USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 4 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=0) USER MOD Single : A 10 SER OG : rot 64:sc= -1.91! USER MOD Single : A 14 GLN : amide:sc= -2.57 K(o=-2.6,f=-6.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 44:sc= 0.0284 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 7.995 -2.049 0.304 1.00 0.00 N ATOM 28 CA CYS A 2 6.606 -2.003 -0.117 1.00 0.00 C ATOM 29 C CYS A 2 5.694 -2.446 1.018 1.00 0.00 C ATOM 30 O CYS A 2 6.074 -3.265 1.856 1.00 0.00 O ATOM 31 CB CYS A 2 6.374 -2.876 -1.362 1.00 0.00 C ATOM 32 SG CYS A 2 6.661 -4.660 -1.115 1.00 0.00 S ATOM 0 HA CYS A 2 6.367 -0.972 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.349 -2.732 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.028 -2.525 -2.161 1.00 0.00 H new ATOM 37 N LEU A 3 4.496 -1.889 1.035 1.00 0.00 N ATOM 38 CA LEU A 3 3.515 -2.174 2.066 1.00 0.00 C ATOM 39 C LEU A 3 2.798 -3.484 1.768 1.00 0.00 C ATOM 40 O LEU A 3 2.363 -3.714 0.641 1.00 0.00 O ATOM 41 CB LEU A 3 2.503 -1.033 2.126 1.00 0.00 C ATOM 42 CG LEU A 3 3.080 0.342 2.475 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.001 1.410 2.408 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.717 0.325 3.851 1.00 0.00 C ATOM 0 H LEU A 3 4.175 -1.224 0.331 1.00 0.00 H new ATOM 0 HA LEU A 3 4.022 -2.267 3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.003 -0.963 1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.740 -1.285 2.863 1.00 0.00 H new ATOM 0 HG LEU A 3 3.850 0.580 1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.432 2.379 2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.588 1.447 1.400 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.208 1.171 3.117 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.120 1.312 4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.967 0.060 4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.523 -0.409 3.870 1.00 0.00 H new ATOM 56 N HIS A 4 2.683 -4.336 2.775 1.00 0.00 N ATOM 57 CA HIS A 4 2.020 -5.626 2.605 1.00 0.00 C ATOM 58 C HIS A 4 0.502 -5.466 2.678 1.00 0.00 C ATOM 59 O HIS A 4 -0.004 -4.355 2.838 1.00 0.00 O ATOM 60 CB HIS A 4 2.498 -6.639 3.660 1.00 0.00 C ATOM 61 CG HIS A 4 1.962 -6.400 5.039 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.295 -7.361 5.765 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.996 -5.301 5.820 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.942 -6.861 6.933 1.00 0.00 C ATOM 65 NE2 HIS A 4 1.357 -5.609 6.993 1.00 0.00 N ATOM 0 H HIS A 4 3.037 -4.162 3.715 1.00 0.00 H new ATOM 0 HA HIS A 4 2.285 -6.008 1.619 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.210 -7.640 3.340 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.587 -6.618 3.698 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.445 -4.352 5.567 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.405 -7.386 7.709 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.224 -4.976 7.782 1.00 0.00 H new ATOM 74 N ALA A 5 -0.207 -6.579 2.581 1.00 0.00 N ATOM 75 CA ALA A 5 -1.658 -6.573 2.624 1.00 0.00 C ATOM 76 C ALA A 5 -2.167 -6.083 3.973 1.00 0.00 C ATOM 77 O ALA A 5 -1.764 -6.575 5.030 1.00 0.00 O ATOM 78 CB ALA A 5 -2.207 -7.958 2.322 1.00 0.00 C ATOM 0 H ALA A 5 0.205 -7.506 2.471 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.012 -5.882 1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.296 -7.934 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.884 -8.269 1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.835 -8.666 3.062 1.00 0.00 H new ATOM 84 N GLY A 6 -3.033 -5.092 3.917 1.00 0.00 N ATOM 85 CA GLY A 6 -3.647 -4.562 5.117 1.00 0.00 C ATOM 86 C GLY A 6 -2.944 -3.322 5.624 1.00 0.00 C ATOM 87 O GLY A 6 -3.073 -2.963 6.795 1.00 0.00 O ATOM 0 H GLY A 6 -3.328 -4.637 3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.692 -4.327 4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.637 -5.326 5.895 1.00 0.00 H new ATOM 91 N ALA A 7 -2.189 -2.671 4.752 1.00 0.00 N ATOM 92 CA ALA A 7 -1.483 -1.449 5.134 1.00 0.00 C ATOM 93 C ALA A 7 -2.234 -0.226 4.629 1.00 0.00 C ATOM 94 O ALA A 7 -2.614 -0.182 3.476 1.00 0.00 O ATOM 95 CB ALA A 7 -0.066 -1.468 4.587 1.00 0.00 C ATOM 0 H ALA A 7 -2.048 -2.961 3.784 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.433 -1.398 6.222 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.449 -0.553 4.878 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.468 -2.329 4.990 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.097 -1.537 3.500 1.00 0.00 H new ATOM 101 N ALA A 8 -2.456 0.760 5.482 1.00 0.00 N ATOM 102 CA ALA A 8 -3.238 1.928 5.087 1.00 0.00 C ATOM 103 C ALA A 8 -2.560 2.722 3.976 1.00 0.00 C ATOM 104 O ALA A 8 -1.428 3.189 4.128 1.00 0.00 O ATOM 105 CB ALA A 8 -3.522 2.825 6.277 1.00 0.00 C ATOM 0 H ALA A 8 -2.112 0.780 6.442 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.185 1.555 4.697 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.106 3.686 5.952 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.084 2.268 7.027 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.581 3.166 6.708 1.00 0.00 H new ATOM 111 N CYS A 9 -3.265 2.868 2.860 1.00 0.00 N ATOM 112 CA CYS A 9 -2.769 3.648 1.730 1.00 0.00 C ATOM 113 C CYS A 9 -3.937 4.256 0.947 1.00 0.00 C ATOM 114 O CYS A 9 -5.096 4.082 1.325 1.00 0.00 O ATOM 115 CB CYS A 9 -1.916 2.773 0.805 1.00 0.00 C ATOM 116 SG CYS A 9 -2.876 1.689 -0.302 1.00 0.00 S ATOM 0 H CYS A 9 -4.186 2.455 2.712 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.147 4.455 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.280 3.418 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.256 2.156 1.415 1.00 0.00 H new ATOM 121 N SER A 10 -3.619 4.960 -0.146 1.00 0.00 N ATOM 122 CA SER A 10 -4.620 5.636 -0.987 1.00 0.00 C ATOM 123 C SER A 10 -5.167 6.878 -0.292 1.00 0.00 C ATOM 124 O SER A 10 -6.151 7.479 -0.733 1.00 0.00 O ATOM 125 CB SER A 10 -5.769 4.691 -1.359 1.00 0.00 C ATOM 126 OG SER A 10 -5.276 3.510 -1.961 1.00 0.00 O ATOM 0 H SER A 10 -2.661 5.078 -0.474 1.00 0.00 H new ATOM 0 HA SER A 10 -4.119 5.942 -1.906 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.340 4.438 -0.466 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.453 5.194 -2.043 1.00 0.00 H new ATOM 0 HG SER A 10 -4.725 3.019 -1.316 1.00 0.00 H new ATOM 132 N GLY A 11 -4.510 7.257 0.788 1.00 0.00 N ATOM 133 CA GLY A 11 -4.909 8.426 1.544 1.00 0.00 C ATOM 134 C GLY A 11 -4.052 9.631 1.217 1.00 0.00 C ATOM 135 O GLY A 11 -3.328 9.617 0.219 1.00 0.00 O ATOM 0 H GLY A 11 -3.695 6.770 1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.953 8.656 1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.839 8.210 2.610 1.00 0.00 H new ATOM 139 N PRO A 12 -4.148 10.704 2.031 1.00 0.00 N ATOM 140 CA PRO A 12 -3.325 11.910 1.895 1.00 0.00 C ATOM 141 C PRO A 12 -1.866 11.595 1.589 1.00 0.00 C ATOM 142 O PRO A 12 -1.358 10.561 2.033 1.00 0.00 O ATOM 143 CB PRO A 12 -3.450 12.563 3.265 1.00 0.00 C ATOM 144 CG PRO A 12 -4.807 12.178 3.740 1.00 0.00 C ATOM 145 CD PRO A 12 -5.095 10.821 3.154 1.00 0.00 C ATOM 0 HA PRO A 12 -3.654 12.538 1.067 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.676 12.208 3.946 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.345 13.646 3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.842 12.146 4.829 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.552 12.906 3.418 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.942 10.030 3.888 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.128 10.745 2.814 1.00 0.00 H new ATOM 153 N ILE A 13 -1.215 12.531 0.884 1.00 0.00 N ATOM 154 CA ILE A 13 0.117 12.347 0.271 1.00 0.00 C ATOM 155 C ILE A 13 0.889 11.143 0.827 1.00 0.00 C ATOM 156 O ILE A 13 1.607 11.223 1.827 1.00 0.00 O ATOM 157 CB ILE A 13 0.971 13.636 0.383 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.350 13.425 -0.258 1.00 0.00 C ATOM 159 CG2 ILE A 13 1.103 14.079 1.833 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.224 14.661 -0.248 1.00 0.00 C ATOM 0 H ILE A 13 -1.605 13.459 0.718 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.072 12.135 -0.781 1.00 0.00 H new ATOM 0 HB ILE A 13 0.461 14.432 -0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.866 12.622 0.269 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.215 13.095 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.707 14.985 1.883 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.113 14.279 2.244 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.584 13.290 2.412 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.181 14.434 -0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.730 15.460 -0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.391 14.980 0.781 1.00 0.00 H new ATOM 172 N GLN A 14 0.706 10.010 0.171 1.00 0.00 N ATOM 173 CA GLN A 14 1.335 8.772 0.584 1.00 0.00 C ATOM 174 C GLN A 14 2.192 8.223 -0.533 1.00 0.00 C ATOM 175 O GLN A 14 1.697 7.539 -1.429 1.00 0.00 O ATOM 176 CB GLN A 14 0.274 7.739 0.992 1.00 0.00 C ATOM 177 CG GLN A 14 0.825 6.331 1.199 1.00 0.00 C ATOM 178 CD GLN A 14 0.334 5.347 0.143 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.774 5.481 -0.383 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.155 4.357 -0.177 1.00 0.00 N ATOM 0 H GLN A 14 0.119 9.925 -0.659 1.00 0.00 H new ATOM 0 HA GLN A 14 1.969 8.978 1.446 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.205 8.070 1.914 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.500 7.706 0.225 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.914 6.365 1.180 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.535 5.973 2.187 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.063 4.280 0.280 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.878 3.672 -0.881 1.00 0.00 H new ATOM 189 N LYS A 15 3.464 8.571 -0.534 1.00 0.00 N ATOM 190 CA LYS A 15 4.367 7.889 -1.424 1.00 0.00 C ATOM 191 C LYS A 15 5.033 6.742 -0.678 1.00 0.00 C ATOM 192 O LYS A 15 5.983 6.945 0.079 1.00 0.00 O ATOM 193 CB LYS A 15 5.408 8.870 -1.983 1.00 0.00 C ATOM 194 CG LYS A 15 6.074 9.732 -0.919 1.00 0.00 C ATOM 195 CD LYS A 15 7.185 10.592 -1.497 1.00 0.00 C ATOM 196 CE LYS A 15 6.657 11.601 -2.502 1.00 0.00 C ATOM 197 NZ LYS A 15 7.737 12.480 -3.017 1.00 0.00 N ATOM 0 H LYS A 15 3.880 9.296 0.051 1.00 0.00 H new ATOM 0 HA LYS A 15 3.813 7.482 -2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.176 8.307 -2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.926 9.519 -2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.326 10.372 -0.451 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.481 9.092 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.695 11.117 -0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.925 9.953 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.188 11.075 -3.334 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.884 12.210 -2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.339 13.155 -3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.168 13.001 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.462 11.901 -3.486 1.00 0.00 H new ATOM 211 N ILE A 16 4.559 5.543 -0.986 1.00 0.00 N ATOM 212 CA ILE A 16 5.089 4.268 -0.500 1.00 0.00 C ATOM 213 C ILE A 16 4.383 3.182 -1.281 1.00 0.00 C ATOM 214 O ILE A 16 3.246 2.844 -0.963 1.00 0.00 O ATOM 215 CB ILE A 16 4.811 3.948 0.994 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.267 5.061 1.931 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.505 2.636 1.367 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.127 4.717 3.394 1.00 0.00 C ATOM 0 H ILE A 16 3.760 5.423 -1.608 1.00 0.00 H new ATOM 0 HA ILE A 16 6.171 4.325 -0.622 1.00 0.00 H new ATOM 0 HB ILE A 16 3.732 3.857 1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.310 5.297 1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.688 5.961 1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.312 2.408 2.415 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.119 1.830 0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.579 2.735 1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.471 5.556 3.999 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.081 4.510 3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.728 3.836 3.620 1.00 0.00 H new ATOM 230 N PRO A 17 4.997 2.626 -2.311 1.00 0.00 N ATOM 231 CA PRO A 17 4.316 1.639 -3.129 1.00 0.00 C ATOM 232 C PRO A 17 4.093 0.348 -2.357 1.00 0.00 C ATOM 233 O PRO A 17 5.025 -0.217 -1.793 1.00 0.00 O ATOM 234 CB PRO A 17 5.267 1.428 -4.309 1.00 0.00 C ATOM 235 CG PRO A 17 6.613 1.824 -3.799 1.00 0.00 C ATOM 236 CD PRO A 17 6.380 2.875 -2.744 1.00 0.00 C ATOM 0 HA PRO A 17 3.324 1.962 -3.444 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.261 0.389 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.975 2.037 -5.165 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.137 0.965 -3.381 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.234 2.215 -4.605 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.083 2.777 -1.917 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.500 3.881 -3.146 1.00 0.00 H new ATOM 244 N CYS A 18 2.853 -0.102 -2.301 1.00 0.00 N ATOM 245 CA CYS A 18 2.541 -1.351 -1.635 1.00 0.00 C ATOM 246 C CYS A 18 2.782 -2.498 -2.581 1.00 0.00 C ATOM 247 O CYS A 18 2.651 -2.338 -3.794 1.00 0.00 O ATOM 248 CB CYS A 18 1.080 -1.395 -1.205 1.00 0.00 C ATOM 249 SG CYS A 18 0.433 0.150 -0.501 1.00 0.00 S ATOM 0 H CYS A 18 2.049 0.377 -2.707 1.00 0.00 H new ATOM 0 HA CYS A 18 3.179 -1.429 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.472 -1.665 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.958 -2.190 -0.469 1.00 0.00 H new ATOM 254 N CYS A 19 3.131 -3.656 -2.048 1.00 0.00 N ATOM 255 CA CYS A 19 3.144 -4.829 -2.875 1.00 0.00 C ATOM 256 C CYS A 19 1.721 -5.349 -2.897 1.00 0.00 C ATOM 257 O CYS A 19 1.364 -6.303 -2.209 1.00 0.00 O ATOM 258 CB CYS A 19 4.095 -5.862 -2.283 1.00 0.00 C ATOM 259 SG CYS A 19 4.817 -5.387 -0.672 1.00 0.00 S ATOM 0 H CYS A 19 3.400 -3.799 -1.075 1.00 0.00 H new ATOM 0 HA CYS A 19 3.489 -4.612 -3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.560 -6.804 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.904 -6.042 -2.991 1.00 0.00 H new ATOM 264 N GLY A 20 0.919 -4.672 -3.695 1.00 0.00 N ATOM 265 CA GLY A 20 -0.501 -4.897 -3.705 1.00 0.00 C ATOM 266 C GLY A 20 -1.204 -3.835 -4.519 1.00 0.00 C ATOM 267 O GLY A 20 -0.554 -2.960 -5.098 1.00 0.00 O ATOM 0 H GLY A 20 1.237 -3.956 -4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.715 -5.882 -4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.882 -4.892 -2.684 1.00 0.00 H new ATOM 271 N THR A 21 -2.517 -3.902 -4.562 1.00 0.00 N ATOM 272 CA THR A 21 -3.315 -2.815 -5.098 1.00 0.00 C ATOM 273 C THR A 21 -3.724 -1.878 -3.958 1.00 0.00 C ATOM 274 O THR A 21 -4.093 -2.338 -2.884 1.00 0.00 O ATOM 275 CB THR A 21 -4.578 -3.352 -5.791 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.221 -4.377 -6.730 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.320 -2.237 -6.508 1.00 0.00 C ATOM 0 H THR A 21 -3.059 -4.700 -4.231 1.00 0.00 H new ATOM 0 HA THR A 21 -2.718 -2.276 -5.833 1.00 0.00 H new ATOM 0 HB THR A 21 -5.235 -3.769 -5.028 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.030 -4.716 -7.167 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.209 -2.643 -6.990 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.614 -1.474 -5.788 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.670 -1.793 -7.262 1.00 0.00 H new ATOM 285 N CYS A 22 -3.633 -0.576 -4.163 1.00 0.00 N ATOM 286 CA CYS A 22 -4.057 0.367 -3.145 1.00 0.00 C ATOM 287 C CYS A 22 -5.566 0.593 -3.220 1.00 0.00 C ATOM 288 O CYS A 22 -6.094 0.958 -4.274 1.00 0.00 O ATOM 289 CB CYS A 22 -3.296 1.681 -3.302 1.00 0.00 C ATOM 290 SG CYS A 22 -1.951 1.905 -2.099 1.00 0.00 S ATOM 0 H CYS A 22 -3.273 -0.151 -5.017 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.830 -0.046 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.881 1.731 -4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.998 2.509 -3.205 1.00 0.00 H new ATOM 295 N SER A 23 -6.259 0.357 -2.111 1.00 0.00 N ATOM 296 CA SER A 23 -7.708 0.495 -2.072 1.00 0.00 C ATOM 297 C SER A 23 -8.196 0.674 -0.636 1.00 0.00 C ATOM 298 O SER A 23 -7.666 0.051 0.275 1.00 0.00 O ATOM 299 CB SER A 23 -8.361 -0.750 -2.681 1.00 0.00 C ATOM 300 OG SER A 23 -9.735 -0.532 -2.952 1.00 0.00 O ATOM 0 H SER A 23 -5.839 0.069 -1.227 1.00 0.00 H new ATOM 0 HA SER A 23 -7.986 1.377 -2.648 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.845 -1.020 -3.602 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.252 -1.592 -1.997 1.00 0.00 H new ATOM 0 HG SER A 23 -10.124 -1.343 -3.341 1.00 0.00 H new ATOM 306 N ARG A 24 -9.203 1.536 -0.456 1.00 0.00 N ATOM 307 CA ARG A 24 -9.906 1.733 0.825 1.00 0.00 C ATOM 308 C ARG A 24 -8.962 1.856 2.031 1.00 0.00 C ATOM 309 O ARG A 24 -9.188 1.219 3.064 1.00 0.00 O ATOM 310 CB ARG A 24 -10.919 0.598 1.060 1.00 0.00 C ATOM 311 CG ARG A 24 -10.284 -0.773 1.248 1.00 0.00 C ATOM 312 CD ARG A 24 -11.314 -1.849 1.506 1.00 0.00 C ATOM 313 NE ARG A 24 -12.131 -2.117 0.326 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.078 -3.053 0.267 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.337 -3.813 1.325 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.766 -3.225 -0.854 1.00 0.00 N ATOM 0 H ARG A 24 -9.561 2.128 -1.206 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.428 2.686 0.742 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.515 0.834 1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.604 0.556 0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.708 -1.030 0.359 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.583 -0.736 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.811 -2.766 1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.958 -1.545 2.331 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.966 -1.552 -0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.810 -3.682 2.188 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.063 -4.528 1.274 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.570 -2.642 -1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.491 -3.940 -0.903 1.00 0.00 H new ATOM 330 N ARG A 25 -7.924 2.687 1.915 1.00 0.00 N ATOM 331 CA ARG A 25 -6.951 2.857 2.993 1.00 0.00 C ATOM 332 C ARG A 25 -6.287 1.535 3.338 1.00 0.00 C ATOM 333 O ARG A 25 -5.952 1.276 4.489 1.00 0.00 O ATOM 334 CB ARG A 25 -7.596 3.472 4.238 1.00 0.00 C ATOM 335 CG ARG A 25 -7.623 4.988 4.220 1.00 0.00 C ATOM 336 CD ARG A 25 -8.368 5.545 5.419 1.00 0.00 C ATOM 337 NE ARG A 25 -8.333 7.005 5.453 1.00 0.00 N ATOM 338 CZ ARG A 25 -8.672 7.735 6.517 1.00 0.00 C ATOM 339 NH1 ARG A 25 -9.106 7.146 7.625 1.00 0.00 N ATOM 340 NH2 ARG A 25 -8.585 9.058 6.469 1.00 0.00 N ATOM 0 H ARG A 25 -7.737 3.251 1.086 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.186 3.546 2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.616 3.100 4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.053 3.137 5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.603 5.371 4.214 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.098 5.334 3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.404 5.207 5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.928 5.150 6.335 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.031 7.496 4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.182 6.130 7.666 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.364 7.710 8.435 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.259 9.517 5.619 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.844 9.616 7.283 1.00 0.00 H new ATOM 354 N LYS A 26 -6.111 0.698 2.333 1.00 0.00 N ATOM 355 CA LYS A 26 -5.452 -0.581 2.501 1.00 0.00 C ATOM 356 C LYS A 26 -4.641 -0.928 1.264 1.00 0.00 C ATOM 357 O LYS A 26 -5.058 -0.675 0.135 1.00 0.00 O ATOM 358 CB LYS A 26 -6.461 -1.706 2.727 1.00 0.00 C ATOM 359 CG LYS A 26 -7.351 -1.543 3.946 1.00 0.00 C ATOM 360 CD LYS A 26 -8.468 -2.576 3.948 1.00 0.00 C ATOM 361 CE LYS A 26 -9.186 -2.631 5.284 1.00 0.00 C ATOM 362 NZ LYS A 26 -10.201 -3.713 5.315 1.00 0.00 N ATOM 0 H LYS A 26 -6.421 0.886 1.379 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.804 -0.490 3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.094 -1.787 1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.918 -2.647 2.817 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.754 -1.646 4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.778 -0.540 3.957 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.184 -2.338 3.161 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.055 -3.558 3.717 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.460 -2.790 6.081 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.669 -1.673 5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.672 -3.721 6.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.907 -3.548 4.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.736 -4.630 5.155 1.00 0.00 H new ATOM 376 N CYS A 27 -3.479 -1.480 1.492 1.00 0.00 N ATOM 377 CA CYS A 27 -2.727 -2.125 0.454 1.00 0.00 C ATOM 378 C CYS A 27 -3.219 -3.550 0.378 1.00 0.00 C ATOM 379 O CYS A 27 -3.170 -4.267 1.379 1.00 0.00 O ATOM 380 CB CYS A 27 -1.240 -2.098 0.778 1.00 0.00 C ATOM 381 SG CYS A 27 -0.577 -0.440 1.164 1.00 0.00 S ATOM 0 H CYS A 27 -3.028 -1.494 2.407 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.863 -1.612 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.054 -2.756 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.689 -2.507 -0.069 1.00 0.00 H new ATOM 386 N THR A 28 -3.719 -3.940 -0.777 1.00 0.00 N ATOM 387 CA THR A 28 -4.395 -5.217 -0.919 1.00 0.00 C ATOM 388 C THR A 28 -3.516 -6.210 -1.664 1.00 0.00 C ATOM 389 O THR A 28 -3.265 -5.993 -2.872 1.00 0.00 O ATOM 390 CB THR A 28 -5.751 -5.067 -1.654 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.536 -4.694 -3.020 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.629 -4.018 -0.981 1.00 0.00 C ATOM 393 OXT THR A 28 -3.088 -7.205 -1.048 1.00 0.00 O ATOM 0 H THR A 28 -3.670 -3.390 -1.635 1.00 0.00 H new ATOM 0 HA THR A 28 -4.590 -5.592 0.086 1.00 0.00 H new ATOM 0 HB THR A 28 -6.259 -6.030 -1.611 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.803 -5.227 -3.393 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.573 -3.935 -1.519 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.823 -4.313 0.050 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.119 -3.055 -0.993 1.00 0.00 H new