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= 0.0357 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= -2.54 X(o=-2.5,f=-2.4!) USER MOD Single : A 14 HIS : no HD1:sc= -1.06 K(o=-1.1,f=-0.2) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0637 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0839 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 6.494 2.354 1.254 1.00 0.00 N ATOM 30 CA CYS A 3 6.975 3.580 1.879 1.00 0.00 C ATOM 31 C CYS A 3 8.501 3.621 1.893 1.00 0.00 C ATOM 32 O CYS A 3 9.160 2.766 1.302 1.00 0.00 O ATOM 33 CB CYS A 3 6.438 3.695 3.307 1.00 0.00 C ATOM 34 SG CYS A 3 4.875 2.803 3.587 1.00 0.00 S ATOM 0 HA CYS A 3 6.611 4.424 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.190 3.315 3.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.290 4.748 3.545 1.00 0.00 H new ATOM 39 N ALA A 4 9.054 4.621 2.571 1.00 0.00 N ATOM 40 CA ALA A 4 10.501 4.772 2.664 1.00 0.00 C ATOM 41 C ALA A 4 11.063 3.970 3.833 1.00 0.00 C ATOM 42 O ALA A 4 10.863 4.323 4.996 1.00 0.00 O ATOM 43 CB ALA A 4 10.870 6.242 2.804 1.00 0.00 C ATOM 0 H ALA A 4 8.522 5.338 3.064 1.00 0.00 H new ATOM 0 HA ALA A 4 10.942 4.384 1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.953 6.340 2.872 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.510 6.792 1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.411 6.648 3.706 1.00 0.00 H new ATOM 49 N THR A 5 11.767 2.887 3.518 1.00 0.00 N ATOM 50 CA THR A 5 12.356 2.034 4.541 1.00 0.00 C ATOM 51 C THR A 5 13.700 2.581 5.007 1.00 0.00 C ATOM 52 O THR A 5 14.225 3.537 4.435 1.00 0.00 O ATOM 53 CB THR A 5 12.550 0.594 4.029 1.00 0.00 C ATOM 54 OG1 THR A 5 12.984 0.614 2.664 1.00 0.00 O ATOM 55 CG2 THR A 5 11.258 -0.201 4.145 1.00 0.00 C ATOM 0 H THR A 5 11.943 2.580 2.561 1.00 0.00 H new ATOM 0 HA THR A 5 11.661 2.023 5.381 1.00 0.00 H new ATOM 0 HB THR A 5 13.310 0.112 4.644 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.107 -0.305 2.346 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.420 -1.214 3.777 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.947 -0.239 5.189 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.480 0.280 3.552 1.00 0.00 H new ATOM 63 N LYS A 6 14.255 1.969 6.047 1.00 0.00 N ATOM 64 CA LYS A 6 15.541 2.393 6.589 1.00 0.00 C ATOM 65 C LYS A 6 16.565 2.583 5.475 1.00 0.00 C ATOM 66 O LYS A 6 16.655 1.770 4.556 1.00 0.00 O ATOM 67 CB LYS A 6 16.055 1.366 7.600 1.00 0.00 C ATOM 68 CG LYS A 6 16.712 0.157 6.958 1.00 0.00 C ATOM 69 CD LYS A 6 17.170 -0.849 8.001 1.00 0.00 C ATOM 70 CE LYS A 6 16.668 -2.249 7.684 1.00 0.00 C ATOM 71 NZ LYS A 6 16.304 -3.000 8.917 1.00 0.00 N ATOM 0 H LYS A 6 13.834 1.177 6.532 1.00 0.00 H new ATOM 0 HA LYS A 6 15.398 3.349 7.093 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.772 1.849 8.263 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.223 1.031 8.220 1.00 0.00 H new ATOM 0 HG2 LYS A 6 16.009 -0.320 6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.566 0.479 6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.259 -0.854 8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.809 -0.546 8.984 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.799 -2.184 7.029 1.00 0.00 H new ATOM 0 HE3 LYS A 6 17.438 -2.796 7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 15.967 -3.949 8.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.139 -3.085 9.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.552 -2.491 9.424 1.00 0.00 H new ATOM 85 N GLY A 7 17.337 3.662 5.565 1.00 0.00 N ATOM 86 CA GLY A 7 18.346 3.938 4.558 1.00 0.00 C ATOM 87 C GLY A 7 17.802 4.751 3.400 1.00 0.00 C ATOM 88 O GLY A 7 18.566 5.278 2.591 1.00 0.00 O ATOM 0 H GLY A 7 17.282 4.349 6.316 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.176 4.475 5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.746 2.997 4.181 1.00 0.00 H new ATOM 92 N ILE A 8 16.480 4.852 3.319 1.00 0.00 N ATOM 93 CA ILE A 8 15.836 5.606 2.251 1.00 0.00 C ATOM 94 C ILE A 8 15.579 7.048 2.674 1.00 0.00 C ATOM 95 O ILE A 8 14.993 7.304 3.727 1.00 0.00 O ATOM 96 CB ILE A 8 14.501 4.961 1.832 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.699 3.471 1.541 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.928 5.672 0.615 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.587 3.202 0.346 1.00 0.00 C ATOM 0 H ILE A 8 15.834 4.421 3.980 1.00 0.00 H new ATOM 0 HA ILE A 8 16.519 5.595 1.401 1.00 0.00 H new ATOM 0 HB ILE A 8 13.792 5.061 2.654 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.131 2.992 2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.726 3.010 1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.985 5.205 0.331 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.756 6.721 0.854 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.632 5.600 -0.214 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.683 2.126 0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.146 3.652 -0.544 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.573 3.634 0.521 1.00 0.00 H new ATOM 111 N LYS A 9 16.020 7.989 1.847 1.00 0.00 N ATOM 112 CA LYS A 9 15.836 9.407 2.132 1.00 0.00 C ATOM 113 C LYS A 9 14.377 9.713 2.453 1.00 0.00 C ATOM 114 O LYS A 9 13.466 9.177 1.820 1.00 0.00 O ATOM 115 CB LYS A 9 16.295 10.252 0.941 1.00 0.00 C ATOM 116 CG LYS A 9 17.776 10.113 0.631 1.00 0.00 C ATOM 117 CD LYS A 9 18.544 11.369 1.008 1.00 0.00 C ATOM 118 CE LYS A 9 19.879 11.444 0.281 1.00 0.00 C ATOM 119 NZ LYS A 9 20.896 12.195 1.068 1.00 0.00 N ATOM 0 H LYS A 9 16.508 7.795 0.973 1.00 0.00 H new ATOM 0 HA LYS A 9 16.442 9.658 3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.720 9.966 0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.071 11.300 1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.184 9.260 1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.909 9.909 -0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.947 12.248 0.767 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.713 11.384 2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.243 10.436 0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.739 11.926 -0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.791 12.224 0.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.560 13.165 1.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 21.048 11.721 1.981 1.00 0.00 H new ATOM 133 N CYS A 10 14.161 10.578 3.438 1.00 0.00 N ATOM 134 CA CYS A 10 12.813 10.957 3.842 1.00 0.00 C ATOM 135 C CYS A 10 12.620 12.468 3.747 1.00 0.00 C ATOM 136 O CYS A 10 11.752 13.036 4.409 1.00 0.00 O ATOM 137 CB CYS A 10 12.535 10.485 5.271 1.00 0.00 C ATOM 138 SG CYS A 10 13.324 11.506 6.557 1.00 0.00 S ATOM 0 H CYS A 10 14.903 11.030 3.972 1.00 0.00 H new ATOM 0 HA CYS A 10 12.109 10.476 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.458 10.479 5.437 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.880 9.456 5.376 1.00 0.00 H new ATOM 143 N ASN A 11 13.435 13.111 2.918 1.00 0.00 N ATOM 144 CA ASN A 11 13.355 14.556 2.736 1.00 0.00 C ATOM 145 C ASN A 11 11.951 14.974 2.311 1.00 0.00 C ATOM 146 O ASN A 11 11.536 16.111 2.534 1.00 0.00 O ATOM 147 CB ASN A 11 14.374 15.017 1.691 1.00 0.00 C ATOM 148 CG ASN A 11 15.712 15.376 2.308 1.00 0.00 C ATOM 149 OD1 ASN A 11 16.756 14.876 1.888 1.00 0.00 O ATOM 150 ND2 ASN A 11 15.687 16.246 3.311 1.00 0.00 N ATOM 0 H ASN A 11 14.158 12.655 2.362 1.00 0.00 H new ATOM 0 HA ASN A 11 13.583 15.030 3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.517 14.227 0.954 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.979 15.882 1.159 1.00 0.00 H new ATOM 0 HD21 ASN A 11 16.556 16.525 3.766 1.00 0.00 H new ATOM 0 HD22 ASN A 11 14.799 16.635 3.626 1.00 0.00 H new ATOM 157 N ASP A 12 11.224 14.046 1.697 1.00 0.00 N ATOM 158 CA ASP A 12 9.865 14.317 1.242 1.00 0.00 C ATOM 159 C ASP A 12 8.963 13.108 1.475 1.00 0.00 C ATOM 160 O ASP A 12 7.841 13.244 1.963 1.00 0.00 O ATOM 161 CB ASP A 12 9.866 14.690 -0.241 1.00 0.00 C ATOM 162 CG ASP A 12 8.700 15.585 -0.613 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.262 15.534 -1.782 1.00 0.00 O ATOM 164 OD2 ASP A 12 8.225 16.336 0.264 1.00 0.00 O ATOM 0 H ASP A 12 11.553 13.100 1.503 1.00 0.00 H new ATOM 0 HA ASP A 12 9.475 15.155 1.819 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.801 15.195 -0.485 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.829 13.781 -0.841 1.00 0.00 H new ATOM 169 N ILE A 13 9.462 11.928 1.122 1.00 0.00 N ATOM 170 CA ILE A 13 8.701 10.696 1.293 1.00 0.00 C ATOM 171 C ILE A 13 8.664 10.271 2.757 1.00 0.00 C ATOM 172 O ILE A 13 9.644 10.430 3.485 1.00 0.00 O ATOM 173 CB ILE A 13 9.291 9.549 0.451 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.339 8.352 0.444 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.655 9.145 0.990 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.743 7.265 -0.528 1.00 0.00 C ATOM 0 H ILE A 13 10.389 11.799 0.716 1.00 0.00 H new ATOM 0 HA ILE A 13 7.686 10.902 0.952 1.00 0.00 H new ATOM 0 HB ILE A 13 9.416 9.896 -0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.290 7.931 1.448 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.336 8.697 0.194 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.060 8.334 0.385 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.330 10.000 0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.554 8.812 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 13 8.023 6.448 -0.480 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.764 7.671 -1.539 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.733 6.892 -0.266 1.00 0.00 H new ATOM 188 N HIS A 14 7.528 9.728 3.181 1.00 0.00 N ATOM 189 CA HIS A 14 7.363 9.277 4.559 1.00 0.00 C ATOM 190 C HIS A 14 7.656 7.784 4.680 1.00 0.00 C ATOM 191 O HIS A 14 7.532 7.036 3.710 1.00 0.00 O ATOM 192 CB HIS A 14 5.946 9.572 5.049 1.00 0.00 C ATOM 193 CG HIS A 14 4.880 8.898 4.240 1.00 0.00 C ATOM 194 ND1 HIS A 14 3.917 9.592 3.538 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.630 7.586 4.022 1.00 0.00 C ATOM 196 CE1 HIS A 14 3.119 8.735 2.925 1.00 0.00 C ATOM 197 NE2 HIS A 14 3.531 7.511 3.202 1.00 0.00 N ATOM 0 H HIS A 14 6.708 9.589 2.591 1.00 0.00 H new ATOM 0 HA HIS A 14 8.074 9.821 5.181 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.857 9.256 6.088 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.780 10.649 5.028 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.191 6.753 4.419 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.274 8.992 2.303 1.00 0.00 H new ATOM 0 HE2 HIS A 14 3.103 6.650 2.862 1.00 0.00 H new ATOM 205 N CYS A 15 8.046 7.358 5.876 1.00 0.00 N ATOM 206 CA CYS A 15 8.358 5.956 6.125 1.00 0.00 C ATOM 207 C CYS A 15 7.117 5.196 6.584 1.00 0.00 C ATOM 208 O CYS A 15 6.196 5.777 7.159 1.00 0.00 O ATOM 209 CB CYS A 15 9.461 5.836 7.178 1.00 0.00 C ATOM 210 SG CYS A 15 10.680 7.189 7.135 1.00 0.00 S ATOM 0 H CYS A 15 8.154 7.964 6.689 1.00 0.00 H new ATOM 0 HA CYS A 15 8.708 5.516 5.191 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.003 5.805 8.167 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.981 4.888 7.038 1.00 0.00 H new ATOM 215 N CYS A 16 7.099 3.892 6.326 1.00 0.00 N ATOM 216 CA CYS A 16 5.973 3.051 6.712 1.00 0.00 C ATOM 217 C CYS A 16 5.793 3.044 8.227 1.00 0.00 C ATOM 218 O CYS A 16 6.746 3.255 8.977 1.00 0.00 O ATOM 219 CB CYS A 16 6.179 1.622 6.205 1.00 0.00 C ATOM 220 SG CYS A 16 5.418 1.292 4.583 1.00 0.00 S ATOM 0 H CYS A 16 7.852 3.395 5.851 1.00 0.00 H new ATOM 0 HA CYS A 16 5.072 3.464 6.259 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.248 1.421 6.140 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.768 0.926 6.936 1.00 0.00 H new ATOM 225 N SER A 17 4.564 2.799 8.671 1.00 0.00 N ATOM 226 CA SER A 17 4.258 2.767 10.096 1.00 0.00 C ATOM 227 C SER A 17 5.227 1.853 10.840 1.00 0.00 C ATOM 228 O SER A 17 5.166 0.630 10.713 1.00 0.00 O ATOM 229 CB SER A 17 2.820 2.295 10.320 1.00 0.00 C ATOM 230 OG SER A 17 1.973 2.726 9.269 1.00 0.00 O ATOM 0 H SER A 17 3.764 2.620 8.064 1.00 0.00 H new ATOM 0 HA SER A 17 4.366 3.778 10.488 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.797 1.207 10.387 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.451 2.681 11.270 1.00 0.00 H new ATOM 0 HG SER A 17 1.060 2.410 9.434 1.00 0.00 H new ATOM 236 N GLY A 18 6.122 2.455 11.617 1.00 0.00 N ATOM 237 CA GLY A 18 7.092 1.681 12.370 1.00 0.00 C ATOM 238 C GLY A 18 8.495 2.242 12.255 1.00 0.00 C ATOM 239 O GLY A 18 9.383 1.878 13.028 1.00 0.00 O ATOM 0 H GLY A 18 6.193 3.465 11.739 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.798 1.658 13.419 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.085 0.651 12.014 1.00 0.00 H new ATOM 243 N LEU A 19 8.699 3.128 11.286 1.00 0.00 N ATOM 244 CA LEU A 19 10.007 3.739 11.071 1.00 0.00 C ATOM 245 C LEU A 19 9.952 5.243 11.315 1.00 0.00 C ATOM 246 O LEU A 19 8.908 5.874 11.141 1.00 0.00 O ATOM 247 CB LEU A 19 10.494 3.458 9.649 1.00 0.00 C ATOM 248 CG LEU A 19 10.819 1.999 9.326 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.056 1.823 7.834 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.031 1.534 10.120 1.00 0.00 C ATOM 0 H LEU A 19 7.976 3.439 10.637 1.00 0.00 H new ATOM 0 HA LEU A 19 10.708 3.301 11.782 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.731 3.802 8.951 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.386 4.057 9.467 1.00 0.00 H new ATOM 0 HG LEU A 19 9.966 1.384 9.612 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.286 0.779 7.623 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.160 2.115 7.286 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.892 2.449 7.522 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.248 0.494 9.877 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.892 2.153 9.866 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.823 1.622 11.186 1.00 0.00 H new ATOM 262 N LYS A 20 11.082 5.814 11.715 1.00 0.00 N ATOM 263 CA LYS A 20 11.165 7.246 11.980 1.00 0.00 C ATOM 264 C LYS A 20 11.923 7.962 10.866 1.00 0.00 C ATOM 265 O LYS A 20 12.862 7.413 10.288 1.00 0.00 O ATOM 266 CB LYS A 20 11.853 7.498 13.323 1.00 0.00 C ATOM 267 CG LYS A 20 11.068 6.979 14.515 1.00 0.00 C ATOM 268 CD LYS A 20 9.998 7.967 14.951 1.00 0.00 C ATOM 269 CE LYS A 20 8.958 7.304 15.841 1.00 0.00 C ATOM 270 NZ LYS A 20 8.828 7.998 17.153 1.00 0.00 N ATOM 0 H LYS A 20 11.955 5.307 11.863 1.00 0.00 H new ATOM 0 HA LYS A 20 10.150 7.643 12.019 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.836 7.026 13.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.015 8.569 13.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.603 6.027 14.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.748 6.788 15.345 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.462 8.795 15.487 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.511 8.389 14.072 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.993 7.303 15.334 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.233 6.262 16.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.110 7.516 17.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.742 7.977 17.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.541 8.985 16.997 1.00 0.00 H new ATOM 284 N CYS A 21 11.512 9.190 10.572 1.00 0.00 N ATOM 285 CA CYS A 21 12.152 9.982 9.529 1.00 0.00 C ATOM 286 C CYS A 21 13.215 10.904 10.121 1.00 0.00 C ATOM 287 O CYS A 21 12.908 12.000 10.592 1.00 0.00 O ATOM 288 CB CYS A 21 11.109 10.808 8.773 1.00 0.00 C ATOM 289 SG CYS A 21 11.817 12.098 7.700 1.00 0.00 S ATOM 0 H CYS A 21 10.738 9.659 11.042 1.00 0.00 H new ATOM 0 HA CYS A 21 12.636 9.297 8.833 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.502 10.138 8.165 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.440 11.277 9.495 1.00 0.00 H new ATOM 294 N ASP A 22 14.464 10.453 10.092 1.00 0.00 N ATOM 295 CA ASP A 22 15.572 11.237 10.625 1.00 0.00 C ATOM 296 C ASP A 22 15.715 12.556 9.873 1.00 0.00 C ATOM 297 O ASP A 22 16.227 12.593 8.754 1.00 0.00 O ATOM 298 CB ASP A 22 16.876 10.442 10.536 1.00 0.00 C ATOM 299 CG ASP A 22 17.859 10.819 11.627 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.708 9.973 11.979 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.780 11.960 12.128 1.00 0.00 O ATOM 0 H ASP A 22 14.735 9.549 9.705 1.00 0.00 H new ATOM 0 HA ASP A 22 15.359 11.457 11.671 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.654 9.377 10.603 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.336 10.611 9.562 1.00 0.00 H new ATOM 306 N SER A 23 15.257 13.638 10.494 1.00 0.00 N ATOM 307 CA SER A 23 15.329 14.960 9.882 1.00 0.00 C ATOM 308 C SER A 23 16.762 15.484 9.888 1.00 0.00 C ATOM 309 O SER A 23 17.080 16.465 9.215 1.00 0.00 O ATOM 310 CB SER A 23 14.413 15.938 10.620 1.00 0.00 C ATOM 311 OG SER A 23 14.299 15.595 11.990 1.00 0.00 O ATOM 0 H SER A 23 14.832 13.625 11.421 1.00 0.00 H new ATOM 0 HA SER A 23 14.997 14.873 8.848 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.806 16.950 10.527 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.426 15.936 10.158 1.00 0.00 H new ATOM 0 HG SER A 23 13.710 16.236 12.440 1.00 0.00 H new ATOM 317 N LYS A 24 17.624 14.823 10.654 1.00 0.00 N ATOM 318 CA LYS A 24 19.024 15.219 10.749 1.00 0.00 C ATOM 319 C LYS A 24 19.839 14.613 9.611 1.00 0.00 C ATOM 320 O LYS A 24 20.679 15.283 9.011 1.00 0.00 O ATOM 321 CB LYS A 24 19.607 14.787 12.096 1.00 0.00 C ATOM 322 CG LYS A 24 19.005 15.519 13.283 1.00 0.00 C ATOM 323 CD LYS A 24 20.080 16.143 14.157 1.00 0.00 C ATOM 324 CE LYS A 24 20.748 17.321 13.465 1.00 0.00 C ATOM 325 NZ LYS A 24 20.317 18.623 14.047 1.00 0.00 N ATOM 0 H LYS A 24 17.377 14.010 11.218 1.00 0.00 H new ATOM 0 HA LYS A 24 19.075 16.305 10.670 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.451 13.716 12.223 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.684 14.953 12.086 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.328 16.296 12.927 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.410 14.825 13.876 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.639 16.475 15.097 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.830 15.392 14.404 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.831 17.226 13.550 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.508 17.301 12.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.794 19.401 13.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.287 18.726 13.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.568 18.653 15.056 1.00 0.00 H new ATOM 339 N ARG A 25 19.585 13.341 9.320 1.00 0.00 N ATOM 340 CA ARG A 25 20.296 12.645 8.254 1.00 0.00 C ATOM 341 C ARG A 25 19.438 12.558 6.995 1.00 0.00 C ATOM 342 O ARG A 25 19.844 11.968 5.994 1.00 0.00 O ATOM 343 CB ARG A 25 20.695 11.240 8.711 1.00 0.00 C ATOM 344 CG ARG A 25 21.379 11.212 10.068 1.00 0.00 C ATOM 345 CD ARG A 25 22.725 10.508 9.999 1.00 0.00 C ATOM 346 NE ARG A 25 22.619 9.090 10.331 1.00 0.00 N ATOM 347 CZ ARG A 25 23.668 8.289 10.479 1.00 0.00 C ATOM 348 NH1 ARG A 25 24.896 8.765 10.325 1.00 0.00 N ATOM 349 NH2 ARG A 25 23.490 7.009 10.781 1.00 0.00 N ATOM 0 H ARG A 25 18.893 12.772 9.807 1.00 0.00 H new ATOM 0 HA ARG A 25 21.196 13.213 8.020 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.804 10.613 8.750 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.362 10.801 7.969 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.518 12.232 10.427 1.00 0.00 H new ATOM 0 HG3 ARG A 25 20.738 10.705 10.789 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.139 10.616 8.997 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.422 10.990 10.685 1.00 0.00 H new ATOM 0 HE ARG A 25 21.688 8.693 10.456 1.00 0.00 H new ATOM 0 HH11 ARG A 25 25.036 9.748 10.092 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.700 8.148 10.439 1.00 0.00 H new ATOM 0 HH21 ARG A 25 22.547 6.639 10.900 1.00 0.00 H new ATOM 0 HH22 ARG A 25 24.296 6.395 10.894 1.00 0.00 H new ATOM 363 N LYS A 26 18.249 13.148 7.054 1.00 0.00 N ATOM 364 CA LYS A 26 17.333 13.139 5.919 1.00 0.00 C ATOM 365 C LYS A 26 17.102 11.717 5.418 1.00 0.00 C ATOM 366 O LYS A 26 17.063 11.472 4.212 1.00 0.00 O ATOM 367 CB LYS A 26 17.884 14.007 4.786 1.00 0.00 C ATOM 368 CG LYS A 26 18.281 15.405 5.228 1.00 0.00 C ATOM 369 CD LYS A 26 19.119 16.107 4.173 1.00 0.00 C ATOM 370 CE LYS A 26 19.965 17.216 4.781 1.00 0.00 C ATOM 371 NZ LYS A 26 19.445 18.566 4.430 1.00 0.00 N ATOM 0 H LYS A 26 17.897 13.639 7.876 1.00 0.00 H new ATOM 0 HA LYS A 26 16.379 13.548 6.251 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.752 13.513 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.133 14.083 4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.385 15.991 5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.842 15.347 6.160 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.767 15.382 3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.466 16.524 3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.985 17.105 5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.993 17.121 4.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.049 19.294 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.450 18.682 3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.473 18.667 4.785 1.00 0.00 H new ATOM 385 N VAL A 27 16.949 10.783 6.352 1.00 0.00 N ATOM 386 CA VAL A 27 16.719 9.386 6.004 1.00 0.00 C ATOM 387 C VAL A 27 15.902 8.679 7.080 1.00 0.00 C ATOM 388 O VAL A 27 15.799 9.156 8.211 1.00 0.00 O ATOM 389 CB VAL A 27 18.047 8.631 5.805 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.738 9.093 4.532 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.953 8.821 7.012 1.00 0.00 C ATOM 0 H VAL A 27 16.980 10.969 7.354 1.00 0.00 H new ATOM 0 HA VAL A 27 16.163 9.381 5.067 1.00 0.00 H new ATOM 0 HB VAL A 27 17.829 7.568 5.706 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.674 8.549 4.408 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.091 8.901 3.676 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.945 10.161 4.598 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.887 8.281 6.855 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.165 9.882 7.144 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.457 8.436 7.903 1.00 0.00 H new ATOM 401 N CYS A 28 15.322 7.539 6.721 1.00 0.00 N ATOM 402 CA CYS A 28 14.513 6.765 7.655 1.00 0.00 C ATOM 403 C CYS A 28 15.393 5.885 8.538 1.00 0.00 C ATOM 404 O CYS A 28 16.376 5.307 8.073 1.00 0.00 O ATOM 405 CB CYS A 28 13.507 5.899 6.895 1.00 0.00 C ATOM 406 SG CYS A 28 12.256 6.849 5.972 1.00 0.00 S ATOM 0 H CYS A 28 15.397 7.130 5.789 1.00 0.00 H new ATOM 0 HA CYS A 28 13.972 7.464 8.293 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.048 5.259 6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 28 13.000 5.243 7.603 1.00 0.00 H new ATOM 411 N VAL A 29 15.034 5.788 9.814 1.00 0.00 N ATOM 412 CA VAL A 29 15.789 4.978 10.761 1.00 0.00 C ATOM 413 C VAL A 29 14.860 4.131 11.624 1.00 0.00 C ATOM 414 O VAL A 29 13.646 4.336 11.635 1.00 0.00 O ATOM 415 CB VAL A 29 16.664 5.854 11.677 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.865 6.393 10.913 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.844 6.992 12.267 1.00 0.00 C ATOM 0 H VAL A 29 14.224 6.261 10.215 1.00 0.00 H new ATOM 0 HA VAL A 29 16.432 4.323 10.173 1.00 0.00 H new ATOM 0 HB VAL A 29 17.032 5.237 12.497 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.471 7.010 11.576 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.464 5.561 10.543 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.521 6.995 10.072 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.478 7.601 12.912 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.446 7.609 11.462 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.020 6.582 12.851 1.00 0.00 H new