USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 21 TYR OH : rot -128:sc= 0.231 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.228 X(o=0.46,f=0.31) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.191 X(o=-0.19,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= 1.24 (180deg=1.03) USER MOD Single : A 18 SER OG : rot -165:sc= 1.19 USER MOD Single : A 19 GLN : amide:sc= -0.0604 K(o=-0.06,f=-0.63) USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 2.02 (180deg=1.99) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.396 21.422 30.908 1.00 0.00 N ATOM 39 CA MET A 5 28.625 21.921 30.268 1.00 0.00 C ATOM 40 C MET A 5 28.398 22.212 28.771 1.00 0.00 C ATOM 41 O MET A 5 27.543 21.566 28.162 1.00 0.00 O ATOM 42 CB MET A 5 29.768 20.901 30.415 1.00 0.00 C ATOM 43 CG MET A 5 30.286 20.790 31.851 1.00 0.00 C ATOM 44 SD MET A 5 30.969 22.322 32.543 1.00 0.00 S ATOM 45 CE MET A 5 31.498 21.704 34.162 1.00 0.00 C ATOM 0 HA MET A 5 28.898 22.849 30.771 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.420 19.923 30.083 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.590 21.187 29.759 1.00 0.00 H new ATOM 0 HG2 MET A 5 29.470 20.453 32.490 1.00 0.00 H new ATOM 0 HG3 MET A 5 31.056 20.019 31.884 1.00 0.00 H new ATOM 0 HE1 MET A 5 31.947 22.517 34.733 1.00 0.00 H new ATOM 0 HE2 MET A 5 30.635 21.314 34.702 1.00 0.00 H new ATOM 0 HE3 MET A 5 32.231 20.909 34.026 1.00 0.00 H new ATOM 55 N PRO A 6 29.161 23.122 28.133 1.00 0.00 N ATOM 56 CA PRO A 6 28.814 23.642 26.806 1.00 0.00 C ATOM 57 C PRO A 6 28.708 22.584 25.698 1.00 0.00 C ATOM 58 O PRO A 6 27.749 22.596 24.922 1.00 0.00 O ATOM 59 CB PRO A 6 29.886 24.684 26.482 1.00 0.00 C ATOM 60 CG PRO A 6 30.392 25.143 27.848 1.00 0.00 C ATOM 61 CD PRO A 6 30.285 23.873 28.687 1.00 0.00 C ATOM 0 HA PRO A 6 27.809 24.061 26.839 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.690 24.255 25.884 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.473 25.515 25.911 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.417 25.511 27.798 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.783 25.950 28.255 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.206 23.292 28.636 1.00 0.00 H new ATOM 0 HD3 PRO A 6 30.116 24.111 29.737 1.00 0.00 H new ATOM 69 N GLU A 7 29.637 21.627 25.648 1.00 0.00 N ATOM 70 CA GLU A 7 29.652 20.575 24.616 1.00 0.00 C ATOM 71 C GLU A 7 28.482 19.580 24.763 1.00 0.00 C ATOM 72 O GLU A 7 28.015 18.993 23.781 1.00 0.00 O ATOM 73 CB GLU A 7 31.004 19.846 24.705 1.00 0.00 C ATOM 74 CG GLU A 7 31.341 18.985 23.482 1.00 0.00 C ATOM 75 CD GLU A 7 31.504 19.838 22.224 1.00 0.00 C ATOM 76 OE1 GLU A 7 32.563 20.486 22.049 1.00 0.00 O ATOM 77 OE2 GLU A 7 30.566 19.886 21.391 1.00 0.00 O ATOM 0 H GLU A 7 30.402 21.555 26.319 1.00 0.00 H new ATOM 0 HA GLU A 7 29.526 21.039 23.638 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.793 20.585 24.842 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.003 19.212 25.592 1.00 0.00 H new ATOM 0 HG2 GLU A 7 32.261 18.430 23.668 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.552 18.250 23.325 1.00 0.00 H new ATOM 84 N TYR A 8 27.978 19.428 25.992 1.00 0.00 N ATOM 85 CA TYR A 8 26.844 18.575 26.343 1.00 0.00 C ATOM 86 C TYR A 8 25.502 19.318 26.220 1.00 0.00 C ATOM 87 O TYR A 8 24.512 18.729 25.780 1.00 0.00 O ATOM 88 CB TYR A 8 27.076 18.020 27.753 1.00 0.00 C ATOM 89 CG TYR A 8 26.007 17.055 28.226 1.00 0.00 C ATOM 90 CD1 TYR A 8 25.722 15.887 27.489 1.00 0.00 C ATOM 91 CD2 TYR A 8 25.289 17.336 29.402 1.00 0.00 C ATOM 92 CE1 TYR A 8 24.697 15.018 27.914 1.00 0.00 C ATOM 93 CE2 TYR A 8 24.288 16.451 29.846 1.00 0.00 C ATOM 94 CZ TYR A 8 23.974 15.301 29.094 1.00 0.00 C ATOM 95 OH TYR A 8 22.973 14.484 29.508 1.00 0.00 O ATOM 0 H TYR A 8 28.366 19.916 26.799 1.00 0.00 H new ATOM 0 HA TYR A 8 26.779 17.747 25.638 1.00 0.00 H new ATOM 0 HB2 TYR A 8 28.042 17.515 27.778 1.00 0.00 H new ATOM 0 HB3 TYR A 8 27.133 18.853 28.454 1.00 0.00 H new ATOM 0 HD1 TYR A 8 26.289 15.658 26.599 1.00 0.00 H new ATOM 0 HD2 TYR A 8 25.506 18.232 29.965 1.00 0.00 H new ATOM 0 HE1 TYR A 8 24.464 14.135 27.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.759 16.654 30.766 1.00 0.00 H new ATOM 0 HH TYR A 8 22.588 14.833 30.339 1.00 0.00 H new ATOM 105 N CYS A 9 25.463 20.628 26.493 1.00 0.00 N ATOM 106 CA CYS A 9 24.338 21.485 26.111 1.00 0.00 C ATOM 107 C CYS A 9 24.088 21.436 24.599 1.00 0.00 C ATOM 108 O CYS A 9 22.940 21.333 24.182 1.00 0.00 O ATOM 109 CB CYS A 9 24.589 22.931 26.551 1.00 0.00 C ATOM 110 SG CYS A 9 24.533 23.226 28.333 1.00 0.00 S ATOM 0 H CYS A 9 26.209 21.121 26.984 1.00 0.00 H new ATOM 0 HA CYS A 9 23.450 21.107 26.617 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.566 23.240 26.180 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.849 23.571 26.071 1.00 0.00 H new ATOM 115 N ALA A 10 25.146 21.433 23.783 1.00 0.00 N ATOM 116 CA ALA A 10 25.038 21.340 22.326 1.00 0.00 C ATOM 117 C ALA A 10 24.813 19.916 21.767 1.00 0.00 C ATOM 118 O ALA A 10 24.645 19.752 20.556 1.00 0.00 O ATOM 119 CB ALA A 10 26.238 22.066 21.715 1.00 0.00 C ATOM 0 H ALA A 10 26.107 21.495 24.118 1.00 0.00 H new ATOM 0 HA ALA A 10 24.116 21.835 22.023 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.181 22.011 20.628 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.229 23.110 22.027 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.160 21.594 22.054 1.00 0.00 H new ATOM 125 N GLY A 11 24.775 18.899 22.639 1.00 0.00 N ATOM 126 CA GLY A 11 24.263 17.561 22.326 1.00 0.00 C ATOM 127 C GLY A 11 22.775 17.417 22.667 1.00 0.00 C ATOM 128 O GLY A 11 21.973 17.034 21.816 1.00 0.00 O ATOM 0 H GLY A 11 25.106 18.987 23.600 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.413 17.355 21.266 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.835 16.816 22.879 1.00 0.00 H new ATOM 132 N GLN A 12 22.379 17.782 23.893 1.00 0.00 N ATOM 133 CA GLN A 12 20.987 17.642 24.345 1.00 0.00 C ATOM 134 C GLN A 12 20.040 18.719 23.774 1.00 0.00 C ATOM 135 O GLN A 12 18.853 18.448 23.605 1.00 0.00 O ATOM 136 CB GLN A 12 20.936 17.528 25.882 1.00 0.00 C ATOM 137 CG GLN A 12 21.045 18.864 26.629 1.00 0.00 C ATOM 138 CD GLN A 12 21.270 18.676 28.127 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.356 18.431 28.906 1.00 0.00 O ATOM 140 NE2 GLN A 12 22.498 18.768 28.585 1.00 0.00 N ATOM 0 H GLN A 12 23.006 18.178 24.593 1.00 0.00 H new ATOM 0 HA GLN A 12 20.598 16.711 23.932 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.001 17.044 26.166 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.745 16.876 26.211 1.00 0.00 H new ATOM 0 HG2 GLN A 12 21.867 19.445 26.211 1.00 0.00 H new ATOM 0 HG3 GLN A 12 20.134 19.441 26.471 1.00 0.00 H new ATOM 0 HE21 GLN A 12 23.267 18.971 27.946 1.00 0.00 H new ATOM 0 HE22 GLN A 12 22.683 18.636 29.579 1.00 0.00 H new ATOM 149 N CYS A 13 20.557 19.904 23.428 1.00 0.00 N ATOM 150 CA CYS A 13 19.820 21.005 22.798 1.00 0.00 C ATOM 151 C CYS A 13 20.391 21.340 21.402 1.00 0.00 C ATOM 152 O CYS A 13 21.609 21.361 21.193 1.00 0.00 O ATOM 153 CB CYS A 13 19.841 22.248 23.702 1.00 0.00 C ATOM 154 SG CYS A 13 19.525 22.051 25.482 1.00 0.00 S ATOM 0 H CYS A 13 21.539 20.131 23.586 1.00 0.00 H new ATOM 0 HA CYS A 13 18.787 20.684 22.665 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.818 22.718 23.592 1.00 0.00 H new ATOM 0 HB3 CYS A 13 19.104 22.950 23.313 1.00 0.00 H new ATOM 159 N ARG A 14 19.516 21.643 20.436 1.00 0.00 N ATOM 160 CA ARG A 14 19.859 21.871 19.016 1.00 0.00 C ATOM 161 C ARG A 14 19.587 23.321 18.604 1.00 0.00 C ATOM 162 O ARG A 14 18.614 23.910 19.077 1.00 0.00 O ATOM 163 CB ARG A 14 19.106 20.864 18.123 1.00 0.00 C ATOM 164 CG ARG A 14 19.331 19.379 18.484 1.00 0.00 C ATOM 165 CD ARG A 14 20.812 18.982 18.428 1.00 0.00 C ATOM 166 NE ARG A 14 21.026 17.560 18.757 1.00 0.00 N ATOM 167 CZ ARG A 14 22.127 16.872 18.521 1.00 0.00 C ATOM 168 NH1 ARG A 14 23.151 17.403 17.922 1.00 0.00 N ATOM 169 NH2 ARG A 14 22.251 15.631 18.882 1.00 0.00 N ATOM 0 H ARG A 14 18.518 21.741 20.620 1.00 0.00 H new ATOM 0 HA ARG A 14 20.928 21.705 18.882 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.039 21.079 18.179 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.409 21.021 17.088 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.944 19.188 19.485 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.763 18.751 17.798 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.202 19.184 17.430 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.378 19.602 19.123 1.00 0.00 H new ATOM 0 HE ARG A 14 20.255 17.065 19.206 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.117 18.377 17.621 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.989 16.846 17.753 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.484 15.161 19.363 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.115 15.126 18.685 1.00 0.00 H new ATOM 183 N GLY A 15 20.442 23.895 17.758 1.00 0.00 N ATOM 184 CA GLY A 15 20.439 25.319 17.390 1.00 0.00 C ATOM 185 C GLY A 15 21.493 26.143 18.134 1.00 0.00 C ATOM 186 O GLY A 15 22.654 25.742 18.221 1.00 0.00 O ATOM 0 H GLY A 15 21.181 23.369 17.293 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.609 25.409 16.317 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.453 25.737 17.593 1.00 0.00 H new ATOM 190 N LYS A 16 21.107 27.312 18.664 1.00 0.00 N ATOM 191 CA LYS A 16 21.979 28.223 19.431 1.00 0.00 C ATOM 192 C LYS A 16 21.300 28.728 20.697 1.00 0.00 C ATOM 193 O LYS A 16 21.850 28.579 21.783 1.00 0.00 O ATOM 194 CB LYS A 16 22.417 29.375 18.510 1.00 0.00 C ATOM 195 CG LYS A 16 23.622 30.189 19.014 1.00 0.00 C ATOM 196 CD LYS A 16 23.400 31.170 20.176 1.00 0.00 C ATOM 197 CE LYS A 16 22.333 32.235 19.880 1.00 0.00 C ATOM 198 NZ LYS A 16 22.300 33.251 20.955 1.00 0.00 N ATOM 0 H LYS A 16 20.154 27.663 18.570 1.00 0.00 H new ATOM 0 HA LYS A 16 22.862 27.679 19.768 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.660 28.964 17.530 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.573 30.051 18.372 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.397 29.485 19.316 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.017 30.755 18.171 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.107 30.610 21.064 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.343 31.666 20.409 1.00 0.00 H new ATOM 0 HE2 LYS A 16 22.546 32.715 18.925 1.00 0.00 H new ATOM 0 HE3 LYS A 16 21.355 31.762 19.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 21.403 33.775 20.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 22.381 32.781 21.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.093 33.912 20.832 1.00 0.00 H new ATOM 212 N VAL A 17 20.100 29.292 20.578 1.00 0.00 N ATOM 213 CA VAL A 17 19.355 29.888 21.706 1.00 0.00 C ATOM 214 C VAL A 17 18.986 28.844 22.762 1.00 0.00 C ATOM 215 O VAL A 17 19.036 29.134 23.957 1.00 0.00 O ATOM 216 CB VAL A 17 18.118 30.632 21.177 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.249 31.206 22.295 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.573 31.813 20.313 1.00 0.00 C ATOM 0 H VAL A 17 19.604 29.353 19.689 1.00 0.00 H new ATOM 0 HA VAL A 17 20.003 30.608 22.206 1.00 0.00 H new ATOM 0 HB VAL A 17 17.533 29.904 20.615 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.391 31.720 21.862 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.901 30.397 22.937 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.834 31.911 22.885 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.700 32.345 19.935 1.00 0.00 H new ATOM 0 HG22 VAL A 17 19.179 32.491 20.914 1.00 0.00 H new ATOM 0 HG23 VAL A 17 19.164 31.444 19.475 1.00 0.00 H new ATOM 228 N SER A 18 18.691 27.613 22.341 1.00 0.00 N ATOM 229 CA SER A 18 18.504 26.460 23.222 1.00 0.00 C ATOM 230 C SER A 18 19.779 26.100 23.995 1.00 0.00 C ATOM 231 O SER A 18 19.739 25.897 25.208 1.00 0.00 O ATOM 232 CB SER A 18 18.047 25.281 22.362 1.00 0.00 C ATOM 233 OG SER A 18 19.092 24.895 21.488 1.00 0.00 O ATOM 0 H SER A 18 18.573 27.385 21.354 1.00 0.00 H new ATOM 0 HA SER A 18 17.754 26.707 23.973 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.764 24.443 22.998 1.00 0.00 H new ATOM 0 HB3 SER A 18 17.163 25.558 21.788 1.00 0.00 H new ATOM 0 HG SER A 18 18.732 24.318 20.782 1.00 0.00 H new ATOM 239 N GLN A 19 20.930 26.093 23.317 1.00 0.00 N ATOM 240 CA GLN A 19 22.230 25.815 23.911 1.00 0.00 C ATOM 241 C GLN A 19 22.637 26.924 24.892 1.00 0.00 C ATOM 242 O GLN A 19 23.035 26.603 26.010 1.00 0.00 O ATOM 243 CB GLN A 19 23.270 25.604 22.798 1.00 0.00 C ATOM 244 CG GLN A 19 22.851 24.510 21.796 1.00 0.00 C ATOM 245 CD GLN A 19 23.877 24.257 20.696 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.869 24.962 20.543 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.682 23.219 19.912 1.00 0.00 N ATOM 0 H GLN A 19 20.979 26.286 22.317 1.00 0.00 H new ATOM 0 HA GLN A 19 22.173 24.896 24.495 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.421 26.542 22.264 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.227 25.335 23.246 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.677 23.581 22.339 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.903 24.794 21.338 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.857 22.632 20.038 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.355 23.001 19.178 1.00 0.00 H new ATOM 256 N ASP A 20 22.445 28.211 24.566 1.00 0.00 N ATOM 257 CA ASP A 20 22.721 29.302 25.519 1.00 0.00 C ATOM 258 C ASP A 20 21.714 29.365 26.687 1.00 0.00 C ATOM 259 O ASP A 20 22.054 29.842 27.776 1.00 0.00 O ATOM 260 CB ASP A 20 22.986 30.655 24.820 1.00 0.00 C ATOM 261 CG ASP A 20 21.767 31.512 24.455 1.00 0.00 C ATOM 262 OD1 ASP A 20 20.943 31.840 25.343 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.676 31.974 23.298 1.00 0.00 O ATOM 0 H ASP A 20 22.102 28.523 23.657 1.00 0.00 H new ATOM 0 HA ASP A 20 23.666 29.053 26.002 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.633 31.248 25.467 1.00 0.00 H new ATOM 0 HB3 ASP A 20 23.545 30.458 23.905 1.00 0.00 H new ATOM 268 N TYR A 21 20.515 28.795 26.528 1.00 0.00 N ATOM 269 CA TYR A 21 19.595 28.549 27.645 1.00 0.00 C ATOM 270 C TYR A 21 20.136 27.460 28.584 1.00 0.00 C ATOM 271 O TYR A 21 20.007 27.577 29.802 1.00 0.00 O ATOM 272 CB TYR A 21 18.184 28.222 27.132 1.00 0.00 C ATOM 273 CG TYR A 21 17.113 28.564 28.148 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.727 29.908 28.289 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.546 27.577 28.982 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.815 30.281 29.292 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.649 27.951 29.999 1.00 0.00 C ATOM 278 CZ TYR A 21 15.288 29.307 30.164 1.00 0.00 C ATOM 279 OH TYR A 21 14.466 29.679 31.178 1.00 0.00 O ATOM 0 H TYR A 21 20.155 28.491 25.623 1.00 0.00 H new ATOM 0 HA TYR A 21 19.521 29.464 28.232 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.997 28.773 26.210 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.125 27.162 26.887 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.132 30.657 27.625 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.800 26.537 28.840 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.518 31.314 29.394 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.235 27.200 30.655 1.00 0.00 H new ATOM 0 HH TYR A 21 14.797 29.306 32.021 1.00 0.00 H new ATOM 289 N CYS A 22 20.863 26.469 28.062 1.00 0.00 N ATOM 290 CA CYS A 22 21.540 25.466 28.875 1.00 0.00 C ATOM 291 C CYS A 22 22.821 26.029 29.528 1.00 0.00 C ATOM 292 O CYS A 22 23.110 25.701 30.683 1.00 0.00 O ATOM 293 CB CYS A 22 21.759 24.238 27.989 1.00 0.00 C ATOM 294 SG CYS A 22 22.588 22.827 28.750 1.00 0.00 S ATOM 0 H CYS A 22 20.997 26.343 27.059 1.00 0.00 H new ATOM 0 HA CYS A 22 20.932 25.167 29.729 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.788 23.905 27.623 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.340 24.545 27.119 1.00 0.00 H new ATOM 299 N LEU A 23 23.534 26.954 28.868 1.00 0.00 N ATOM 300 CA LEU A 23 24.672 27.671 29.470 1.00 0.00 C ATOM 301 C LEU A 23 24.257 28.544 30.667 1.00 0.00 C ATOM 302 O LEU A 23 24.980 28.583 31.661 1.00 0.00 O ATOM 303 CB LEU A 23 25.396 28.557 28.436 1.00 0.00 C ATOM 304 CG LEU A 23 26.029 27.835 27.235 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.742 28.847 26.338 1.00 0.00 C ATOM 306 CD2 LEU A 23 27.040 26.769 27.649 1.00 0.00 C ATOM 0 H LEU A 23 23.340 27.227 27.904 1.00 0.00 H new ATOM 0 HA LEU A 23 25.350 26.895 29.826 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.684 29.290 28.057 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.180 29.112 28.952 1.00 0.00 H new ATOM 0 HG LEU A 23 25.213 27.342 26.706 1.00 0.00 H new ATOM 0 HD11 LEU A 23 27.188 28.329 25.489 1.00 0.00 H new ATOM 0 HD12 LEU A 23 26.024 29.583 25.977 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.523 29.351 26.907 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.453 26.294 26.759 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.845 27.233 28.219 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.545 26.018 28.265 1.00 0.00 H new ATOM 318 N LYS A 24 23.109 29.232 30.589 1.00 0.00 N ATOM 319 CA LYS A 24 22.635 30.141 31.652 1.00 0.00 C ATOM 320 C LYS A 24 21.720 29.487 32.693 1.00 0.00 C ATOM 321 O LYS A 24 21.842 29.793 33.874 1.00 0.00 O ATOM 322 CB LYS A 24 21.934 31.349 31.017 1.00 0.00 C ATOM 323 CG LYS A 24 22.906 32.294 30.294 1.00 0.00 C ATOM 324 CD LYS A 24 22.196 33.546 29.749 1.00 0.00 C ATOM 325 CE LYS A 24 21.750 33.450 28.284 1.00 0.00 C ATOM 326 NZ LYS A 24 20.801 32.343 28.037 1.00 0.00 N ATOM 0 H LYS A 24 22.480 29.176 29.788 1.00 0.00 H new ATOM 0 HA LYS A 24 23.523 30.450 32.203 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.184 30.996 30.309 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.405 31.904 31.792 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.696 32.596 30.981 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.384 31.762 29.472 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.321 33.748 30.367 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.865 34.400 29.855 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.285 34.391 27.990 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.628 33.316 27.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.498 32.361 27.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.266 31.435 28.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.971 32.453 28.654 1.00 0.00 H new ATOM 340 N ASN A 25 20.816 28.604 32.269 1.00 0.00 N ATOM 341 CA ASN A 25 19.665 28.132 33.056 1.00 0.00 C ATOM 342 C ASN A 25 19.560 26.585 33.129 1.00 0.00 C ATOM 343 O ASN A 25 18.619 26.056 33.719 1.00 0.00 O ATOM 344 CB ASN A 25 18.412 28.808 32.450 1.00 0.00 C ATOM 345 CG ASN A 25 17.199 28.837 33.366 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.204 28.160 33.150 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.209 29.636 34.406 1.00 0.00 N ATOM 0 H ASN A 25 20.861 28.182 31.342 1.00 0.00 H new ATOM 0 HA ASN A 25 19.779 28.416 34.102 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.666 29.831 32.174 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.144 28.287 31.531 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.395 29.685 35.019 1.00 0.00 H new ATOM 0 HD22 ASN A 25 18.030 30.208 34.602 1.00 0.00 H new ATOM 354 N CYS A 26 20.529 25.851 32.560 1.00 0.00 N ATOM 355 CA CYS A 26 20.674 24.382 32.608 1.00 0.00 C ATOM 356 C CYS A 26 19.552 23.539 31.939 1.00 0.00 C ATOM 357 O CYS A 26 19.541 22.311 32.075 1.00 0.00 O ATOM 358 CB CYS A 26 21.008 23.957 34.050 1.00 0.00 C ATOM 359 SG CYS A 26 21.875 22.373 34.260 1.00 0.00 S ATOM 0 H CYS A 26 21.277 26.289 32.022 1.00 0.00 H new ATOM 0 HA CYS A 26 21.509 24.138 31.952 1.00 0.00 H new ATOM 0 HB2 CYS A 26 21.617 24.740 34.502 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.077 23.912 34.615 1.00 0.00 H new ATOM 0 HG CYS A 26 22.086 22.158 35.525 1.00 0.00 H new ATOM 364 N ARG A 27 18.640 24.157 31.169 1.00 0.00 N ATOM 365 CA ARG A 27 17.593 23.489 30.359 1.00 0.00 C ATOM 366 C ARG A 27 17.761 23.794 28.867 1.00 0.00 C ATOM 367 O ARG A 27 18.487 24.719 28.518 1.00 0.00 O ATOM 368 CB ARG A 27 16.169 23.904 30.791 1.00 0.00 C ATOM 369 CG ARG A 27 15.953 24.225 32.278 1.00 0.00 C ATOM 370 CD ARG A 27 14.465 24.194 32.657 1.00 0.00 C ATOM 371 NE ARG A 27 13.588 24.945 31.733 1.00 0.00 N ATOM 372 CZ ARG A 27 12.931 26.068 31.953 1.00 0.00 C ATOM 373 NH1 ARG A 27 13.068 26.770 33.038 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.102 26.533 31.069 1.00 0.00 N ATOM 0 H ARG A 27 18.606 25.173 31.087 1.00 0.00 H new ATOM 0 HA ARG A 27 17.716 22.420 30.531 1.00 0.00 H new ATOM 0 HB2 ARG A 27 15.882 24.781 30.211 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.485 23.101 30.516 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.499 23.505 32.888 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.365 25.209 32.501 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.132 23.157 32.693 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.349 24.601 33.661 1.00 0.00 H new ATOM 0 HE ARG A 27 13.476 24.542 30.803 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.708 26.459 33.769 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.536 27.632 33.158 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.953 26.029 30.195 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.599 27.402 31.249 1.00 0.00 H new ATOM 388 N CYS A 28 17.024 23.103 28.003 1.00 0.00 N ATOM 389 CA CYS A 28 16.740 23.615 26.657 1.00 0.00 C ATOM 390 C CYS A 28 15.598 24.659 26.721 1.00 0.00 C ATOM 391 O CYS A 28 14.874 24.744 27.717 1.00 0.00 O ATOM 392 CB CYS A 28 16.458 22.446 25.703 1.00 0.00 C ATOM 393 SG CYS A 28 17.710 21.126 25.663 1.00 0.00 S ATOM 0 H CYS A 28 16.612 22.192 28.204 1.00 0.00 H new ATOM 0 HA CYS A 28 17.609 24.136 26.255 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.501 22.003 25.977 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.348 22.845 24.695 1.00 0.00 H new ATOM 398 N ILE A 29 15.437 25.491 25.685 1.00 0.00 N ATOM 399 CA ILE A 29 14.475 26.611 25.689 1.00 0.00 C ATOM 400 C ILE A 29 13.035 26.170 25.361 1.00 0.00 C ATOM 401 O ILE A 29 12.496 26.333 24.259 1.00 0.00 O ATOM 402 CB ILE A 29 15.000 27.849 24.930 1.00 0.00 C ATOM 403 CG1 ILE A 29 14.139 29.067 25.331 1.00 0.00 C ATOM 404 CG2 ILE A 29 15.097 27.688 23.404 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.688 30.409 24.852 1.00 0.00 C ATOM 0 H ILE A 29 15.968 25.411 24.818 1.00 0.00 H new ATOM 0 HA ILE A 29 14.392 26.964 26.717 1.00 0.00 H new ATOM 0 HB ILE A 29 16.038 27.996 25.230 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.134 28.935 24.930 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.048 29.091 26.417 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.475 28.611 22.964 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.775 26.868 23.167 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.109 27.471 22.998 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.024 31.210 25.176 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.680 30.568 25.274 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.752 30.408 23.764 1.00 0.00 H new