USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 230 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 GLY N :NH3+ -178:sc= 0.228 (180deg=0.218) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.6 K(o=-1.6,f=-6.5!) USER MOD Single : A 14 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.022) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00472 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= -0.0444 (180deg=-0.327) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.923 -0.771 2.137 1.00 0.00 N ATOM 2 CA GLY A 1 3.087 0.309 1.644 1.00 0.00 C ATOM 3 C GLY A 1 3.803 1.180 0.631 1.00 0.00 C ATOM 4 O GLY A 1 3.464 2.351 0.459 1.00 0.00 O ATOM 0 H1 GLY A 1 3.377 -1.357 2.801 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.241 -1.356 1.338 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.751 -0.374 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.189 -0.109 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.762 0.925 2.483 1.00 0.00 H new ATOM 8 N TYR A 2 4.797 0.609 -0.040 1.00 0.00 N ATOM 9 CA TYR A 2 5.566 1.343 -1.038 1.00 0.00 C ATOM 10 C TYR A 2 6.087 2.658 -0.466 1.00 0.00 C ATOM 11 O TYR A 2 6.120 3.679 -1.154 1.00 0.00 O ATOM 12 CB TYR A 2 4.707 1.617 -2.274 1.00 0.00 C ATOM 13 CG TYR A 2 5.503 2.071 -3.477 1.00 0.00 C ATOM 14 CD1 TYR A 2 5.353 3.353 -3.990 1.00 0.00 C ATOM 15 CD2 TYR A 2 6.404 1.217 -4.101 1.00 0.00 C ATOM 16 CE1 TYR A 2 6.078 3.772 -5.089 1.00 0.00 C ATOM 17 CE2 TYR A 2 7.134 1.627 -5.199 1.00 0.00 C ATOM 18 CZ TYR A 2 6.967 2.906 -5.690 1.00 0.00 C ATOM 19 OH TYR A 2 7.692 3.318 -6.785 1.00 0.00 O ATOM 0 H TYR A 2 5.089 -0.360 0.089 1.00 0.00 H new ATOM 0 HA TYR A 2 6.420 0.729 -1.325 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.158 0.711 -2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.967 2.379 -2.030 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.658 4.034 -3.522 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.536 0.215 -3.721 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.949 4.772 -5.475 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.832 0.951 -5.671 1.00 0.00 H new ATOM 0 HH TYR A 2 8.272 2.588 -7.086 1.00 0.00 H new ATOM 29 N CYS A 3 6.495 2.625 0.798 1.00 0.00 N ATOM 30 CA CYS A 3 7.015 3.812 1.466 1.00 0.00 C ATOM 31 C CYS A 3 8.541 3.794 1.496 1.00 0.00 C ATOM 32 O CYS A 3 9.175 2.958 0.853 1.00 0.00 O ATOM 33 CB CYS A 3 6.467 3.903 2.891 1.00 0.00 C ATOM 34 SG CYS A 3 4.865 3.067 3.126 1.00 0.00 S ATOM 0 H CYS A 3 6.476 1.788 1.381 1.00 0.00 H new ATOM 0 HA CYS A 3 6.690 4.687 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.195 3.470 3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.360 4.953 3.161 1.00 0.00 H new ATOM 39 N ALA A 4 9.123 4.722 2.248 1.00 0.00 N ATOM 40 CA ALA A 4 10.573 4.812 2.365 1.00 0.00 C ATOM 41 C ALA A 4 11.081 3.990 3.545 1.00 0.00 C ATOM 42 O ALA A 4 10.842 4.333 4.703 1.00 0.00 O ATOM 43 CB ALA A 4 11.002 6.264 2.507 1.00 0.00 C ATOM 0 H ALA A 4 8.612 5.422 2.786 1.00 0.00 H new ATOM 0 HA ALA A 4 11.012 4.403 1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.087 6.316 2.593 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.681 6.826 1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.546 6.692 3.400 1.00 0.00 H new ATOM 49 N THR A 5 11.782 2.901 3.244 1.00 0.00 N ATOM 50 CA THR A 5 12.322 2.029 4.280 1.00 0.00 C ATOM 51 C THR A 5 13.657 2.552 4.798 1.00 0.00 C ATOM 52 O THR A 5 14.199 3.526 4.275 1.00 0.00 O ATOM 53 CB THR A 5 12.512 0.592 3.761 1.00 0.00 C ATOM 54 OG1 THR A 5 12.997 0.618 2.414 1.00 0.00 O ATOM 55 CG2 THR A 5 11.205 -0.183 3.820 1.00 0.00 C ATOM 0 H THR A 5 11.989 2.602 2.291 1.00 0.00 H new ATOM 0 HA THR A 5 11.598 2.020 5.095 1.00 0.00 H new ATOM 0 HB THR A 5 13.240 0.092 4.400 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.117 -0.300 2.092 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.365 -1.195 3.448 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.854 -0.226 4.851 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.458 0.316 3.203 1.00 0.00 H new ATOM 63 N LYS A 6 14.183 1.898 5.828 1.00 0.00 N ATOM 64 CA LYS A 6 15.457 2.295 6.416 1.00 0.00 C ATOM 65 C LYS A 6 16.505 2.535 5.334 1.00 0.00 C ATOM 66 O LYS A 6 16.648 1.738 4.407 1.00 0.00 O ATOM 67 CB LYS A 6 15.949 1.221 7.389 1.00 0.00 C ATOM 68 CG LYS A 6 17.065 1.695 8.305 1.00 0.00 C ATOM 69 CD LYS A 6 18.162 0.652 8.434 1.00 0.00 C ATOM 70 CE LYS A 6 19.189 1.049 9.483 1.00 0.00 C ATOM 71 NZ LYS A 6 19.607 -0.111 10.317 1.00 0.00 N ATOM 0 H LYS A 6 13.747 1.091 6.273 1.00 0.00 H new ATOM 0 HA LYS A 6 15.303 3.227 6.960 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.110 0.882 7.997 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.299 0.360 6.820 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.487 2.622 7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 6 16.657 1.919 9.291 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.722 -0.309 8.700 1.00 0.00 H new ATOM 0 HD3 LYS A 6 18.656 0.521 7.471 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.063 1.477 8.992 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.772 1.826 10.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.307 0.201 11.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.777 -0.504 10.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.029 -0.842 9.709 1.00 0.00 H new ATOM 85 N GLY A 7 17.238 3.637 5.460 1.00 0.00 N ATOM 86 CA GLY A 7 18.264 3.961 4.486 1.00 0.00 C ATOM 87 C GLY A 7 17.753 4.867 3.384 1.00 0.00 C ATOM 88 O GLY A 7 18.533 5.558 2.728 1.00 0.00 O ATOM 0 H GLY A 7 17.140 4.311 6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.100 4.445 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.647 3.040 4.046 1.00 0.00 H new ATOM 92 N ILE A 8 16.440 4.865 3.179 1.00 0.00 N ATOM 93 CA ILE A 8 15.827 5.693 2.149 1.00 0.00 C ATOM 94 C ILE A 8 15.560 7.103 2.664 1.00 0.00 C ATOM 95 O ILE A 8 15.014 7.287 3.752 1.00 0.00 O ATOM 96 CB ILE A 8 14.504 5.082 1.649 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.693 3.600 1.322 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.998 5.839 0.430 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.654 3.350 0.181 1.00 0.00 C ATOM 0 H ILE A 8 15.781 4.299 3.713 1.00 0.00 H new ATOM 0 HA ILE A 8 16.533 5.739 1.320 1.00 0.00 H new ATOM 0 HB ILE A 8 13.759 5.168 2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.055 3.084 2.211 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.725 3.165 1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.063 5.395 0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.829 6.883 0.694 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.739 5.782 -0.367 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.739 2.278 0.005 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.283 3.837 -0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.634 3.755 0.435 1.00 0.00 H new ATOM 111 N LYS A 9 15.948 8.099 1.873 1.00 0.00 N ATOM 112 CA LYS A 9 15.748 9.494 2.246 1.00 0.00 C ATOM 113 C LYS A 9 14.300 9.748 2.650 1.00 0.00 C ATOM 114 O LYS A 9 13.372 9.213 2.042 1.00 0.00 O ATOM 115 CB LYS A 9 16.134 10.414 1.085 1.00 0.00 C ATOM 116 CG LYS A 9 17.572 10.244 0.627 1.00 0.00 C ATOM 117 CD LYS A 9 18.427 11.438 1.020 1.00 0.00 C ATOM 118 CE LYS A 9 19.882 11.234 0.629 1.00 0.00 C ATOM 119 NZ LYS A 9 20.811 11.900 1.584 1.00 0.00 N ATOM 0 H LYS A 9 16.403 7.965 0.970 1.00 0.00 H new ATOM 0 HA LYS A 9 16.388 9.710 3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.468 10.222 0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.977 11.450 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.989 9.337 1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.598 10.117 -0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.042 12.337 0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.357 11.598 2.096 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.102 10.167 0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.047 11.628 -0.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.793 11.738 1.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.618 12.922 1.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.671 11.506 2.536 1.00 0.00 H new ATOM 133 N CYS A 10 14.112 10.568 3.678 1.00 0.00 N ATOM 134 CA CYS A 10 12.776 10.894 4.163 1.00 0.00 C ATOM 135 C CYS A 10 12.514 12.394 4.066 1.00 0.00 C ATOM 136 O CYS A 10 11.540 12.901 4.622 1.00 0.00 O ATOM 137 CB CYS A 10 12.608 10.428 5.611 1.00 0.00 C ATOM 138 SG CYS A 10 13.231 11.610 6.849 1.00 0.00 S ATOM 0 H CYS A 10 14.869 11.019 4.192 1.00 0.00 H new ATOM 0 HA CYS A 10 12.052 10.375 3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.551 10.242 5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.127 9.478 5.738 1.00 0.00 H new ATOM 143 N ASN A 11 13.390 13.098 3.357 1.00 0.00 N ATOM 144 CA ASN A 11 13.253 14.540 3.187 1.00 0.00 C ATOM 145 C ASN A 11 11.974 14.880 2.428 1.00 0.00 C ATOM 146 O ASN A 11 11.348 15.910 2.677 1.00 0.00 O ATOM 147 CB ASN A 11 14.466 15.104 2.443 1.00 0.00 C ATOM 148 CG ASN A 11 14.615 14.518 1.053 1.00 0.00 C ATOM 149 OD1 ASN A 11 14.512 13.306 0.863 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.860 15.379 0.071 1.00 0.00 N ATOM 0 H ASN A 11 14.202 12.694 2.891 1.00 0.00 H new ATOM 0 HA ASN A 11 13.198 14.994 4.177 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.372 16.187 2.369 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.369 14.901 3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.971 15.043 -0.886 1.00 0.00 H new ATOM 0 HD22 ASN A 11 14.937 16.376 0.274 1.00 0.00 H new ATOM 157 N ASP A 12 11.592 14.007 1.502 1.00 0.00 N ATOM 158 CA ASP A 12 10.387 14.213 0.708 1.00 0.00 C ATOM 159 C ASP A 12 9.368 13.108 0.970 1.00 0.00 C ATOM 160 O ASP A 12 8.270 13.367 1.462 1.00 0.00 O ATOM 161 CB ASP A 12 10.734 14.262 -0.781 1.00 0.00 C ATOM 162 CG ASP A 12 11.869 13.324 -1.142 1.00 0.00 C ATOM 163 OD1 ASP A 12 11.601 12.124 -1.358 1.00 0.00 O ATOM 164 OD2 ASP A 12 13.025 13.792 -1.210 1.00 0.00 O ATOM 0 H ASP A 12 12.100 13.150 1.283 1.00 0.00 H new ATOM 0 HA ASP A 12 9.946 15.166 1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.852 14.002 -1.365 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.008 15.281 -1.054 1.00 0.00 H new ATOM 169 N ILE A 13 9.740 11.877 0.636 1.00 0.00 N ATOM 170 CA ILE A 13 8.859 10.733 0.835 1.00 0.00 C ATOM 171 C ILE A 13 8.809 10.326 2.304 1.00 0.00 C ATOM 172 O ILE A 13 9.790 10.474 3.034 1.00 0.00 O ATOM 173 CB ILE A 13 9.307 9.523 -0.006 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.294 8.384 0.118 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.690 9.060 0.428 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.323 7.419 -1.047 1.00 0.00 C ATOM 0 H ILE A 13 10.645 11.646 0.226 1.00 0.00 H new ATOM 0 HA ILE A 13 7.865 11.041 0.512 1.00 0.00 H new ATOM 0 HB ILE A 13 9.358 9.825 -1.052 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.488 7.835 1.039 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.293 8.807 0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.993 8.204 -0.175 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.405 9.872 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.664 8.772 1.479 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.579 6.638 -0.891 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.099 7.955 -1.969 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.312 6.968 -1.121 1.00 0.00 H new ATOM 188 N HIS A 14 7.661 9.810 2.731 1.00 0.00 N ATOM 189 CA HIS A 14 7.484 9.378 4.113 1.00 0.00 C ATOM 190 C HIS A 14 7.751 7.883 4.254 1.00 0.00 C ATOM 191 O HIS A 14 7.652 7.130 3.284 1.00 0.00 O ATOM 192 CB HIS A 14 6.070 9.704 4.594 1.00 0.00 C ATOM 193 CG HIS A 14 5.985 9.978 6.064 1.00 0.00 C ATOM 194 ND1 HIS A 14 4.937 9.549 6.851 1.00 0.00 N ATOM 195 CD2 HIS A 14 6.827 10.640 6.891 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.137 9.937 8.097 1.00 0.00 C ATOM 197 NE2 HIS A 14 6.278 10.601 8.149 1.00 0.00 N ATOM 0 H HIS A 14 6.840 9.681 2.140 1.00 0.00 H new ATOM 0 HA HIS A 14 8.203 9.916 4.731 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.701 10.573 4.049 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.411 8.871 4.349 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.758 11.112 6.613 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.480 9.744 8.932 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.685 11.017 8.987 1.00 0.00 H new ATOM 205 N CYS A 15 8.089 7.458 5.467 1.00 0.00 N ATOM 206 CA CYS A 15 8.371 6.053 5.735 1.00 0.00 C ATOM 207 C CYS A 15 7.104 5.315 6.156 1.00 0.00 C ATOM 208 O CYS A 15 6.169 5.916 6.686 1.00 0.00 O ATOM 209 CB CYS A 15 9.436 5.925 6.826 1.00 0.00 C ATOM 210 SG CYS A 15 10.679 7.257 6.813 1.00 0.00 S ATOM 0 H CYS A 15 8.174 8.067 6.281 1.00 0.00 H new ATOM 0 HA CYS A 15 8.745 5.601 4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.944 5.911 7.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.944 4.967 6.712 1.00 0.00 H new ATOM 215 N CYS A 16 7.081 4.008 5.917 1.00 0.00 N ATOM 216 CA CYS A 16 5.930 3.186 6.270 1.00 0.00 C ATOM 217 C CYS A 16 5.740 3.137 7.784 1.00 0.00 C ATOM 218 O CYS A 16 6.685 3.344 8.545 1.00 0.00 O ATOM 219 CB CYS A 16 6.101 1.768 5.721 1.00 0.00 C ATOM 220 SG CYS A 16 5.338 1.507 4.087 1.00 0.00 S ATOM 0 H CYS A 16 7.847 3.495 5.480 1.00 0.00 H new ATOM 0 HA CYS A 16 5.043 3.637 5.824 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.165 1.542 5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.669 1.061 6.429 1.00 0.00 H new ATOM 225 N SER A 17 4.512 2.863 8.212 1.00 0.00 N ATOM 226 CA SER A 17 4.197 2.790 9.634 1.00 0.00 C ATOM 227 C SER A 17 5.175 1.872 10.361 1.00 0.00 C ATOM 228 O SER A 17 5.293 0.691 10.037 1.00 0.00 O ATOM 229 CB SER A 17 2.765 2.292 9.836 1.00 0.00 C ATOM 230 OG SER A 17 2.201 2.827 11.020 1.00 0.00 O ATOM 0 H SER A 17 3.719 2.688 7.595 1.00 0.00 H new ATOM 0 HA SER A 17 4.288 3.792 10.053 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.154 2.575 8.979 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.759 1.203 9.887 1.00 0.00 H new ATOM 0 HG SER A 17 1.285 2.495 11.125 1.00 0.00 H new ATOM 236 N GLY A 18 5.874 2.424 11.348 1.00 0.00 N ATOM 237 CA GLY A 18 6.833 1.642 12.106 1.00 0.00 C ATOM 238 C GLY A 18 8.234 2.216 12.036 1.00 0.00 C ATOM 239 O GLY A 18 9.081 1.911 12.877 1.00 0.00 O ATOM 0 H GLY A 18 5.793 3.399 11.636 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.515 1.594 13.148 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.843 0.620 11.728 1.00 0.00 H new ATOM 243 N LEU A 19 8.482 3.047 11.029 1.00 0.00 N ATOM 244 CA LEU A 19 9.792 3.663 10.851 1.00 0.00 C ATOM 245 C LEU A 19 9.741 5.153 11.177 1.00 0.00 C ATOM 246 O LEU A 19 8.683 5.778 11.113 1.00 0.00 O ATOM 247 CB LEU A 19 10.281 3.461 9.416 1.00 0.00 C ATOM 248 CG LEU A 19 10.591 2.019 9.010 1.00 0.00 C ATOM 249 CD1 LEU A 19 10.868 1.933 7.517 1.00 0.00 C ATOM 250 CD2 LEU A 19 11.774 1.484 9.805 1.00 0.00 C ATOM 0 H LEU A 19 7.793 3.309 10.324 1.00 0.00 H new ATOM 0 HA LEU A 19 10.489 3.182 11.537 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.525 3.854 8.737 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.181 4.059 9.272 1.00 0.00 H new ATOM 0 HG LEU A 19 9.720 1.403 9.233 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.087 0.900 7.246 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.993 2.276 6.964 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.723 2.562 7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.981 0.457 9.503 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.651 2.102 9.613 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.539 1.509 10.869 1.00 0.00 H new ATOM 262 N LYS A 20 10.893 5.716 11.526 1.00 0.00 N ATOM 263 CA LYS A 20 10.983 7.132 11.859 1.00 0.00 C ATOM 264 C LYS A 20 11.716 7.903 10.766 1.00 0.00 C ATOM 265 O LYS A 20 12.624 7.376 10.123 1.00 0.00 O ATOM 266 CB LYS A 20 11.701 7.318 13.198 1.00 0.00 C ATOM 267 CG LYS A 20 10.791 7.157 14.403 1.00 0.00 C ATOM 268 CD LYS A 20 11.428 7.721 15.662 1.00 0.00 C ATOM 269 CE LYS A 20 10.492 8.682 16.378 1.00 0.00 C ATOM 270 NZ LYS A 20 10.827 8.810 17.824 1.00 0.00 N ATOM 0 H LYS A 20 11.778 5.212 11.585 1.00 0.00 H new ATOM 0 HA LYS A 20 9.970 7.525 11.939 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.514 6.596 13.268 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.153 8.310 13.224 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.844 7.663 14.215 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.564 6.101 14.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.695 6.905 16.333 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.353 8.237 15.403 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.547 9.662 15.905 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.464 8.334 16.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.166 9.474 18.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.750 7.879 18.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.799 9.166 17.925 1.00 0.00 H new ATOM 284 N CYS A 21 11.317 9.154 10.562 1.00 0.00 N ATOM 285 CA CYS A 21 11.937 9.999 9.548 1.00 0.00 C ATOM 286 C CYS A 21 13.033 10.868 10.158 1.00 0.00 C ATOM 287 O CYS A 21 12.766 11.959 10.661 1.00 0.00 O ATOM 288 CB CYS A 21 10.884 10.883 8.878 1.00 0.00 C ATOM 289 SG CYS A 21 11.577 12.192 7.816 1.00 0.00 S ATOM 0 H CYS A 21 10.567 9.605 11.086 1.00 0.00 H new ATOM 0 HA CYS A 21 12.389 9.350 8.798 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.226 10.254 8.278 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.268 11.344 9.650 1.00 0.00 H new ATOM 294 N ASP A 22 14.266 10.375 10.110 1.00 0.00 N ATOM 295 CA ASP A 22 15.403 11.106 10.657 1.00 0.00 C ATOM 296 C ASP A 22 15.569 12.453 9.960 1.00 0.00 C ATOM 297 O ASP A 22 16.088 12.526 8.845 1.00 0.00 O ATOM 298 CB ASP A 22 16.683 10.282 10.514 1.00 0.00 C ATOM 299 CG ASP A 22 17.689 10.580 11.608 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.663 9.810 11.744 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.502 11.583 12.328 1.00 0.00 O ATOM 0 H ASP A 22 14.503 9.473 9.698 1.00 0.00 H new ATOM 0 HA ASP A 22 15.213 11.286 11.715 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.433 9.221 10.534 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.136 10.485 9.543 1.00 0.00 H new ATOM 306 N SER A 23 15.126 13.516 10.623 1.00 0.00 N ATOM 307 CA SER A 23 15.221 14.860 10.064 1.00 0.00 C ATOM 308 C SER A 23 16.660 15.365 10.107 1.00 0.00 C ATOM 309 O SER A 23 16.998 16.366 9.476 1.00 0.00 O ATOM 310 CB SER A 23 14.309 15.819 10.831 1.00 0.00 C ATOM 311 OG SER A 23 14.530 15.727 12.228 1.00 0.00 O ATOM 0 H SER A 23 14.698 13.473 11.548 1.00 0.00 H new ATOM 0 HA SER A 23 14.900 14.818 9.023 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.489 16.841 10.498 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.267 15.590 10.609 1.00 0.00 H new ATOM 0 HG SER A 23 13.936 16.351 12.695 1.00 0.00 H new ATOM 317 N LYS A 24 17.505 14.664 10.856 1.00 0.00 N ATOM 318 CA LYS A 24 18.908 15.038 10.981 1.00 0.00 C ATOM 319 C LYS A 24 19.731 14.459 9.835 1.00 0.00 C ATOM 320 O LYS A 24 20.583 15.139 9.264 1.00 0.00 O ATOM 321 CB LYS A 24 19.468 14.554 12.321 1.00 0.00 C ATOM 322 CG LYS A 24 18.883 15.276 13.522 1.00 0.00 C ATOM 323 CD LYS A 24 19.859 15.302 14.686 1.00 0.00 C ATOM 324 CE LYS A 24 20.113 16.722 15.169 1.00 0.00 C ATOM 325 NZ LYS A 24 20.301 16.781 16.645 1.00 0.00 N ATOM 0 H LYS A 24 17.242 13.833 11.386 1.00 0.00 H new ATOM 0 HA LYS A 24 18.973 16.125 10.937 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.276 13.486 12.421 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.550 14.684 12.321 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.621 16.297 13.242 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.961 14.784 13.830 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.464 14.703 15.506 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.801 14.846 14.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.998 17.121 14.674 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.275 17.358 14.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.472 17.765 16.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.446 16.424 17.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.117 16.195 16.915 1.00 0.00 H new ATOM 339 N ARG A 25 19.468 13.199 9.502 1.00 0.00 N ATOM 340 CA ARG A 25 20.184 12.529 8.423 1.00 0.00 C ATOM 341 C ARG A 25 19.340 12.491 7.152 1.00 0.00 C ATOM 342 O ARG A 25 19.751 11.927 6.138 1.00 0.00 O ATOM 343 CB ARG A 25 20.562 11.106 8.840 1.00 0.00 C ATOM 344 CG ARG A 25 21.441 11.048 10.079 1.00 0.00 C ATOM 345 CD ARG A 25 22.162 9.714 10.187 1.00 0.00 C ATOM 346 NE ARG A 25 23.595 9.884 10.414 1.00 0.00 N ATOM 347 CZ ARG A 25 24.112 10.316 11.559 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.317 10.620 12.576 1.00 0.00 N ATOM 349 NH2 ARG A 25 25.426 10.444 11.689 1.00 0.00 N ATOM 0 H ARG A 25 18.765 12.622 9.964 1.00 0.00 H new ATOM 0 HA ARG A 25 21.093 13.094 8.218 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.651 10.536 9.024 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.081 10.620 8.014 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.172 11.856 10.047 1.00 0.00 H new ATOM 0 HG3 ARG A 25 20.830 11.206 10.968 1.00 0.00 H new ATOM 0 HD2 ARG A 25 21.732 9.134 11.004 1.00 0.00 H new ATOM 0 HD3 ARG A 25 22.005 9.142 9.273 1.00 0.00 H new ATOM 0 HE ARG A 25 24.234 9.659 9.651 1.00 0.00 H new ATOM 0 HH11 ARG A 25 22.306 10.522 12.480 1.00 0.00 H new ATOM 0 HH12 ARG A 25 23.716 10.951 13.454 1.00 0.00 H new ATOM 0 HH21 ARG A 25 26.041 10.211 10.909 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.822 10.776 12.569 1.00 0.00 H new ATOM 363 N LYS A 26 18.158 13.094 7.215 1.00 0.00 N ATOM 364 CA LYS A 26 17.255 13.130 6.070 1.00 0.00 C ATOM 365 C LYS A 26 17.024 11.729 5.515 1.00 0.00 C ATOM 366 O LYS A 26 17.027 11.523 4.301 1.00 0.00 O ATOM 367 CB LYS A 26 17.823 14.037 4.975 1.00 0.00 C ATOM 368 CG LYS A 26 18.126 15.447 5.450 1.00 0.00 C ATOM 369 CD LYS A 26 16.866 16.164 5.907 1.00 0.00 C ATOM 370 CE LYS A 26 17.133 17.634 6.192 1.00 0.00 C ATOM 371 NZ LYS A 26 17.518 18.377 4.960 1.00 0.00 N ATOM 0 H LYS A 26 17.802 13.565 8.047 1.00 0.00 H new ATOM 0 HA LYS A 26 16.299 13.531 6.406 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.737 13.591 4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.112 14.085 4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 26 18.842 15.409 6.271 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.595 16.011 4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.097 16.075 5.140 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.478 15.683 6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 26 16.242 18.087 6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.928 17.722 6.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.396 19.398 5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 18.513 18.179 4.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.914 18.074 4.169 1.00 0.00 H new ATOM 385 N VAL A 27 16.821 10.768 6.411 1.00 0.00 N ATOM 386 CA VAL A 27 16.585 9.386 6.010 1.00 0.00 C ATOM 387 C VAL A 27 15.708 8.662 7.025 1.00 0.00 C ATOM 388 O VAL A 27 15.520 9.132 8.147 1.00 0.00 O ATOM 389 CB VAL A 27 17.908 8.615 5.848 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.652 9.083 4.606 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.773 8.775 7.089 1.00 0.00 C ATOM 0 H VAL A 27 16.815 10.921 7.419 1.00 0.00 H new ATOM 0 HA VAL A 27 16.072 9.418 5.049 1.00 0.00 H new ATOM 0 HB VAL A 27 17.678 7.556 5.727 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.584 8.526 4.509 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.033 8.911 3.725 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.872 10.147 4.693 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.704 8.224 6.957 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.995 9.831 7.244 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.240 8.385 7.956 1.00 0.00 H new ATOM 401 N CYS A 28 15.174 7.513 6.623 1.00 0.00 N ATOM 402 CA CYS A 28 14.316 6.722 7.497 1.00 0.00 C ATOM 403 C CYS A 28 15.146 5.803 8.388 1.00 0.00 C ATOM 404 O CYS A 28 16.141 5.226 7.947 1.00 0.00 O ATOM 405 CB CYS A 28 13.332 5.894 6.667 1.00 0.00 C ATOM 406 SG CYS A 28 12.226 6.888 5.616 1.00 0.00 S ATOM 0 H CYS A 28 15.320 7.109 5.698 1.00 0.00 H new ATOM 0 HA CYS A 28 13.757 7.408 8.134 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.895 5.206 6.036 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.727 5.286 7.340 1.00 0.00 H new ATOM 411 N VAL A 29 14.731 5.671 9.644 1.00 0.00 N ATOM 412 CA VAL A 29 15.435 4.821 10.597 1.00 0.00 C ATOM 413 C VAL A 29 14.459 4.127 11.540 1.00 0.00 C ATOM 414 O VAL A 29 13.432 4.693 11.915 1.00 0.00 O ATOM 415 CB VAL A 29 16.448 5.630 11.428 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.543 6.193 10.535 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.744 6.743 12.189 1.00 0.00 C ATOM 0 H VAL A 29 13.911 6.142 10.025 1.00 0.00 H new ATOM 0 HA VAL A 29 15.970 4.070 10.016 1.00 0.00 H new ATOM 0 HB VAL A 29 16.912 4.962 12.154 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.249 6.762 11.140 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.066 5.374 10.040 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.100 6.847 9.784 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.475 7.305 12.771 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.251 7.411 11.483 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.001 6.312 12.859 1.00 0.00 H new ATOM 427 N LYS A 30 14.786 2.897 11.921 1.00 0.00 N ATOM 428 CA LYS A 30 13.940 2.125 12.823 1.00 0.00 C ATOM 429 C LYS A 30 14.095 2.607 14.262 1.00 0.00 C ATOM 430 O LYS A 30 15.053 2.250 14.946 1.00 0.00 O ATOM 431 CB LYS A 30 14.287 0.637 12.732 1.00 0.00 C ATOM 432 CG LYS A 30 13.300 -0.263 13.454 1.00 0.00 C ATOM 433 CD LYS A 30 14.008 -1.242 14.376 1.00 0.00 C ATOM 434 CE LYS A 30 13.044 -1.866 15.373 1.00 0.00 C ATOM 435 NZ LYS A 30 13.502 -1.681 16.778 1.00 0.00 N ATOM 0 H LYS A 30 15.632 2.413 11.619 1.00 0.00 H new ATOM 0 HA LYS A 30 12.903 2.270 12.520 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.330 0.346 11.682 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.282 0.478 13.148 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.607 0.347 14.033 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.707 -0.814 12.724 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.478 -2.027 13.783 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.805 -0.727 14.912 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.057 -1.420 15.251 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.942 -2.930 15.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.818 -2.120 17.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.433 -2.128 16.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.575 -0.665 16.988 1.00 0.00 H new ATOM 449 N GLY A 31 13.145 3.419 14.715 1.00 0.00 N ATOM 450 CA GLY A 31 13.195 3.935 16.070 1.00 0.00 C ATOM 451 C GLY A 31 12.414 3.078 17.046 1.00 0.00 C ATOM 452 O GLY A 31 11.934 2.001 16.691 1.00 0.00 O ATOM 0 H GLY A 31 12.342 3.729 14.168 1.00 0.00 H new ATOM 0 HA2 GLY A 31 14.234 3.995 16.395 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.798 4.950 16.084 1.00 0.00 H new TER 456 GLY A 31