USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 109:sc= -1.84! USER MOD Set 1.2: A 11 CYS SG : rot -59:sc= 0.764 USER MOD Set 1.3: A 13 SER OG : rot -98:sc= 0.992 USER MOD Set 1.4: A 27 CYS SG : rot 142:sc= 0.592 USER MOD Set 1.5: A 30 CYS SG : rot -51:sc= -0.235 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.212 -8.821 -5.375 1.00 0.00 N ATOM 112 CA VAL A 7 1.536 -9.301 -5.749 1.00 0.00 C ATOM 113 C VAL A 7 2.524 -8.135 -5.819 1.00 0.00 C ATOM 114 O VAL A 7 2.120 -6.973 -5.808 1.00 0.00 O ATOM 115 CB VAL A 7 1.466 -10.112 -7.059 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.510 -11.295 -6.965 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.122 -9.229 -8.247 1.00 0.00 C ATOM 0 HA VAL A 7 1.906 -9.981 -4.982 1.00 0.00 H new ATOM 0 HB VAL A 7 2.464 -10.520 -7.219 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.500 -11.831 -7.914 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.840 -11.967 -6.173 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.494 -10.935 -6.741 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.082 -9.836 -9.152 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.153 -8.759 -8.082 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.885 -8.458 -8.361 1.00 0.00 H new ATOM 127 N CYS A 8 3.743 -8.472 -6.236 1.00 0.00 N ATOM 128 CA CYS A 8 4.745 -7.483 -6.598 1.00 0.00 C ATOM 129 C CYS A 8 4.841 -7.400 -8.143 1.00 0.00 C ATOM 130 O CYS A 8 5.633 -8.138 -8.761 1.00 0.00 O ATOM 131 CB CYS A 8 6.099 -7.820 -5.993 1.00 0.00 C ATOM 132 SG CYS A 8 7.344 -6.509 -6.113 1.00 0.00 S ATOM 0 H CYS A 8 4.059 -9.437 -6.331 1.00 0.00 H new ATOM 0 HA CYS A 8 4.445 -6.514 -6.199 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.957 -8.070 -4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.486 -8.713 -6.483 1.00 0.00 H new ATOM 0 HG CYS A 8 7.555 -6.002 -4.935 1.00 0.00 H new ATOM 137 N PRO A 9 4.392 -6.235 -8.662 1.00 0.00 N ATOM 138 CA PRO A 9 4.585 -5.865 -10.087 1.00 0.00 C ATOM 139 C PRO A 9 6.042 -5.625 -10.468 1.00 0.00 C ATOM 140 O PRO A 9 6.381 -5.543 -11.647 1.00 0.00 O ATOM 141 CB PRO A 9 3.697 -4.652 -10.346 1.00 0.00 C ATOM 142 CG PRO A 9 2.816 -4.445 -9.149 1.00 0.00 C ATOM 143 CD PRO A 9 3.446 -5.265 -8.031 1.00 0.00 C ATOM 0 HA PRO A 9 4.297 -6.699 -10.727 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.307 -3.767 -10.525 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.092 -4.809 -11.239 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.762 -3.390 -8.879 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.797 -4.775 -9.351 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.972 -4.617 -7.330 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.679 -5.792 -7.463 1.00 0.00 H new ATOM 151 N ALA A 10 6.909 -5.693 -9.462 1.00 0.00 N ATOM 152 CA ALA A 10 8.330 -5.447 -9.659 1.00 0.00 C ATOM 153 C ALA A 10 9.069 -6.755 -9.916 1.00 0.00 C ATOM 154 O ALA A 10 9.552 -7.004 -11.017 1.00 0.00 O ATOM 155 CB ALA A 10 8.914 -4.708 -8.459 1.00 0.00 C ATOM 0 H ALA A 10 6.650 -5.917 -8.501 1.00 0.00 H new ATOM 0 HA ALA A 10 8.457 -4.814 -10.537 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.977 -4.532 -8.622 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.403 -3.753 -8.336 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.780 -5.310 -7.560 1.00 0.00 H new ATOM 161 N CYS A 11 9.143 -7.589 -8.880 1.00 0.00 N ATOM 162 CA CYS A 11 10.037 -8.738 -8.892 1.00 0.00 C ATOM 163 C CYS A 11 9.319 -10.001 -9.350 1.00 0.00 C ATOM 164 O CYS A 11 9.922 -11.078 -9.412 1.00 0.00 O ATOM 165 CB CYS A 11 10.775 -8.899 -7.576 1.00 0.00 C ATOM 166 SG CYS A 11 9.778 -9.301 -6.128 1.00 0.00 S ATOM 0 H CYS A 11 8.595 -7.488 -8.026 1.00 0.00 H new ATOM 0 HA CYS A 11 10.812 -8.549 -9.635 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.524 -9.681 -7.700 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.312 -7.973 -7.372 1.00 0.00 H new ATOM 0 HG CYS A 11 8.895 -8.366 -5.936 1.00 0.00 H new ATOM 171 N GLU A 12 7.997 -9.917 -9.431 1.00 0.00 N ATOM 172 CA GLU A 12 7.134 -11.090 -9.489 1.00 0.00 C ATOM 173 C GLU A 12 7.332 -11.953 -8.242 1.00 0.00 C ATOM 174 O GLU A 12 7.443 -13.178 -8.326 1.00 0.00 O ATOM 175 CB GLU A 12 7.434 -11.841 -10.774 1.00 0.00 C ATOM 176 CG GLU A 12 6.847 -11.256 -12.032 1.00 0.00 C ATOM 177 CD GLU A 12 7.283 -11.843 -13.345 1.00 0.00 C ATOM 178 OE1 GLU A 12 8.414 -12.227 -13.578 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.350 -11.887 -14.174 1.00 0.00 O ATOM 0 H GLU A 12 7.492 -9.031 -9.458 1.00 0.00 H new ATOM 0 HA GLU A 12 6.083 -10.800 -9.499 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.516 -11.899 -10.894 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.070 -12.863 -10.668 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.762 -11.345 -11.969 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.080 -10.191 -12.047 1.00 0.00 H new ATOM 186 N SER A 13 7.112 -11.331 -7.083 1.00 0.00 N ATOM 187 CA SER A 13 6.852 -12.059 -5.848 1.00 0.00 C ATOM 188 C SER A 13 5.358 -12.044 -5.529 1.00 0.00 C ATOM 189 O SER A 13 4.563 -11.482 -6.281 1.00 0.00 O ATOM 190 CB SER A 13 7.667 -11.507 -4.687 1.00 0.00 C ATOM 191 OG SER A 13 7.304 -10.172 -4.384 1.00 0.00 O ATOM 0 H SER A 13 7.110 -10.316 -6.978 1.00 0.00 H new ATOM 0 HA SER A 13 7.165 -13.093 -5.995 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.519 -12.134 -3.807 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.728 -11.549 -4.934 1.00 0.00 H new ATOM 0 HG SER A 13 7.943 -9.557 -4.800 1.00 0.00 H new ATOM 197 N ALA A 14 5.049 -12.417 -4.289 1.00 0.00 N ATOM 198 CA ALA A 14 3.682 -12.375 -3.793 1.00 0.00 C ATOM 199 C ALA A 14 3.616 -11.836 -2.361 1.00 0.00 C ATOM 200 O ALA A 14 2.527 -11.722 -1.791 1.00 0.00 O ATOM 201 CB ALA A 14 3.063 -13.767 -3.862 1.00 0.00 C ATOM 0 H ALA A 14 5.732 -12.752 -3.610 1.00 0.00 H new ATOM 0 HA ALA A 14 3.115 -11.694 -4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.039 -13.729 -3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.060 -14.113 -4.896 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.646 -14.455 -3.251 1.00 0.00 H new ATOM 207 N GLU A 15 4.777 -11.842 -1.713 1.00 0.00 N ATOM 208 CA GLU A 15 4.876 -11.458 -0.313 1.00 0.00 C ATOM 209 C GLU A 15 5.048 -9.941 -0.194 1.00 0.00 C ATOM 210 O GLU A 15 6.139 -9.422 -0.443 1.00 0.00 O ATOM 211 CB GLU A 15 6.057 -12.200 0.300 1.00 0.00 C ATOM 212 CG GLU A 15 6.114 -13.680 0.030 1.00 0.00 C ATOM 213 CD GLU A 15 5.125 -14.558 0.745 1.00 0.00 C ATOM 214 OE1 GLU A 15 3.918 -14.395 0.705 1.00 0.00 O ATOM 215 OE2 GLU A 15 5.688 -15.357 1.525 1.00 0.00 O ATOM 0 H GLU A 15 5.664 -12.110 -2.139 1.00 0.00 H new ATOM 0 HA GLU A 15 3.965 -11.724 0.223 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.977 -11.747 -0.069 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.037 -12.047 1.379 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.984 -13.831 -1.042 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.116 -14.029 0.281 1.00 0.00 H new ATOM 222 N LEU A 16 4.111 -9.332 0.530 1.00 0.00 N ATOM 223 CA LEU A 16 4.163 -7.905 0.806 1.00 0.00 C ATOM 224 C LEU A 16 3.786 -7.629 2.259 1.00 0.00 C ATOM 225 O LEU A 16 3.651 -8.549 3.062 1.00 0.00 O ATOM 226 CB LEU A 16 3.259 -7.192 -0.214 1.00 0.00 C ATOM 227 CG LEU A 16 3.309 -7.699 -1.646 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.433 -6.852 -2.557 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.757 -7.663 -2.125 1.00 0.00 C ATOM 0 H LEU A 16 3.306 -9.810 0.935 1.00 0.00 H new ATOM 0 HA LEU A 16 5.174 -7.514 0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.229 -7.264 0.136 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.521 -6.134 -0.219 1.00 0.00 H new ATOM 0 HG LEU A 16 2.929 -8.720 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.488 -7.237 -3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.401 -6.892 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.782 -5.820 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.810 -8.024 -3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.130 -6.640 -2.081 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.368 -8.299 -1.485 1.00 0.00 H new ATOM 241 N ILE A 17 3.727 -6.347 2.598 1.00 0.00 N ATOM 242 CA ILE A 17 3.609 -5.920 3.985 1.00 0.00 C ATOM 243 C ILE A 17 3.119 -4.478 4.058 1.00 0.00 C ATOM 244 O ILE A 17 3.678 -3.588 3.418 1.00 0.00 O ATOM 245 CB ILE A 17 4.985 -6.108 4.731 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.124 -5.542 3.841 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.243 -7.571 5.147 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.550 -5.811 4.379 1.00 0.00 C ATOM 0 H ILE A 17 3.759 -5.581 1.925 1.00 0.00 H new ATOM 0 HA ILE A 17 2.870 -6.543 4.489 1.00 0.00 H new ATOM 0 HB ILE A 17 4.951 -5.549 5.666 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.038 -5.974 2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.986 -4.466 3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.204 -7.640 5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.452 -7.903 5.819 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.256 -8.205 4.260 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.283 -5.382 3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.660 -5.355 5.363 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.713 -6.886 4.457 1.00 0.00 H new ATOM 260 N TYR A 18 2.219 -4.235 5.007 1.00 0.00 N ATOM 261 CA TYR A 18 1.614 -2.919 5.167 1.00 0.00 C ATOM 262 C TYR A 18 2.190 -2.214 6.392 1.00 0.00 C ATOM 263 O TYR A 18 2.273 -2.797 7.471 1.00 0.00 O ATOM 264 CB TYR A 18 0.077 -3.023 5.264 1.00 0.00 C ATOM 265 CG TYR A 18 -0.627 -1.692 5.400 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.208 -0.592 4.650 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.777 -1.553 6.182 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.868 0.629 4.724 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.461 -0.340 6.254 1.00 0.00 C ATOM 270 CZ TYR A 18 -2.017 0.741 5.495 1.00 0.00 C ATOM 271 OH TYR A 18 -2.647 1.954 5.533 1.00 0.00 O ATOM 0 H TYR A 18 1.894 -4.933 5.676 1.00 0.00 H new ATOM 0 HA TYR A 18 1.851 -2.325 4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.298 -3.531 4.375 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.180 -3.647 6.120 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.647 -0.692 3.998 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.143 -2.401 6.741 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.489 1.485 4.185 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.327 -0.239 6.892 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.438 1.894 6.108 1.00 0.00 H new ATOM 281 N ASP A 19 2.782 -1.049 6.146 1.00 0.00 N ATOM 282 CA ASP A 19 3.466 -0.296 7.180 1.00 0.00 C ATOM 283 C ASP A 19 2.561 0.850 7.680 1.00 0.00 C ATOM 284 O ASP A 19 2.452 1.909 7.043 1.00 0.00 O ATOM 285 CB ASP A 19 4.847 0.171 6.736 1.00 0.00 C ATOM 286 CG ASP A 19 5.967 -0.313 7.639 1.00 0.00 C ATOM 287 OD1 ASP A 19 5.999 -1.541 7.870 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.770 0.489 8.138 1.00 0.00 O ATOM 0 H ASP A 19 2.799 -0.606 5.227 1.00 0.00 H new ATOM 0 HA ASP A 19 3.655 -0.956 8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.032 -0.180 5.721 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.861 1.260 6.704 1.00 0.00 H new ATOM 293 N PRO A 20 1.826 0.568 8.774 1.00 0.00 N ATOM 294 CA PRO A 20 0.757 1.474 9.269 1.00 0.00 C ATOM 295 C PRO A 20 1.259 2.874 9.615 1.00 0.00 C ATOM 296 O PRO A 20 0.468 3.765 9.922 1.00 0.00 O ATOM 297 CB PRO A 20 0.100 0.770 10.448 1.00 0.00 C ATOM 298 CG PRO A 20 0.842 -0.504 10.724 1.00 0.00 C ATOM 299 CD PRO A 20 1.744 -0.726 9.518 1.00 0.00 C ATOM 0 HA PRO A 20 0.028 1.658 8.479 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.114 1.413 11.328 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.946 0.557 10.226 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.426 -0.426 11.641 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.152 -1.338 10.856 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.735 -1.049 9.835 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.342 -1.511 8.878 1.00 0.00 H new ATOM 307 N GLU A 21 2.576 2.991 9.731 1.00 0.00 N ATOM 308 CA GLU A 21 3.200 4.200 10.254 1.00 0.00 C ATOM 309 C GLU A 21 3.376 5.225 9.132 1.00 0.00 C ATOM 310 O GLU A 21 3.084 6.406 9.316 1.00 0.00 O ATOM 311 CB GLU A 21 4.537 3.808 10.870 1.00 0.00 C ATOM 312 CG GLU A 21 4.479 3.251 12.267 1.00 0.00 C ATOM 313 CD GLU A 21 4.915 4.145 13.395 1.00 0.00 C ATOM 314 OE1 GLU A 21 5.736 5.037 13.275 1.00 0.00 O ATOM 315 OE2 GLU A 21 4.219 3.976 14.420 1.00 0.00 O ATOM 0 H GLU A 21 3.236 2.259 9.468 1.00 0.00 H new ATOM 0 HA GLU A 21 2.574 4.662 11.017 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.010 3.068 10.224 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.184 4.686 10.876 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.452 2.941 12.462 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.094 2.351 12.295 1.00 0.00 H new ATOM 322 N ARG A 22 3.588 4.705 7.927 1.00 0.00 N ATOM 323 CA ARG A 22 3.606 5.523 6.725 1.00 0.00 C ATOM 324 C ARG A 22 2.292 5.371 5.958 1.00 0.00 C ATOM 325 O ARG A 22 1.975 6.189 5.096 1.00 0.00 O ATOM 326 CB ARG A 22 4.781 5.159 5.807 1.00 0.00 C ATOM 327 CG ARG A 22 6.153 5.281 6.455 1.00 0.00 C ATOM 328 CD ARG A 22 6.857 6.523 6.024 1.00 0.00 C ATOM 329 NE ARG A 22 5.977 7.683 6.030 1.00 0.00 N ATOM 330 CZ ARG A 22 6.420 8.938 5.932 1.00 0.00 C ATOM 331 NH1 ARG A 22 7.685 9.206 5.625 1.00 0.00 N ATOM 332 NH2 ARG A 22 5.562 9.945 6.093 1.00 0.00 N ATOM 0 H ARG A 22 3.751 3.712 7.759 1.00 0.00 H new ATOM 0 HA ARG A 22 3.728 6.559 7.040 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.648 4.135 5.458 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.751 5.802 4.928 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.045 5.282 7.540 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.757 4.411 6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.703 6.707 6.686 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.261 6.381 5.022 1.00 0.00 H new ATOM 0 HE ARG A 22 4.972 7.529 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.342 8.444 5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.999 10.174 5.556 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.580 9.752 6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.888 10.909 6.021 1.00 0.00 H new ATOM 346 N GLY A 23 1.661 4.215 6.134 1.00 0.00 N ATOM 347 CA GLY A 23 0.602 3.769 5.237 1.00 0.00 C ATOM 348 C GLY A 23 1.195 3.333 3.899 1.00 0.00 C ATOM 349 O GLY A 23 1.036 4.025 2.892 1.00 0.00 O ATOM 0 H GLY A 23 1.866 3.567 6.894 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.057 2.940 5.689 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.115 4.575 5.080 1.00 0.00 H new ATOM 353 N GLU A 24 2.036 2.307 3.958 1.00 0.00 N ATOM 354 CA GLU A 24 2.896 1.954 2.830 1.00 0.00 C ATOM 355 C GLU A 24 2.979 0.435 2.694 1.00 0.00 C ATOM 356 O GLU A 24 3.270 -0.266 3.662 1.00 0.00 O ATOM 357 CB GLU A 24 4.264 2.574 3.079 1.00 0.00 C ATOM 358 CG GLU A 24 5.355 2.173 2.123 1.00 0.00 C ATOM 359 CD GLU A 24 6.770 2.196 2.630 1.00 0.00 C ATOM 360 OE1 GLU A 24 7.176 1.491 3.539 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.415 3.164 2.169 1.00 0.00 O ATOM 0 H GLU A 24 2.142 1.704 4.774 1.00 0.00 H new ATOM 0 HA GLU A 24 2.492 2.337 1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.160 3.659 3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.580 2.314 4.089 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.140 1.163 1.773 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.299 2.830 1.255 1.00 0.00 H new ATOM 368 N ILE A 25 2.447 -0.057 1.575 1.00 0.00 N ATOM 369 CA ILE A 25 2.447 -1.485 1.296 1.00 0.00 C ATOM 370 C ILE A 25 3.673 -1.859 0.464 1.00 0.00 C ATOM 371 O ILE A 25 3.891 -1.306 -0.613 1.00 0.00 O ATOM 372 CB ILE A 25 1.110 -1.908 0.579 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.087 -1.204 1.269 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.927 -3.440 0.517 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.448 0.176 0.669 1.00 0.00 C ATOM 0 H ILE A 25 2.012 0.515 0.851 1.00 0.00 H new ATOM 0 HA ILE A 25 2.501 -2.031 2.238 1.00 0.00 H new ATOM 0 HB ILE A 25 1.160 -1.582 -0.460 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.960 -1.854 1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.142 -1.078 2.327 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.011 -3.674 0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.756 -3.883 -0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.906 -3.845 1.529 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.295 0.598 1.210 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.408 0.846 0.756 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.711 0.058 -0.382 1.00 0.00 H new ATOM 387 N VAL A 26 4.537 -2.679 1.053 1.00 0.00 N ATOM 388 CA VAL A 26 5.887 -2.869 0.543 1.00 0.00 C ATOM 389 C VAL A 26 6.122 -4.343 0.202 1.00 0.00 C ATOM 390 O VAL A 26 5.411 -5.218 0.696 1.00 0.00 O ATOM 391 CB VAL A 26 6.934 -2.301 1.520 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.312 -2.159 0.883 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.483 -0.985 2.131 1.00 0.00 C ATOM 0 H VAL A 26 4.323 -3.224 1.888 1.00 0.00 H new ATOM 0 HA VAL A 26 6.002 -2.306 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 26 7.024 -3.032 2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.011 -1.755 1.615 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.661 -3.136 0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.250 -1.485 0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.250 -0.619 2.814 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.322 -0.253 1.340 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.553 -1.138 2.679 1.00 0.00 H new ATOM 403 N CYS A 27 7.323 -4.597 -0.320 1.00 0.00 N ATOM 404 CA CYS A 27 7.710 -5.955 -0.697 1.00 0.00 C ATOM 405 C CYS A 27 8.718 -6.501 0.323 1.00 0.00 C ATOM 406 O CYS A 27 9.889 -6.091 0.288 1.00 0.00 O ATOM 407 CB CYS A 27 8.250 -5.991 -2.115 1.00 0.00 C ATOM 408 SG CYS A 27 8.535 -7.638 -2.810 1.00 0.00 S ATOM 0 H CYS A 27 8.037 -3.888 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 27 6.832 -6.600 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.552 -5.460 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.190 -5.440 -2.139 1.00 0.00 H new ATOM 0 HG CYS A 27 8.203 -7.642 -4.067 1.00 0.00 H new ATOM 413 N ALA A 28 8.423 -7.727 0.765 1.00 0.00 N ATOM 414 CA ALA A 28 9.333 -8.474 1.622 1.00 0.00 C ATOM 415 C ALA A 28 10.251 -9.355 0.784 1.00 0.00 C ATOM 416 O ALA A 28 10.655 -10.440 1.204 1.00 0.00 O ATOM 417 CB ALA A 28 8.538 -9.301 2.631 1.00 0.00 C ATOM 0 H ALA A 28 7.558 -8.219 0.540 1.00 0.00 H new ATOM 0 HA ALA A 28 9.960 -7.774 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.226 -9.857 3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.929 -8.638 3.246 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.891 -9.999 2.100 1.00 0.00 H new ATOM 423 N LYS A 29 10.686 -8.804 -0.345 1.00 0.00 N ATOM 424 CA LYS A 29 11.496 -9.543 -1.299 1.00 0.00 C ATOM 425 C LYS A 29 12.519 -8.619 -1.956 1.00 0.00 C ATOM 426 O LYS A 29 13.723 -8.774 -1.743 1.00 0.00 O ATOM 427 CB LYS A 29 10.649 -10.201 -2.390 1.00 0.00 C ATOM 428 CG LYS A 29 11.066 -11.636 -2.716 1.00 0.00 C ATOM 429 CD LYS A 29 9.983 -12.655 -2.410 1.00 0.00 C ATOM 430 CE LYS A 29 10.457 -13.884 -1.757 1.00 0.00 C ATOM 431 NZ LYS A 29 11.362 -14.659 -2.644 1.00 0.00 N ATOM 0 H LYS A 29 10.488 -7.842 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 29 12.003 -10.329 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.605 -10.198 -2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.711 -9.600 -3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.329 -11.701 -3.772 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.962 -11.886 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.234 -12.187 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.484 -12.925 -3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.980 -13.629 -0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.603 -14.501 -1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.677 -15.519 -2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.854 -14.923 -3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.189 -14.078 -2.890 1.00 0.00 H new ATOM 445 N CYS A 30 12.015 -7.492 -2.465 1.00 0.00 N ATOM 446 CA CYS A 30 12.867 -6.538 -3.162 1.00 0.00 C ATOM 447 C CYS A 30 12.990 -5.229 -2.394 1.00 0.00 C ATOM 448 O CYS A 30 13.712 -4.321 -2.818 1.00 0.00 O ATOM 449 CB CYS A 30 12.464 -6.361 -4.613 1.00 0.00 C ATOM 450 SG CYS A 30 10.853 -5.609 -4.922 1.00 0.00 S ATOM 0 H CYS A 30 11.033 -7.224 -2.407 1.00 0.00 H new ATOM 0 HA CYS A 30 13.872 -6.958 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.223 -5.753 -5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.480 -7.340 -5.092 1.00 0.00 H new ATOM 0 HG CYS A 30 9.943 -6.235 -4.236 1.00 0.00 H new ATOM 455 N GLY A 31 12.060 -5.034 -1.455 1.00 0.00 N ATOM 456 CA GLY A 31 12.066 -3.838 -0.626 1.00 0.00 C ATOM 457 C GLY A 31 11.092 -2.787 -1.152 1.00 0.00 C ATOM 458 O GLY A 31 11.065 -1.658 -0.651 1.00 0.00 O ATOM 0 H GLY A 31 11.302 -5.686 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.800 -4.102 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.072 -3.420 -0.596 1.00 0.00 H new ATOM 462 N TYR A 32 10.603 -3.047 -2.366 1.00 0.00 N ATOM 463 CA TYR A 32 9.830 -2.066 -3.113 1.00 0.00 C ATOM 464 C TYR A 32 8.502 -1.794 -2.403 1.00 0.00 C ATOM 465 O TYR A 32 7.736 -2.723 -2.146 1.00 0.00 O ATOM 466 CB TYR A 32 9.593 -2.527 -4.564 1.00 0.00 C ATOM 467 CG TYR A 32 8.719 -1.603 -5.386 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.149 -0.322 -5.739 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.523 -2.067 -5.933 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.385 0.494 -6.572 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.768 -1.282 -6.799 1.00 0.00 C ATOM 472 CZ TYR A 32 7.196 0.002 -7.106 1.00 0.00 C ATOM 473 OH TYR A 32 6.424 0.748 -7.954 1.00 0.00 O ATOM 0 H TYR A 32 10.732 -3.935 -2.851 1.00 0.00 H new ATOM 0 HA TYR A 32 10.402 -1.139 -3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.558 -2.630 -5.061 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.137 -3.517 -4.547 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.092 0.044 -5.359 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.175 -3.057 -5.679 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.712 1.498 -6.801 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.856 -1.669 -7.229 1.00 0.00 H new ATOM 0 HH TYR A 32 5.636 0.230 -8.220 1.00 0.00 H new ATOM 483 N VAL A 33 8.141 -0.514 -2.340 1.00 0.00 N ATOM 484 CA VAL A 33 6.770 -0.113 -2.070 1.00 0.00 C ATOM 485 C VAL A 33 5.928 -0.221 -3.351 1.00 0.00 C ATOM 486 O VAL A 33 6.397 0.158 -4.427 1.00 0.00 O ATOM 487 CB VAL A 33 6.706 1.286 -1.432 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.272 1.749 -1.187 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.521 1.361 -0.152 1.00 0.00 C ATOM 0 H VAL A 33 8.786 0.264 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 33 6.341 -0.796 -1.337 1.00 0.00 H new ATOM 0 HB VAL A 33 7.150 1.970 -2.155 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.282 2.741 -0.736 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.735 1.787 -2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.774 1.050 -0.515 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.449 2.365 0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.135 0.639 0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.564 1.133 -0.371 1.00 0.00 H new ATOM 499 N ILE A 34 4.619 -0.290 -3.122 1.00 0.00 N ATOM 500 CA ILE A 34 3.632 -0.099 -4.182 1.00 0.00 C ATOM 501 C ILE A 34 2.793 1.141 -3.880 1.00 0.00 C ATOM 502 O ILE A 34 2.859 2.135 -4.603 1.00 0.00 O ATOM 503 CB ILE A 34 2.777 -1.408 -4.342 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.676 -2.511 -4.975 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.463 -1.222 -5.123 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.545 -3.901 -4.312 1.00 0.00 C ATOM 0 H ILE A 34 4.215 -0.478 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 34 4.119 0.078 -5.141 1.00 0.00 H new ATOM 0 HB ILE A 34 2.449 -1.709 -3.347 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.428 -2.602 -6.033 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.717 -2.191 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.938 -2.175 -5.185 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.834 -0.494 -4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.685 -0.864 -6.128 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.205 -4.608 -4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.823 -3.830 -3.260 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.514 -4.247 -4.393 1.00 0.00 H new ATOM 518 N GLU A 35 1.876 0.992 -2.929 1.00 0.00 N ATOM 519 CA GLU A 35 0.768 1.930 -2.773 1.00 0.00 C ATOM 520 C GLU A 35 0.809 2.564 -1.383 1.00 0.00 C ATOM 521 O GLU A 35 1.604 2.165 -0.534 1.00 0.00 O ATOM 522 CB GLU A 35 -0.527 1.163 -3.003 1.00 0.00 C ATOM 523 CG GLU A 35 -1.793 1.975 -2.924 1.00 0.00 C ATOM 524 CD GLU A 35 -2.917 1.609 -3.854 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.649 1.890 -5.042 1.00 0.00 O ATOM 526 OE2 GLU A 35 -4.019 1.249 -3.479 1.00 0.00 O ATOM 0 H GLU A 35 1.878 0.228 -2.253 1.00 0.00 H new ATOM 0 HA GLU A 35 0.840 2.742 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.480 0.694 -3.986 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.587 0.360 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.169 1.912 -1.903 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.534 3.018 -3.105 1.00 0.00 H new