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= 0.0268 USER MOD Single : A 6 LYS NZ :NH3+ -141:sc= -0.0732 (180deg=-0.7) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.167 X(o=-0.17,f=-0.2) 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+ 170:sc= 0 (180deg=-0.0743) USER MOD Single : A 23 SER OG : rot 180:sc= 0 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 6.547 2.499 0.974 1.00 0.00 N ATOM 30 CA CYS A 3 7.045 3.715 1.605 1.00 0.00 C ATOM 31 C CYS A 3 8.570 3.725 1.639 1.00 0.00 C ATOM 32 O CYS A 3 9.220 2.866 1.043 1.00 0.00 O ATOM 33 CB CYS A 3 6.491 3.841 3.026 1.00 0.00 C ATOM 34 SG CYS A 3 4.905 2.983 3.285 1.00 0.00 S ATOM 0 HA CYS A 3 6.707 4.566 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.225 3.444 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.363 4.897 3.262 1.00 0.00 H new ATOM 39 N ALA A 4 9.135 4.702 2.340 1.00 0.00 N ATOM 40 CA ALA A 4 10.583 4.823 2.454 1.00 0.00 C ATOM 41 C ALA A 4 11.110 4.017 3.637 1.00 0.00 C ATOM 42 O ALA A 4 10.888 4.375 4.794 1.00 0.00 O ATOM 43 CB ALA A 4 10.982 6.285 2.589 1.00 0.00 C ATOM 0 H ALA A 4 8.611 5.422 2.838 1.00 0.00 H new ATOM 0 HA ALA A 4 11.029 4.419 1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.066 6.360 2.673 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.647 6.836 1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.519 6.708 3.480 1.00 0.00 H new ATOM 49 N THR A 5 11.808 2.926 3.340 1.00 0.00 N ATOM 50 CA THR A 5 12.365 2.068 4.379 1.00 0.00 C ATOM 51 C THR A 5 13.707 2.599 4.870 1.00 0.00 C ATOM 52 O THR A 5 14.237 3.571 4.331 1.00 0.00 O ATOM 53 CB THR A 5 12.550 0.624 3.876 1.00 0.00 C ATOM 54 OG1 THR A 5 13.004 0.633 2.518 1.00 0.00 O ATOM 55 CG2 THR A 5 11.247 -0.155 3.975 1.00 0.00 C ATOM 0 H THR A 5 12.001 2.615 2.388 1.00 0.00 H new ATOM 0 HA THR A 5 11.653 2.069 5.204 1.00 0.00 H new ATOM 0 HB THR A 5 13.295 0.136 4.505 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.121 -0.289 2.206 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.403 -1.172 3.614 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.919 -0.185 5.014 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.484 0.333 3.368 1.00 0.00 H new ATOM 63 N LYS A 6 14.253 1.955 5.895 1.00 0.00 N ATOM 64 CA LYS A 6 15.535 2.361 6.459 1.00 0.00 C ATOM 65 C LYS A 6 16.566 2.589 5.358 1.00 0.00 C ATOM 66 O LYS A 6 16.708 1.773 4.448 1.00 0.00 O ATOM 67 CB LYS A 6 16.045 1.300 7.437 1.00 0.00 C ATOM 68 CG LYS A 6 15.568 1.508 8.863 1.00 0.00 C ATOM 69 CD LYS A 6 16.534 0.904 9.868 1.00 0.00 C ATOM 70 CE LYS A 6 17.756 1.789 10.068 1.00 0.00 C ATOM 71 NZ LYS A 6 18.951 1.251 9.361 1.00 0.00 N ATOM 0 H LYS A 6 13.828 1.149 6.353 1.00 0.00 H new ATOM 0 HA LYS A 6 15.387 3.299 6.994 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.722 0.317 7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 6 17.135 1.300 7.424 1.00 0.00 H new ATOM 0 HG2 LYS A 6 15.458 2.575 9.059 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.583 1.058 8.988 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.026 0.762 10.822 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.849 -0.081 9.525 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.540 2.794 9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 6 17.972 1.875 11.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.796 1.390 9.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.819 0.236 9.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.075 1.752 8.458 1.00 0.00 H new ATOM 85 N GLY A 7 17.284 3.705 5.447 1.00 0.00 N ATOM 86 CA GLY A 7 18.293 4.019 4.452 1.00 0.00 C ATOM 87 C GLY A 7 17.762 4.914 3.351 1.00 0.00 C ATOM 88 O GLY A 7 18.530 5.597 2.672 1.00 0.00 O ATOM 0 H GLY A 7 17.185 4.397 6.190 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.138 4.508 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.668 3.094 4.015 1.00 0.00 H new ATOM 92 N ILE A 8 16.445 4.912 3.171 1.00 0.00 N ATOM 93 CA ILE A 8 15.813 5.729 2.143 1.00 0.00 C ATOM 94 C ILE A 8 15.559 7.146 2.647 1.00 0.00 C ATOM 95 O ILE A 8 15.024 7.342 3.739 1.00 0.00 O ATOM 96 CB ILE A 8 14.481 5.116 1.676 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.662 3.630 1.358 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.951 5.862 0.461 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.600 3.370 0.200 1.00 0.00 C ATOM 0 H ILE A 8 15.795 4.353 3.724 1.00 0.00 H new ATOM 0 HA ILE A 8 16.502 5.764 1.299 1.00 0.00 H new ATOM 0 HB ILE A 8 13.753 5.210 2.482 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.041 3.121 2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.689 3.194 1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.009 5.416 0.143 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.789 6.909 0.719 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.675 5.796 -0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.681 2.296 0.031 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.211 3.850 -0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.585 3.776 0.431 1.00 0.00 H new ATOM 111 N LYS A 9 15.943 8.132 1.844 1.00 0.00 N ATOM 112 CA LYS A 9 15.755 9.532 2.206 1.00 0.00 C ATOM 113 C LYS A 9 14.311 9.796 2.622 1.00 0.00 C ATOM 114 O LYS A 9 13.375 9.268 2.021 1.00 0.00 O ATOM 115 CB LYS A 9 16.133 10.439 1.033 1.00 0.00 C ATOM 116 CG LYS A 9 17.604 10.369 0.660 1.00 0.00 C ATOM 117 CD LYS A 9 18.397 11.492 1.307 1.00 0.00 C ATOM 118 CE LYS A 9 18.992 12.426 0.264 1.00 0.00 C ATOM 119 NZ LYS A 9 19.133 13.816 0.780 1.00 0.00 N ATOM 0 H LYS A 9 16.387 7.987 0.937 1.00 0.00 H new ATOM 0 HA LYS A 9 16.405 9.754 3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.533 10.165 0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.879 11.469 1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.014 9.408 0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.709 10.426 -0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.749 12.058 1.976 1.00 0.00 H new ATOM 0 HD3 LYS A 9 19.196 11.070 1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 9 19.969 12.052 -0.043 1.00 0.00 H new ATOM 0 HE3 LYS A 9 18.359 12.430 -0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 19.542 14.421 0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.198 14.183 1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 19.758 13.816 1.611 1.00 0.00 H new ATOM 133 N CYS A 10 14.138 10.618 3.652 1.00 0.00 N ATOM 134 CA CYS A 10 12.809 10.954 4.147 1.00 0.00 C ATOM 135 C CYS A 10 12.554 12.455 4.046 1.00 0.00 C ATOM 136 O CYS A 10 11.594 12.972 4.616 1.00 0.00 O ATOM 137 CB CYS A 10 12.652 10.496 5.599 1.00 0.00 C ATOM 138 SG CYS A 10 13.302 11.676 6.825 1.00 0.00 S ATOM 0 H CYS A 10 14.902 11.064 4.160 1.00 0.00 H new ATOM 0 HA CYS A 10 12.076 10.436 3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.595 10.323 5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.161 9.541 5.725 1.00 0.00 H new ATOM 143 N ASN A 11 13.420 13.149 3.315 1.00 0.00 N ATOM 144 CA ASN A 11 13.290 14.591 3.139 1.00 0.00 C ATOM 145 C ASN A 11 11.975 14.937 2.447 1.00 0.00 C ATOM 146 O ASN A 11 11.381 15.984 2.707 1.00 0.00 O ATOM 147 CB ASN A 11 14.466 15.135 2.326 1.00 0.00 C ATOM 148 CG ASN A 11 14.256 14.980 0.832 1.00 0.00 C ATOM 149 OD1 ASN A 11 14.346 13.878 0.292 1.00 0.00 O ATOM 150 ND2 ASN A 11 13.976 16.089 0.156 1.00 0.00 N ATOM 0 H ASN A 11 14.220 12.736 2.835 1.00 0.00 H new ATOM 0 HA ASN A 11 13.295 15.055 4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.611 16.189 2.562 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.378 14.614 2.618 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.826 16.048 -0.852 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.911 16.982 0.645 1.00 0.00 H new ATOM 157 N ASP A 12 11.526 14.051 1.565 1.00 0.00 N ATOM 158 CA ASP A 12 10.280 14.261 0.836 1.00 0.00 C ATOM 159 C ASP A 12 9.293 13.131 1.110 1.00 0.00 C ATOM 160 O ASP A 12 8.202 13.360 1.632 1.00 0.00 O ATOM 161 CB ASP A 12 10.554 14.363 -0.665 1.00 0.00 C ATOM 162 CG ASP A 12 9.332 14.802 -1.448 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.252 14.936 -0.836 1.00 0.00 O ATOM 164 OD2 ASP A 12 9.457 15.014 -2.672 1.00 0.00 O ATOM 0 H ASP A 12 12.006 13.180 1.337 1.00 0.00 H new ATOM 0 HA ASP A 12 9.839 15.196 1.181 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.365 15.071 -0.836 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.892 13.395 -1.036 1.00 0.00 H new ATOM 169 N ILE A 13 9.683 11.912 0.752 1.00 0.00 N ATOM 170 CA ILE A 13 8.832 10.747 0.959 1.00 0.00 C ATOM 171 C ILE A 13 8.806 10.339 2.429 1.00 0.00 C ATOM 172 O ILE A 13 9.799 10.486 3.143 1.00 0.00 O ATOM 173 CB ILE A 13 9.303 9.548 0.114 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.306 8.393 0.227 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.690 9.103 0.553 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.513 7.313 -0.811 1.00 0.00 C ATOM 0 H ILE A 13 10.582 11.706 0.317 1.00 0.00 H new ATOM 0 HA ILE A 13 7.828 11.031 0.645 1.00 0.00 H new ATOM 0 HB ILE A 13 9.355 9.857 -0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.385 7.951 1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.294 8.787 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.009 8.255 -0.053 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.394 9.926 0.425 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.663 8.809 1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.771 6.527 -0.671 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.404 7.741 -1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.513 6.892 -0.704 1.00 0.00 H new ATOM 188 N HIS A 14 7.664 9.824 2.874 1.00 0.00 N ATOM 189 CA HIS A 14 7.509 9.393 4.259 1.00 0.00 C ATOM 190 C HIS A 14 7.773 7.896 4.394 1.00 0.00 C ATOM 191 O HIS A 14 7.665 7.146 3.423 1.00 0.00 O ATOM 192 CB HIS A 14 6.104 9.722 4.764 1.00 0.00 C ATOM 193 CG HIS A 14 6.045 9.993 6.235 1.00 0.00 C ATOM 194 ND1 HIS A 14 6.439 11.190 6.797 1.00 0.00 N ATOM 195 CD2 HIS A 14 5.633 9.215 7.263 1.00 0.00 C ATOM 196 CE1 HIS A 14 6.274 11.135 8.106 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.785 9.947 8.415 1.00 0.00 N ATOM 0 H HIS A 14 6.833 9.695 2.296 1.00 0.00 H new ATOM 0 HA HIS A 14 8.239 9.930 4.865 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.729 10.593 4.227 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.439 8.891 4.529 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.255 8.206 7.191 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.500 11.926 8.805 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.557 9.626 9.356 1.00 0.00 H new ATOM 205 N CYS A 15 8.121 7.468 5.603 1.00 0.00 N ATOM 206 CA CYS A 15 8.402 6.062 5.865 1.00 0.00 C ATOM 207 C CYS A 15 7.136 5.325 6.295 1.00 0.00 C ATOM 208 O CYS A 15 6.203 5.929 6.825 1.00 0.00 O ATOM 209 CB CYS A 15 9.475 5.928 6.947 1.00 0.00 C ATOM 210 SG CYS A 15 10.712 7.265 6.937 1.00 0.00 S ATOM 0 H CYS A 15 8.215 8.075 6.417 1.00 0.00 H new ATOM 0 HA CYS A 15 8.768 5.612 4.942 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.990 5.903 7.923 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.986 4.974 6.821 1.00 0.00 H new ATOM 215 N CYS A 16 7.112 4.017 6.064 1.00 0.00 N ATOM 216 CA CYS A 16 5.962 3.197 6.426 1.00 0.00 C ATOM 217 C CYS A 16 5.757 3.186 7.938 1.00 0.00 C ATOM 218 O CYS A 16 6.700 3.382 8.705 1.00 0.00 O ATOM 219 CB CYS A 16 6.148 1.767 5.916 1.00 0.00 C ATOM 220 SG CYS A 16 5.405 1.458 4.281 1.00 0.00 S ATOM 0 H CYS A 16 7.876 3.502 5.627 1.00 0.00 H new ATOM 0 HA CYS A 16 5.077 3.630 5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.214 1.546 5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.713 1.076 6.638 1.00 0.00 H new ATOM 225 N SER A 17 4.518 2.956 8.360 1.00 0.00 N ATOM 226 CA SER A 17 4.187 2.923 9.780 1.00 0.00 C ATOM 227 C SER A 17 5.131 1.993 10.536 1.00 0.00 C ATOM 228 O SER A 17 5.098 0.776 10.355 1.00 0.00 O ATOM 229 CB SER A 17 2.739 2.470 9.978 1.00 0.00 C ATOM 230 OG SER A 17 1.830 3.491 9.604 1.00 0.00 O ATOM 0 H SER A 17 3.726 2.790 7.739 1.00 0.00 H new ATOM 0 HA SER A 17 4.302 3.931 10.178 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.550 1.575 9.385 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.578 2.200 11.022 1.00 0.00 H new ATOM 0 HG SER A 17 0.912 3.177 9.738 1.00 0.00 H new ATOM 236 N GLY A 18 5.972 2.575 11.385 1.00 0.00 N ATOM 237 CA GLY A 18 6.913 1.785 12.157 1.00 0.00 C ATOM 238 C GLY A 18 8.321 2.344 12.102 1.00 0.00 C ATOM 239 O GLY A 18 9.159 2.022 12.945 1.00 0.00 O ATOM 0 H GLY A 18 6.018 3.580 11.552 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.582 1.743 13.195 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.917 0.761 11.782 1.00 0.00 H new ATOM 243 N LEU A 19 8.584 3.183 11.106 1.00 0.00 N ATOM 244 CA LEU A 19 9.902 3.787 10.943 1.00 0.00 C ATOM 245 C LEU A 19 9.856 5.282 11.244 1.00 0.00 C ATOM 246 O LEU A 19 8.805 5.915 11.145 1.00 0.00 O ATOM 247 CB LEU A 19 10.418 3.557 9.521 1.00 0.00 C ATOM 248 CG LEU A 19 10.716 2.106 9.142 1.00 0.00 C ATOM 249 CD1 LEU A 19 10.974 1.987 7.648 1.00 0.00 C ATOM 250 CD2 LEU A 19 11.905 1.582 9.934 1.00 0.00 C ATOM 0 H LEU A 19 7.903 3.460 10.400 1.00 0.00 H new ATOM 0 HA LEU A 19 10.582 3.313 11.651 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.681 3.951 8.821 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.329 4.141 9.387 1.00 0.00 H new ATOM 0 HG LEU A 19 9.845 1.499 9.389 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.184 0.947 7.397 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.094 2.322 7.099 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.829 2.606 7.376 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.103 0.548 9.652 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.783 2.191 9.719 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.682 1.631 11.000 1.00 0.00 H new ATOM 262 N LYS A 20 11.005 5.842 11.609 1.00 0.00 N ATOM 263 CA LYS A 20 11.098 7.263 11.922 1.00 0.00 C ATOM 264 C LYS A 20 11.821 8.018 10.811 1.00 0.00 C ATOM 265 O LYS A 20 12.721 7.480 10.164 1.00 0.00 O ATOM 266 CB LYS A 20 11.829 7.467 13.251 1.00 0.00 C ATOM 267 CG LYS A 20 11.226 6.683 14.403 1.00 0.00 C ATOM 268 CD LYS A 20 11.808 7.116 15.738 1.00 0.00 C ATOM 269 CE LYS A 20 10.725 7.280 16.793 1.00 0.00 C ATOM 270 NZ LYS A 20 9.963 6.019 17.006 1.00 0.00 N ATOM 0 H LYS A 20 11.885 5.333 11.695 1.00 0.00 H new ATOM 0 HA LYS A 20 10.086 7.658 12.007 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.872 7.175 13.131 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.821 8.528 13.501 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.145 6.824 14.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.407 5.619 14.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.536 6.378 16.075 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.342 8.058 15.614 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.178 7.594 17.733 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.040 8.072 16.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.353 6.119 17.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.375 5.823 16.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.627 5.233 17.154 1.00 0.00 H new ATOM 284 N CYS A 21 11.424 9.267 10.595 1.00 0.00 N ATOM 285 CA CYS A 21 12.035 10.097 9.563 1.00 0.00 C ATOM 286 C CYS A 21 13.139 10.970 10.151 1.00 0.00 C ATOM 287 O CYS A 21 12.880 12.065 10.651 1.00 0.00 O ATOM 288 CB CYS A 21 10.976 10.976 8.894 1.00 0.00 C ATOM 289 SG CYS A 21 11.662 12.274 7.816 1.00 0.00 S ATOM 0 H CYS A 21 10.681 9.727 11.121 1.00 0.00 H new ATOM 0 HA CYS A 21 12.477 9.438 8.815 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.312 10.343 8.305 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.367 11.445 9.667 1.00 0.00 H new ATOM 294 N ASP A 22 14.372 10.479 10.086 1.00 0.00 N ATOM 295 CA ASP A 22 15.517 11.214 10.610 1.00 0.00 C ATOM 296 C ASP A 22 15.673 12.555 9.899 1.00 0.00 C ATOM 297 O ASP A 22 16.177 12.619 8.777 1.00 0.00 O ATOM 298 CB ASP A 22 16.795 10.388 10.455 1.00 0.00 C ATOM 299 CG ASP A 22 17.826 10.713 11.517 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.442 9.768 12.055 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.018 11.911 11.811 1.00 0.00 O ATOM 0 H ASP A 22 14.604 9.575 9.675 1.00 0.00 H new ATOM 0 HA ASP A 22 15.343 11.403 11.669 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.547 9.328 10.506 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.224 10.569 9.469 1.00 0.00 H new ATOM 306 N SER A 23 15.238 13.623 10.558 1.00 0.00 N ATOM 307 CA SER A 23 15.324 14.962 9.987 1.00 0.00 C ATOM 308 C SER A 23 16.764 15.468 10.006 1.00 0.00 C ATOM 309 O SER A 23 17.093 16.465 9.362 1.00 0.00 O ATOM 310 CB SER A 23 14.422 15.928 10.758 1.00 0.00 C ATOM 311 OG SER A 23 13.067 15.780 10.369 1.00 0.00 O ATOM 0 H SER A 23 14.822 13.588 11.489 1.00 0.00 H new ATOM 0 HA SER A 23 14.988 14.911 8.951 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.519 15.745 11.828 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.745 16.954 10.579 1.00 0.00 H new ATOM 0 HG SER A 23 12.511 16.407 10.877 1.00 0.00 H new ATOM 317 N LYS A 24 17.619 14.774 10.749 1.00 0.00 N ATOM 318 CA LYS A 24 19.023 15.150 10.853 1.00 0.00 C ATOM 319 C LYS A 24 19.831 14.560 9.702 1.00 0.00 C ATOM 320 O LYS A 24 20.676 15.236 9.114 1.00 0.00 O ATOM 321 CB LYS A 24 19.601 14.679 12.190 1.00 0.00 C ATOM 322 CG LYS A 24 18.841 15.197 13.398 1.00 0.00 C ATOM 323 CD LYS A 24 19.688 16.150 14.224 1.00 0.00 C ATOM 324 CE LYS A 24 18.860 17.304 14.768 1.00 0.00 C ATOM 325 NZ LYS A 24 19.349 18.620 14.272 1.00 0.00 N ATOM 0 H LYS A 24 17.363 13.947 11.289 1.00 0.00 H new ATOM 0 HA LYS A 24 19.087 16.237 10.799 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.602 13.589 12.212 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.640 15.000 12.260 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.936 15.706 13.068 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.527 14.358 14.018 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.146 15.608 15.051 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.500 16.541 13.611 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.818 17.171 14.478 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.892 17.292 15.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.759 19.380 14.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.336 18.758 14.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.295 18.642 13.234 1.00 0.00 H new ATOM 339 N ARG A 25 19.564 13.298 9.384 1.00 0.00 N ATOM 340 CA ARG A 25 20.266 12.618 8.302 1.00 0.00 C ATOM 341 C ARG A 25 19.407 12.569 7.042 1.00 0.00 C ATOM 342 O ARG A 25 19.805 11.996 6.028 1.00 0.00 O ATOM 343 CB ARG A 25 20.649 11.199 8.727 1.00 0.00 C ATOM 344 CG ARG A 25 21.287 11.126 10.105 1.00 0.00 C ATOM 345 CD ARG A 25 22.005 9.803 10.317 1.00 0.00 C ATOM 346 NE ARG A 25 22.496 9.661 11.685 1.00 0.00 N ATOM 347 CZ ARG A 25 22.968 8.522 12.182 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.012 7.433 11.426 1.00 0.00 N ATOM 349 NH2 ARG A 25 23.397 8.472 13.436 1.00 0.00 N ATOM 0 H ARG A 25 18.867 12.726 9.860 1.00 0.00 H new ATOM 0 HA ARG A 25 21.173 13.181 8.080 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.757 10.572 8.715 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.340 10.783 7.994 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.993 11.948 10.224 1.00 0.00 H new ATOM 0 HG3 ARG A 25 20.520 11.252 10.869 1.00 0.00 H new ATOM 0 HD2 ARG A 25 21.326 8.981 10.088 1.00 0.00 H new ATOM 0 HD3 ARG A 25 22.841 9.729 9.622 1.00 0.00 H new ATOM 0 HE ARG A 25 22.476 10.480 12.292 1.00 0.00 H new ATOM 0 HH11 ARG A 25 22.683 7.468 10.461 1.00 0.00 H new ATOM 0 HH12 ARG A 25 23.375 6.560 11.810 1.00 0.00 H new ATOM 0 HH21 ARG A 25 23.365 9.308 14.020 1.00 0.00 H new ATOM 0 HH22 ARG A 25 23.759 7.598 13.817 1.00 0.00 H new ATOM 363 N LYS A 26 18.226 13.173 7.114 1.00 0.00 N ATOM 364 CA LYS A 26 17.309 13.200 5.981 1.00 0.00 C ATOM 365 C LYS A 26 17.070 11.793 5.440 1.00 0.00 C ATOM 366 O LYS A 26 17.060 11.577 4.229 1.00 0.00 O ATOM 367 CB LYS A 26 17.863 14.097 4.872 1.00 0.00 C ATOM 368 CG LYS A 26 17.919 15.567 5.249 1.00 0.00 C ATOM 369 CD LYS A 26 18.355 16.428 4.075 1.00 0.00 C ATOM 370 CE LYS A 26 18.775 17.817 4.528 1.00 0.00 C ATOM 371 NZ LYS A 26 17.730 18.836 4.234 1.00 0.00 N ATOM 0 H LYS A 26 17.881 13.651 7.946 1.00 0.00 H new ATOM 0 HA LYS A 26 16.357 13.604 6.326 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.866 13.759 4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.245 13.982 3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.938 15.892 5.595 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.612 15.704 6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.185 15.946 3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.537 16.510 3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 26 18.978 17.804 5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 26 19.704 18.096 4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.054 19.769 4.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.554 18.867 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.851 18.584 4.729 1.00 0.00 H new ATOM 385 N VAL A 27 16.878 10.841 6.347 1.00 0.00 N ATOM 386 CA VAL A 27 16.637 9.455 5.961 1.00 0.00 C ATOM 387 C VAL A 27 15.773 8.740 6.993 1.00 0.00 C ATOM 388 O VAL A 27 15.599 9.220 8.114 1.00 0.00 O ATOM 389 CB VAL A 27 17.958 8.682 5.789 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.689 9.146 4.539 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.835 8.846 7.022 1.00 0.00 C ATOM 0 H VAL A 27 16.885 11.003 7.354 1.00 0.00 H new ATOM 0 HA VAL A 27 16.112 9.479 5.006 1.00 0.00 H new ATOM 0 HB VAL A 27 17.727 7.623 5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.620 8.589 4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.061 8.972 3.665 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.910 10.210 4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.764 8.293 6.884 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.060 9.902 7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.310 8.460 7.896 1.00 0.00 H new ATOM 401 N CYS A 28 15.232 7.589 6.608 1.00 0.00 N ATOM 402 CA CYS A 28 14.385 6.805 7.499 1.00 0.00 C ATOM 403 C CYS A 28 15.227 5.894 8.388 1.00 0.00 C ATOM 404 O CYS A 28 16.210 5.305 7.938 1.00 0.00 O ATOM 405 CB CYS A 28 13.391 5.970 6.689 1.00 0.00 C ATOM 406 SG CYS A 28 12.231 6.957 5.690 1.00 0.00 S ATOM 0 H CYS A 28 15.365 7.178 5.684 1.00 0.00 H new ATOM 0 HA CYS A 28 13.833 7.496 8.136 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.946 5.303 6.029 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.821 5.340 7.372 1.00 0.00 H new ATOM 411 N VAL A 29 14.834 5.783 9.653 1.00 0.00 N ATOM 412 CA VAL A 29 15.550 4.942 10.605 1.00 0.00 C ATOM 413 C VAL A 29 14.599 3.992 11.324 1.00 0.00 C ATOM 414 O VAL A 29 13.379 4.121 11.220 1.00 0.00 O ATOM 415 CB VAL A 29 16.298 5.791 11.651 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.523 6.445 11.031 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.370 6.838 12.249 1.00 0.00 C ATOM 0 H VAL A 29 14.024 6.265 10.042 1.00 0.00 H new ATOM 0 HA VAL A 29 16.274 4.362 10.033 1.00 0.00 H new ATOM 0 HB VAL A 29 16.634 5.134 12.454 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.038 7.040 11.785 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.196 5.674 10.655 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.214 7.090 10.208 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.915 7.429 12.986 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.003 7.493 11.459 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.527 6.344 12.732 1.00 0.00 H new