USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 202 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 5 THR OG1 : rot 180:sc= 0.0434 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= -2.94 K(o=-2.9,f=-11!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0734 X(o=-0.073,f=0) 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= 0.0297 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.659 2.385 1.089 1.00 0.00 N ATOM 30 CA CYS A 3 7.126 3.591 1.761 1.00 0.00 C ATOM 31 C CYS A 3 8.650 3.641 1.793 1.00 0.00 C ATOM 32 O CYS A 3 9.322 2.831 1.155 1.00 0.00 O ATOM 33 CB CYS A 3 6.572 3.653 3.186 1.00 0.00 C ATOM 34 SG CYS A 3 5.010 2.745 3.418 1.00 0.00 S ATOM 0 HA CYS A 3 6.764 4.453 1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.318 3.252 3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.417 4.697 3.459 1.00 0.00 H new ATOM 39 N ALA A 4 9.190 4.598 2.541 1.00 0.00 N ATOM 40 CA ALA A 4 10.635 4.752 2.659 1.00 0.00 C ATOM 41 C ALA A 4 11.185 3.911 3.806 1.00 0.00 C ATOM 42 O ALA A 4 10.969 4.223 4.978 1.00 0.00 O ATOM 43 CB ALA A 4 10.995 6.217 2.855 1.00 0.00 C ATOM 0 H ALA A 4 8.648 5.278 3.074 1.00 0.00 H new ATOM 0 HA ALA A 4 11.090 4.398 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.077 6.317 2.942 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.644 6.795 2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.522 6.589 3.764 1.00 0.00 H new ATOM 49 N THR A 5 11.898 2.843 3.462 1.00 0.00 N ATOM 50 CA THR A 5 12.478 1.957 4.463 1.00 0.00 C ATOM 51 C THR A 5 13.816 2.490 4.961 1.00 0.00 C ATOM 52 O THR A 5 14.340 3.471 4.434 1.00 0.00 O ATOM 53 CB THR A 5 12.680 0.535 3.905 1.00 0.00 C ATOM 54 OG1 THR A 5 13.135 0.602 2.549 1.00 0.00 O ATOM 55 CG2 THR A 5 11.386 -0.262 3.972 1.00 0.00 C ATOM 0 H THR A 5 12.087 2.571 2.497 1.00 0.00 H new ATOM 0 HA THR A 5 11.774 1.917 5.295 1.00 0.00 H new ATOM 0 HB THR A 5 13.430 0.032 4.516 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.263 -0.305 2.202 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.554 -1.262 3.573 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.057 -0.336 5.009 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.619 0.240 3.383 1.00 0.00 H new ATOM 63 N LYS A 6 14.366 1.837 5.979 1.00 0.00 N ATOM 64 CA LYS A 6 15.646 2.244 6.548 1.00 0.00 C ATOM 65 C LYS A 6 16.677 2.486 5.450 1.00 0.00 C ATOM 66 O LYS A 6 16.827 1.675 4.537 1.00 0.00 O ATOM 67 CB LYS A 6 16.159 1.177 7.517 1.00 0.00 C ATOM 68 CG LYS A 6 17.497 1.520 8.147 1.00 0.00 C ATOM 69 CD LYS A 6 17.725 0.741 9.432 1.00 0.00 C ATOM 70 CE LYS A 6 18.552 1.539 10.429 1.00 0.00 C ATOM 71 NZ LYS A 6 20.005 1.496 10.104 1.00 0.00 N ATOM 0 H LYS A 6 13.945 1.023 6.427 1.00 0.00 H new ATOM 0 HA LYS A 6 15.494 3.177 7.091 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.422 1.031 8.307 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.249 0.229 6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.299 1.302 7.441 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.538 2.589 8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.764 0.484 9.878 1.00 0.00 H new ATOM 0 HD3 LYS A 6 18.232 -0.197 9.205 1.00 0.00 H new ATOM 0 HE2 LYS A 6 18.212 2.575 10.437 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.392 1.144 11.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.534 2.051 10.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 20.336 0.510 10.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.161 1.897 9.157 1.00 0.00 H new ATOM 85 N GLY A 7 17.386 3.607 5.547 1.00 0.00 N ATOM 86 CA GLY A 7 18.394 3.934 4.556 1.00 0.00 C ATOM 87 C GLY A 7 17.843 4.781 3.426 1.00 0.00 C ATOM 88 O GLY A 7 18.598 5.446 2.715 1.00 0.00 O ATOM 0 H GLY A 7 17.280 4.294 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.214 4.466 5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.809 3.013 4.147 1.00 0.00 H new ATOM 92 N ILE A 8 16.526 4.757 3.259 1.00 0.00 N ATOM 93 CA ILE A 8 15.875 5.529 2.207 1.00 0.00 C ATOM 94 C ILE A 8 15.604 6.959 2.661 1.00 0.00 C ATOM 95 O ILE A 8 14.979 7.185 3.697 1.00 0.00 O ATOM 96 CB ILE A 8 14.548 4.880 1.772 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.752 3.391 1.487 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.989 5.587 0.546 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.680 3.119 0.324 1.00 0.00 C ATOM 0 H ILE A 8 15.888 4.212 3.838 1.00 0.00 H new ATOM 0 HA ILE A 8 16.558 5.544 1.358 1.00 0.00 H new ATOM 0 HB ILE A 8 13.829 4.980 2.585 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.151 2.910 2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.784 2.933 1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.051 5.117 0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.811 6.636 0.781 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.704 5.515 -0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.778 2.043 0.180 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.272 3.570 -0.580 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.660 3.547 0.533 1.00 0.00 H new ATOM 111 N LYS A 9 16.078 7.922 1.878 1.00 0.00 N ATOM 112 CA LYS A 9 15.885 9.332 2.196 1.00 0.00 C ATOM 113 C LYS A 9 14.414 9.633 2.465 1.00 0.00 C ATOM 114 O LYS A 9 13.527 9.072 1.820 1.00 0.00 O ATOM 115 CB LYS A 9 16.395 10.209 1.051 1.00 0.00 C ATOM 116 CG LYS A 9 17.891 10.093 0.815 1.00 0.00 C ATOM 117 CD LYS A 9 18.650 11.228 1.481 1.00 0.00 C ATOM 118 CE LYS A 9 19.685 11.831 0.544 1.00 0.00 C ATOM 119 NZ LYS A 9 19.966 13.257 0.871 1.00 0.00 N ATOM 0 H LYS A 9 16.599 7.752 1.018 1.00 0.00 H new ATOM 0 HA LYS A 9 16.454 9.556 3.098 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.869 9.938 0.135 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.149 11.249 1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.248 9.139 1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.093 10.098 -0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.949 12.001 1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 9 19.143 10.859 2.380 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.609 11.256 0.605 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.331 11.757 -0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 20.676 13.631 0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 19.090 13.811 0.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.328 13.325 1.843 1.00 0.00 H new ATOM 133 N CYS A 10 14.161 10.522 3.419 1.00 0.00 N ATOM 134 CA CYS A 10 12.798 10.899 3.772 1.00 0.00 C ATOM 135 C CYS A 10 12.608 12.410 3.673 1.00 0.00 C ATOM 136 O CYS A 10 11.737 12.981 4.329 1.00 0.00 O ATOM 137 CB CYS A 10 12.466 10.424 5.188 1.00 0.00 C ATOM 138 SG CYS A 10 13.232 11.422 6.506 1.00 0.00 S ATOM 0 H CYS A 10 14.883 10.995 3.962 1.00 0.00 H new ATOM 0 HA CYS A 10 12.120 10.419 3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.384 10.437 5.320 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.788 9.388 5.297 1.00 0.00 H new ATOM 143 N ASN A 11 13.430 13.051 2.848 1.00 0.00 N ATOM 144 CA ASN A 11 13.353 14.495 2.663 1.00 0.00 C ATOM 145 C ASN A 11 11.946 14.917 2.250 1.00 0.00 C ATOM 146 O ASN A 11 11.533 16.053 2.485 1.00 0.00 O ATOM 147 CB ASN A 11 14.364 14.950 1.609 1.00 0.00 C ATOM 148 CG ASN A 11 15.785 14.555 1.962 1.00 0.00 C ATOM 149 OD1 ASN A 11 16.089 13.374 2.130 1.00 0.00 O ATOM 150 ND2 ASN A 11 16.662 15.545 2.077 1.00 0.00 N ATOM 0 H ASN A 11 14.156 12.593 2.298 1.00 0.00 H new ATOM 0 HA ASN A 11 13.591 14.971 3.614 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.099 14.517 0.644 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.308 16.033 1.499 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.633 15.341 2.314 1.00 0.00 H new ATOM 0 HD22 ASN A 11 16.365 16.509 1.929 1.00 0.00 H new ATOM 157 N ASP A 12 11.215 13.994 1.634 1.00 0.00 N ATOM 158 CA ASP A 12 9.854 14.269 1.189 1.00 0.00 C ATOM 159 C ASP A 12 8.951 13.062 1.425 1.00 0.00 C ATOM 160 O ASP A 12 7.825 13.202 1.905 1.00 0.00 O ATOM 161 CB ASP A 12 9.845 14.645 -0.294 1.00 0.00 C ATOM 162 CG ASP A 12 8.650 15.500 -0.667 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.809 16.735 -0.760 1.00 0.00 O ATOM 164 OD2 ASP A 12 7.555 14.933 -0.868 1.00 0.00 O ATOM 0 H ASP A 12 11.542 13.049 1.432 1.00 0.00 H new ATOM 0 HA ASP A 12 9.471 15.107 1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.762 15.182 -0.535 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.840 13.736 -0.896 1.00 0.00 H new ATOM 169 N ILE A 13 9.452 11.879 1.085 1.00 0.00 N ATOM 170 CA ILE A 13 8.690 10.649 1.261 1.00 0.00 C ATOM 171 C ILE A 13 8.684 10.210 2.721 1.00 0.00 C ATOM 172 O ILE A 13 9.676 10.370 3.433 1.00 0.00 O ATOM 173 CB ILE A 13 9.257 9.508 0.395 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.302 8.313 0.400 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.633 9.096 0.897 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.023 7.756 -0.979 1.00 0.00 C ATOM 0 H ILE A 13 10.382 11.747 0.686 1.00 0.00 H new ATOM 0 HA ILE A 13 7.669 10.862 0.945 1.00 0.00 H new ATOM 0 HB ILE A 13 9.358 9.864 -0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.723 7.524 1.023 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.360 8.613 0.859 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.021 8.289 0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.309 9.949 0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.556 8.754 1.929 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.339 6.911 -0.899 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.572 8.530 -1.600 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.957 7.425 -1.433 1.00 0.00 H new ATOM 188 N HIS A 14 7.561 9.653 3.161 1.00 0.00 N ATOM 189 CA HIS A 14 7.426 9.187 4.537 1.00 0.00 C ATOM 190 C HIS A 14 7.733 7.696 4.638 1.00 0.00 C ATOM 191 O HIS A 14 7.643 6.964 3.651 1.00 0.00 O ATOM 192 CB HIS A 14 6.015 9.466 5.056 1.00 0.00 C ATOM 193 CG HIS A 14 5.957 9.700 6.534 1.00 0.00 C ATOM 194 ND1 HIS A 14 5.060 9.058 7.363 1.00 0.00 N ATOM 195 CD2 HIS A 14 6.692 10.509 7.333 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.245 9.464 8.606 1.00 0.00 C ATOM 197 NE2 HIS A 14 6.230 10.345 8.615 1.00 0.00 N ATOM 0 H HIS A 14 6.731 9.513 2.585 1.00 0.00 H new ATOM 0 HA HIS A 14 8.144 9.730 5.151 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.614 10.339 4.542 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.371 8.624 4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.493 11.162 7.020 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.686 9.132 9.469 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.589 10.825 9.440 1.00 0.00 H new ATOM 205 N CYS A 15 8.095 7.251 5.837 1.00 0.00 N ATOM 206 CA CYS A 15 8.416 5.848 6.067 1.00 0.00 C ATOM 207 C CYS A 15 7.173 5.066 6.482 1.00 0.00 C ATOM 208 O CYS A 15 6.224 5.631 7.025 1.00 0.00 O ATOM 209 CB CYS A 15 9.495 5.720 7.145 1.00 0.00 C ATOM 210 SG CYS A 15 10.697 7.089 7.159 1.00 0.00 S ATOM 0 H CYS A 15 8.173 7.842 6.664 1.00 0.00 H new ATOM 0 HA CYS A 15 8.792 5.430 5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.013 5.663 8.121 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.030 4.782 6.999 1.00 0.00 H new ATOM 215 N CYS A 16 7.186 3.763 6.221 1.00 0.00 N ATOM 216 CA CYS A 16 6.061 2.903 6.566 1.00 0.00 C ATOM 217 C CYS A 16 5.862 2.846 8.078 1.00 0.00 C ATOM 218 O CYS A 16 6.797 3.073 8.846 1.00 0.00 O ATOM 219 CB CYS A 16 6.284 1.492 6.017 1.00 0.00 C ATOM 220 SG CYS A 16 5.547 1.208 4.375 1.00 0.00 S ATOM 0 H CYS A 16 7.964 3.280 5.772 1.00 0.00 H new ATOM 0 HA CYS A 16 5.163 3.324 6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.356 1.301 5.960 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.868 0.770 6.720 1.00 0.00 H new ATOM 225 N SER A 17 4.638 2.543 8.497 1.00 0.00 N ATOM 226 CA SER A 17 4.315 2.460 9.917 1.00 0.00 C ATOM 227 C SER A 17 5.308 1.561 10.648 1.00 0.00 C ATOM 228 O SER A 17 5.283 0.340 10.501 1.00 0.00 O ATOM 229 CB SER A 17 2.893 1.930 10.108 1.00 0.00 C ATOM 230 OG SER A 17 1.961 2.690 9.359 1.00 0.00 O ATOM 0 H SER A 17 3.854 2.351 7.874 1.00 0.00 H new ATOM 0 HA SER A 17 4.381 3.463 10.339 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.846 0.885 9.800 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.628 1.963 11.165 1.00 0.00 H new ATOM 0 HG SER A 17 1.060 2.330 9.497 1.00 0.00 H new ATOM 236 N GLY A 18 6.183 2.177 11.438 1.00 0.00 N ATOM 237 CA GLY A 18 7.172 1.418 12.181 1.00 0.00 C ATOM 238 C GLY A 18 8.562 2.015 12.071 1.00 0.00 C ATOM 239 O GLY A 18 9.471 1.628 12.807 1.00 0.00 O ATOM 0 H GLY A 18 6.224 3.187 11.576 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.880 1.375 13.230 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.190 0.392 11.813 1.00 0.00 H new ATOM 243 N LEU A 19 8.728 2.957 11.150 1.00 0.00 N ATOM 244 CA LEU A 19 10.018 3.607 10.945 1.00 0.00 C ATOM 245 C LEU A 19 9.910 5.113 11.163 1.00 0.00 C ATOM 246 O LEU A 19 8.867 5.715 10.906 1.00 0.00 O ATOM 247 CB LEU A 19 10.537 3.320 9.535 1.00 0.00 C ATOM 248 CG LEU A 19 10.864 1.859 9.224 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.142 1.678 7.740 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.052 1.391 10.051 1.00 0.00 C ATOM 0 H LEU A 19 7.986 3.288 10.533 1.00 0.00 H new ATOM 0 HA LEU A 19 10.721 3.203 11.674 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.792 3.665 8.818 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.436 3.915 9.372 1.00 0.00 H new ATOM 0 HG LEU A 19 10.000 1.250 9.488 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.373 0.632 7.538 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.263 1.973 7.167 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.990 2.299 7.450 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.271 0.349 9.817 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.922 2.005 9.818 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.816 1.483 11.111 1.00 0.00 H new ATOM 262 N LYS A 20 10.995 5.716 11.636 1.00 0.00 N ATOM 263 CA LYS A 20 11.024 7.152 11.886 1.00 0.00 C ATOM 264 C LYS A 20 11.796 7.880 10.789 1.00 0.00 C ATOM 265 O LYS A 20 12.758 7.347 10.236 1.00 0.00 O ATOM 266 CB LYS A 20 11.660 7.441 13.248 1.00 0.00 C ATOM 267 CG LYS A 20 13.116 7.019 13.342 1.00 0.00 C ATOM 268 CD LYS A 20 13.871 7.847 14.368 1.00 0.00 C ATOM 269 CE LYS A 20 13.277 7.688 15.759 1.00 0.00 C ATOM 270 NZ LYS A 20 14.328 7.452 16.787 1.00 0.00 N ATOM 0 H LYS A 20 11.866 5.232 11.854 1.00 0.00 H new ATOM 0 HA LYS A 20 9.997 7.516 11.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.586 8.509 13.455 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.091 6.926 14.022 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.173 5.964 13.611 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.590 7.126 12.367 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.918 7.545 14.382 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.846 8.898 14.079 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.711 8.583 16.017 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.574 6.855 15.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.883 7.349 17.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.852 6.584 16.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.985 8.258 16.804 1.00 0.00 H new ATOM 284 N CYS A 21 11.368 9.099 10.481 1.00 0.00 N ATOM 285 CA CYS A 21 12.019 9.901 9.451 1.00 0.00 C ATOM 286 C CYS A 21 13.058 10.834 10.065 1.00 0.00 C ATOM 287 O CYS A 21 12.730 11.925 10.531 1.00 0.00 O ATOM 288 CB CYS A 21 10.980 10.714 8.677 1.00 0.00 C ATOM 289 SG CYS A 21 11.693 12.016 7.620 1.00 0.00 S ATOM 0 H CYS A 21 10.573 9.554 10.930 1.00 0.00 H new ATOM 0 HA CYS A 21 12.526 9.224 8.764 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.394 10.037 8.056 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.291 11.173 9.386 1.00 0.00 H new ATOM 294 N ASP A 22 14.313 10.398 10.060 1.00 0.00 N ATOM 295 CA ASP A 22 15.401 11.195 10.615 1.00 0.00 C ATOM 296 C ASP A 22 15.546 12.515 9.864 1.00 0.00 C ATOM 297 O ASP A 22 16.087 12.556 8.759 1.00 0.00 O ATOM 298 CB ASP A 22 16.715 10.413 10.556 1.00 0.00 C ATOM 299 CG ASP A 22 17.667 10.796 11.672 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.536 9.969 12.021 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.544 11.923 12.196 1.00 0.00 O ATOM 0 H ASP A 22 14.602 9.497 9.678 1.00 0.00 H new ATOM 0 HA ASP A 22 15.164 11.415 11.656 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.502 9.346 10.614 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.197 10.590 9.594 1.00 0.00 H new ATOM 306 N SER A 23 15.057 13.591 10.471 1.00 0.00 N ATOM 307 CA SER A 23 15.128 14.913 9.858 1.00 0.00 C ATOM 308 C SER A 23 16.553 15.455 9.898 1.00 0.00 C ATOM 309 O SER A 23 16.875 16.440 9.233 1.00 0.00 O ATOM 310 CB SER A 23 14.182 15.880 10.572 1.00 0.00 C ATOM 311 OG SER A 23 14.240 15.707 11.977 1.00 0.00 O ATOM 0 H SER A 23 14.607 13.574 11.386 1.00 0.00 H new ATOM 0 HA SER A 23 14.823 14.820 8.816 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.446 16.906 10.318 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.162 15.718 10.224 1.00 0.00 H new ATOM 0 HG SER A 23 13.628 16.338 12.410 1.00 0.00 H new ATOM 317 N LYS A 24 17.405 14.804 10.684 1.00 0.00 N ATOM 318 CA LYS A 24 18.797 15.218 10.812 1.00 0.00 C ATOM 319 C LYS A 24 19.646 14.627 9.691 1.00 0.00 C ATOM 320 O LYS A 24 20.484 15.313 9.105 1.00 0.00 O ATOM 321 CB LYS A 24 19.356 14.788 12.170 1.00 0.00 C ATOM 322 CG LYS A 24 18.595 15.365 13.351 1.00 0.00 C ATOM 323 CD LYS A 24 19.522 15.670 14.516 1.00 0.00 C ATOM 324 CE LYS A 24 19.401 17.120 14.959 1.00 0.00 C ATOM 325 NZ LYS A 24 20.056 18.050 13.998 1.00 0.00 N ATOM 0 H LYS A 24 17.155 13.987 11.242 1.00 0.00 H new ATOM 0 HA LYS A 24 18.835 16.305 10.738 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.338 13.700 12.233 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.400 15.094 12.237 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.082 16.277 13.044 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.828 14.660 13.670 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.286 15.012 15.352 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.552 15.461 14.227 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.348 17.383 15.058 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.853 17.238 15.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.952 19.028 14.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.066 17.816 13.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.608 17.956 13.064 1.00 0.00 H new ATOM 339 N ARG A 25 19.423 13.350 9.396 1.00 0.00 N ATOM 340 CA ARG A 25 20.167 12.667 8.345 1.00 0.00 C ATOM 341 C ARG A 25 19.334 12.559 7.071 1.00 0.00 C ATOM 342 O ARG A 25 19.767 11.969 6.081 1.00 0.00 O ATOM 343 CB ARG A 25 20.587 11.272 8.812 1.00 0.00 C ATOM 344 CG ARG A 25 21.419 11.280 10.084 1.00 0.00 C ATOM 345 CD ARG A 25 22.889 11.530 9.786 1.00 0.00 C ATOM 346 NE ARG A 25 23.362 12.780 10.374 1.00 0.00 N ATOM 347 CZ ARG A 25 23.490 12.974 11.682 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.182 12.005 12.533 1.00 0.00 N ATOM 349 NH2 ARG A 25 23.927 14.140 12.141 1.00 0.00 N ATOM 0 H ARG A 25 18.733 12.768 9.870 1.00 0.00 H new ATOM 0 HA ARG A 25 21.059 13.254 8.127 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.694 10.669 8.976 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.157 10.789 8.018 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.047 12.051 10.759 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.308 10.326 10.599 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.483 10.701 10.171 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.041 11.557 8.707 1.00 0.00 H new ATOM 0 HE ARG A 25 23.607 13.546 9.746 1.00 0.00 H new ATOM 0 HH11 ARG A 25 22.846 11.108 12.184 1.00 0.00 H new ATOM 0 HH12 ARG A 25 23.281 12.157 13.537 1.00 0.00 H new ATOM 0 HH21 ARG A 25 24.165 14.888 11.489 1.00 0.00 H new ATOM 0 HH22 ARG A 25 24.025 14.288 13.145 1.00 0.00 H new ATOM 363 N LYS A 26 18.136 13.133 7.104 1.00 0.00 N ATOM 364 CA LYS A 26 17.242 13.104 5.952 1.00 0.00 C ATOM 365 C LYS A 26 17.047 11.676 5.451 1.00 0.00 C ATOM 366 O LYS A 26 17.040 11.427 4.245 1.00 0.00 O ATOM 367 CB LYS A 26 17.796 13.980 4.827 1.00 0.00 C ATOM 368 CG LYS A 26 18.296 15.334 5.301 1.00 0.00 C ATOM 369 CD LYS A 26 19.813 15.411 5.268 1.00 0.00 C ATOM 370 CE LYS A 26 20.349 16.320 6.364 1.00 0.00 C ATOM 371 NZ LYS A 26 20.838 17.617 5.819 1.00 0.00 N ATOM 0 H LYS A 26 17.762 13.624 7.916 1.00 0.00 H new ATOM 0 HA LYS A 26 16.274 13.496 6.265 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.613 13.452 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.018 14.131 4.079 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.877 16.119 4.671 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.943 15.518 6.316 1.00 0.00 H new ATOM 0 HD2 LYS A 26 20.232 14.412 5.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 20.139 15.781 4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.564 16.507 7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 26 21.162 15.817 6.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 21.195 18.208 6.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 21.604 17.441 5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.057 18.109 5.341 1.00 0.00 H new ATOM 385 N VAL A 27 16.889 10.743 6.383 1.00 0.00 N ATOM 386 CA VAL A 27 16.692 9.340 6.036 1.00 0.00 C ATOM 387 C VAL A 27 15.862 8.623 7.094 1.00 0.00 C ATOM 388 O VAL A 27 15.698 9.117 8.210 1.00 0.00 O ATOM 389 CB VAL A 27 18.037 8.609 5.871 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.762 9.097 4.626 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.901 8.797 7.109 1.00 0.00 C ATOM 0 H VAL A 27 16.893 10.933 7.385 1.00 0.00 H new ATOM 0 HA VAL A 27 16.158 9.321 5.086 1.00 0.00 H new ATOM 0 HB VAL A 27 17.839 7.544 5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.710 8.569 4.527 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.146 8.905 3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.950 10.167 4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.848 8.274 6.975 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.092 9.859 7.261 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.383 8.393 7.979 1.00 0.00 H new ATOM 401 N CYS A 28 15.340 7.454 6.737 1.00 0.00 N ATOM 402 CA CYS A 28 14.526 6.667 7.656 1.00 0.00 C ATOM 403 C CYS A 28 15.402 5.769 8.524 1.00 0.00 C ATOM 404 O CYS A 28 16.423 5.251 8.071 1.00 0.00 O ATOM 405 CB CYS A 28 13.519 5.818 6.878 1.00 0.00 C ATOM 406 SG CYS A 28 12.266 6.788 5.979 1.00 0.00 S ATOM 0 H CYS A 28 15.466 7.031 5.818 1.00 0.00 H new ATOM 0 HA CYS A 28 13.985 7.355 8.306 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.059 5.194 6.166 1.00 0.00 H new ATOM 0 HB3 CYS A 28 13.014 5.146 7.572 1.00 0.00 H new ATOM 411 N VAL A 29 14.995 5.587 9.777 1.00 0.00 N ATOM 412 CA VAL A 29 15.740 4.751 10.710 1.00 0.00 C ATOM 413 C VAL A 29 14.812 4.108 11.734 1.00 0.00 C ATOM 414 O VAL A 29 13.672 4.537 11.911 1.00 0.00 O ATOM 415 CB VAL A 29 16.821 5.561 11.449 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.805 6.167 10.460 1.00 0.00 C ATOM 417 CG2 VAL A 29 16.182 6.641 12.309 1.00 0.00 C ATOM 0 H VAL A 29 14.153 6.008 10.169 1.00 0.00 H new ATOM 0 HA VAL A 29 16.221 3.970 10.121 1.00 0.00 H new ATOM 0 HB VAL A 29 17.372 4.886 12.104 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.561 6.736 11.001 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.287 5.371 9.892 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.273 6.829 9.777 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.960 7.204 12.824 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.605 7.315 11.677 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.522 6.179 13.043 1.00 0.00 H new