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= 0.036 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= 0 X(o=0,f=-0.15) USER MOD Single : A 14 HIS : no HD1:sc= -0.383 X(o=-0.38,f=-0.11) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0715 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 6.739 2.320 1.331 1.00 0.00 N ATOM 30 CA CYS A 3 7.174 3.554 1.975 1.00 0.00 C ATOM 31 C CYS A 3 8.698 3.636 2.019 1.00 0.00 C ATOM 32 O CYS A 3 9.392 2.778 1.474 1.00 0.00 O ATOM 33 CB CYS A 3 6.607 3.643 3.393 1.00 0.00 C ATOM 34 SG CYS A 3 5.061 2.708 3.634 1.00 0.00 S ATOM 0 HA CYS A 3 6.798 4.392 1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.355 3.276 4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.428 4.690 3.636 1.00 0.00 H new ATOM 39 N ALA A 4 9.210 4.674 2.672 1.00 0.00 N ATOM 40 CA ALA A 4 10.650 4.867 2.790 1.00 0.00 C ATOM 41 C ALA A 4 11.218 4.062 3.953 1.00 0.00 C ATOM 42 O ALA A 4 11.018 4.407 5.118 1.00 0.00 O ATOM 43 CB ALA A 4 10.972 6.344 2.960 1.00 0.00 C ATOM 0 H ALA A 4 8.649 5.394 3.127 1.00 0.00 H new ATOM 0 HA ALA A 4 11.116 4.508 1.872 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.051 6.474 3.047 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.609 6.898 2.094 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.488 6.721 3.861 1.00 0.00 H new ATOM 49 N THR A 5 11.929 2.985 3.631 1.00 0.00 N ATOM 50 CA THR A 5 12.525 2.130 4.649 1.00 0.00 C ATOM 51 C THR A 5 13.861 2.689 5.124 1.00 0.00 C ATOM 52 O THR A 5 14.388 3.641 4.548 1.00 0.00 O ATOM 53 CB THR A 5 12.739 0.697 4.125 1.00 0.00 C ATOM 54 OG1 THR A 5 13.165 0.734 2.758 1.00 0.00 O ATOM 55 CG2 THR A 5 11.459 -0.118 4.240 1.00 0.00 C ATOM 0 H THR A 5 12.106 2.685 2.672 1.00 0.00 H new ATOM 0 HA THR A 5 11.827 2.103 5.486 1.00 0.00 H new ATOM 0 HB THR A 5 13.509 0.223 4.733 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.301 -0.180 2.433 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.634 -1.126 3.864 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.153 -0.169 5.285 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.672 0.356 3.654 1.00 0.00 H new ATOM 63 N LYS A 6 14.405 2.092 6.179 1.00 0.00 N ATOM 64 CA LYS A 6 15.682 2.529 6.732 1.00 0.00 C ATOM 65 C LYS A 6 16.721 2.703 5.629 1.00 0.00 C ATOM 66 O LYS A 6 16.847 1.858 4.743 1.00 0.00 O ATOM 67 CB LYS A 6 16.185 1.521 7.767 1.00 0.00 C ATOM 68 CG LYS A 6 17.545 1.870 8.346 1.00 0.00 C ATOM 69 CD LYS A 6 17.774 1.186 9.683 1.00 0.00 C ATOM 70 CE LYS A 6 18.799 0.068 9.569 1.00 0.00 C ATOM 71 NZ LYS A 6 19.355 -0.313 10.897 1.00 0.00 N ATOM 0 H LYS A 6 13.981 1.304 6.669 1.00 0.00 H new ATOM 0 HA LYS A 6 15.529 3.493 7.218 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.460 1.454 8.579 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.238 0.535 7.305 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.326 1.574 7.646 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.622 2.950 8.471 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.114 1.919 10.414 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.832 0.781 10.052 1.00 0.00 H new ATOM 0 HE2 LYS A 6 18.336 -0.803 9.106 1.00 0.00 H new ATOM 0 HE3 LYS A 6 19.610 0.384 8.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.050 -1.078 10.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.819 0.512 11.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.585 -0.639 11.515 1.00 0.00 H new ATOM 85 N GLY A 7 17.465 3.803 5.690 1.00 0.00 N ATOM 86 CA GLY A 7 18.485 4.066 4.692 1.00 0.00 C ATOM 87 C GLY A 7 17.950 4.849 3.509 1.00 0.00 C ATOM 88 O GLY A 7 18.720 5.401 2.723 1.00 0.00 O ATOM 0 H GLY A 7 17.379 4.517 6.413 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.303 4.621 5.151 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.898 3.120 4.341 1.00 0.00 H new ATOM 92 N ILE A 8 16.628 4.896 3.382 1.00 0.00 N ATOM 93 CA ILE A 8 15.992 5.617 2.287 1.00 0.00 C ATOM 94 C ILE A 8 15.725 7.070 2.666 1.00 0.00 C ATOM 95 O ILE A 8 14.994 7.350 3.617 1.00 0.00 O ATOM 96 CB ILE A 8 14.665 4.954 1.872 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.868 3.454 1.648 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.114 5.613 0.616 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.777 3.134 0.482 1.00 0.00 C ATOM 0 H ILE A 8 15.977 4.443 4.024 1.00 0.00 H new ATOM 0 HA ILE A 8 16.684 5.585 1.445 1.00 0.00 H new ATOM 0 HB ILE A 8 13.941 5.088 2.676 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.284 3.013 2.554 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.898 2.985 1.481 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.176 5.134 0.335 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.937 6.671 0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.833 5.507 -0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.875 2.053 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.352 3.545 -0.434 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.760 3.573 0.655 1.00 0.00 H new ATOM 111 N LYS A 9 16.319 7.991 1.916 1.00 0.00 N ATOM 112 CA LYS A 9 16.144 9.416 2.170 1.00 0.00 C ATOM 113 C LYS A 9 14.663 9.778 2.240 1.00 0.00 C ATOM 114 O LYS A 9 13.857 9.292 1.447 1.00 0.00 O ATOM 115 CB LYS A 9 16.830 10.238 1.077 1.00 0.00 C ATOM 116 CG LYS A 9 18.291 9.878 0.871 1.00 0.00 C ATOM 117 CD LYS A 9 19.211 11.000 1.321 1.00 0.00 C ATOM 118 CE LYS A 9 19.583 11.913 0.163 1.00 0.00 C ATOM 119 NZ LYS A 9 21.058 12.089 0.048 1.00 0.00 N ATOM 0 H LYS A 9 16.927 7.776 1.126 1.00 0.00 H new ATOM 0 HA LYS A 9 16.603 9.647 3.131 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.294 10.097 0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.757 11.296 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.525 8.970 1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.468 9.662 -0.182 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.722 11.582 2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 9 20.116 10.577 1.758 1.00 0.00 H new ATOM 0 HE2 LYS A 9 19.193 11.498 -0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.111 12.886 0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.271 12.718 -0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 21.427 12.508 0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 21.507 11.164 -0.109 1.00 0.00 H new ATOM 133 N CYS A 10 14.313 10.635 3.193 1.00 0.00 N ATOM 134 CA CYS A 10 12.930 11.063 3.366 1.00 0.00 C ATOM 135 C CYS A 10 12.808 12.578 3.224 1.00 0.00 C ATOM 136 O CYS A 10 12.350 13.262 4.138 1.00 0.00 O ATOM 137 CB CYS A 10 12.406 10.625 4.735 1.00 0.00 C ATOM 138 SG CYS A 10 13.427 11.182 6.136 1.00 0.00 S ATOM 0 H CYS A 10 14.968 11.047 3.857 1.00 0.00 H new ATOM 0 HA CYS A 10 12.330 10.593 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.393 11.007 4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.342 9.537 4.756 1.00 0.00 H new ATOM 143 N ASN A 11 13.221 13.094 2.071 1.00 0.00 N ATOM 144 CA ASN A 11 13.158 14.527 1.808 1.00 0.00 C ATOM 145 C ASN A 11 11.748 14.945 1.403 1.00 0.00 C ATOM 146 O ASN A 11 11.353 16.096 1.589 1.00 0.00 O ATOM 147 CB ASN A 11 14.151 14.909 0.709 1.00 0.00 C ATOM 148 CG ASN A 11 15.576 14.992 1.220 1.00 0.00 C ATOM 149 OD1 ASN A 11 16.305 14.000 1.222 1.00 0.00 O ATOM 150 ND2 ASN A 11 15.980 16.179 1.656 1.00 0.00 N ATOM 0 H ASN A 11 13.603 12.541 1.304 1.00 0.00 H new ATOM 0 HA ASN A 11 13.423 15.051 2.726 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.099 14.175 -0.095 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.864 15.870 0.282 1.00 0.00 H new ATOM 0 HD21 ASN A 11 16.929 16.296 2.011 1.00 0.00 H new ATOM 0 HD22 ASN A 11 15.341 16.974 1.636 1.00 0.00 H new ATOM 157 N ASP A 12 10.993 14.001 0.851 1.00 0.00 N ATOM 158 CA ASP A 12 9.626 14.270 0.421 1.00 0.00 C ATOM 159 C ASP A 12 8.768 13.013 0.521 1.00 0.00 C ATOM 160 O ASP A 12 7.712 12.919 -0.105 1.00 0.00 O ATOM 161 CB ASP A 12 9.614 14.798 -1.015 1.00 0.00 C ATOM 162 CG ASP A 12 8.386 15.634 -1.314 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.282 16.152 -2.446 1.00 0.00 O ATOM 164 OD2 ASP A 12 7.527 15.769 -0.418 1.00 0.00 O ATOM 0 H ASP A 12 11.305 13.043 0.691 1.00 0.00 H new ATOM 0 HA ASP A 12 9.206 15.029 1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.508 15.397 -1.186 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.656 13.958 -1.708 1.00 0.00 H new ATOM 169 N ILE A 13 9.229 12.049 1.310 1.00 0.00 N ATOM 170 CA ILE A 13 8.504 10.798 1.492 1.00 0.00 C ATOM 171 C ILE A 13 8.548 10.342 2.946 1.00 0.00 C ATOM 172 O ILE A 13 9.562 10.499 3.627 1.00 0.00 O ATOM 173 CB ILE A 13 9.075 9.681 0.598 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.155 8.459 0.620 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.477 9.303 1.054 1.00 0.00 C ATOM 176 CD1 ILE A 13 7.968 7.819 -0.738 1.00 0.00 C ATOM 0 H ILE A 13 10.102 12.110 1.834 1.00 0.00 H new ATOM 0 HA ILE A 13 7.470 10.989 1.205 1.00 0.00 H new ATOM 0 HB ILE A 13 9.133 10.050 -0.426 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.564 7.719 1.308 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.181 8.754 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.867 8.513 0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.127 10.175 0.992 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.442 8.950 2.085 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.304 6.959 -0.647 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.531 8.544 -1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.934 7.492 -1.122 1.00 0.00 H new ATOM 188 N HIS A 14 7.442 9.776 3.417 1.00 0.00 N ATOM 189 CA HIS A 14 7.355 9.294 4.791 1.00 0.00 C ATOM 190 C HIS A 14 7.672 7.804 4.866 1.00 0.00 C ATOM 191 O HIS A 14 7.568 7.086 3.871 1.00 0.00 O ATOM 192 CB HIS A 14 5.960 9.560 5.360 1.00 0.00 C ATOM 193 CG HIS A 14 4.864 8.881 4.598 1.00 0.00 C ATOM 194 ND1 HIS A 14 3.986 9.557 3.779 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.507 7.576 4.535 1.00 0.00 C ATOM 196 CE1 HIS A 14 3.135 8.699 3.245 1.00 0.00 C ATOM 197 NE2 HIS A 14 3.430 7.490 3.687 1.00 0.00 N ATOM 0 H HIS A 14 6.593 9.640 2.868 1.00 0.00 H new ATOM 0 HA HIS A 14 8.091 9.834 5.386 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.930 9.227 6.398 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.777 10.635 5.364 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.981 6.756 5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.334 8.945 2.563 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.938 6.632 3.439 1.00 0.00 H new ATOM 205 N CYS A 15 8.060 7.345 6.051 1.00 0.00 N ATOM 206 CA CYS A 15 8.394 5.941 6.256 1.00 0.00 C ATOM 207 C CYS A 15 7.164 5.146 6.683 1.00 0.00 C ATOM 208 O CYS A 15 6.211 5.702 7.231 1.00 0.00 O ATOM 209 CB CYS A 15 9.494 5.806 7.311 1.00 0.00 C ATOM 210 SG CYS A 15 10.679 7.189 7.332 1.00 0.00 S ATOM 0 H CYS A 15 8.151 7.926 6.885 1.00 0.00 H new ATOM 0 HA CYS A 15 8.755 5.537 5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.031 5.723 8.294 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.038 4.878 7.136 1.00 0.00 H new ATOM 215 N CYS A 16 7.191 3.842 6.429 1.00 0.00 N ATOM 216 CA CYS A 16 6.080 2.969 6.786 1.00 0.00 C ATOM 217 C CYS A 16 5.868 2.949 8.297 1.00 0.00 C ATOM 218 O CYS A 16 6.800 3.173 9.068 1.00 0.00 O ATOM 219 CB CYS A 16 6.335 1.549 6.277 1.00 0.00 C ATOM 220 SG CYS A 16 5.621 1.208 4.636 1.00 0.00 S ATOM 0 H CYS A 16 7.972 3.366 5.977 1.00 0.00 H new ATOM 0 HA CYS A 16 5.178 3.360 6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.411 1.377 6.236 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.925 0.838 6.995 1.00 0.00 H new ATOM 225 N SER A 17 4.634 2.678 8.713 1.00 0.00 N ATOM 226 CA SER A 17 4.298 2.632 10.131 1.00 0.00 C ATOM 227 C SER A 17 5.266 1.729 10.889 1.00 0.00 C ATOM 228 O SER A 17 5.174 0.504 10.819 1.00 0.00 O ATOM 229 CB SER A 17 2.864 2.135 10.321 1.00 0.00 C ATOM 230 OG SER A 17 2.029 2.570 9.261 1.00 0.00 O ATOM 0 H SER A 17 3.851 2.487 8.088 1.00 0.00 H new ATOM 0 HA SER A 17 4.381 3.642 10.532 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.857 1.046 10.371 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.472 2.500 11.270 1.00 0.00 H new ATOM 0 HG SER A 17 1.118 2.238 9.405 1.00 0.00 H new ATOM 236 N GLY A 18 6.194 2.344 11.616 1.00 0.00 N ATOM 237 CA GLY A 18 7.166 1.582 12.377 1.00 0.00 C ATOM 238 C GLY A 18 8.564 2.161 12.278 1.00 0.00 C ATOM 239 O GLY A 18 9.461 1.769 13.026 1.00 0.00 O ATOM 0 H GLY A 18 6.290 3.357 11.691 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.862 1.553 13.423 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.176 0.552 12.019 1.00 0.00 H new ATOM 243 N LEU A 19 8.751 3.095 11.353 1.00 0.00 N ATOM 244 CA LEU A 19 10.050 3.728 11.157 1.00 0.00 C ATOM 245 C LEU A 19 9.968 5.230 11.414 1.00 0.00 C ATOM 246 O LEU A 19 8.886 5.816 11.393 1.00 0.00 O ATOM 247 CB LEU A 19 10.557 3.470 9.737 1.00 0.00 C ATOM 248 CG LEU A 19 10.957 2.029 9.419 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.214 1.862 7.929 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.184 1.626 10.223 1.00 0.00 C ATOM 0 H LEU A 19 8.019 3.431 10.727 1.00 0.00 H new ATOM 0 HA LEU A 19 10.750 3.293 11.871 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.781 3.774 9.035 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.419 4.113 9.558 1.00 0.00 H new ATOM 0 HG LEU A 19 10.133 1.373 9.700 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.497 0.830 7.722 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.309 2.108 7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.020 2.528 7.622 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.454 0.597 9.984 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.015 2.286 9.975 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.963 1.705 11.288 1.00 0.00 H new ATOM 262 N LYS A 20 11.120 5.847 11.656 1.00 0.00 N ATOM 263 CA LYS A 20 11.181 7.281 11.914 1.00 0.00 C ATOM 264 C LYS A 20 12.050 7.984 10.876 1.00 0.00 C ATOM 265 O LYS A 20 13.160 7.542 10.579 1.00 0.00 O ATOM 266 CB LYS A 20 11.730 7.544 13.318 1.00 0.00 C ATOM 267 CG LYS A 20 10.690 7.397 14.415 1.00 0.00 C ATOM 268 CD LYS A 20 11.174 7.995 15.725 1.00 0.00 C ATOM 269 CE LYS A 20 10.418 9.270 16.069 1.00 0.00 C ATOM 270 NZ LYS A 20 10.972 10.453 15.356 1.00 0.00 N ATOM 0 H LYS A 20 12.024 5.376 11.679 1.00 0.00 H new ATOM 0 HA LYS A 20 10.169 7.681 11.845 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.551 6.854 13.513 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.144 8.552 13.354 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.766 7.887 14.110 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.458 6.342 14.559 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.047 7.268 16.527 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.240 8.210 15.656 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.366 9.150 15.810 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.464 9.440 17.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.430 11.301 15.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.969 10.584 15.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.905 10.302 14.329 1.00 0.00 H new ATOM 284 N CYS A 21 11.539 9.081 10.329 1.00 0.00 N ATOM 285 CA CYS A 21 12.268 9.847 9.325 1.00 0.00 C ATOM 286 C CYS A 21 13.251 10.810 9.984 1.00 0.00 C ATOM 287 O CYS A 21 12.876 11.903 10.410 1.00 0.00 O ATOM 288 CB CYS A 21 11.293 10.624 8.439 1.00 0.00 C ATOM 289 SG CYS A 21 12.081 11.911 7.418 1.00 0.00 S ATOM 0 H CYS A 21 10.622 9.460 10.564 1.00 0.00 H new ATOM 0 HA CYS A 21 12.831 9.147 8.708 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.775 9.923 7.785 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.536 11.089 9.071 1.00 0.00 H new ATOM 294 N ASP A 22 14.511 10.396 10.065 1.00 0.00 N ATOM 295 CA ASP A 22 15.550 11.222 10.671 1.00 0.00 C ATOM 296 C ASP A 22 15.678 12.556 9.942 1.00 0.00 C ATOM 297 O ASP A 22 16.217 12.621 8.837 1.00 0.00 O ATOM 298 CB ASP A 22 16.890 10.486 10.654 1.00 0.00 C ATOM 299 CG ASP A 22 17.798 10.911 11.792 1.00 0.00 C ATOM 300 OD1 ASP A 22 19.032 10.779 11.648 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.275 11.376 12.826 1.00 0.00 O ATOM 0 H ASP A 22 14.838 9.494 9.719 1.00 0.00 H new ATOM 0 HA ASP A 22 15.266 11.420 11.705 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.712 9.412 10.716 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.391 10.672 9.704 1.00 0.00 H new ATOM 306 N SER A 23 15.179 13.617 10.567 1.00 0.00 N ATOM 307 CA SER A 23 15.233 14.949 9.976 1.00 0.00 C ATOM 308 C SER A 23 16.656 15.500 10.008 1.00 0.00 C ATOM 309 O SER A 23 16.961 16.501 9.360 1.00 0.00 O ATOM 310 CB SER A 23 14.289 15.898 10.716 1.00 0.00 C ATOM 311 OG SER A 23 12.935 15.539 10.503 1.00 0.00 O ATOM 0 H SER A 23 14.732 13.580 11.483 1.00 0.00 H new ATOM 0 HA SER A 23 14.915 14.871 8.936 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.510 15.877 11.783 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.455 16.920 10.376 1.00 0.00 H new ATOM 0 HG SER A 23 12.352 16.160 10.988 1.00 0.00 H new ATOM 317 N LYS A 24 17.522 14.839 10.768 1.00 0.00 N ATOM 318 CA LYS A 24 18.913 15.259 10.887 1.00 0.00 C ATOM 319 C LYS A 24 19.750 14.702 9.740 1.00 0.00 C ATOM 320 O LYS A 24 20.557 15.415 9.144 1.00 0.00 O ATOM 321 CB LYS A 24 19.494 14.800 12.226 1.00 0.00 C ATOM 322 CG LYS A 24 18.892 15.510 13.426 1.00 0.00 C ATOM 323 CD LYS A 24 19.729 16.707 13.844 1.00 0.00 C ATOM 324 CE LYS A 24 18.936 18.002 13.754 1.00 0.00 C ATOM 325 NZ LYS A 24 18.333 18.375 15.064 1.00 0.00 N ATOM 0 H LYS A 24 17.285 14.009 11.311 1.00 0.00 H new ATOM 0 HA LYS A 24 18.942 16.348 10.840 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.336 13.727 12.332 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.572 14.964 12.220 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.881 15.838 13.186 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.811 14.812 14.260 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.082 16.566 14.865 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.612 16.775 13.208 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.589 18.805 13.413 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.148 17.894 13.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.801 19.263 14.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.690 17.620 15.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.087 18.503 15.769 1.00 0.00 H new ATOM 339 N ARG A 25 19.550 13.424 9.435 1.00 0.00 N ATOM 340 CA ARG A 25 20.286 12.771 8.358 1.00 0.00 C ATOM 341 C ARG A 25 19.426 12.657 7.103 1.00 0.00 C ATOM 342 O ARG A 25 19.841 12.067 6.105 1.00 0.00 O ATOM 343 CB ARG A 25 20.750 11.382 8.799 1.00 0.00 C ATOM 344 CG ARG A 25 21.723 11.406 9.967 1.00 0.00 C ATOM 345 CD ARG A 25 23.144 11.681 9.503 1.00 0.00 C ATOM 346 NE ARG A 25 23.904 10.449 9.308 1.00 0.00 N ATOM 347 CZ ARG A 25 25.223 10.415 9.157 1.00 0.00 C ATOM 348 NH1 ARG A 25 25.926 11.540 9.180 1.00 0.00 N ATOM 349 NH2 ARG A 25 25.843 9.255 8.984 1.00 0.00 N ATOM 0 H ARG A 25 18.885 12.820 9.918 1.00 0.00 H new ATOM 0 HA ARG A 25 21.158 13.382 8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.879 10.788 9.075 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.222 10.881 7.954 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.418 12.171 10.681 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.689 10.450 10.490 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.118 12.243 8.569 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.651 12.307 10.238 1.00 0.00 H new ATOM 0 HE ARG A 25 23.394 9.566 9.287 1.00 0.00 H new ATOM 0 HH11 ARG A 25 25.454 12.434 9.314 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.939 11.511 9.064 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.307 8.388 8.967 1.00 0.00 H new ATOM 0 HH22 ARG A 25 26.856 9.231 8.868 1.00 0.00 H new ATOM 363 N LYS A 26 18.227 13.226 7.160 1.00 0.00 N ATOM 364 CA LYS A 26 17.308 13.190 6.028 1.00 0.00 C ATOM 365 C LYS A 26 17.123 11.763 5.523 1.00 0.00 C ATOM 366 O LYS A 26 17.088 11.521 4.316 1.00 0.00 O ATOM 367 CB LYS A 26 17.825 14.080 4.897 1.00 0.00 C ATOM 368 CG LYS A 26 18.011 15.532 5.301 1.00 0.00 C ATOM 369 CD LYS A 26 19.456 15.974 5.146 1.00 0.00 C ATOM 370 CE LYS A 26 19.698 17.329 5.794 1.00 0.00 C ATOM 371 NZ LYS A 26 19.503 18.448 4.832 1.00 0.00 N ATOM 0 H LYS A 26 17.868 13.718 7.978 1.00 0.00 H new ATOM 0 HA LYS A 26 16.342 13.566 6.364 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.777 13.686 4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.128 14.031 4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.368 16.166 4.690 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.698 15.665 6.337 1.00 0.00 H new ATOM 0 HD2 LYS A 26 20.115 15.232 5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 26 19.710 16.025 4.087 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.020 17.454 6.638 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.712 17.365 6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 19.677 19.354 5.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 20.167 18.344 4.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.528 18.430 4.471 1.00 0.00 H new ATOM 385 N VAL A 27 17.004 10.821 6.453 1.00 0.00 N ATOM 386 CA VAL A 27 16.820 9.418 6.101 1.00 0.00 C ATOM 387 C VAL A 27 16.013 8.685 7.167 1.00 0.00 C ATOM 388 O VAL A 27 16.050 9.043 8.345 1.00 0.00 O ATOM 389 CB VAL A 27 18.172 8.704 5.915 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.880 9.216 4.671 1.00 0.00 C ATOM 391 CG2 VAL A 27 19.044 8.886 7.148 1.00 0.00 C ATOM 0 H VAL A 27 17.032 11.004 7.456 1.00 0.00 H new ATOM 0 HA VAL A 27 16.274 9.397 5.158 1.00 0.00 H new ATOM 0 HB VAL A 27 17.985 7.638 5.784 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.833 8.700 4.556 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.258 9.029 3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 27 19.057 10.287 4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.995 8.375 6.999 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.224 9.948 7.313 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.538 8.465 8.017 1.00 0.00 H new ATOM 401 N CYS A 28 15.283 7.658 6.747 1.00 0.00 N ATOM 402 CA CYS A 28 14.465 6.873 7.664 1.00 0.00 C ATOM 403 C CYS A 28 15.333 5.936 8.500 1.00 0.00 C ATOM 404 O CYS A 28 16.431 5.559 8.091 1.00 0.00 O ATOM 405 CB CYS A 28 13.423 6.065 6.889 1.00 0.00 C ATOM 406 SG CYS A 28 12.179 7.084 6.033 1.00 0.00 S ATOM 0 H CYS A 28 15.241 7.349 5.776 1.00 0.00 H new ATOM 0 HA CYS A 28 13.953 7.562 8.335 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.934 5.442 6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.914 5.392 7.579 1.00 0.00 H new ATOM 411 N VAL A 29 14.831 5.564 9.673 1.00 0.00 N ATOM 412 CA VAL A 29 15.559 4.670 10.566 1.00 0.00 C ATOM 413 C VAL A 29 14.600 3.832 11.406 1.00 0.00 C ATOM 414 O VAL A 29 13.384 4.011 11.344 1.00 0.00 O ATOM 415 CB VAL A 29 16.495 5.454 11.505 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.692 5.993 10.738 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.738 6.582 12.190 1.00 0.00 C ATOM 0 H VAL A 29 13.924 5.867 10.027 1.00 0.00 H new ATOM 0 HA VAL A 29 16.157 4.011 9.936 1.00 0.00 H new ATOM 0 HB VAL A 29 16.863 4.774 12.274 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.342 6.544 11.418 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.246 5.164 10.299 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.347 6.659 9.947 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.414 7.126 12.850 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.340 7.263 11.437 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.917 6.167 12.774 1.00 0.00 H new