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 80:sc= -1.47! USER MOD Set 1.2: A 11 CYS SG : rot -59:sc= 0.745 USER MOD Set 1.3: A 13 SER OG : rot -101:sc= -0.797 USER MOD Set 1.4: A 27 CYS SG : rot 127:sc= 0.865 USER MOD Set 1.5: A 30 CYS SG : rot -52:sc= -0.299 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 0.272 -8.935 -5.201 1.00 0.00 N ATOM 112 CA VAL A 7 1.610 -9.384 -5.560 1.00 0.00 C ATOM 113 C VAL A 7 2.588 -8.203 -5.536 1.00 0.00 C ATOM 114 O VAL A 7 2.164 -7.052 -5.667 1.00 0.00 O ATOM 115 CB VAL A 7 1.590 -10.127 -6.910 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.602 -11.289 -6.924 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.327 -9.183 -8.073 1.00 0.00 C ATOM 0 HA VAL A 7 1.964 -10.102 -4.821 1.00 0.00 H new ATOM 0 HB VAL A 7 2.587 -10.548 -7.036 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.628 -11.777 -7.898 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.874 -12.007 -6.151 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.404 -10.914 -6.733 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.321 -9.747 -9.006 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.361 -8.698 -7.936 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.111 -8.426 -8.112 1.00 0.00 H new ATOM 127 N CYS A 8 3.866 -8.523 -5.709 1.00 0.00 N ATOM 128 CA CYS A 8 4.854 -7.560 -6.188 1.00 0.00 C ATOM 129 C CYS A 8 4.786 -7.502 -7.734 1.00 0.00 C ATOM 130 O CYS A 8 5.345 -8.370 -8.426 1.00 0.00 O ATOM 131 CB CYS A 8 6.253 -7.930 -5.722 1.00 0.00 C ATOM 132 SG CYS A 8 7.513 -6.656 -5.992 1.00 0.00 S ATOM 0 H CYS A 8 4.246 -9.451 -5.523 1.00 0.00 H new ATOM 0 HA CYS A 8 4.627 -6.577 -5.775 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.215 -8.163 -4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.562 -8.840 -6.236 1.00 0.00 H new ATOM 0 HG CYS A 8 7.428 -5.756 -5.057 1.00 0.00 H new ATOM 137 N PRO A 9 4.443 -6.288 -8.226 1.00 0.00 N ATOM 138 CA PRO A 9 4.546 -5.952 -9.668 1.00 0.00 C ATOM 139 C PRO A 9 5.979 -5.926 -10.193 1.00 0.00 C ATOM 140 O PRO A 9 6.208 -5.703 -11.381 1.00 0.00 O ATOM 141 CB PRO A 9 3.820 -4.627 -9.860 1.00 0.00 C ATOM 142 CG PRO A 9 3.405 -4.103 -8.517 1.00 0.00 C ATOM 143 CD PRO A 9 3.629 -5.241 -7.536 1.00 0.00 C ATOM 0 HA PRO A 9 4.080 -6.737 -10.264 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.470 -3.910 -10.360 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.947 -4.764 -10.498 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.994 -3.228 -8.241 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.360 -3.794 -8.525 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.145 -4.881 -6.646 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.676 -5.654 -7.207 1.00 0.00 H new ATOM 151 N ALA A 10 6.927 -5.997 -9.266 1.00 0.00 N ATOM 152 CA ALA A 10 8.331 -5.775 -9.579 1.00 0.00 C ATOM 153 C ALA A 10 9.044 -7.107 -9.796 1.00 0.00 C ATOM 154 O ALA A 10 9.435 -7.436 -10.913 1.00 0.00 O ATOM 155 CB ALA A 10 9.000 -4.966 -8.472 1.00 0.00 C ATOM 0 H ALA A 10 6.745 -6.208 -8.285 1.00 0.00 H new ATOM 0 HA ALA A 10 8.399 -5.202 -10.504 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.050 -4.808 -8.720 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.501 -4.002 -8.374 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.928 -5.509 -7.530 1.00 0.00 H new ATOM 161 N CYS A 11 9.300 -7.808 -8.694 1.00 0.00 N ATOM 162 CA CYS A 11 10.219 -8.935 -8.700 1.00 0.00 C ATOM 163 C CYS A 11 9.523 -10.223 -9.122 1.00 0.00 C ATOM 164 O CYS A 11 10.141 -11.295 -9.120 1.00 0.00 O ATOM 165 CB CYS A 11 10.971 -9.060 -7.385 1.00 0.00 C ATOM 166 SG CYS A 11 9.976 -9.416 -5.922 1.00 0.00 S ATOM 0 H CYS A 11 8.881 -7.612 -7.785 1.00 0.00 H new ATOM 0 HA CYS A 11 10.978 -8.740 -9.457 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.716 -9.848 -7.491 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.513 -8.130 -7.212 1.00 0.00 H new ATOM 0 HG CYS A 11 9.100 -8.471 -5.753 1.00 0.00 H new ATOM 171 N GLU A 12 8.200 -10.164 -9.210 1.00 0.00 N ATOM 172 CA GLU A 12 7.353 -11.354 -9.185 1.00 0.00 C ATOM 173 C GLU A 12 7.559 -12.120 -7.880 1.00 0.00 C ATOM 174 O GLU A 12 7.767 -13.334 -7.875 1.00 0.00 O ATOM 175 CB GLU A 12 7.668 -12.186 -10.416 1.00 0.00 C ATOM 176 CG GLU A 12 6.799 -13.398 -10.632 1.00 0.00 C ATOM 177 CD GLU A 12 6.495 -13.793 -12.050 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.501 -14.247 -12.636 1.00 0.00 O ATOM 179 OE2 GLU A 12 5.437 -13.561 -12.610 1.00 0.00 O ATOM 0 H GLU A 12 7.682 -9.290 -9.301 1.00 0.00 H new ATOM 0 HA GLU A 12 6.297 -11.085 -9.216 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.588 -11.545 -11.294 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.706 -12.514 -10.353 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.278 -14.246 -10.142 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.852 -13.228 -10.120 1.00 0.00 H new ATOM 186 N SER A 13 7.287 -11.434 -6.771 1.00 0.00 N ATOM 187 CA SER A 13 7.025 -12.093 -5.495 1.00 0.00 C ATOM 188 C SER A 13 5.523 -12.173 -5.242 1.00 0.00 C ATOM 189 O SER A 13 4.739 -11.457 -5.862 1.00 0.00 O ATOM 190 CB SER A 13 7.744 -11.398 -4.349 1.00 0.00 C ATOM 191 OG SER A 13 7.376 -10.034 -4.255 1.00 0.00 O ATOM 0 H SER A 13 7.242 -10.416 -6.732 1.00 0.00 H new ATOM 0 HA SER A 13 7.419 -13.108 -5.549 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.511 -11.904 -3.412 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.822 -11.476 -4.494 1.00 0.00 H new ATOM 0 HG SER A 13 8.080 -9.477 -4.648 1.00 0.00 H new ATOM 197 N ALA A 14 5.157 -12.971 -4.246 1.00 0.00 N ATOM 198 CA ALA A 14 3.775 -13.053 -3.792 1.00 0.00 C ATOM 199 C ALA A 14 3.590 -12.411 -2.419 1.00 0.00 C ATOM 200 O ALA A 14 2.470 -12.318 -1.914 1.00 0.00 O ATOM 201 CB ALA A 14 3.327 -14.510 -3.764 1.00 0.00 C ATOM 0 H ALA A 14 5.802 -13.573 -3.735 1.00 0.00 H new ATOM 0 HA ALA A 14 3.155 -12.497 -4.496 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.293 -14.566 -3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.403 -14.933 -4.766 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.964 -15.074 -3.083 1.00 0.00 H new ATOM 207 N GLU A 15 4.702 -12.020 -1.812 1.00 0.00 N ATOM 208 CA GLU A 15 4.711 -11.630 -0.407 1.00 0.00 C ATOM 209 C GLU A 15 4.922 -10.120 -0.284 1.00 0.00 C ATOM 210 O GLU A 15 6.055 -9.655 -0.175 1.00 0.00 O ATOM 211 CB GLU A 15 5.820 -12.410 0.287 1.00 0.00 C ATOM 212 CG GLU A 15 5.503 -13.842 0.626 1.00 0.00 C ATOM 213 CD GLU A 15 4.551 -14.097 1.761 1.00 0.00 C ATOM 214 OE1 GLU A 15 3.358 -14.015 1.398 1.00 0.00 O ATOM 215 OE2 GLU A 15 4.896 -14.484 2.864 1.00 0.00 O ATOM 0 H GLU A 15 5.611 -11.964 -2.271 1.00 0.00 H new ATOM 0 HA GLU A 15 3.757 -11.860 0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.703 -12.395 -0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.083 -11.889 1.207 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.095 -14.316 -0.267 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.441 -14.348 0.855 1.00 0.00 H new ATOM 222 N LEU A 16 3.818 -9.409 -0.088 1.00 0.00 N ATOM 223 CA LEU A 16 3.861 -8.009 0.310 1.00 0.00 C ATOM 224 C LEU A 16 3.505 -7.865 1.787 1.00 0.00 C ATOM 225 O LEU A 16 3.266 -8.852 2.478 1.00 0.00 O ATOM 226 CB LEU A 16 2.936 -7.221 -0.630 1.00 0.00 C ATOM 227 CG LEU A 16 3.159 -7.398 -2.122 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.237 -6.490 -2.924 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.616 -7.079 -2.440 1.00 0.00 C ATOM 0 H LEU A 16 2.876 -9.783 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 16 4.866 -7.598 0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.907 -7.500 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.037 -6.161 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 16 2.932 -8.428 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.418 -6.637 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.199 -6.732 -2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.433 -5.450 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.790 -7.202 -3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.834 -6.050 -2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.266 -7.756 -1.886 1.00 0.00 H new ATOM 241 N ILE A 17 3.613 -6.636 2.279 1.00 0.00 N ATOM 242 CA ILE A 17 3.519 -6.361 3.704 1.00 0.00 C ATOM 243 C ILE A 17 3.232 -4.881 3.944 1.00 0.00 C ATOM 244 O ILE A 17 3.782 -4.017 3.265 1.00 0.00 O ATOM 245 CB ILE A 17 4.835 -6.826 4.438 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.063 -6.375 3.608 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.851 -8.341 4.729 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.420 -6.913 4.125 1.00 0.00 C ATOM 0 H ILE A 17 3.767 -5.808 1.704 1.00 0.00 H new ATOM 0 HA ILE A 17 2.688 -6.929 4.122 1.00 0.00 H new ATOM 0 HB ILE A 17 4.873 -6.349 5.417 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.927 -6.699 2.576 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.099 -5.286 3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.780 -8.605 5.235 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.005 -8.598 5.366 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.780 -8.892 3.791 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.224 -6.548 3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.583 -6.567 5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.409 -8.003 4.108 1.00 0.00 H new ATOM 260 N TYR A 18 2.258 -4.624 4.808 1.00 0.00 N ATOM 261 CA TYR A 18 1.728 -3.281 4.997 1.00 0.00 C ATOM 262 C TYR A 18 2.512 -2.548 6.082 1.00 0.00 C ATOM 263 O TYR A 18 3.002 -3.167 7.027 1.00 0.00 O ATOM 264 CB TYR A 18 0.224 -3.321 5.339 1.00 0.00 C ATOM 265 CG TYR A 18 -0.484 -1.995 5.183 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.191 -0.933 6.037 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.476 -1.807 4.217 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.872 0.277 5.951 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.155 -0.594 4.103 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.854 0.443 4.984 1.00 0.00 C ATOM 271 OH TYR A 18 -2.475 1.658 4.903 1.00 0.00 O ATOM 0 H TYR A 18 1.817 -5.334 5.392 1.00 0.00 H new ATOM 0 HA TYR A 18 1.841 -2.735 4.060 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.263 -4.057 4.699 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.106 -3.664 6.367 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.582 -1.052 6.782 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.722 -2.617 3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.638 1.082 6.632 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.907 -0.460 3.339 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.140 1.638 4.183 1.00 0.00 H new ATOM 281 N ASP A 19 2.835 -1.291 5.793 1.00 0.00 N ATOM 282 CA ASP A 19 3.631 -0.473 6.690 1.00 0.00 C ATOM 283 C ASP A 19 2.732 0.576 7.377 1.00 0.00 C ATOM 284 O ASP A 19 2.441 1.645 6.819 1.00 0.00 O ATOM 285 CB ASP A 19 4.847 0.128 5.997 1.00 0.00 C ATOM 286 CG ASP A 19 6.157 -0.514 6.414 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.179 -1.764 6.435 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.156 0.180 6.652 1.00 0.00 O ATOM 0 H ASP A 19 2.553 -0.817 4.935 1.00 0.00 H new ATOM 0 HA ASP A 19 4.045 -1.110 7.472 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.728 0.026 4.918 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.889 1.195 6.214 1.00 0.00 H new ATOM 293 N PRO A 20 2.225 0.206 8.570 1.00 0.00 N ATOM 294 CA PRO A 20 1.222 1.021 9.299 1.00 0.00 C ATOM 295 C PRO A 20 1.741 2.396 9.717 1.00 0.00 C ATOM 296 O PRO A 20 0.997 3.202 10.274 1.00 0.00 O ATOM 297 CB PRO A 20 0.754 0.182 10.482 1.00 0.00 C ATOM 298 CG PRO A 20 1.346 -1.191 10.360 1.00 0.00 C ATOM 299 CD PRO A 20 2.435 -1.079 9.301 1.00 0.00 C ATOM 0 HA PRO A 20 0.386 1.257 8.640 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.062 0.645 11.419 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.334 0.125 10.498 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.759 -1.525 11.312 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.589 -1.919 10.068 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.422 -1.099 9.763 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.388 -1.923 8.613 1.00 0.00 H new ATOM 307 N GLU A 21 3.066 2.518 9.702 1.00 0.00 N ATOM 308 CA GLU A 21 3.729 3.737 10.149 1.00 0.00 C ATOM 309 C GLU A 21 3.437 4.880 9.178 1.00 0.00 C ATOM 310 O GLU A 21 2.893 5.911 9.571 1.00 0.00 O ATOM 311 CB GLU A 21 5.223 3.449 10.244 1.00 0.00 C ATOM 312 CG GLU A 21 5.726 3.037 11.601 1.00 0.00 C ATOM 313 CD GLU A 21 6.663 3.975 12.313 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.237 4.902 11.770 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.651 3.797 13.550 1.00 0.00 O ATOM 0 H GLU A 21 3.701 1.786 9.384 1.00 0.00 H new ATOM 0 HA GLU A 21 3.358 4.045 11.127 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.468 2.661 9.532 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.766 4.341 9.931 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.861 2.874 12.244 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.230 2.076 11.495 1.00 0.00 H new ATOM 322 N ARG A 22 3.554 4.565 7.890 1.00 0.00 N ATOM 323 CA ARG A 22 3.329 5.550 6.842 1.00 0.00 C ATOM 324 C ARG A 22 1.944 5.367 6.227 1.00 0.00 C ATOM 325 O ARG A 22 1.456 6.236 5.508 1.00 0.00 O ATOM 326 CB ARG A 22 4.399 5.465 5.744 1.00 0.00 C ATOM 327 CG ARG A 22 5.714 6.148 6.087 1.00 0.00 C ATOM 328 CD ARG A 22 6.747 5.166 6.527 1.00 0.00 C ATOM 329 NE ARG A 22 7.976 5.278 5.756 1.00 0.00 N ATOM 330 CZ ARG A 22 8.798 6.327 5.838 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.451 7.433 6.489 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.973 6.283 5.209 1.00 0.00 N ATOM 0 H ARG A 22 3.803 3.636 7.550 1.00 0.00 H new ATOM 0 HA ARG A 22 3.394 6.536 7.303 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.596 4.415 5.527 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.001 5.910 4.832 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.078 6.694 5.217 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.548 6.881 6.877 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.967 5.322 7.583 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.350 4.156 6.430 1.00 0.00 H new ATOM 0 HE ARG A 22 8.222 4.518 5.122 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.538 7.494 6.941 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.097 8.221 6.537 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.234 5.455 4.674 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.611 7.077 5.263 1.00 0.00 H new ATOM 346 N GLY A 23 1.407 4.162 6.385 1.00 0.00 N ATOM 347 CA GLY A 23 0.211 3.749 5.665 1.00 0.00 C ATOM 348 C GLY A 23 0.584 3.161 4.307 1.00 0.00 C ATOM 349 O GLY A 23 -0.017 3.496 3.288 1.00 0.00 O ATOM 0 H GLY A 23 1.786 3.451 7.010 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.337 3.010 6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.452 4.603 5.529 1.00 0.00 H new ATOM 353 N GLU A 24 1.653 2.373 4.301 1.00 0.00 N ATOM 354 CA GLU A 24 2.272 1.923 3.059 1.00 0.00 C ATOM 355 C GLU A 24 1.916 0.456 2.802 1.00 0.00 C ATOM 356 O GLU A 24 1.551 -0.269 3.726 1.00 0.00 O ATOM 357 CB GLU A 24 3.777 2.118 3.190 1.00 0.00 C ATOM 358 CG GLU A 24 4.521 2.367 1.905 1.00 0.00 C ATOM 359 CD GLU A 24 4.936 3.779 1.602 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.841 4.360 2.175 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.354 4.232 0.592 1.00 0.00 O ATOM 0 H GLU A 24 2.111 2.031 5.146 1.00 0.00 H new ATOM 0 HA GLU A 24 1.906 2.499 2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.958 2.958 3.861 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.199 1.233 3.666 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.418 1.748 1.911 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.897 2.017 1.083 1.00 0.00 H new ATOM 368 N ILE A 25 2.236 -0.002 1.597 1.00 0.00 N ATOM 369 CA ILE A 25 2.297 -1.428 1.303 1.00 0.00 C ATOM 370 C ILE A 25 3.522 -1.740 0.446 1.00 0.00 C ATOM 371 O ILE A 25 3.709 -1.151 -0.618 1.00 0.00 O ATOM 372 CB ILE A 25 0.965 -1.902 0.611 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.247 -1.270 1.346 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.853 -3.440 0.526 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.621 0.150 0.855 1.00 0.00 C ATOM 0 H ILE A 25 2.459 0.599 0.803 1.00 0.00 H new ATOM 0 HA ILE A 25 2.397 -1.981 2.237 1.00 0.00 H new ATOM 0 HB ILE A 25 0.974 -1.556 -0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.111 -1.923 1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.028 -1.227 2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.085 -3.710 0.040 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.688 -3.834 -0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.876 -3.863 1.531 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.477 0.517 1.421 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.226 0.821 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.875 0.114 -0.204 1.00 0.00 H new ATOM 387 N VAL A 26 4.431 -2.520 1.020 1.00 0.00 N ATOM 388 CA VAL A 26 5.745 -2.736 0.434 1.00 0.00 C ATOM 389 C VAL A 26 5.908 -4.205 0.035 1.00 0.00 C ATOM 390 O VAL A 26 5.206 -5.071 0.558 1.00 0.00 O ATOM 391 CB VAL A 26 6.857 -2.242 1.380 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.211 -2.133 0.687 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.487 -0.929 2.053 1.00 0.00 C ATOM 0 H VAL A 26 4.278 -3.016 1.898 1.00 0.00 H new ATOM 0 HA VAL A 26 5.836 -2.145 -0.477 1.00 0.00 H new ATOM 0 HB VAL A 26 6.952 -3.003 2.155 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.957 -1.781 1.399 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.505 -3.111 0.307 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.140 -1.429 -0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.298 -0.616 2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.321 -0.165 1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.577 -1.064 2.637 1.00 0.00 H new ATOM 403 N CYS A 27 7.013 -4.478 -0.646 1.00 0.00 N ATOM 404 CA CYS A 27 7.479 -5.845 -0.859 1.00 0.00 C ATOM 405 C CYS A 27 8.165 -6.365 0.401 1.00 0.00 C ATOM 406 O CYS A 27 8.889 -5.630 1.072 1.00 0.00 O ATOM 407 CB CYS A 27 8.392 -5.916 -2.076 1.00 0.00 C ATOM 408 SG CYS A 27 8.781 -7.587 -2.652 1.00 0.00 S ATOM 0 H CYS A 27 7.609 -3.764 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 27 6.623 -6.489 -1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.924 -5.367 -2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.325 -5.404 -1.841 1.00 0.00 H new ATOM 0 HG CYS A 27 8.496 -7.688 -3.916 1.00 0.00 H new ATOM 413 N ALA A 28 8.092 -7.680 0.583 1.00 0.00 N ATOM 414 CA ALA A 28 8.853 -8.361 1.620 1.00 0.00 C ATOM 415 C ALA A 28 10.172 -8.884 1.053 1.00 0.00 C ATOM 416 O ALA A 28 10.731 -9.854 1.563 1.00 0.00 O ATOM 417 CB ALA A 28 8.029 -9.495 2.223 1.00 0.00 C ATOM 0 H ALA A 28 7.508 -8.298 0.020 1.00 0.00 H new ATOM 0 HA ALA A 28 9.083 -7.650 2.413 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.611 -9.996 2.997 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.117 -9.089 2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.770 -10.211 1.443 1.00 0.00 H new ATOM 423 N LYS A 29 10.500 -8.399 -0.141 1.00 0.00 N ATOM 424 CA LYS A 29 11.674 -8.862 -0.864 1.00 0.00 C ATOM 425 C LYS A 29 12.518 -7.679 -1.329 1.00 0.00 C ATOM 426 O LYS A 29 13.589 -7.418 -0.780 1.00 0.00 O ATOM 427 CB LYS A 29 11.302 -9.715 -2.077 1.00 0.00 C ATOM 428 CG LYS A 29 12.028 -11.060 -2.136 1.00 0.00 C ATOM 429 CD LYS A 29 11.559 -12.037 -1.074 1.00 0.00 C ATOM 430 CE LYS A 29 10.924 -13.259 -1.593 1.00 0.00 C ATOM 431 NZ LYS A 29 11.897 -14.377 -1.693 1.00 0.00 N ATOM 0 H LYS A 29 9.964 -7.681 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 29 12.247 -9.479 -0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.227 -9.894 -2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.523 -9.154 -2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.879 -11.504 -3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.099 -10.893 -2.020 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.414 -12.322 -0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.852 -11.528 -0.419 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.101 -13.549 -0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.496 -13.059 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.417 -15.223 -2.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.669 -14.109 -2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.287 -14.583 -0.751 1.00 0.00 H new ATOM 445 N CYS A 30 12.092 -7.053 -2.424 1.00 0.00 N ATOM 446 CA CYS A 30 12.992 -6.228 -3.228 1.00 0.00 C ATOM 447 C CYS A 30 13.105 -4.818 -2.670 1.00 0.00 C ATOM 448 O CYS A 30 13.852 -3.991 -3.204 1.00 0.00 O ATOM 449 CB CYS A 30 12.615 -6.261 -4.700 1.00 0.00 C ATOM 450 SG CYS A 30 10.972 -5.625 -5.107 1.00 0.00 S ATOM 0 H CYS A 30 11.135 -7.100 -2.774 1.00 0.00 H new ATOM 0 HA CYS A 30 13.991 -6.660 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.355 -5.687 -5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.682 -7.291 -5.050 1.00 0.00 H new ATOM 0 HG CYS A 30 10.082 -6.215 -4.365 1.00 0.00 H new ATOM 455 N GLY A 31 12.172 -4.480 -1.777 1.00 0.00 N ATOM 456 CA GLY A 31 12.149 -3.160 -1.166 1.00 0.00 C ATOM 457 C GLY A 31 10.968 -2.331 -1.678 1.00 0.00 C ATOM 458 O GLY A 31 10.899 -1.127 -1.403 1.00 0.00 O ATOM 0 H GLY A 31 11.427 -5.103 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.084 -3.259 -0.083 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.082 -2.640 -1.383 1.00 0.00 H new ATOM 462 N TYR A 32 10.328 -2.868 -2.715 1.00 0.00 N ATOM 463 CA TYR A 32 9.412 -2.105 -3.548 1.00 0.00 C ATOM 464 C TYR A 32 8.137 -1.780 -2.769 1.00 0.00 C ATOM 465 O TYR A 32 7.337 -2.669 -2.485 1.00 0.00 O ATOM 466 CB TYR A 32 9.080 -2.864 -4.850 1.00 0.00 C ATOM 467 CG TYR A 32 8.077 -2.167 -5.742 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.504 -1.244 -6.698 1.00 0.00 C ATOM 469 CD2 TYR A 32 6.721 -2.499 -5.711 1.00 0.00 C ATOM 470 CE1 TYR A 32 7.612 -0.655 -7.587 1.00 0.00 C ATOM 471 CE2 TYR A 32 5.811 -1.912 -6.589 1.00 0.00 C ATOM 472 CZ TYR A 32 6.270 -1.005 -7.543 1.00 0.00 C ATOM 473 OH TYR A 32 5.431 -0.449 -8.468 1.00 0.00 O ATOM 0 H TYR A 32 10.432 -3.842 -2.998 1.00 0.00 H new ATOM 0 HA TYR A 32 9.899 -1.170 -3.825 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.002 -3.018 -5.411 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.695 -3.851 -4.593 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.550 -0.982 -6.748 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.370 -3.225 -4.993 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.961 0.070 -8.307 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.761 -2.157 -6.531 1.00 0.00 H new ATOM 0 HH TYR A 32 4.520 -0.781 -8.324 1.00 0.00 H new ATOM 483 N VAL A 33 7.881 -0.485 -2.602 1.00 0.00 N ATOM 484 CA VAL A 33 6.550 -0.009 -2.249 1.00 0.00 C ATOM 485 C VAL A 33 5.616 -0.125 -3.461 1.00 0.00 C ATOM 486 O VAL A 33 6.018 0.193 -4.581 1.00 0.00 O ATOM 487 CB VAL A 33 6.602 1.412 -1.662 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.213 1.967 -1.352 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.495 1.485 -0.434 1.00 0.00 C ATOM 0 H VAL A 33 8.579 0.252 -2.706 1.00 0.00 H new ATOM 0 HA VAL A 33 6.140 -0.641 -1.461 1.00 0.00 H new ATOM 0 HB VAL A 33 7.040 2.042 -2.436 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.306 2.972 -0.940 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.623 2.004 -2.268 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.717 1.322 -0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.504 2.505 -0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.113 0.812 0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.509 1.190 -0.703 1.00 0.00 H new ATOM 499 N ILE A 34 4.328 -0.222 -3.154 1.00 0.00 N ATOM 500 CA ILE A 34 3.271 0.036 -4.131 1.00 0.00 C ATOM 501 C ILE A 34 2.572 1.348 -3.794 1.00 0.00 C ATOM 502 O ILE A 34 2.707 2.339 -4.510 1.00 0.00 O ATOM 503 CB ILE A 34 2.291 -1.194 -4.173 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.044 -2.402 -4.803 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.955 -0.912 -4.885 1.00 0.00 C ATOM 506 CD1 ILE A 34 2.914 -3.721 -4.008 1.00 0.00 C ATOM 0 H ILE A 34 3.986 -0.480 -2.228 1.00 0.00 H new ATOM 0 HA ILE A 34 3.687 0.149 -5.132 1.00 0.00 H new ATOM 0 HB ILE A 34 1.999 -1.424 -3.148 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.667 -2.562 -5.813 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.100 -2.149 -4.893 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.338 -1.810 -4.870 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.433 -0.104 -4.372 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.147 -0.621 -5.918 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.468 -4.509 -4.518 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.318 -3.583 -3.005 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.863 -4.003 -3.940 1.00 0.00 H new ATOM 518 N GLU A 35 1.751 1.306 -2.750 1.00 0.00 N ATOM 519 CA GLU A 35 0.826 2.395 -2.454 1.00 0.00 C ATOM 520 C GLU A 35 1.303 3.167 -1.224 1.00 0.00 C ATOM 521 O GLU A 35 1.303 2.637 -0.115 1.00 0.00 O ATOM 522 CB GLU A 35 -0.555 1.790 -2.239 1.00 0.00 C ATOM 523 CG GLU A 35 -1.485 1.840 -3.422 1.00 0.00 C ATOM 524 CD GLU A 35 -1.464 3.079 -4.274 1.00 0.00 C ATOM 525 OE1 GLU A 35 -1.901 4.158 -3.917 1.00 0.00 O ATOM 526 OE2 GLU A 35 -0.834 2.904 -5.339 1.00 0.00 O ATOM 0 H GLU A 35 1.707 0.527 -2.093 1.00 0.00 H new ATOM 0 HA GLU A 35 0.782 3.105 -3.280 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.432 0.749 -1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.031 2.306 -1.405 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.259 0.988 -4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.502 1.702 -3.055 1.00 0.00 H new