USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0.421 K(o=0.42,f=-6.7!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.273 19.620 18.147 1.00 0.00 N ATOM 62 CA ASN A 6 30.494 19.558 16.911 1.00 0.00 C ATOM 63 C ASN A 6 29.123 20.190 17.143 1.00 0.00 C ATOM 64 O ASN A 6 28.724 20.454 18.276 1.00 0.00 O ATOM 65 CB ASN A 6 30.366 18.089 16.467 1.00 0.00 C ATOM 66 CG ASN A 6 29.903 17.928 15.033 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.755 17.597 14.779 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.760 18.183 14.073 1.00 0.00 N ATOM 0 HA ASN A 6 30.995 20.114 16.119 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.331 17.597 16.586 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.664 17.578 17.126 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.471 18.106 13.098 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.715 18.458 14.302 1.00 0.00 H new ATOM 75 N LEU A 7 28.393 20.429 16.061 1.00 0.00 N ATOM 76 CA LEU A 7 27.126 21.123 16.087 1.00 0.00 C ATOM 77 C LEU A 7 26.026 20.341 15.400 1.00 0.00 C ATOM 78 O LEU A 7 24.926 20.339 15.924 1.00 0.00 O ATOM 79 CB LEU A 7 27.381 22.488 15.471 1.00 0.00 C ATOM 80 CG LEU A 7 26.283 23.445 15.862 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.859 24.856 15.928 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.161 23.513 14.820 1.00 0.00 C ATOM 0 H LEU A 7 28.677 20.137 15.126 1.00 0.00 H new ATOM 0 HA LEU A 7 26.756 21.237 17.106 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.345 22.872 15.805 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.430 22.403 14.385 1.00 0.00 H new ATOM 0 HG LEU A 7 25.886 23.090 16.813 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.073 25.557 16.210 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.658 24.889 16.669 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.258 25.132 14.952 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.398 24.217 15.153 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.570 23.846 13.866 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.716 22.525 14.699 1.00 0.00 H new ATOM 94 N ARG A 8 26.311 19.568 14.353 1.00 0.00 N ATOM 95 CA ARG A 8 25.381 18.516 13.899 1.00 0.00 C ATOM 96 C ARG A 8 25.079 17.537 15.044 1.00 0.00 C ATOM 97 O ARG A 8 23.913 17.294 15.336 1.00 0.00 O ATOM 98 CB ARG A 8 25.922 17.821 12.631 1.00 0.00 C ATOM 99 CG ARG A 8 25.126 16.578 12.182 1.00 0.00 C ATOM 100 CD ARG A 8 23.651 16.864 11.863 1.00 0.00 C ATOM 101 NE ARG A 8 22.882 15.616 11.693 1.00 0.00 N ATOM 102 CZ ARG A 8 21.570 15.477 11.773 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.749 16.479 11.882 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.023 14.299 11.758 1.00 0.00 N ATOM 0 H ARG A 8 27.167 19.643 13.803 1.00 0.00 H new ATOM 0 HA ARG A 8 24.431 18.970 13.618 1.00 0.00 H new ATOM 0 HB2 ARG A 8 25.931 18.543 11.814 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.957 17.527 12.809 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.603 16.153 11.299 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.178 15.823 12.966 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.212 17.456 12.666 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.584 17.461 10.953 1.00 0.00 H new ATOM 0 HE ARG A 8 23.419 14.772 11.493 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.109 17.433 11.910 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.745 16.311 11.940 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.607 13.466 11.684 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.009 14.207 11.820 1.00 0.00 H new ATOM 118 N ALA A 9 26.111 17.064 15.751 1.00 0.00 N ATOM 119 CA ALA A 9 26.039 16.193 16.923 1.00 0.00 C ATOM 120 C ALA A 9 25.409 16.876 18.150 1.00 0.00 C ATOM 121 O ALA A 9 24.845 16.196 19.012 1.00 0.00 O ATOM 122 CB ALA A 9 27.458 15.706 17.242 1.00 0.00 C ATOM 0 H ALA A 9 27.074 17.294 15.504 1.00 0.00 H new ATOM 0 HA ALA A 9 25.383 15.355 16.687 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.431 15.053 18.114 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.854 15.155 16.389 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.099 16.563 17.450 1.00 0.00 H new ATOM 128 N CYS A 10 25.483 18.211 18.214 1.00 0.00 N ATOM 129 CA CYS A 10 24.820 19.017 19.235 1.00 0.00 C ATOM 130 C CYS A 10 23.334 19.179 18.921 1.00 0.00 C ATOM 131 O CYS A 10 22.488 18.883 19.754 1.00 0.00 O ATOM 132 CB CYS A 10 25.493 20.388 19.321 1.00 0.00 C ATOM 133 SG CYS A 10 25.091 21.334 20.811 1.00 0.00 S ATOM 0 H CYS A 10 26.015 18.767 17.544 1.00 0.00 H new ATOM 0 HA CYS A 10 24.909 18.508 20.195 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.573 20.251 19.274 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.208 20.973 18.447 1.00 0.00 H new ATOM 138 N GLU A 11 22.996 19.575 17.694 1.00 0.00 N ATOM 139 CA GLU A 11 21.626 19.719 17.210 1.00 0.00 C ATOM 140 C GLU A 11 20.798 18.445 17.440 1.00 0.00 C ATOM 141 O GLU A 11 19.720 18.509 18.031 1.00 0.00 O ATOM 142 CB GLU A 11 21.649 20.094 15.721 1.00 0.00 C ATOM 143 CG GLU A 11 22.014 21.573 15.522 1.00 0.00 C ATOM 144 CD GLU A 11 20.768 22.458 15.452 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.920 22.377 16.371 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.604 23.197 14.452 1.00 0.00 O ATOM 0 H GLU A 11 23.692 19.812 16.987 1.00 0.00 H new ATOM 0 HA GLU A 11 21.144 20.514 17.778 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.370 19.466 15.197 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.673 19.896 15.279 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.650 21.905 16.343 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.592 21.685 14.605 1.00 0.00 H new ATOM 153 N LEU A 12 21.347 17.274 17.093 1.00 0.00 N ATOM 154 CA LEU A 12 20.694 15.973 17.291 1.00 0.00 C ATOM 155 C LEU A 12 20.641 15.526 18.767 1.00 0.00 C ATOM 156 O LEU A 12 19.834 14.664 19.125 1.00 0.00 O ATOM 157 CB LEU A 12 21.311 14.941 16.319 1.00 0.00 C ATOM 158 CG LEU A 12 22.809 14.596 16.502 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.034 13.519 17.566 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.379 14.055 15.188 1.00 0.00 C ATOM 0 H LEU A 12 22.268 17.202 16.662 1.00 0.00 H new ATOM 0 HA LEU A 12 19.638 16.066 17.039 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.740 14.016 16.403 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.172 15.311 15.303 1.00 0.00 H new ATOM 0 HG LEU A 12 23.304 15.516 16.812 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.101 13.313 17.656 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.650 13.868 18.524 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.512 12.607 17.277 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.434 13.813 15.321 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.835 13.156 14.898 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.275 14.810 14.408 1.00 0.00 H new ATOM 172 N SER A 13 21.447 16.142 19.638 1.00 0.00 N ATOM 173 CA SER A 13 21.407 15.989 21.102 1.00 0.00 C ATOM 174 C SER A 13 20.402 16.955 21.763 1.00 0.00 C ATOM 175 O SER A 13 19.748 16.624 22.754 1.00 0.00 O ATOM 176 CB SER A 13 22.833 16.198 21.637 1.00 0.00 C ATOM 177 OG SER A 13 22.951 15.938 23.020 1.00 0.00 O ATOM 0 H SER A 13 22.176 16.788 19.333 1.00 0.00 H new ATOM 0 HA SER A 13 21.056 14.988 21.354 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.518 15.548 21.092 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.142 17.224 21.439 1.00 0.00 H new ATOM 0 HG SER A 13 23.878 16.086 23.303 1.00 0.00 H new ATOM 183 N CYS A 14 20.208 18.141 21.182 1.00 0.00 N ATOM 184 CA CYS A 14 19.320 19.191 21.683 1.00 0.00 C ATOM 185 C CYS A 14 17.872 19.059 21.186 1.00 0.00 C ATOM 186 O CYS A 14 16.954 19.446 21.912 1.00 0.00 O ATOM 187 CB CYS A 14 19.927 20.550 21.322 1.00 0.00 C ATOM 188 SG CYS A 14 21.532 20.882 22.099 1.00 0.00 S ATOM 0 H CYS A 14 20.682 18.406 20.319 1.00 0.00 H new ATOM 0 HA CYS A 14 19.247 19.090 22.766 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.042 20.607 20.240 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.228 21.335 21.610 1.00 0.00 H new ATOM 193 N ARG A 15 17.635 18.417 20.028 1.00 0.00 N ATOM 194 CA ARG A 15 16.294 18.079 19.508 1.00 0.00 C ATOM 195 C ARG A 15 15.471 17.278 20.525 1.00 0.00 C ATOM 196 O ARG A 15 14.246 17.388 20.594 1.00 0.00 O ATOM 197 CB ARG A 15 16.455 17.274 18.197 1.00 0.00 C ATOM 198 CG ARG A 15 15.310 17.500 17.191 1.00 0.00 C ATOM 199 CD ARG A 15 15.680 18.517 16.098 1.00 0.00 C ATOM 200 NE ARG A 15 16.057 19.822 16.666 1.00 0.00 N ATOM 201 CZ ARG A 15 17.114 20.555 16.371 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.894 20.356 15.351 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.445 21.548 17.125 1.00 0.00 N ATOM 0 H ARG A 15 18.388 18.111 19.412 1.00 0.00 H new ATOM 0 HA ARG A 15 15.753 19.006 19.317 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.400 17.546 17.727 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.513 16.212 18.437 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.047 16.550 16.725 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.426 17.850 17.724 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.507 18.127 15.504 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.835 18.646 15.421 1.00 0.00 H new ATOM 0 HE ARG A 15 15.427 20.205 17.371 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.707 19.586 14.709 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.693 20.970 15.193 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.889 21.768 17.951 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.262 22.113 16.895 1.00 0.00 H new ATOM 217 N SER A 16 16.172 16.535 21.379 1.00 0.00 N ATOM 218 CA SER A 16 15.602 15.733 22.458 1.00 0.00 C ATOM 219 C SER A 16 14.931 16.553 23.573 1.00 0.00 C ATOM 220 O SER A 16 14.028 16.037 24.230 1.00 0.00 O ATOM 221 CB SER A 16 16.694 14.858 23.071 1.00 0.00 C ATOM 222 OG SER A 16 17.276 14.016 22.089 1.00 0.00 O ATOM 0 H SER A 16 17.189 16.473 21.336 1.00 0.00 H new ATOM 0 HA SER A 16 14.814 15.133 22.002 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.463 15.488 23.518 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.273 14.252 23.873 1.00 0.00 H new ATOM 0 HG SER A 16 17.974 13.466 22.502 1.00 0.00 H new ATOM 228 N LEU A 17 15.320 17.821 23.780 1.00 0.00 N ATOM 229 CA LEU A 17 14.655 18.758 24.689 1.00 0.00 C ATOM 230 C LEU A 17 13.541 19.548 23.981 1.00 0.00 C ATOM 231 O LEU A 17 12.790 20.279 24.630 1.00 0.00 O ATOM 232 CB LEU A 17 15.718 19.760 25.157 1.00 0.00 C ATOM 233 CG LEU A 17 16.842 19.249 26.059 1.00 0.00 C ATOM 234 CD1 LEU A 17 18.079 20.134 26.200 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.296 19.060 27.466 1.00 0.00 C ATOM 0 H LEU A 17 16.126 18.230 23.307 1.00 0.00 H new ATOM 0 HA LEU A 17 14.207 18.199 25.511 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.176 20.199 24.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.207 20.566 25.684 1.00 0.00 H new ATOM 0 HG LEU A 17 17.171 18.335 25.564 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.796 19.654 26.866 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.535 20.281 25.221 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.790 21.100 26.614 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.090 18.696 28.118 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.925 20.013 27.843 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.482 18.336 27.446 1.00 0.00 H new ATOM 247 N GLY A 18 13.512 19.517 22.646 1.00 0.00 N ATOM 248 CA GLY A 18 12.973 20.613 21.848 1.00 0.00 C ATOM 249 C GLY A 18 13.846 21.874 21.920 1.00 0.00 C ATOM 250 O GLY A 18 13.306 22.968 22.053 1.00 0.00 O ATOM 0 H GLY A 18 13.861 18.734 22.093 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.886 20.294 20.809 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.967 20.851 22.194 1.00 0.00 H new ATOM 254 N LEU A 19 15.182 21.757 21.957 1.00 0.00 N ATOM 255 CA LEU A 19 16.103 22.904 21.911 1.00 0.00 C ATOM 256 C LEU A 19 16.825 22.999 20.561 1.00 0.00 C ATOM 257 O LEU A 19 16.804 22.081 19.743 1.00 0.00 O ATOM 258 CB LEU A 19 17.142 22.828 23.038 1.00 0.00 C ATOM 259 CG LEU A 19 16.689 22.867 24.502 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.347 23.892 25.424 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.179 23.054 24.738 1.00 0.00 C ATOM 0 H LEU A 19 15.658 20.857 22.020 1.00 0.00 H new ATOM 0 HA LEU A 19 15.494 23.798 22.045 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.706 21.906 22.898 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.839 23.653 22.892 1.00 0.00 H new ATOM 0 HG LEU A 19 17.022 21.862 24.762 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.927 23.802 26.426 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.421 23.710 25.463 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.163 24.896 25.042 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.977 23.066 25.809 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.856 23.997 24.297 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.634 22.231 24.275 1.00 0.00 H new ATOM 273 N LEU A 20 17.542 24.103 20.396 1.00 0.00 N ATOM 274 CA LEU A 20 18.448 24.406 19.281 1.00 0.00 C ATOM 275 C LEU A 20 19.894 24.131 19.719 1.00 0.00 C ATOM 276 O LEU A 20 20.291 24.604 20.781 1.00 0.00 O ATOM 277 CB LEU A 20 18.254 25.883 18.891 1.00 0.00 C ATOM 278 CG LEU A 20 18.949 26.309 17.586 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.202 25.771 16.368 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.971 27.834 17.485 1.00 0.00 C ATOM 0 H LEU A 20 17.509 24.862 21.076 1.00 0.00 H new ATOM 0 HA LEU A 20 18.231 23.779 18.416 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.186 26.081 18.797 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.624 26.509 19.703 1.00 0.00 H new ATOM 0 HG LEU A 20 19.962 25.906 17.603 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.714 26.086 15.459 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.174 24.682 16.410 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.184 26.160 16.365 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.464 28.130 16.559 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.949 28.214 17.489 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.515 28.247 18.334 1.00 0.00 H new ATOM 292 N GLY A 21 20.674 23.381 18.939 1.00 0.00 N ATOM 293 CA GLY A 21 22.063 23.054 19.270 1.00 0.00 C ATOM 294 C GLY A 21 23.062 24.070 18.717 1.00 0.00 C ATOM 295 O GLY A 21 23.052 24.350 17.518 1.00 0.00 O ATOM 0 H GLY A 21 20.359 22.981 18.055 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.170 23.000 20.353 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.302 22.066 18.876 1.00 0.00 H new ATOM 299 N LYS A 22 23.936 24.582 19.587 1.00 0.00 N ATOM 300 CA LYS A 22 25.074 25.474 19.294 1.00 0.00 C ATOM 301 C LYS A 22 26.334 25.036 20.040 1.00 0.00 C ATOM 302 O LYS A 22 26.242 24.488 21.133 1.00 0.00 O ATOM 303 CB LYS A 22 24.748 26.920 19.719 1.00 0.00 C ATOM 304 CG LYS A 22 23.576 27.581 18.989 1.00 0.00 C ATOM 305 CD LYS A 22 23.762 27.651 17.471 1.00 0.00 C ATOM 306 CE LYS A 22 22.571 28.373 16.832 1.00 0.00 C ATOM 307 NZ LYS A 22 22.580 28.232 15.360 1.00 0.00 N ATOM 0 H LYS A 22 23.868 24.374 20.583 1.00 0.00 H new ATOM 0 HA LYS A 22 25.251 25.422 18.220 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.535 26.925 20.788 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.637 27.532 19.568 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.663 27.028 19.210 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.440 28.590 19.377 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.687 28.176 17.233 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.852 26.645 17.060 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.641 27.968 17.232 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.599 29.430 17.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.761 28.732 14.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.457 28.640 14.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.528 27.224 15.107 1.00 0.00 H new ATOM 321 N CYS A 23 27.512 25.348 19.501 1.00 0.00 N ATOM 322 CA CYS A 23 28.765 25.294 20.283 1.00 0.00 C ATOM 323 C CYS A 23 29.183 26.654 20.892 1.00 0.00 C ATOM 324 O CYS A 23 29.338 27.648 20.174 1.00 0.00 O ATOM 325 CB CYS A 23 29.904 24.650 19.482 1.00 0.00 C ATOM 326 SG CYS A 23 31.455 24.569 20.431 1.00 0.00 S ATOM 0 H CYS A 23 27.634 25.640 18.531 1.00 0.00 H new ATOM 0 HA CYS A 23 28.551 24.651 21.137 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.611 23.644 19.182 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.069 25.219 18.567 1.00 0.00 H new ATOM 0 HG CYS A 23 32.380 24.014 19.705 1.00 0.00 H new ATOM 331 N ILE A 24 29.445 26.693 22.205 1.00 0.00 N ATOM 332 CA ILE A 24 30.007 27.840 22.950 1.00 0.00 C ATOM 333 C ILE A 24 31.130 27.352 23.883 1.00 0.00 C ATOM 334 O ILE A 24 30.934 26.427 24.671 1.00 0.00 O ATOM 335 CB ILE A 24 28.916 28.627 23.726 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.878 29.296 22.788 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.557 29.740 24.578 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.637 28.443 22.502 1.00 0.00 C ATOM 0 H ILE A 24 29.265 25.892 22.810 1.00 0.00 H new ATOM 0 HA ILE A 24 30.429 28.541 22.230 1.00 0.00 H new ATOM 0 HB ILE A 24 28.407 27.894 24.352 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.560 30.239 23.232 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.364 29.537 21.842 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.778 30.281 25.115 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.250 29.297 25.293 1.00 0.00 H new ATOM 0 HG23 ILE A 24 30.097 30.430 23.929 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.966 28.988 21.839 1.00 0.00 H new ATOM 0 HD12 ILE A 24 26.939 27.510 22.026 1.00 0.00 H new ATOM 0 HD13 ILE A 24 26.123 28.223 23.438 1.00 0.00 H new ATOM 350 N GLY A 25 32.305 27.993 23.830 1.00 0.00 N ATOM 351 CA GLY A 25 33.454 27.676 24.693 1.00 0.00 C ATOM 352 C GLY A 25 33.964 26.234 24.555 1.00 0.00 C ATOM 353 O GLY A 25 34.125 25.539 25.558 1.00 0.00 O ATOM 0 H GLY A 25 32.488 28.756 23.179 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.269 28.362 24.461 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.174 27.853 25.732 1.00 0.00 H new ATOM 357 N GLU A 26 34.146 25.760 23.320 1.00 0.00 N ATOM 358 CA GLU A 26 34.455 24.357 22.974 1.00 0.00 C ATOM 359 C GLU A 26 33.439 23.305 23.494 1.00 0.00 C ATOM 360 O GLU A 26 33.749 22.113 23.515 1.00 0.00 O ATOM 361 CB GLU A 26 35.930 24.009 23.315 1.00 0.00 C ATOM 362 CG GLU A 26 36.945 24.712 22.400 1.00 0.00 C ATOM 363 CD GLU A 26 38.402 24.307 22.691 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.726 23.099 22.778 1.00 0.00 O ATOM 365 OE2 GLU A 26 39.265 25.216 22.793 1.00 0.00 O ATOM 0 H GLU A 26 34.081 26.360 22.498 1.00 0.00 H new ATOM 0 HA GLU A 26 34.337 24.292 21.892 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.132 24.285 24.350 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.069 22.930 23.240 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.710 24.480 21.361 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.844 25.791 22.516 1.00 0.00 H new ATOM 372 N GLU A 27 32.215 23.692 23.887 1.00 0.00 N ATOM 373 CA GLU A 27 31.177 22.790 24.407 1.00 0.00 C ATOM 374 C GLU A 27 29.805 22.968 23.738 1.00 0.00 C ATOM 375 O GLU A 27 29.407 24.073 23.367 1.00 0.00 O ATOM 376 CB GLU A 27 31.053 22.950 25.930 1.00 0.00 C ATOM 377 CG GLU A 27 32.261 22.324 26.637 1.00 0.00 C ATOM 378 CD GLU A 27 32.221 22.423 28.160 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.156 22.191 28.784 1.00 0.00 O ATOM 380 OE2 GLU A 27 33.302 22.655 28.751 1.00 0.00 O ATOM 0 H GLU A 27 31.913 24.666 23.851 1.00 0.00 H new ATOM 0 HA GLU A 27 31.501 21.779 24.162 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.982 24.007 26.186 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.135 22.476 26.278 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.327 21.273 26.355 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.169 22.809 26.277 1.00 0.00 H new ATOM 387 N CYS A 28 29.058 21.869 23.615 1.00 0.00 N ATOM 388 CA CYS A 28 27.696 21.856 23.076 1.00 0.00 C ATOM 389 C CYS A 28 26.677 22.402 24.092 1.00 0.00 C ATOM 390 O CYS A 28 26.615 21.934 25.233 1.00 0.00 O ATOM 391 CB CYS A 28 27.352 20.421 22.650 1.00 0.00 C ATOM 392 SG CYS A 28 25.593 20.094 22.346 1.00 0.00 S ATOM 0 H CYS A 28 29.389 20.945 23.893 1.00 0.00 H new ATOM 0 HA CYS A 28 27.645 22.515 22.209 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.909 20.187 21.743 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.702 19.738 23.424 1.00 0.00 H new ATOM 397 N LYS A 29 25.831 23.343 23.659 1.00 0.00 N ATOM 398 CA LYS A 29 24.737 23.971 24.410 1.00 0.00 C ATOM 399 C LYS A 29 23.408 23.812 23.665 1.00 0.00 C ATOM 400 O LYS A 29 23.373 23.913 22.438 1.00 0.00 O ATOM 401 CB LYS A 29 25.032 25.471 24.587 1.00 0.00 C ATOM 402 CG LYS A 29 26.386 25.841 25.214 1.00 0.00 C ATOM 403 CD LYS A 29 26.630 25.234 26.599 1.00 0.00 C ATOM 404 CE LYS A 29 27.903 25.861 27.175 1.00 0.00 C ATOM 405 NZ LYS A 29 28.235 25.323 28.513 1.00 0.00 N ATOM 0 H LYS A 29 25.896 23.711 22.710 1.00 0.00 H new ATOM 0 HA LYS A 29 24.661 23.483 25.382 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.969 25.948 23.609 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.243 25.902 25.203 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.183 25.518 24.544 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.453 26.926 25.290 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.781 25.427 27.254 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.738 24.152 26.527 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.735 25.679 26.495 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.776 26.942 27.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.103 25.776 28.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.453 25.519 29.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 28.383 24.296 28.447 1.00 0.00 H new ATOM 419 N CYS A 30 22.306 23.645 24.393 1.00 0.00 N ATOM 420 CA CYS A 30 20.962 23.643 23.881 1.00 0.00 C ATOM 421 C CYS A 30 20.318 24.964 24.316 1.00 0.00 C ATOM 422 O CYS A 30 20.344 25.295 25.504 1.00 0.00 O ATOM 423 CB CYS A 30 20.313 22.378 24.432 1.00 0.00 C ATOM 424 SG CYS A 30 21.170 20.813 24.101 1.00 0.00 S ATOM 0 H CYS A 30 22.341 23.502 25.402 1.00 0.00 H new ATOM 0 HA CYS A 30 20.866 23.606 22.796 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.213 22.489 25.512 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.305 22.307 24.024 1.00 0.00 H new ATOM 429 N VAL A 31 19.742 25.725 23.384 1.00 0.00 N ATOM 430 CA VAL A 31 18.975 26.945 23.694 1.00 0.00 C ATOM 431 C VAL A 31 17.499 26.795 23.300 1.00 0.00 C ATOM 432 O VAL A 31 17.197 26.108 22.323 1.00 0.00 O ATOM 433 CB VAL A 31 19.576 28.223 23.099 1.00 0.00 C ATOM 434 CG1 VAL A 31 21.006 28.466 23.600 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.575 28.190 21.572 1.00 0.00 C ATOM 0 H VAL A 31 19.791 25.516 22.387 1.00 0.00 H new ATOM 0 HA VAL A 31 19.037 27.061 24.776 1.00 0.00 H new ATOM 0 HB VAL A 31 18.942 29.043 23.434 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.397 29.381 23.155 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.999 28.564 24.686 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.639 27.625 23.315 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.009 29.113 21.188 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.164 27.341 21.226 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.551 28.092 21.211 1.00 0.00 H new ATOM 445 N PRO A 32 16.551 27.335 24.081 1.00 0.00 N ATOM 446 CA PRO A 32 15.180 26.851 24.041 1.00 0.00 C ATOM 447 C PRO A 32 14.389 27.266 22.806 1.00 0.00 C ATOM 448 O PRO A 32 14.220 28.463 22.543 1.00 0.00 O ATOM 449 CB PRO A 32 14.518 27.268 25.357 1.00 0.00 C ATOM 450 CG PRO A 32 15.427 28.371 25.891 1.00 0.00 C ATOM 451 CD PRO A 32 16.795 27.957 25.363 1.00 0.00 C ATOM 0 HA PRO A 32 15.191 25.765 23.946 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.502 27.630 25.196 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.452 26.432 26.054 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.131 29.354 25.524 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.410 28.419 26.980 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.452 28.821 25.260 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.285 27.264 26.047 1.00 0.00 H new ATOM 459 N TYR A 33 13.814 26.270 22.116 1.00 0.00 N ATOM 460 CA TYR A 33 12.652 26.551 21.235 1.00 0.00 C ATOM 461 C TYR A 33 11.483 27.143 22.042 1.00 0.00 C ATOM 462 O TYR A 33 11.375 26.906 23.270 1.00 0.00 O ATOM 463 CB TYR A 33 12.113 25.332 20.462 1.00 0.00 C ATOM 464 CG TYR A 33 12.909 24.702 19.327 1.00 0.00 C ATOM 465 CD1 TYR A 33 14.254 25.024 19.045 1.00 0.00 C ATOM 466 CD2 TYR A 33 12.221 23.795 18.493 1.00 0.00 C ATOM 467 CE1 TYR A 33 14.885 24.448 17.920 1.00 0.00 C ATOM 468 CE2 TYR A 33 12.847 23.229 17.368 1.00 0.00 C ATOM 469 CZ TYR A 33 14.184 23.564 17.073 1.00 0.00 C ATOM 470 OH TYR A 33 14.806 23.025 15.990 1.00 0.00 O ATOM 471 OXT TYR A 33 10.638 27.822 21.424 1.00 0.00 O ATOM 0 H TYR A 33 14.114 25.295 22.141 1.00 0.00 H new ATOM 0 HA TYR A 33 13.041 27.259 20.503 1.00 0.00 H new ATOM 0 HB2 TYR A 33 11.928 24.547 21.195 1.00 0.00 H new ATOM 0 HB3 TYR A 33 11.145 25.619 20.051 1.00 0.00 H new ATOM 0 HD1 TYR A 33 14.796 25.705 19.684 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.199 23.532 18.722 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.916 24.687 17.706 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.307 22.542 16.734 1.00 0.00 H new ATOM 0 HH TYR A 33 14.183 22.437 15.514 1.00 0.00 H new