USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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= 0.0309 USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0242) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.46 K(o=-2.5,f=-3.6!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00207) USER MOD Single : A 23 SER OG : rot -34:sc= 0.0177 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 6.595 2.291 1.137 1.00 0.00 N ATOM 30 CA CYS A 3 7.097 3.511 1.758 1.00 0.00 C ATOM 31 C CYS A 3 8.623 3.529 1.766 1.00 0.00 C ATOM 32 O CYS A 3 9.268 2.664 1.174 1.00 0.00 O ATOM 33 CB CYS A 3 6.567 3.636 3.188 1.00 0.00 C ATOM 34 SG CYS A 3 4.990 2.770 3.474 1.00 0.00 S ATOM 0 HA CYS A 3 6.744 4.359 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.315 3.244 3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.438 4.692 3.425 1.00 0.00 H new ATOM 39 N ALA A 4 9.194 4.521 2.442 1.00 0.00 N ATOM 40 CA ALA A 4 10.643 4.651 2.529 1.00 0.00 C ATOM 41 C ALA A 4 11.191 3.888 3.730 1.00 0.00 C ATOM 42 O ALA A 4 10.987 4.285 4.878 1.00 0.00 O ATOM 43 CB ALA A 4 11.037 6.119 2.610 1.00 0.00 C ATOM 0 H ALA A 4 8.675 5.246 2.937 1.00 0.00 H new ATOM 0 HA ALA A 4 11.077 4.218 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.122 6.201 2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.686 6.640 1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.586 6.569 3.494 1.00 0.00 H new ATOM 49 N THR A 5 11.888 2.789 3.459 1.00 0.00 N ATOM 50 CA THR A 5 12.464 1.968 4.517 1.00 0.00 C ATOM 51 C THR A 5 13.806 2.526 4.977 1.00 0.00 C ATOM 52 O THR A 5 14.314 3.494 4.411 1.00 0.00 O ATOM 53 CB THR A 5 12.657 0.511 4.056 1.00 0.00 C ATOM 54 OG1 THR A 5 13.112 0.484 2.698 1.00 0.00 O ATOM 55 CG2 THR A 5 11.359 -0.272 4.178 1.00 0.00 C ATOM 0 H THR A 5 12.067 2.447 2.515 1.00 0.00 H new ATOM 0 HA THR A 5 11.761 1.987 5.350 1.00 0.00 H new ATOM 0 HB THR A 5 13.404 0.045 4.698 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.234 -0.445 2.412 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.520 -1.298 3.847 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.031 -0.274 5.218 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.594 0.194 3.557 1.00 0.00 H new ATOM 63 N LYS A 6 14.376 1.910 6.007 1.00 0.00 N ATOM 64 CA LYS A 6 15.661 2.343 6.542 1.00 0.00 C ATOM 65 C LYS A 6 16.667 2.578 5.420 1.00 0.00 C ATOM 66 O LYS A 6 16.795 1.763 4.508 1.00 0.00 O ATOM 67 CB LYS A 6 16.206 1.301 7.521 1.00 0.00 C ATOM 68 CG LYS A 6 17.495 1.724 8.205 1.00 0.00 C ATOM 69 CD LYS A 6 17.862 0.779 9.337 1.00 0.00 C ATOM 70 CE LYS A 6 18.259 -0.592 8.811 1.00 0.00 C ATOM 71 NZ LYS A 6 19.606 -0.574 8.176 1.00 0.00 N ATOM 0 H LYS A 6 13.968 1.109 6.488 1.00 0.00 H new ATOM 0 HA LYS A 6 15.508 3.284 7.071 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.451 1.099 8.281 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.378 0.367 6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.304 1.750 7.475 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.386 2.736 8.595 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.685 1.202 9.913 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.016 0.678 10.017 1.00 0.00 H new ATOM 0 HE2 LYS A 6 18.253 -1.311 9.630 1.00 0.00 H new ATOM 0 HE3 LYS A 6 17.520 -0.930 8.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.890 -1.546 7.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.574 0.000 7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.296 -0.164 8.837 1.00 0.00 H new ATOM 85 N GLY A 7 17.380 3.698 5.495 1.00 0.00 N ATOM 86 CA GLY A 7 18.366 4.018 4.480 1.00 0.00 C ATOM 87 C GLY A 7 17.804 4.901 3.383 1.00 0.00 C ATOM 88 O GLY A 7 18.551 5.589 2.687 1.00 0.00 O ATOM 0 H GLY A 7 17.292 4.389 6.240 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.214 4.519 4.947 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.744 3.095 4.041 1.00 0.00 H new ATOM 92 N ILE A 8 16.485 4.880 3.228 1.00 0.00 N ATOM 93 CA ILE A 8 15.824 5.684 2.207 1.00 0.00 C ATOM 94 C ILE A 8 15.547 7.095 2.713 1.00 0.00 C ATOM 95 O ILE A 8 15.080 7.285 3.836 1.00 0.00 O ATOM 96 CB ILE A 8 14.497 5.043 1.757 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.704 3.561 1.438 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.937 5.777 0.549 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.631 3.318 0.268 1.00 0.00 C ATOM 0 H ILE A 8 15.853 4.316 3.796 1.00 0.00 H new ATOM 0 HA ILE A 8 16.502 5.732 1.355 1.00 0.00 H new ATOM 0 HB ILE A 8 13.777 5.123 2.572 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.106 3.061 2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.737 3.105 1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.000 5.312 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.757 6.820 0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.652 5.725 -0.272 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.731 2.246 0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.221 3.789 -0.625 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.611 3.744 0.485 1.00 0.00 H new ATOM 111 N LYS A 9 15.837 8.085 1.875 1.00 0.00 N ATOM 112 CA LYS A 9 15.618 9.481 2.234 1.00 0.00 C ATOM 113 C LYS A 9 14.196 9.695 2.743 1.00 0.00 C ATOM 114 O LYS A 9 13.251 9.075 2.255 1.00 0.00 O ATOM 115 CB LYS A 9 15.881 10.387 1.029 1.00 0.00 C ATOM 116 CG LYS A 9 17.249 10.181 0.401 1.00 0.00 C ATOM 117 CD LYS A 9 18.364 10.401 1.409 1.00 0.00 C ATOM 118 CE LYS A 9 19.570 11.072 0.769 1.00 0.00 C ATOM 119 NZ LYS A 9 20.474 11.674 1.788 1.00 0.00 N ATOM 0 H LYS A 9 16.225 7.946 0.942 1.00 0.00 H new ATOM 0 HA LYS A 9 16.314 9.738 3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.114 10.208 0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.786 11.427 1.340 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.317 9.171 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.373 10.868 -0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.997 11.017 2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.663 9.444 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.123 10.340 0.180 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.232 11.846 0.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.284 12.121 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 19.954 12.390 2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.817 10.931 2.430 1.00 0.00 H new ATOM 133 N CYS A 10 14.051 10.578 3.726 1.00 0.00 N ATOM 134 CA CYS A 10 12.745 10.875 4.301 1.00 0.00 C ATOM 135 C CYS A 10 12.444 12.369 4.226 1.00 0.00 C ATOM 136 O CYS A 10 11.452 12.841 4.780 1.00 0.00 O ATOM 137 CB CYS A 10 12.685 10.404 5.755 1.00 0.00 C ATOM 138 SG CYS A 10 13.282 11.633 6.960 1.00 0.00 S ATOM 0 H CYS A 10 14.823 11.100 4.141 1.00 0.00 H new ATOM 0 HA CYS A 10 11.992 10.341 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.655 10.142 5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.277 9.495 5.856 1.00 0.00 H new ATOM 143 N ASN A 11 13.309 13.107 3.537 1.00 0.00 N ATOM 144 CA ASN A 11 13.136 14.547 3.389 1.00 0.00 C ATOM 145 C ASN A 11 11.872 14.866 2.596 1.00 0.00 C ATOM 146 O ASN A 11 11.267 15.924 2.772 1.00 0.00 O ATOM 147 CB ASN A 11 14.355 15.159 2.695 1.00 0.00 C ATOM 148 CG ASN A 11 14.814 14.339 1.505 1.00 0.00 C ATOM 149 OD1 ASN A 11 15.863 13.695 1.548 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.029 14.360 0.434 1.00 0.00 N ATOM 0 H ASN A 11 14.136 12.731 3.073 1.00 0.00 H new ATOM 0 HA ASN A 11 13.037 14.980 4.385 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.113 16.169 2.365 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.172 15.245 3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.286 13.828 -0.398 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.169 14.908 0.443 1.00 0.00 H new ATOM 157 N ASP A 12 11.479 13.943 1.725 1.00 0.00 N ATOM 158 CA ASP A 12 10.286 14.124 0.906 1.00 0.00 C ATOM 159 C ASP A 12 9.298 12.983 1.125 1.00 0.00 C ATOM 160 O ASP A 12 8.169 13.202 1.565 1.00 0.00 O ATOM 161 CB ASP A 12 10.665 14.211 -0.573 1.00 0.00 C ATOM 162 CG ASP A 12 11.188 15.581 -0.958 1.00 0.00 C ATOM 163 OD1 ASP A 12 10.474 16.577 -0.719 1.00 0.00 O ATOM 164 OD2 ASP A 12 12.311 15.657 -1.498 1.00 0.00 O ATOM 0 H ASP A 12 11.969 13.062 1.568 1.00 0.00 H new ATOM 0 HA ASP A 12 9.808 15.057 1.206 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.423 13.460 -0.795 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.793 13.974 -1.183 1.00 0.00 H new ATOM 169 N ILE A 13 9.731 11.765 0.815 1.00 0.00 N ATOM 170 CA ILE A 13 8.885 10.590 0.978 1.00 0.00 C ATOM 171 C ILE A 13 8.760 10.202 2.447 1.00 0.00 C ATOM 172 O ILE A 13 9.685 10.403 3.234 1.00 0.00 O ATOM 173 CB ILE A 13 9.432 9.388 0.186 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.451 8.215 0.253 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.795 8.976 0.722 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.449 7.357 -0.992 1.00 0.00 C ATOM 0 H ILE A 13 10.663 11.567 0.450 1.00 0.00 H new ATOM 0 HA ILE A 13 7.901 10.853 0.589 1.00 0.00 H new ATOM 0 HB ILE A 13 9.547 9.682 -0.857 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.700 7.593 1.113 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.446 8.602 0.419 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.168 8.125 0.152 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.491 9.810 0.627 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.704 8.697 1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.731 6.546 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.171 7.965 -1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.444 6.941 -1.148 1.00 0.00 H new ATOM 188 N HIS A 14 7.610 9.642 2.810 1.00 0.00 N ATOM 189 CA HIS A 14 7.365 9.223 4.185 1.00 0.00 C ATOM 190 C HIS A 14 7.685 7.742 4.367 1.00 0.00 C ATOM 191 O HIS A 14 7.582 6.954 3.427 1.00 0.00 O ATOM 192 CB HIS A 14 5.910 9.493 4.572 1.00 0.00 C ATOM 193 CG HIS A 14 5.675 10.881 5.083 1.00 0.00 C ATOM 194 ND1 HIS A 14 6.132 11.319 6.308 1.00 0.00 N ATOM 195 CD2 HIS A 14 5.027 11.932 4.527 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.774 12.579 6.484 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.103 12.974 5.417 1.00 0.00 N ATOM 0 H HIS A 14 6.834 9.468 2.171 1.00 0.00 H new ATOM 0 HA HIS A 14 8.020 9.801 4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.274 9.322 3.704 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.607 8.777 5.336 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.541 11.947 3.563 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.993 13.183 7.352 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.706 13.903 5.277 1.00 0.00 H new ATOM 205 N CYS A 15 8.074 7.371 5.582 1.00 0.00 N ATOM 206 CA CYS A 15 8.411 5.986 5.888 1.00 0.00 C ATOM 207 C CYS A 15 7.181 5.221 6.371 1.00 0.00 C ATOM 208 O CYS A 15 6.241 5.810 6.906 1.00 0.00 O ATOM 209 CB CYS A 15 9.511 5.928 6.950 1.00 0.00 C ATOM 210 SG CYS A 15 10.704 7.302 6.859 1.00 0.00 S ATOM 0 H CYS A 15 8.164 8.011 6.371 1.00 0.00 H new ATOM 0 HA CYS A 15 8.774 5.516 4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.049 5.927 7.937 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.050 4.986 6.849 1.00 0.00 H new ATOM 215 N CYS A 16 7.196 3.906 6.180 1.00 0.00 N ATOM 216 CA CYS A 16 6.084 3.060 6.595 1.00 0.00 C ATOM 217 C CYS A 16 5.928 3.073 8.113 1.00 0.00 C ATOM 218 O CYS A 16 6.890 3.309 8.844 1.00 0.00 O ATOM 219 CB CYS A 16 6.297 1.626 6.106 1.00 0.00 C ATOM 220 SG CYS A 16 5.514 1.264 4.502 1.00 0.00 S ATOM 0 H CYS A 16 7.967 3.403 5.740 1.00 0.00 H new ATOM 0 HA CYS A 16 5.172 3.457 6.150 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.367 1.436 6.027 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.905 0.936 6.854 1.00 0.00 H new ATOM 225 N SER A 17 4.710 2.818 8.579 1.00 0.00 N ATOM 226 CA SER A 17 4.426 2.804 10.009 1.00 0.00 C ATOM 227 C SER A 17 5.418 1.915 10.752 1.00 0.00 C ATOM 228 O SER A 17 5.536 0.724 10.465 1.00 0.00 O ATOM 229 CB SER A 17 2.998 2.317 10.263 1.00 0.00 C ATOM 230 OG SER A 17 2.460 2.901 11.437 1.00 0.00 O ATOM 0 H SER A 17 3.904 2.618 7.987 1.00 0.00 H new ATOM 0 HA SER A 17 4.527 3.823 10.383 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.369 2.565 9.408 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.992 1.231 10.358 1.00 0.00 H new ATOM 0 HG SER A 17 1.546 2.575 11.576 1.00 0.00 H new ATOM 236 N GLY A 18 6.131 2.503 11.708 1.00 0.00 N ATOM 237 CA GLY A 18 7.104 1.750 12.477 1.00 0.00 C ATOM 238 C GLY A 18 8.502 2.326 12.366 1.00 0.00 C ATOM 239 O GLY A 18 9.354 2.078 13.220 1.00 0.00 O ATOM 0 H GLY A 18 6.052 3.487 11.963 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.802 1.736 13.524 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.112 0.716 12.133 1.00 0.00 H new ATOM 243 N LEU A 19 8.740 3.096 11.310 1.00 0.00 N ATOM 244 CA LEU A 19 10.046 3.709 11.089 1.00 0.00 C ATOM 245 C LEU A 19 10.003 5.204 11.384 1.00 0.00 C ATOM 246 O LEU A 19 8.957 5.843 11.264 1.00 0.00 O ATOM 247 CB LEU A 19 10.503 3.475 9.648 1.00 0.00 C ATOM 248 CG LEU A 19 10.862 2.034 9.283 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.106 1.907 7.787 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.084 1.575 10.065 1.00 0.00 C ATOM 0 H LEU A 19 8.047 3.311 10.594 1.00 0.00 H new ATOM 0 HA LEU A 19 10.758 3.244 11.770 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.712 3.812 8.978 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.372 4.104 9.457 1.00 0.00 H new ATOM 0 HG LEU A 19 10.022 1.392 9.549 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.360 0.875 7.546 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.205 2.195 7.246 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.928 2.561 7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.325 0.547 9.793 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.930 2.221 9.830 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.873 1.627 11.133 1.00 0.00 H new ATOM 262 N LYS A 20 11.147 5.759 11.770 1.00 0.00 N ATOM 263 CA LYS A 20 11.243 7.180 12.080 1.00 0.00 C ATOM 264 C LYS A 20 11.925 7.940 10.947 1.00 0.00 C ATOM 265 O LYS A 20 12.814 7.412 10.279 1.00 0.00 O ATOM 266 CB LYS A 20 12.015 7.388 13.385 1.00 0.00 C ATOM 267 CG LYS A 20 11.138 7.353 14.624 1.00 0.00 C ATOM 268 CD LYS A 20 10.376 8.656 14.804 1.00 0.00 C ATOM 269 CE LYS A 20 9.871 8.813 16.230 1.00 0.00 C ATOM 270 NZ LYS A 20 8.869 7.769 16.582 1.00 0.00 N ATOM 0 H LYS A 20 12.022 5.245 11.876 1.00 0.00 H new ATOM 0 HA LYS A 20 10.232 7.569 12.197 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.781 6.617 13.471 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.531 8.347 13.343 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.433 6.525 14.549 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.755 7.167 15.503 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.024 9.496 14.552 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.533 8.685 14.113 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.712 8.757 16.921 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.425 9.800 16.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.537 7.921 17.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.062 7.827 15.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.307 6.829 16.508 1.00 0.00 H new ATOM 284 N CYS A 21 11.503 9.182 10.735 1.00 0.00 N ATOM 285 CA CYS A 21 12.073 10.015 9.684 1.00 0.00 C ATOM 286 C CYS A 21 13.181 10.907 10.237 1.00 0.00 C ATOM 287 O CYS A 21 12.919 11.996 10.747 1.00 0.00 O ATOM 288 CB CYS A 21 10.985 10.876 9.039 1.00 0.00 C ATOM 289 SG CYS A 21 11.622 12.178 7.937 1.00 0.00 S ATOM 0 H CYS A 21 10.767 9.634 11.278 1.00 0.00 H new ATOM 0 HA CYS A 21 12.503 9.358 8.928 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.315 10.230 8.471 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.390 11.340 9.826 1.00 0.00 H new ATOM 294 N ASP A 22 14.419 10.437 10.131 1.00 0.00 N ATOM 295 CA ASP A 22 15.568 11.192 10.619 1.00 0.00 C ATOM 296 C ASP A 22 15.681 12.533 9.902 1.00 0.00 C ATOM 297 O ASP A 22 16.151 12.604 8.767 1.00 0.00 O ATOM 298 CB ASP A 22 16.853 10.386 10.427 1.00 0.00 C ATOM 299 CG ASP A 22 17.940 10.788 11.405 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.851 9.969 11.650 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.880 11.922 11.925 1.00 0.00 O ATOM 0 H ASP A 22 14.653 9.537 9.712 1.00 0.00 H new ATOM 0 HA ASP A 22 15.423 11.381 11.683 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.634 9.325 10.547 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.216 10.523 9.408 1.00 0.00 H new ATOM 306 N SER A 23 15.246 13.596 10.572 1.00 0.00 N ATOM 307 CA SER A 23 15.294 14.935 9.997 1.00 0.00 C ATOM 308 C SER A 23 16.723 15.469 9.982 1.00 0.00 C ATOM 309 O SER A 23 17.019 16.469 9.327 1.00 0.00 O ATOM 310 CB SER A 23 14.391 15.884 10.786 1.00 0.00 C ATOM 311 OG SER A 23 14.074 17.037 10.024 1.00 0.00 O ATOM 0 H SER A 23 14.856 13.555 11.514 1.00 0.00 H new ATOM 0 HA SER A 23 14.936 14.875 8.969 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.474 15.367 11.069 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.888 16.180 11.710 1.00 0.00 H new ATOM 0 HG SER A 23 14.840 17.278 9.462 1.00 0.00 H new ATOM 317 N LYS A 24 17.607 14.795 10.710 1.00 0.00 N ATOM 318 CA LYS A 24 19.007 15.199 10.782 1.00 0.00 C ATOM 319 C LYS A 24 19.803 14.612 9.621 1.00 0.00 C ATOM 320 O LYS A 24 20.631 15.293 9.017 1.00 0.00 O ATOM 321 CB LYS A 24 19.620 14.752 12.112 1.00 0.00 C ATOM 322 CG LYS A 24 19.349 15.711 13.258 1.00 0.00 C ATOM 323 CD LYS A 24 20.457 15.665 14.297 1.00 0.00 C ATOM 324 CE LYS A 24 20.172 16.605 15.458 1.00 0.00 C ATOM 325 NZ LYS A 24 21.028 16.304 16.639 1.00 0.00 N ATOM 0 H LYS A 24 17.379 13.966 11.259 1.00 0.00 H new ATOM 0 HA LYS A 24 19.050 16.286 10.716 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.228 13.769 12.371 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.697 14.643 11.988 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.254 16.725 12.870 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.398 15.459 13.727 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.565 14.647 14.670 1.00 0.00 H new ATOM 0 HD3 LYS A 24 21.405 15.936 13.832 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.339 17.634 15.141 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.122 16.525 15.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.803 16.966 17.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.850 15.330 16.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 22.029 16.405 16.377 1.00 0.00 H new ATOM 339 N ARG A 25 19.545 13.345 9.313 1.00 0.00 N ATOM 340 CA ARG A 25 20.237 12.667 8.224 1.00 0.00 C ATOM 341 C ARG A 25 19.360 12.605 6.977 1.00 0.00 C ATOM 342 O ARG A 25 19.753 12.043 5.954 1.00 0.00 O ATOM 343 CB ARG A 25 20.639 11.253 8.648 1.00 0.00 C ATOM 344 CG ARG A 25 21.684 11.223 9.751 1.00 0.00 C ATOM 345 CD ARG A 25 23.094 11.215 9.183 1.00 0.00 C ATOM 346 NE ARG A 25 24.093 11.562 10.191 1.00 0.00 N ATOM 347 CZ ARG A 25 25.375 11.771 9.914 1.00 0.00 C ATOM 348 NH1 ARG A 25 25.812 11.670 8.666 1.00 0.00 N ATOM 349 NH2 ARG A 25 26.222 12.083 10.886 1.00 0.00 N ATOM 0 H ARG A 25 18.862 12.767 9.803 1.00 0.00 H new ATOM 0 HA ARG A 25 21.135 13.237 7.988 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.751 10.718 8.985 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.024 10.718 7.780 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.556 12.091 10.398 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.535 10.339 10.371 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.316 10.228 8.778 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.155 11.921 8.354 1.00 0.00 H new ATOM 0 HE ARG A 25 23.789 11.649 11.161 1.00 0.00 H new ATOM 0 HH11 ARG A 25 25.163 11.431 7.916 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.797 11.831 8.456 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.889 12.162 11.847 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.206 12.243 10.673 1.00 0.00 H new ATOM 363 N LYS A 26 18.169 13.187 7.068 1.00 0.00 N ATOM 364 CA LYS A 26 17.235 13.200 5.949 1.00 0.00 C ATOM 365 C LYS A 26 17.007 11.789 5.414 1.00 0.00 C ATOM 366 O LYS A 26 16.987 11.570 4.203 1.00 0.00 O ATOM 367 CB LYS A 26 17.760 14.102 4.830 1.00 0.00 C ATOM 368 CG LYS A 26 17.623 15.585 5.130 1.00 0.00 C ATOM 369 CD LYS A 26 18.964 16.295 5.055 1.00 0.00 C ATOM 370 CE LYS A 26 18.978 17.552 5.912 1.00 0.00 C ATOM 371 NZ LYS A 26 20.307 18.224 5.888 1.00 0.00 N ATOM 0 H LYS A 26 17.828 13.657 7.907 1.00 0.00 H new ATOM 0 HA LYS A 26 16.283 13.592 6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.810 13.871 4.651 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.223 13.875 3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.930 16.038 4.421 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.195 15.718 6.123 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.753 15.620 5.385 1.00 0.00 H new ATOM 0 HD3 LYS A 26 19.181 16.557 4.019 1.00 0.00 H new ATOM 0 HE2 LYS A 26 18.215 18.244 5.555 1.00 0.00 H new ATOM 0 HE3 LYS A 26 18.720 17.294 6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.276 19.076 6.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 21.032 17.573 6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.542 18.493 4.911 1.00 0.00 H new ATOM 385 N VAL A 27 16.834 10.837 6.325 1.00 0.00 N ATOM 386 CA VAL A 27 16.605 9.448 5.944 1.00 0.00 C ATOM 387 C VAL A 27 15.763 8.724 6.989 1.00 0.00 C ATOM 388 O VAL A 27 15.615 9.193 8.117 1.00 0.00 O ATOM 389 CB VAL A 27 17.933 8.691 5.757 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.631 9.144 4.483 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.834 8.888 6.967 1.00 0.00 C ATOM 0 H VAL A 27 16.848 11.002 7.332 1.00 0.00 H new ATOM 0 HA VAL A 27 16.068 9.464 4.996 1.00 0.00 H new ATOM 0 HB VAL A 27 17.715 7.627 5.665 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.568 8.598 4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.988 8.946 3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.839 10.212 4.542 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.768 8.346 6.817 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.047 9.950 7.093 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.334 8.510 7.859 1.00 0.00 H new ATOM 401 N CYS A 28 15.213 7.576 6.605 1.00 0.00 N ATOM 402 CA CYS A 28 14.386 6.785 7.508 1.00 0.00 C ATOM 403 C CYS A 28 15.246 5.866 8.370 1.00 0.00 C ATOM 404 O CYS A 28 16.276 5.361 7.923 1.00 0.00 O ATOM 405 CB CYS A 28 13.375 5.957 6.712 1.00 0.00 C ATOM 406 SG CYS A 28 12.258 6.949 5.669 1.00 0.00 S ATOM 0 H CYS A 28 15.325 7.173 5.675 1.00 0.00 H new ATOM 0 HA CYS A 28 13.849 7.471 8.164 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.916 5.253 6.079 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.777 5.367 7.407 1.00 0.00 H new ATOM 411 N VAL A 29 14.816 5.654 9.610 1.00 0.00 N ATOM 412 CA VAL A 29 15.546 4.795 10.535 1.00 0.00 C ATOM 413 C VAL A 29 14.589 3.978 11.397 1.00 0.00 C ATOM 414 O VAL A 29 13.371 4.136 11.313 1.00 0.00 O ATOM 415 CB VAL A 29 16.471 5.617 11.453 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.532 6.337 10.634 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.661 6.604 12.279 1.00 0.00 C ATOM 0 H VAL A 29 13.966 6.065 9.997 1.00 0.00 H new ATOM 0 HA VAL A 29 16.152 4.121 9.930 1.00 0.00 H new ATOM 0 HB VAL A 29 16.976 4.935 12.137 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.176 6.913 11.299 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.131 5.606 10.091 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.050 7.009 9.924 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.330 7.176 12.922 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.128 7.283 11.614 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.944 6.061 12.894 1.00 0.00 H new