USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 180 hydrogens (0 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+ -146:sc= 0.447 (180deg=0.0515) USER MOD Single : A 2 LYS NZ :NH3+ -133:sc= -0.143 (180deg=-0.457) USER MOD Single : A 4 LYS NZ :NH3+ -140:sc= -1.79! (180deg=-3.31!) USER MOD Single : A 6 GLN : amide:sc= -1.4 K(o=-1.4,f=-6.7!) USER MOD Single : A 7 SER OG : rot 30:sc= 0.41 USER MOD Single : A 10 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0583) USER MOD Single : A 11 THR OG1 : rot -62:sc= 1.3 USER MOD Single : A 12 SER OG : rot -61:sc= 0.179 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -38:sc= 0.329 USER MOD Single : A 19 SER OG : rot -110:sc= -1.78 USER MOD Single : A 23 SER OG : rot -14:sc= 0.836 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.993 -1.293 7.808 1.00 0.00 N ATOM 2 CA CYS A 1 10.651 -0.714 7.519 1.00 0.00 C ATOM 3 C CYS A 1 10.801 0.693 6.913 1.00 0.00 C ATOM 4 O CYS A 1 11.897 1.216 6.836 1.00 0.00 O ATOM 5 CB CYS A 1 9.840 -0.650 8.823 1.00 0.00 C ATOM 6 SG CYS A 1 10.666 -0.088 10.335 1.00 0.00 S ATOM 0 H1 CYS A 1 11.968 -2.321 7.656 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.699 -0.866 7.174 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.251 -1.096 8.796 1.00 0.00 H new ATOM 0 HA CYS A 1 10.129 -1.344 6.799 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.987 0.005 8.650 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.443 -1.647 9.014 1.00 0.00 H new ATOM 13 N LYS A 2 9.695 1.269 6.504 1.00 0.00 N ATOM 14 CA LYS A 2 9.714 2.638 5.893 1.00 0.00 C ATOM 15 C LYS A 2 9.428 3.724 6.935 1.00 0.00 C ATOM 16 O LYS A 2 9.204 3.439 8.095 1.00 0.00 O ATOM 17 CB LYS A 2 8.651 2.719 4.776 1.00 0.00 C ATOM 18 CG LYS A 2 8.806 1.564 3.767 1.00 0.00 C ATOM 19 CD LYS A 2 9.910 1.886 2.736 1.00 0.00 C ATOM 20 CE LYS A 2 9.829 0.892 1.561 1.00 0.00 C ATOM 21 NZ LYS A 2 9.979 -0.506 2.056 1.00 0.00 N ATOM 0 H LYS A 2 8.770 0.845 6.568 1.00 0.00 H new ATOM 0 HA LYS A 2 10.710 2.808 5.484 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.655 2.688 5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.740 3.673 4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.052 0.643 4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.860 1.394 3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.793 2.906 2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.891 1.827 3.208 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.874 1.003 1.047 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.610 1.113 0.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.662 -1.014 1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.321 -0.492 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.059 -0.989 2.017 1.00 0.00 H new ATOM 35 N LEU A 3 9.450 4.948 6.473 1.00 0.00 N ATOM 36 CA LEU A 3 9.194 6.131 7.332 1.00 0.00 C ATOM 37 C LEU A 3 7.920 6.824 6.810 1.00 0.00 C ATOM 38 O LEU A 3 7.468 6.550 5.714 1.00 0.00 O ATOM 39 CB LEU A 3 10.468 7.005 7.220 1.00 0.00 C ATOM 40 CG LEU A 3 10.567 8.125 8.283 1.00 0.00 C ATOM 41 CD1 LEU A 3 9.748 9.360 7.841 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.127 7.617 9.671 1.00 0.00 C ATOM 0 H LEU A 3 9.643 5.178 5.498 1.00 0.00 H new ATOM 0 HA LEU A 3 9.015 5.901 8.382 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.344 6.362 7.304 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.498 7.457 6.229 1.00 0.00 H new ATOM 0 HG LEU A 3 11.611 8.427 8.369 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.827 10.139 8.599 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.136 9.734 6.894 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.702 9.078 7.718 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.207 8.426 10.397 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.093 7.275 9.622 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.769 6.791 9.976 1.00 0.00 H new ATOM 54 N LYS A 4 7.369 7.700 7.608 1.00 0.00 N ATOM 55 CA LYS A 4 6.130 8.433 7.205 1.00 0.00 C ATOM 56 C LYS A 4 6.364 9.218 5.901 1.00 0.00 C ATOM 57 O LYS A 4 7.232 10.067 5.829 1.00 0.00 O ATOM 58 CB LYS A 4 5.737 9.393 8.353 1.00 0.00 C ATOM 59 CG LYS A 4 4.278 9.887 8.172 1.00 0.00 C ATOM 60 CD LYS A 4 4.265 11.254 7.448 1.00 0.00 C ATOM 61 CE LYS A 4 2.834 11.595 7.012 1.00 0.00 C ATOM 62 NZ LYS A 4 2.839 12.866 6.234 1.00 0.00 N ATOM 0 H LYS A 4 7.727 7.942 8.532 1.00 0.00 H new ATOM 0 HA LYS A 4 5.324 7.723 7.022 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.839 8.884 9.312 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.416 10.245 8.371 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.707 9.157 7.598 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.793 9.977 9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.649 12.031 8.110 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.922 11.222 6.579 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.425 10.787 6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.190 11.694 7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.012 13.438 6.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.708 13.397 6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.801 12.651 5.217 1.00 0.00 H new ATOM 76 N GLY A 5 5.571 8.895 4.913 1.00 0.00 N ATOM 77 CA GLY A 5 5.665 9.563 3.579 1.00 0.00 C ATOM 78 C GLY A 5 6.441 8.736 2.544 1.00 0.00 C ATOM 79 O GLY A 5 6.769 9.250 1.491 1.00 0.00 O ATOM 0 H GLY A 5 4.846 8.180 4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.660 9.753 3.203 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.150 10.532 3.698 1.00 0.00 H new ATOM 83 N GLN A 6 6.713 7.492 2.862 1.00 0.00 N ATOM 84 CA GLN A 6 7.470 6.606 1.916 1.00 0.00 C ATOM 85 C GLN A 6 6.553 5.638 1.161 1.00 0.00 C ATOM 86 O GLN A 6 5.405 5.447 1.511 1.00 0.00 O ATOM 87 CB GLN A 6 8.522 5.798 2.712 1.00 0.00 C ATOM 88 CG GLN A 6 9.908 6.486 2.654 1.00 0.00 C ATOM 89 CD GLN A 6 10.010 7.669 3.634 1.00 0.00 C ATOM 90 OE1 GLN A 6 9.035 8.209 4.120 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.199 8.104 3.949 1.00 0.00 N ATOM 0 H GLN A 6 6.442 7.049 3.740 1.00 0.00 H new ATOM 0 HA GLN A 6 7.950 7.246 1.176 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.203 5.701 3.750 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.595 4.789 2.306 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.684 5.756 2.885 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.095 6.839 1.640 1.00 0.00 H new ATOM 0 HE21 GLN A 6 12.026 7.661 3.549 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.301 8.887 4.595 1.00 0.00 H new ATOM 100 N SER A 7 7.127 5.057 0.136 1.00 0.00 N ATOM 101 CA SER A 7 6.412 4.081 -0.734 1.00 0.00 C ATOM 102 C SER A 7 5.907 2.858 0.049 1.00 0.00 C ATOM 103 O SER A 7 6.671 2.159 0.685 1.00 0.00 O ATOM 104 CB SER A 7 7.381 3.645 -1.845 1.00 0.00 C ATOM 105 OG SER A 7 8.556 3.218 -1.166 1.00 0.00 O ATOM 0 H SER A 7 8.094 5.228 -0.139 1.00 0.00 H new ATOM 0 HA SER A 7 5.528 4.561 -1.153 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.957 2.839 -2.444 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.596 4.469 -2.526 1.00 0.00 H new ATOM 0 HG SER A 7 8.315 2.869 -0.283 1.00 0.00 H new ATOM 111 N CYS A 8 4.617 2.656 -0.031 1.00 0.00 N ATOM 112 CA CYS A 8 3.959 1.511 0.669 1.00 0.00 C ATOM 113 C CYS A 8 2.614 1.181 -0.002 1.00 0.00 C ATOM 114 O CYS A 8 2.310 1.677 -1.070 1.00 0.00 O ATOM 115 CB CYS A 8 3.720 1.904 2.113 1.00 0.00 C ATOM 116 SG CYS A 8 2.486 3.204 2.343 1.00 0.00 S ATOM 0 H CYS A 8 3.979 3.248 -0.563 1.00 0.00 H new ATOM 0 HA CYS A 8 4.601 0.631 0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.406 1.021 2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.663 2.236 2.547 1.00 0.00 H new ATOM 121 N ARG A 9 1.855 0.343 0.663 1.00 0.00 N ATOM 122 CA ARG A 9 0.519 -0.084 0.164 1.00 0.00 C ATOM 123 C ARG A 9 -0.396 -0.374 1.363 1.00 0.00 C ATOM 124 O ARG A 9 0.013 -1.012 2.316 1.00 0.00 O ATOM 125 CB ARG A 9 0.690 -1.350 -0.687 1.00 0.00 C ATOM 126 CG ARG A 9 -0.645 -1.654 -1.387 1.00 0.00 C ATOM 127 CD ARG A 9 -0.617 -3.052 -2.032 1.00 0.00 C ATOM 128 NE ARG A 9 0.374 -3.052 -3.158 1.00 0.00 N ATOM 129 CZ ARG A 9 1.608 -3.469 -3.010 1.00 0.00 C ATOM 130 NH1 ARG A 9 2.040 -3.910 -1.857 1.00 0.00 N ATOM 131 NH2 ARG A 9 2.392 -3.430 -4.051 1.00 0.00 N ATOM 0 H ARG A 9 2.119 -0.072 1.557 1.00 0.00 H new ATOM 0 HA ARG A 9 0.072 0.703 -0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.480 -1.206 -1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.988 -2.190 -0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.460 -1.597 -0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.841 -0.900 -2.150 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.344 -3.803 -1.291 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.608 -3.315 -2.403 1.00 0.00 H new ATOM 0 HE ARG A 9 0.076 -2.715 -4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.413 -3.934 -1.053 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.004 -4.230 -1.762 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.039 -3.083 -4.943 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.359 -3.746 -3.974 1.00 0.00 H new ATOM 145 N LYS A 10 -1.613 0.107 1.275 1.00 0.00 N ATOM 146 CA LYS A 10 -2.612 -0.106 2.371 1.00 0.00 C ATOM 147 C LYS A 10 -2.741 -1.613 2.666 1.00 0.00 C ATOM 148 O LYS A 10 -2.445 -2.428 1.814 1.00 0.00 O ATOM 149 CB LYS A 10 -3.979 0.467 1.931 1.00 0.00 C ATOM 150 CG LYS A 10 -4.392 -0.081 0.535 1.00 0.00 C ATOM 151 CD LYS A 10 -4.190 1.009 -0.546 1.00 0.00 C ATOM 152 CE LYS A 10 -4.080 0.350 -1.932 1.00 0.00 C ATOM 153 NZ LYS A 10 -5.357 -0.337 -2.274 1.00 0.00 N ATOM 0 H LYS A 10 -1.961 0.645 0.481 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.282 0.404 3.276 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.740 0.207 2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.927 1.555 1.897 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.797 -0.961 0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.435 -0.397 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.025 1.709 -0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.288 1.583 -0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.851 1.104 -2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.259 -0.367 -1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.330 -0.647 -3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.482 -1.164 -1.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.152 0.320 -2.138 1.00 0.00 H new ATOM 167 N THR A 11 -3.176 -1.924 3.864 1.00 0.00 N ATOM 168 CA THR A 11 -3.359 -3.346 4.330 1.00 0.00 C ATOM 169 C THR A 11 -2.028 -4.136 4.293 1.00 0.00 C ATOM 170 O THR A 11 -2.000 -5.325 4.548 1.00 0.00 O ATOM 171 CB THR A 11 -4.444 -4.085 3.440 1.00 0.00 C ATOM 172 OG1 THR A 11 -3.800 -4.579 2.272 1.00 0.00 O ATOM 173 CG2 THR A 11 -5.543 -3.136 2.914 1.00 0.00 C ATOM 0 H THR A 11 -3.422 -1.227 4.567 1.00 0.00 H new ATOM 0 HA THR A 11 -3.702 -3.308 5.364 1.00 0.00 H new ATOM 0 HB THR A 11 -4.890 -4.854 4.070 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.441 -3.828 1.754 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.255 -3.701 2.312 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.062 -2.679 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.089 -2.357 2.302 1.00 0.00 H new ATOM 181 N SER A 12 -0.971 -3.433 3.971 1.00 0.00 N ATOM 182 CA SER A 12 0.402 -4.014 3.884 1.00 0.00 C ATOM 183 C SER A 12 1.320 -2.813 4.148 1.00 0.00 C ATOM 184 O SER A 12 2.231 -2.520 3.396 1.00 0.00 O ATOM 185 CB SER A 12 0.603 -4.598 2.470 1.00 0.00 C ATOM 186 OG SER A 12 1.901 -5.176 2.511 1.00 0.00 O ATOM 0 H SER A 12 -1.008 -2.437 3.756 1.00 0.00 H new ATOM 0 HA SER A 12 0.597 -4.825 4.586 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.157 -5.343 2.235 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.536 -3.823 1.706 1.00 0.00 H new ATOM 0 HG SER A 12 2.563 -4.480 2.703 1.00 0.00 H new ATOM 192 N TYR A 13 0.999 -2.170 5.244 1.00 0.00 N ATOM 193 CA TYR A 13 1.719 -0.958 5.743 1.00 0.00 C ATOM 194 C TYR A 13 3.163 -0.807 5.285 1.00 0.00 C ATOM 195 O TYR A 13 3.501 0.198 4.697 1.00 0.00 O ATOM 196 CB TYR A 13 1.662 -0.968 7.280 1.00 0.00 C ATOM 197 CG TYR A 13 0.260 -0.501 7.704 1.00 0.00 C ATOM 198 CD1 TYR A 13 -0.038 0.847 7.760 1.00 0.00 C ATOM 199 CD2 TYR A 13 -0.721 -1.416 8.031 1.00 0.00 C ATOM 200 CE1 TYR A 13 -1.294 1.274 8.134 1.00 0.00 C ATOM 201 CE2 TYR A 13 -1.979 -0.989 8.404 1.00 0.00 C ATOM 202 CZ TYR A 13 -2.274 0.359 8.459 1.00 0.00 C ATOM 203 OH TYR A 13 -3.532 0.785 8.832 1.00 0.00 O ATOM 0 H TYR A 13 0.224 -2.454 5.843 1.00 0.00 H new ATOM 0 HA TYR A 13 1.206 -0.101 5.307 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.863 -1.969 7.663 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.425 -0.309 7.694 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.721 1.573 7.508 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.502 -2.473 7.995 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.512 2.331 8.173 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.739 -1.715 8.655 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.097 0.008 9.025 1.00 0.00 H new ATOM 213 N ASP A 14 3.971 -1.795 5.570 1.00 0.00 N ATOM 214 CA ASP A 14 5.420 -1.776 5.173 1.00 0.00 C ATOM 215 C ASP A 14 6.169 -0.588 5.827 1.00 0.00 C ATOM 216 O ASP A 14 7.346 -0.398 5.597 1.00 0.00 O ATOM 217 CB ASP A 14 5.472 -1.724 3.595 1.00 0.00 C ATOM 218 CG ASP A 14 6.885 -1.479 3.030 1.00 0.00 C ATOM 219 OD1 ASP A 14 7.790 -2.178 3.458 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.975 -0.597 2.191 1.00 0.00 O ATOM 0 H ASP A 14 3.685 -2.635 6.073 1.00 0.00 H new ATOM 0 HA ASP A 14 5.930 -2.671 5.529 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.089 -2.663 3.196 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.808 -0.934 3.244 1.00 0.00 H new ATOM 225 N CYS A 15 5.459 0.168 6.630 1.00 0.00 N ATOM 226 CA CYS A 15 6.067 1.346 7.324 1.00 0.00 C ATOM 227 C CYS A 15 6.287 0.973 8.784 1.00 0.00 C ATOM 228 O CYS A 15 5.542 0.207 9.364 1.00 0.00 O ATOM 229 CB CYS A 15 5.128 2.574 7.233 1.00 0.00 C ATOM 230 SG CYS A 15 4.056 2.695 5.784 1.00 0.00 S ATOM 0 H CYS A 15 4.472 0.016 6.836 1.00 0.00 H new ATOM 0 HA CYS A 15 7.013 1.607 6.849 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.496 2.581 8.121 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.744 3.473 7.272 1.00 0.00 H new ATOM 235 N CYS A 16 7.327 1.553 9.314 1.00 0.00 N ATOM 236 CA CYS A 16 7.736 1.333 10.728 1.00 0.00 C ATOM 237 C CYS A 16 6.576 1.580 11.684 1.00 0.00 C ATOM 238 O CYS A 16 6.164 0.729 12.447 1.00 0.00 O ATOM 239 CB CYS A 16 8.868 2.271 11.016 1.00 0.00 C ATOM 240 SG CYS A 16 10.481 1.921 10.271 1.00 0.00 S ATOM 0 H CYS A 16 7.933 2.195 8.803 1.00 0.00 H new ATOM 0 HA CYS A 16 8.046 0.298 10.872 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.563 3.268 10.697 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.002 2.309 12.097 1.00 0.00 H new ATOM 245 N SER A 17 6.109 2.789 11.567 1.00 0.00 N ATOM 246 CA SER A 17 4.968 3.277 12.399 1.00 0.00 C ATOM 247 C SER A 17 3.604 2.711 11.956 1.00 0.00 C ATOM 248 O SER A 17 2.634 2.860 12.675 1.00 0.00 O ATOM 249 CB SER A 17 4.944 4.815 12.321 1.00 0.00 C ATOM 250 OG SER A 17 4.116 5.214 13.405 1.00 0.00 O ATOM 0 H SER A 17 6.478 3.480 10.913 1.00 0.00 H new ATOM 0 HA SER A 17 5.124 2.929 13.420 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.947 5.233 12.413 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.542 5.158 11.368 1.00 0.00 H new ATOM 0 HG SER A 17 3.369 4.586 13.495 1.00 0.00 H new ATOM 256 N GLY A 18 3.556 2.082 10.805 1.00 0.00 N ATOM 257 CA GLY A 18 2.262 1.507 10.304 1.00 0.00 C ATOM 258 C GLY A 18 1.290 2.677 10.088 1.00 0.00 C ATOM 259 O GLY A 18 0.346 2.856 10.832 1.00 0.00 O ATOM 0 H GLY A 18 4.357 1.941 10.189 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.419 0.962 9.373 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.854 0.797 11.023 1.00 0.00 H new ATOM 263 N SER A 19 1.575 3.428 9.056 1.00 0.00 N ATOM 264 CA SER A 19 0.758 4.627 8.676 1.00 0.00 C ATOM 265 C SER A 19 -0.005 4.497 7.360 1.00 0.00 C ATOM 266 O SER A 19 -1.126 4.946 7.237 1.00 0.00 O ATOM 267 CB SER A 19 1.714 5.791 8.603 1.00 0.00 C ATOM 268 OG SER A 19 2.656 5.431 7.602 1.00 0.00 O ATOM 0 H SER A 19 2.368 3.255 8.438 1.00 0.00 H new ATOM 0 HA SER A 19 -0.020 4.756 9.429 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.194 6.713 8.342 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.203 5.961 9.562 1.00 0.00 H new ATOM 0 HG SER A 19 3.524 5.251 8.019 1.00 0.00 H new ATOM 274 N CYS A 20 0.682 3.892 6.433 1.00 0.00 N ATOM 275 CA CYS A 20 0.156 3.640 5.042 1.00 0.00 C ATOM 276 C CYS A 20 -1.359 3.678 4.812 1.00 0.00 C ATOM 277 O CYS A 20 -2.142 3.127 5.562 1.00 0.00 O ATOM 278 CB CYS A 20 0.643 2.282 4.536 1.00 0.00 C ATOM 279 SG CYS A 20 0.771 2.211 2.733 1.00 0.00 S ATOM 0 H CYS A 20 1.629 3.543 6.581 1.00 0.00 H new ATOM 0 HA CYS A 20 0.552 4.498 4.498 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.617 2.064 4.974 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.041 1.505 4.878 1.00 0.00 H new ATOM 284 N GLY A 21 -1.689 4.350 3.738 1.00 0.00 N ATOM 285 CA GLY A 21 -3.111 4.527 3.310 1.00 0.00 C ATOM 286 C GLY A 21 -3.290 5.944 2.748 1.00 0.00 C ATOM 287 O GLY A 21 -4.398 6.404 2.555 1.00 0.00 O ATOM 0 H GLY A 21 -1.010 4.797 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.372 3.786 2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.781 4.370 4.155 1.00 0.00 H new ATOM 291 N ARG A 22 -2.171 6.583 2.506 1.00 0.00 N ATOM 292 CA ARG A 22 -2.136 7.970 1.959 1.00 0.00 C ATOM 293 C ARG A 22 -1.978 7.895 0.430 1.00 0.00 C ATOM 294 O ARG A 22 -1.367 8.750 -0.182 1.00 0.00 O ATOM 295 CB ARG A 22 -0.947 8.696 2.618 1.00 0.00 C ATOM 296 CG ARG A 22 -1.290 10.174 2.863 1.00 0.00 C ATOM 297 CD ARG A 22 -1.970 10.337 4.239 1.00 0.00 C ATOM 298 NE ARG A 22 -1.982 11.792 4.594 1.00 0.00 N ATOM 299 CZ ARG A 22 -0.908 12.410 5.023 1.00 0.00 C ATOM 300 NH1 ARG A 22 0.222 11.768 5.157 1.00 0.00 N ATOM 301 NH2 ARG A 22 -1.005 13.678 5.310 1.00 0.00 N ATOM 0 H ARG A 22 -1.248 6.182 2.673 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.054 8.518 2.174 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.696 8.213 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.068 8.621 1.978 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.383 10.778 2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.951 10.538 2.076 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.987 9.946 4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.433 9.767 4.997 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.851 12.318 4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.275 10.776 4.927 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.051 12.259 5.492 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.897 14.159 5.198 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.189 14.189 5.646 1.00 0.00 H new ATOM 315 N SER A 23 -2.547 6.843 -0.106 1.00 0.00 N ATOM 316 CA SER A 23 -2.550 6.523 -1.569 1.00 0.00 C ATOM 317 C SER A 23 -1.113 6.331 -2.080 1.00 0.00 C ATOM 318 O SER A 23 -0.536 7.153 -2.767 1.00 0.00 O ATOM 319 CB SER A 23 -3.317 7.678 -2.344 1.00 0.00 C ATOM 320 OG SER A 23 -2.464 8.808 -2.462 1.00 0.00 O ATOM 0 H SER A 23 -3.042 6.148 0.453 1.00 0.00 H new ATOM 0 HA SER A 23 -3.073 5.584 -1.749 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.619 7.331 -3.332 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.227 7.949 -1.809 1.00 0.00 H new ATOM 0 HG SER A 23 -1.702 8.708 -1.853 1.00 0.00 H new ATOM 326 N GLY A 24 -0.583 5.196 -1.697 1.00 0.00 N ATOM 327 CA GLY A 24 0.807 4.807 -2.083 1.00 0.00 C ATOM 328 C GLY A 24 1.847 5.336 -1.086 1.00 0.00 C ATOM 329 O GLY A 24 3.000 4.957 -1.165 1.00 0.00 O ATOM 0 H GLY A 24 -1.067 4.508 -1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.878 3.721 -2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.029 5.193 -3.078 1.00 0.00 H new ATOM 333 N LYS A 25 1.419 6.187 -0.182 1.00 0.00 N ATOM 334 CA LYS A 25 2.359 6.761 0.836 1.00 0.00 C ATOM 335 C LYS A 25 2.033 6.275 2.257 1.00 0.00 C ATOM 336 O LYS A 25 0.907 5.932 2.575 1.00 0.00 O ATOM 337 CB LYS A 25 2.285 8.329 0.740 1.00 0.00 C ATOM 338 CG LYS A 25 2.553 9.011 2.087 1.00 0.00 C ATOM 339 CD LYS A 25 2.579 10.557 1.925 1.00 0.00 C ATOM 340 CE LYS A 25 3.775 11.018 1.056 1.00 0.00 C ATOM 341 NZ LYS A 25 4.496 12.134 1.733 1.00 0.00 N ATOM 0 H LYS A 25 0.455 6.510 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 25 3.372 6.420 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.012 8.680 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.300 8.622 0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.781 8.728 2.803 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.505 8.667 2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.647 10.892 1.469 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.640 11.026 2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.456 10.184 0.887 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.421 11.343 0.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.425 12.268 1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.941 13.009 1.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.625 11.904 2.739 1.00 0.00 H new ATOM 355 N CYS A 26 3.075 6.274 3.056 1.00 0.00 N ATOM 356 CA CYS A 26 2.967 5.842 4.476 1.00 0.00 C ATOM 357 C CYS A 26 2.277 6.953 5.285 1.00 0.00 C ATOM 358 O CYS A 26 2.849 7.981 5.584 1.00 0.00 O ATOM 359 CB CYS A 26 4.391 5.550 4.992 1.00 0.00 C ATOM 360 SG CYS A 26 5.062 3.932 4.547 1.00 0.00 S ATOM 0 H CYS A 26 4.012 6.561 2.772 1.00 0.00 H new ATOM 0 HA CYS A 26 2.367 4.938 4.579 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.062 6.320 4.611 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.390 5.638 6.078 1.00 0.00 H new