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= 0.316 K(o=0.32,f=-7.7!) USER MOD Single : A 13 SER OG : rot 67:sc= 1.29 USER MOD Single : A 16 SER OG : rot 65:sc= 1.23 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 20.966 17.111 27.401 1.00 0.00 N ATOM 62 CA ASN A 6 19.515 17.200 27.221 1.00 0.00 C ATOM 63 C ASN A 6 19.212 17.754 25.824 1.00 0.00 C ATOM 64 O ASN A 6 19.499 18.916 25.528 1.00 0.00 O ATOM 65 CB ASN A 6 18.903 18.063 28.334 1.00 0.00 C ATOM 66 CG ASN A 6 17.389 18.084 28.256 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.801 18.987 27.685 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.718 17.091 28.791 1.00 0.00 N ATOM 0 HA ASN A 6 19.063 16.211 27.294 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.212 17.678 29.306 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.286 19.081 28.258 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.700 17.072 28.730 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.215 16.338 29.267 1.00 0.00 H new ATOM 75 N LEU A 7 18.612 16.935 24.962 1.00 0.00 N ATOM 76 CA LEU A 7 18.366 17.297 23.567 1.00 0.00 C ATOM 77 C LEU A 7 17.337 18.416 23.443 1.00 0.00 C ATOM 78 O LEU A 7 17.502 19.270 22.581 1.00 0.00 O ATOM 79 CB LEU A 7 17.963 16.036 22.784 1.00 0.00 C ATOM 80 CG LEU A 7 17.825 16.273 21.268 1.00 0.00 C ATOM 81 CD1 LEU A 7 19.114 16.795 20.627 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.470 14.960 20.581 1.00 0.00 C ATOM 0 H LEU A 7 18.283 16.002 25.211 1.00 0.00 H new ATOM 0 HA LEU A 7 19.283 17.695 23.133 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.707 15.258 22.956 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.016 15.663 23.173 1.00 0.00 H new ATOM 0 HG LEU A 7 17.046 17.025 21.140 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.955 16.943 19.559 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.391 17.743 21.087 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.915 16.071 20.778 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.372 15.126 19.508 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.257 14.229 20.765 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.527 14.585 20.978 1.00 0.00 H new ATOM 94 N ALA A 8 16.349 18.499 24.337 1.00 0.00 N ATOM 95 CA ALA A 8 15.413 19.622 24.340 1.00 0.00 C ATOM 96 C ALA A 8 16.126 20.965 24.607 1.00 0.00 C ATOM 97 O ALA A 8 15.890 21.934 23.877 1.00 0.00 O ATOM 98 CB ALA A 8 14.290 19.342 25.341 1.00 0.00 C ATOM 0 H ALA A 8 16.178 17.805 25.064 1.00 0.00 H new ATOM 0 HA ALA A 8 14.971 19.720 23.349 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.590 20.178 25.346 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.765 18.431 25.054 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.714 19.218 26.338 1.00 0.00 H new ATOM 104 N ARG A 9 17.056 21.012 25.575 1.00 0.00 N ATOM 105 CA ARG A 9 17.859 22.182 25.920 1.00 0.00 C ATOM 106 C ARG A 9 18.907 22.519 24.853 1.00 0.00 C ATOM 107 O ARG A 9 19.163 23.691 24.585 1.00 0.00 O ATOM 108 CB ARG A 9 18.522 21.855 27.267 1.00 0.00 C ATOM 109 CG ARG A 9 18.825 23.124 28.052 1.00 0.00 C ATOM 110 CD ARG A 9 19.685 22.856 29.300 1.00 0.00 C ATOM 111 NE ARG A 9 21.009 22.303 28.954 1.00 0.00 N ATOM 112 CZ ARG A 9 21.980 22.926 28.314 1.00 0.00 C ATOM 113 NH1 ARG A 9 21.971 24.208 28.092 1.00 0.00 N ATOM 114 NH2 ARG A 9 22.981 22.248 27.851 1.00 0.00 N ATOM 0 H ARG A 9 17.272 20.202 26.157 1.00 0.00 H new ATOM 0 HA ARG A 9 17.228 23.069 25.982 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.866 21.210 27.852 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.445 21.300 27.096 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.341 23.833 27.405 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.888 23.592 28.354 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.815 23.784 29.857 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.163 22.161 29.957 1.00 0.00 H new ATOM 0 HE ARG A 9 21.192 21.341 29.239 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.189 24.777 28.418 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.746 24.644 27.592 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.016 21.237 27.982 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.734 22.725 27.355 1.00 0.00 H new ATOM 128 N CYS A 10 19.490 21.499 24.226 1.00 0.00 N ATOM 129 CA CYS A 10 20.500 21.601 23.174 1.00 0.00 C ATOM 130 C CYS A 10 19.878 22.065 21.856 1.00 0.00 C ATOM 131 O CYS A 10 20.447 22.915 21.183 1.00 0.00 O ATOM 132 CB CYS A 10 21.171 20.239 22.978 1.00 0.00 C ATOM 133 SG CYS A 10 22.602 20.251 21.867 1.00 0.00 S ATOM 0 H CYS A 10 19.259 20.531 24.449 1.00 0.00 H new ATOM 0 HA CYS A 10 21.242 22.339 23.478 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.487 19.862 23.951 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.432 19.538 22.589 1.00 0.00 H new ATOM 138 N GLU A 11 18.680 21.573 21.527 1.00 0.00 N ATOM 139 CA GLU A 11 17.893 22.059 20.395 1.00 0.00 C ATOM 140 C GLU A 11 17.625 23.558 20.553 1.00 0.00 C ATOM 141 O GLU A 11 18.009 24.323 19.680 1.00 0.00 O ATOM 142 CB GLU A 11 16.594 21.259 20.225 1.00 0.00 C ATOM 143 CG GLU A 11 16.844 19.940 19.469 1.00 0.00 C ATOM 144 CD GLU A 11 16.745 20.083 17.941 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.097 21.155 17.400 1.00 0.00 O ATOM 146 OE2 GLU A 11 16.291 19.118 17.272 1.00 0.00 O ATOM 0 H GLU A 11 18.227 20.820 22.045 1.00 0.00 H new ATOM 0 HA GLU A 11 18.468 21.909 19.481 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.166 21.044 21.204 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.863 21.859 19.682 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.834 19.564 19.728 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.122 19.195 19.804 1.00 0.00 H new ATOM 153 N LEU A 12 17.098 24.013 21.700 1.00 0.00 N ATOM 154 CA LEU A 12 16.913 25.450 21.971 1.00 0.00 C ATOM 155 C LEU A 12 18.235 26.237 21.923 1.00 0.00 C ATOM 156 O LEU A 12 18.280 27.330 21.350 1.00 0.00 O ATOM 157 CB LEU A 12 16.235 25.634 23.341 1.00 0.00 C ATOM 158 CG LEU A 12 14.742 25.258 23.375 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.240 25.307 24.816 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.880 26.209 22.542 1.00 0.00 C ATOM 0 H LEU A 12 16.791 23.405 22.459 1.00 0.00 H new ATOM 0 HA LEU A 12 16.277 25.852 21.182 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.765 25.030 24.078 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.341 26.675 23.647 1.00 0.00 H new ATOM 0 HG LEU A 12 14.656 24.256 22.954 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.183 25.041 24.842 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.807 24.601 25.423 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.371 26.314 25.213 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.837 25.899 22.600 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.980 27.223 22.929 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.209 26.183 21.503 1.00 0.00 H new ATOM 172 N SER A 13 19.317 25.676 22.476 1.00 0.00 N ATOM 173 CA SER A 13 20.645 26.309 22.504 1.00 0.00 C ATOM 174 C SER A 13 21.226 26.503 21.105 1.00 0.00 C ATOM 175 O SER A 13 21.666 27.607 20.783 1.00 0.00 O ATOM 176 CB SER A 13 21.637 25.487 23.332 1.00 0.00 C ATOM 177 OG SER A 13 21.211 25.386 24.676 1.00 0.00 O ATOM 0 H SER A 13 19.297 24.759 22.922 1.00 0.00 H new ATOM 0 HA SER A 13 20.499 27.287 22.963 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.737 24.490 22.902 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.622 25.952 23.293 1.00 0.00 H new ATOM 0 HG SER A 13 20.391 24.851 24.720 1.00 0.00 H new ATOM 183 N CYS A 14 21.183 25.470 20.256 1.00 0.00 N ATOM 184 CA CYS A 14 21.668 25.563 18.867 1.00 0.00 C ATOM 185 C CYS A 14 20.731 26.382 17.963 1.00 0.00 C ATOM 186 O CYS A 14 21.185 27.185 17.145 1.00 0.00 O ATOM 187 CB CYS A 14 21.899 24.152 18.312 1.00 0.00 C ATOM 188 SG CYS A 14 23.223 23.266 19.170 1.00 0.00 S ATOM 0 H CYS A 14 20.815 24.552 20.506 1.00 0.00 H new ATOM 0 HA CYS A 14 22.614 26.104 18.876 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.975 23.580 18.392 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.142 24.219 17.251 1.00 0.00 H new ATOM 193 N ARG A 15 19.415 26.266 18.159 1.00 0.00 N ATOM 194 CA ARG A 15 18.386 26.988 17.391 1.00 0.00 C ATOM 195 C ARG A 15 18.366 28.483 17.713 1.00 0.00 C ATOM 196 O ARG A 15 18.040 29.284 16.841 1.00 0.00 O ATOM 197 CB ARG A 15 17.062 26.260 17.648 1.00 0.00 C ATOM 198 CG ARG A 15 15.909 26.539 16.681 1.00 0.00 C ATOM 199 CD ARG A 15 14.749 25.576 17.000 1.00 0.00 C ATOM 200 NE ARG A 15 15.118 24.161 16.760 1.00 0.00 N ATOM 201 CZ ARG A 15 14.796 23.410 15.724 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.082 23.825 14.723 1.00 0.00 N ATOM 203 NH2 ARG A 15 15.189 22.177 15.649 1.00 0.00 N ATOM 0 H ARG A 15 19.021 25.653 18.873 1.00 0.00 H new ATOM 0 HA ARG A 15 18.598 26.973 16.322 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.259 25.188 17.638 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.727 26.513 18.654 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.578 27.573 16.777 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.239 26.404 15.651 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.450 25.701 18.041 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.885 25.834 16.387 1.00 0.00 H new ATOM 0 HE ARG A 15 15.687 23.716 17.480 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.734 24.784 14.707 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.868 23.192 13.952 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.755 21.776 16.397 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.933 21.608 14.842 1.00 0.00 H new ATOM 217 N SER A 16 18.857 28.882 18.891 1.00 0.00 N ATOM 218 CA SER A 16 19.177 30.283 19.226 1.00 0.00 C ATOM 219 C SER A 16 20.299 30.889 18.353 1.00 0.00 C ATOM 220 O SER A 16 20.414 32.115 18.261 1.00 0.00 O ATOM 221 CB SER A 16 19.554 30.417 20.711 1.00 0.00 C ATOM 222 OG SER A 16 18.515 29.979 21.573 1.00 0.00 O ATOM 0 H SER A 16 19.048 28.233 19.655 1.00 0.00 H new ATOM 0 HA SER A 16 18.269 30.849 19.017 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.455 29.837 20.908 1.00 0.00 H new ATOM 0 HB3 SER A 16 19.791 31.458 20.931 1.00 0.00 H new ATOM 0 HG SER A 16 18.374 29.017 21.453 1.00 0.00 H new ATOM 228 N LEU A 17 21.095 30.056 17.666 1.00 0.00 N ATOM 229 CA LEU A 17 22.125 30.447 16.682 1.00 0.00 C ATOM 230 C LEU A 17 21.693 30.158 15.224 1.00 0.00 C ATOM 231 O LEU A 17 22.448 30.417 14.282 1.00 0.00 O ATOM 232 CB LEU A 17 23.486 29.781 16.995 1.00 0.00 C ATOM 233 CG LEU A 17 23.745 29.266 18.421 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.033 28.444 18.454 1.00 0.00 C ATOM 235 CD2 LEU A 17 23.877 30.396 19.439 1.00 0.00 C ATOM 0 H LEU A 17 21.038 29.044 17.784 1.00 0.00 H new ATOM 0 HA LEU A 17 22.243 31.527 16.772 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.607 28.940 16.313 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.269 30.501 16.756 1.00 0.00 H new ATOM 0 HG LEU A 17 22.882 28.657 18.692 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.209 28.083 19.468 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.940 27.594 17.778 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.870 29.067 18.140 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.059 29.975 20.428 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.710 31.041 19.160 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.956 30.979 19.457 1.00 0.00 H new ATOM 247 N GLY A 18 20.489 29.607 15.032 1.00 0.00 N ATOM 248 CA GLY A 18 19.874 29.348 13.724 1.00 0.00 C ATOM 249 C GLY A 18 20.227 28.007 13.063 1.00 0.00 C ATOM 250 O GLY A 18 20.216 27.936 11.830 1.00 0.00 O ATOM 0 H GLY A 18 19.895 29.319 15.810 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.791 29.399 13.838 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.161 30.151 13.045 1.00 0.00 H new ATOM 254 N LEU A 19 20.567 26.976 13.848 1.00 0.00 N ATOM 255 CA LEU A 19 20.860 25.608 13.389 1.00 0.00 C ATOM 256 C LEU A 19 20.382 24.519 14.381 1.00 0.00 C ATOM 257 O LEU A 19 19.801 24.826 15.418 1.00 0.00 O ATOM 258 CB LEU A 19 22.350 25.469 13.008 1.00 0.00 C ATOM 259 CG LEU A 19 23.399 25.529 14.130 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.743 25.021 13.600 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.652 26.937 14.649 1.00 0.00 C ATOM 0 H LEU A 19 20.649 27.074 14.860 1.00 0.00 H new ATOM 0 HA LEU A 19 20.275 25.434 12.486 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.473 24.518 12.489 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.585 26.256 12.291 1.00 0.00 H new ATOM 0 HG LEU A 19 23.001 24.918 14.940 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.487 25.063 14.395 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.634 23.991 13.259 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.066 25.646 12.768 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.403 26.904 15.439 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.010 27.566 13.834 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.725 27.350 15.047 1.00 0.00 H new ATOM 273 N LEU A 20 20.608 23.242 14.057 1.00 0.00 N ATOM 274 CA LEU A 20 20.021 22.074 14.726 1.00 0.00 C ATOM 275 C LEU A 20 20.874 21.613 15.921 1.00 0.00 C ATOM 276 O LEU A 20 22.105 21.605 15.834 1.00 0.00 O ATOM 277 CB LEU A 20 19.882 20.962 13.667 1.00 0.00 C ATOM 278 CG LEU A 20 19.112 19.706 14.103 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.612 19.973 14.194 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.322 18.589 13.084 1.00 0.00 C ATOM 0 H LEU A 20 21.230 22.982 13.291 1.00 0.00 H new ATOM 0 HA LEU A 20 19.045 22.329 15.139 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.386 21.382 12.792 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.881 20.660 13.353 1.00 0.00 H new ATOM 0 HG LEU A 20 19.491 19.419 15.084 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.099 19.063 14.505 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.426 20.762 14.923 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.238 20.285 13.219 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.773 17.701 13.399 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.959 18.913 12.109 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.384 18.354 13.016 1.00 0.00 H new ATOM 292 N GLY A 21 20.239 21.189 17.021 1.00 0.00 N ATOM 293 CA GLY A 21 20.935 20.609 18.180 1.00 0.00 C ATOM 294 C GLY A 21 21.027 19.080 18.145 1.00 0.00 C ATOM 295 O GLY A 21 20.069 18.408 17.756 1.00 0.00 O ATOM 0 H GLY A 21 19.226 21.238 17.134 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.942 21.023 18.232 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.419 20.912 19.091 1.00 0.00 H new ATOM 299 N LYS A 22 22.167 18.530 18.589 1.00 0.00 N ATOM 300 CA LYS A 22 22.431 17.096 18.803 1.00 0.00 C ATOM 301 C LYS A 22 23.216 16.850 20.094 1.00 0.00 C ATOM 302 O LYS A 22 24.026 17.674 20.514 1.00 0.00 O ATOM 303 CB LYS A 22 23.231 16.519 17.621 1.00 0.00 C ATOM 304 CG LYS A 22 22.485 16.522 16.281 1.00 0.00 C ATOM 305 CD LYS A 22 21.276 15.583 16.269 1.00 0.00 C ATOM 306 CE LYS A 22 20.614 15.603 14.886 1.00 0.00 C ATOM 307 NZ LYS A 22 19.648 14.491 14.717 1.00 0.00 N ATOM 0 H LYS A 22 22.976 19.105 18.822 1.00 0.00 H new ATOM 0 HA LYS A 22 21.464 16.600 18.882 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.152 17.091 17.510 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.518 15.495 17.859 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.153 17.536 16.058 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.173 16.230 15.487 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.590 14.569 16.517 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.558 15.890 17.030 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.101 16.554 14.743 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.382 15.536 14.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.223 14.541 13.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.142 13.582 14.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.900 14.568 15.436 1.00 0.00 H new ATOM 321 N CYS A 23 23.021 15.680 20.691 1.00 0.00 N ATOM 322 CA CYS A 23 23.760 15.208 21.853 1.00 0.00 C ATOM 323 C CYS A 23 24.809 14.165 21.425 1.00 0.00 C ATOM 324 O CYS A 23 24.442 13.084 20.959 1.00 0.00 O ATOM 325 CB CYS A 23 22.732 14.633 22.829 1.00 0.00 C ATOM 326 SG CYS A 23 21.790 15.840 23.814 1.00 0.00 S ATOM 0 H CYS A 23 22.321 15.013 20.368 1.00 0.00 H new ATOM 0 HA CYS A 23 24.311 16.014 22.337 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.025 14.027 22.263 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.249 13.962 23.514 1.00 0.00 H new ATOM 0 HG CYS A 23 20.959 15.212 24.591 1.00 0.00 H new ATOM 331 N ILE A 24 26.103 14.472 21.569 1.00 0.00 N ATOM 332 CA ILE A 24 27.225 13.652 21.076 1.00 0.00 C ATOM 333 C ILE A 24 28.388 13.654 22.089 1.00 0.00 C ATOM 334 O ILE A 24 29.114 14.643 22.228 1.00 0.00 O ATOM 335 CB ILE A 24 27.692 14.134 19.672 1.00 0.00 C ATOM 336 CG1 ILE A 24 26.530 14.231 18.652 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.792 13.192 19.140 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.931 14.764 17.271 1.00 0.00 C ATOM 0 H ILE A 24 26.411 15.320 22.044 1.00 0.00 H new ATOM 0 HA ILE A 24 26.877 12.624 20.971 1.00 0.00 H new ATOM 0 HB ILE A 24 28.088 15.142 19.791 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.088 13.242 18.530 1.00 0.00 H new ATOM 0 HG13 ILE A 24 25.755 14.877 19.065 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.117 13.531 18.157 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.640 13.199 19.825 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.397 12.179 19.062 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.054 14.797 16.625 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.343 15.768 17.374 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.681 14.107 16.831 1.00 0.00 H new ATOM 350 N GLY A 25 28.594 12.527 22.775 1.00 0.00 N ATOM 351 CA GLY A 25 29.677 12.320 23.746 1.00 0.00 C ATOM 352 C GLY A 25 29.386 12.936 25.118 1.00 0.00 C ATOM 353 O GLY A 25 30.189 13.722 25.620 1.00 0.00 O ATOM 0 H GLY A 25 27.996 11.708 22.669 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.850 11.250 23.865 1.00 0.00 H new ATOM 0 HA3 GLY A 25 30.597 12.749 23.350 1.00 0.00 H new ATOM 357 N GLU A 26 28.214 12.629 25.688 1.00 0.00 N ATOM 358 CA GLU A 26 27.646 13.245 26.910 1.00 0.00 C ATOM 359 C GLU A 26 27.463 14.783 26.834 1.00 0.00 C ATOM 360 O GLU A 26 27.181 15.426 27.846 1.00 0.00 O ATOM 361 CB GLU A 26 28.418 12.826 28.186 1.00 0.00 C ATOM 362 CG GLU A 26 28.518 11.308 28.430 1.00 0.00 C ATOM 363 CD GLU A 26 29.143 10.941 29.791 1.00 0.00 C ATOM 364 OE1 GLU A 26 29.851 11.762 30.420 1.00 0.00 O ATOM 365 OE2 GLU A 26 28.937 9.800 30.273 1.00 0.00 O ATOM 0 H GLU A 26 27.602 11.912 25.298 1.00 0.00 H new ATOM 0 HA GLU A 26 26.636 12.841 26.976 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.427 13.235 28.130 1.00 0.00 H new ATOM 0 HB3 GLU A 26 27.935 13.284 29.049 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.521 10.872 28.368 1.00 0.00 H new ATOM 0 HG3 GLU A 26 29.112 10.859 27.634 1.00 0.00 H new ATOM 372 N GLU A 27 27.615 15.391 25.654 1.00 0.00 N ATOM 373 CA GLU A 27 27.722 16.842 25.440 1.00 0.00 C ATOM 374 C GLU A 27 26.832 17.341 24.288 1.00 0.00 C ATOM 375 O GLU A 27 26.521 16.597 23.359 1.00 0.00 O ATOM 376 CB GLU A 27 29.195 17.199 25.160 1.00 0.00 C ATOM 377 CG GLU A 27 29.975 17.495 26.445 1.00 0.00 C ATOM 378 CD GLU A 27 31.400 17.972 26.140 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.568 19.101 25.615 1.00 0.00 O ATOM 380 OE2 GLU A 27 32.363 17.226 26.442 1.00 0.00 O ATOM 0 H GLU A 27 27.670 14.865 24.782 1.00 0.00 H new ATOM 0 HA GLU A 27 27.371 17.339 26.345 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.672 16.375 24.630 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.238 18.068 24.503 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.451 18.257 27.023 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.015 16.598 27.063 1.00 0.00 H new ATOM 387 N CYS A 28 26.446 18.621 24.330 1.00 0.00 N ATOM 388 CA CYS A 28 25.681 19.290 23.274 1.00 0.00 C ATOM 389 C CYS A 28 26.596 19.789 22.140 1.00 0.00 C ATOM 390 O CYS A 28 27.648 20.392 22.397 1.00 0.00 O ATOM 391 CB CYS A 28 24.877 20.437 23.909 1.00 0.00 C ATOM 392 SG CYS A 28 23.946 21.493 22.761 1.00 0.00 S ATOM 0 H CYS A 28 26.662 19.233 25.117 1.00 0.00 H new ATOM 0 HA CYS A 28 24.994 18.580 22.814 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.176 20.009 24.626 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.565 21.067 24.473 1.00 0.00 H new ATOM 397 N LYS A 29 26.186 19.572 20.885 1.00 0.00 N ATOM 398 CA LYS A 29 26.860 20.034 19.666 1.00 0.00 C ATOM 399 C LYS A 29 25.836 20.456 18.606 1.00 0.00 C ATOM 400 O LYS A 29 24.766 19.852 18.514 1.00 0.00 O ATOM 401 CB LYS A 29 27.771 18.904 19.152 1.00 0.00 C ATOM 402 CG LYS A 29 28.926 19.418 18.280 1.00 0.00 C ATOM 403 CD LYS A 29 30.079 19.991 19.120 1.00 0.00 C ATOM 404 CE LYS A 29 31.183 20.542 18.214 1.00 0.00 C ATOM 405 NZ LYS A 29 32.413 20.861 18.976 1.00 0.00 N ATOM 0 H LYS A 29 25.336 19.045 20.682 1.00 0.00 H new ATOM 0 HA LYS A 29 27.468 20.912 19.887 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.179 18.358 20.002 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.174 18.197 18.576 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.301 18.604 17.660 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.554 20.188 17.604 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.705 20.783 19.769 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.486 19.214 19.767 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.415 19.812 17.439 1.00 0.00 H new ATOM 0 HE3 LYS A 29 30.825 21.440 17.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 33.137 21.231 18.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.197 21.576 19.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.769 19.999 19.437 1.00 0.00 H new ATOM 419 N CYS A 30 26.161 21.459 17.787 1.00 0.00 N ATOM 420 CA CYS A 30 25.263 21.945 16.737 1.00 0.00 C ATOM 421 C CYS A 30 25.689 21.515 15.323 1.00 0.00 C ATOM 422 O CYS A 30 26.880 21.484 14.990 1.00 0.00 O ATOM 423 CB CYS A 30 25.071 23.461 16.826 1.00 0.00 C ATOM 424 SG CYS A 30 24.902 24.176 18.481 1.00 0.00 S ATOM 0 H CYS A 30 27.051 21.956 17.833 1.00 0.00 H new ATOM 0 HA CYS A 30 24.300 21.468 16.919 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.920 23.939 16.336 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.182 23.724 16.252 1.00 0.00 H new ATOM 429 N VAL A 31 24.701 21.236 14.471 1.00 0.00 N ATOM 430 CA VAL A 31 24.853 20.819 13.065 1.00 0.00 C ATOM 431 C VAL A 31 23.872 21.576 12.160 1.00 0.00 C ATOM 432 O VAL A 31 22.848 22.054 12.645 1.00 0.00 O ATOM 433 CB VAL A 31 24.673 19.291 12.896 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.937 18.540 13.313 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.475 18.723 13.657 1.00 0.00 C ATOM 0 H VAL A 31 23.722 21.296 14.751 1.00 0.00 H new ATOM 0 HA VAL A 31 25.870 21.069 12.763 1.00 0.00 H new ATOM 0 HB VAL A 31 24.480 19.141 11.834 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.783 17.469 13.184 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.773 18.863 12.693 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.157 18.752 14.359 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.414 17.648 13.490 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.595 18.918 14.723 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.560 19.197 13.302 1.00 0.00 H new ATOM 445 N PRO A 32 24.154 21.718 10.852 1.00 0.00 N ATOM 446 CA PRO A 32 23.208 22.299 9.902 1.00 0.00 C ATOM 447 C PRO A 32 21.928 21.461 9.770 1.00 0.00 C ATOM 448 O PRO A 32 21.944 20.244 9.987 1.00 0.00 O ATOM 449 CB PRO A 32 23.972 22.394 8.577 1.00 0.00 C ATOM 450 CG PRO A 32 24.990 21.261 8.674 1.00 0.00 C ATOM 451 CD PRO A 32 25.344 21.258 10.156 1.00 0.00 C ATOM 0 HA PRO A 32 22.861 23.277 10.235 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.309 22.267 7.721 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.458 23.363 8.462 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.567 20.308 8.356 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.864 21.446 8.049 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.628 20.259 10.487 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.191 21.914 10.356 1.00 0.00 H new ATOM 459 N TYR A 33 20.832 22.115 9.368 1.00 0.00 N ATOM 460 CA TYR A 33 19.559 21.459 9.010 1.00 0.00 C ATOM 461 C TYR A 33 19.704 20.597 7.749 1.00 0.00 C ATOM 462 O TYR A 33 19.137 19.483 7.703 1.00 0.00 O ATOM 463 CB TYR A 33 18.432 22.495 8.818 1.00 0.00 C ATOM 464 CG TYR A 33 18.132 23.445 9.970 1.00 0.00 C ATOM 465 CD1 TYR A 33 17.720 22.959 11.227 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.180 24.835 9.752 1.00 0.00 C ATOM 467 CE1 TYR A 33 17.397 23.856 12.269 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.838 25.733 10.782 1.00 0.00 C ATOM 469 CZ TYR A 33 17.455 25.249 12.046 1.00 0.00 C ATOM 470 OH TYR A 33 17.105 26.124 13.023 1.00 0.00 O ATOM 471 OXT TYR A 33 20.373 21.046 6.783 1.00 0.00 O ATOM 0 H TYR A 33 20.799 23.131 9.279 1.00 0.00 H new ATOM 0 HA TYR A 33 19.292 20.805 9.840 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.677 23.097 7.943 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.516 21.953 8.585 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.651 21.894 11.395 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.481 25.216 8.787 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.105 23.476 13.237 1.00 0.00 H new ATOM 0 HE2 TYR A 33 17.870 26.797 10.601 1.00 0.00 H new ATOM 0 HH TYR A 33 17.208 27.041 12.693 1.00 0.00 H new