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 110:sc= -1.88! USER MOD Set 1.2: A 11 CYS SG : rot -54:sc= 0.827 USER MOD Set 1.3: A 13 SER OG : rot -98:sc= 1.01 USER MOD Set 1.4: A 27 CYS SG : rot 148:sc= 0.926 USER MOD Set 1.5: A 30 CYS SG : rot -52:sc= -0.433 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 0.156 -8.277 -5.365 1.00 0.00 N ATOM 112 CA VAL A 7 1.415 -8.860 -5.802 1.00 0.00 C ATOM 113 C VAL A 7 2.475 -7.773 -5.984 1.00 0.00 C ATOM 114 O VAL A 7 2.157 -6.583 -5.975 1.00 0.00 O ATOM 115 CB VAL A 7 1.207 -9.726 -7.060 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.142 -10.798 -6.863 1.00 0.00 C ATOM 117 CG2 VAL A 7 0.903 -8.878 -8.285 1.00 0.00 C ATOM 0 HA VAL A 7 1.790 -9.530 -5.028 1.00 0.00 H new ATOM 0 HB VAL A 7 2.152 -10.241 -7.233 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.036 -11.379 -7.779 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.437 -11.458 -6.047 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.810 -10.325 -6.621 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.763 -9.526 -9.150 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.006 -8.302 -8.112 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.734 -8.198 -8.472 1.00 0.00 H new ATOM 127 N CYS A 8 3.624 -8.208 -6.502 1.00 0.00 N ATOM 128 CA CYS A 8 4.699 -7.298 -6.864 1.00 0.00 C ATOM 129 C CYS A 8 4.853 -7.280 -8.405 1.00 0.00 C ATOM 130 O CYS A 8 5.539 -8.140 -8.986 1.00 0.00 O ATOM 131 CB CYS A 8 6.009 -7.697 -6.198 1.00 0.00 C ATOM 132 SG CYS A 8 7.327 -6.459 -6.308 1.00 0.00 S ATOM 0 H CYS A 8 3.830 -9.191 -6.679 1.00 0.00 H new ATOM 0 HA CYS A 8 4.447 -6.298 -6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.816 -7.908 -5.146 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.362 -8.624 -6.650 1.00 0.00 H new ATOM 0 HG CYS A 8 7.539 -5.945 -5.133 1.00 0.00 H new ATOM 137 N PRO A 9 4.516 -6.105 -8.982 1.00 0.00 N ATOM 138 CA PRO A 9 4.805 -5.799 -10.405 1.00 0.00 C ATOM 139 C PRO A 9 6.295 -5.761 -10.735 1.00 0.00 C ATOM 140 O PRO A 9 6.679 -5.604 -11.892 1.00 0.00 O ATOM 141 CB PRO A 9 4.095 -4.487 -10.718 1.00 0.00 C ATOM 142 CG PRO A 9 3.167 -4.167 -9.582 1.00 0.00 C ATOM 143 CD PRO A 9 3.613 -5.053 -8.427 1.00 0.00 C ATOM 0 HA PRO A 9 4.432 -6.602 -11.040 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.821 -3.685 -10.852 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.538 -4.571 -11.651 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.226 -3.112 -9.313 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.131 -4.369 -9.853 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.132 -4.463 -7.672 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.751 -5.508 -7.939 1.00 0.00 H new ATOM 151 N ALA A 10 7.100 -5.653 -9.680 1.00 0.00 N ATOM 152 CA ALA A 10 8.547 -5.576 -9.827 1.00 0.00 C ATOM 153 C ALA A 10 9.135 -6.968 -10.034 1.00 0.00 C ATOM 154 O ALA A 10 9.560 -7.317 -11.133 1.00 0.00 O ATOM 155 CB ALA A 10 9.170 -4.885 -8.619 1.00 0.00 C ATOM 0 H ALA A 10 6.772 -5.617 -8.715 1.00 0.00 H new ATOM 0 HA ALA A 10 8.779 -4.979 -10.709 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.252 -4.836 -8.746 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.769 -3.875 -8.530 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.935 -5.449 -7.716 1.00 0.00 H new ATOM 161 N CYS A 11 9.169 -7.748 -8.956 1.00 0.00 N ATOM 162 CA CYS A 11 9.960 -8.971 -8.926 1.00 0.00 C ATOM 163 C CYS A 11 9.150 -10.175 -9.386 1.00 0.00 C ATOM 164 O CYS A 11 9.659 -11.301 -9.412 1.00 0.00 O ATOM 165 CB CYS A 11 10.635 -9.176 -7.581 1.00 0.00 C ATOM 166 SG CYS A 11 9.545 -9.420 -6.165 1.00 0.00 S ATOM 0 H CYS A 11 8.658 -7.554 -8.095 1.00 0.00 H new ATOM 0 HA CYS A 11 10.769 -8.860 -9.648 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.294 -10.041 -7.658 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.267 -8.311 -7.381 1.00 0.00 H new ATOM 0 HG CYS A 11 8.701 -8.434 -6.092 1.00 0.00 H new ATOM 171 N GLU A 12 7.843 -9.978 -9.512 1.00 0.00 N ATOM 172 CA GLU A 12 6.885 -11.072 -9.596 1.00 0.00 C ATOM 173 C GLU A 12 6.966 -11.944 -8.342 1.00 0.00 C ATOM 174 O GLU A 12 6.948 -13.174 -8.422 1.00 0.00 O ATOM 175 CB GLU A 12 7.162 -11.854 -10.870 1.00 0.00 C ATOM 176 CG GLU A 12 6.447 -11.374 -12.107 1.00 0.00 C ATOM 177 CD GLU A 12 5.952 -12.413 -13.072 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.368 -13.353 -12.492 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.188 -12.399 -14.268 1.00 0.00 O ATOM 0 H GLU A 12 7.417 -9.052 -9.559 1.00 0.00 H new ATOM 0 HA GLU A 12 5.865 -10.691 -9.641 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.235 -11.830 -11.062 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.892 -12.896 -10.699 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.593 -10.776 -11.790 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.120 -10.708 -12.647 1.00 0.00 H new ATOM 186 N SER A 13 6.789 -11.295 -7.191 1.00 0.00 N ATOM 187 CA SER A 13 6.430 -11.986 -5.959 1.00 0.00 C ATOM 188 C SER A 13 4.992 -11.660 -5.567 1.00 0.00 C ATOM 189 O SER A 13 4.293 -10.941 -6.278 1.00 0.00 O ATOM 190 CB SER A 13 7.397 -11.661 -4.829 1.00 0.00 C ATOM 191 OG SER A 13 7.177 -10.360 -4.314 1.00 0.00 O ATOM 0 H SER A 13 6.890 -10.285 -7.089 1.00 0.00 H new ATOM 0 HA SER A 13 6.503 -13.058 -6.142 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.283 -12.394 -4.030 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.422 -11.741 -5.192 1.00 0.00 H new ATOM 0 HG SER A 13 7.815 -9.736 -4.719 1.00 0.00 H new ATOM 197 N ALA A 14 4.658 -12.001 -4.324 1.00 0.00 N ATOM 198 CA ALA A 14 3.305 -11.802 -3.818 1.00 0.00 C ATOM 199 C ALA A 14 3.309 -11.364 -2.353 1.00 0.00 C ATOM 200 O ALA A 14 2.248 -11.116 -1.775 1.00 0.00 O ATOM 201 CB ALA A 14 2.497 -13.083 -3.987 1.00 0.00 C ATOM 0 H ALA A 14 5.304 -12.415 -3.652 1.00 0.00 H new ATOM 0 HA ALA A 14 2.842 -11.003 -4.397 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.487 -12.929 -3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.451 -13.348 -5.043 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.974 -13.890 -3.431 1.00 0.00 H new ATOM 207 N GLU A 15 4.453 -11.580 -1.710 1.00 0.00 N ATOM 208 CA GLU A 15 4.607 -11.261 -0.298 1.00 0.00 C ATOM 209 C GLU A 15 4.899 -9.768 -0.126 1.00 0.00 C ATOM 210 O GLU A 15 6.019 -9.323 -0.387 1.00 0.00 O ATOM 211 CB GLU A 15 5.738 -12.116 0.259 1.00 0.00 C ATOM 212 CG GLU A 15 5.637 -13.593 -0.012 1.00 0.00 C ATOM 213 CD GLU A 15 5.202 -14.483 1.120 1.00 0.00 C ATOM 214 OE1 GLU A 15 3.959 -14.495 1.251 1.00 0.00 O ATOM 215 OE2 GLU A 15 5.970 -14.985 1.923 1.00 0.00 O ATOM 0 H GLU A 15 5.286 -11.975 -2.146 1.00 0.00 H new ATOM 0 HA GLU A 15 3.689 -11.477 0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.679 -11.754 -0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.784 -11.966 1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.940 -13.736 -0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.612 -13.939 -0.355 1.00 0.00 H new ATOM 222 N LEU A 16 4.032 -9.118 0.650 1.00 0.00 N ATOM 223 CA LEU A 16 4.181 -7.700 0.935 1.00 0.00 C ATOM 224 C LEU A 16 3.905 -7.420 2.411 1.00 0.00 C ATOM 225 O LEU A 16 3.423 -8.290 3.136 1.00 0.00 O ATOM 226 CB LEU A 16 3.263 -6.925 -0.024 1.00 0.00 C ATOM 227 CG LEU A 16 3.234 -7.384 -1.471 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.363 -6.467 -2.318 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.661 -7.395 -2.010 1.00 0.00 C ATOM 0 H LEU A 16 3.222 -9.554 1.090 1.00 0.00 H new ATOM 0 HA LEU A 16 5.204 -7.365 0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.247 -6.973 0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.562 -5.877 -0.007 1.00 0.00 H new ATOM 0 HG LEU A 16 2.807 -8.386 -1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.360 -6.819 -3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.344 -6.472 -1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.760 -5.453 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.655 -7.723 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.081 -6.391 -1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.269 -8.079 -1.417 1.00 0.00 H new ATOM 241 N ILE A 17 4.392 -6.273 2.871 1.00 0.00 N ATOM 242 CA ILE A 17 4.442 -5.970 4.295 1.00 0.00 C ATOM 243 C ILE A 17 3.987 -4.537 4.549 1.00 0.00 C ATOM 244 O ILE A 17 4.328 -3.625 3.798 1.00 0.00 O ATOM 245 CB ILE A 17 5.893 -6.230 4.856 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.926 -5.542 3.925 1.00 0.00 C ATOM 247 CG2 ILE A 17 6.195 -7.730 5.055 1.00 0.00 C ATOM 248 CD1 ILE A 17 8.404 -5.836 4.280 1.00 0.00 C ATOM 0 H ILE A 17 4.760 -5.533 2.273 1.00 0.00 H new ATOM 0 HA ILE A 17 3.757 -6.631 4.826 1.00 0.00 H new ATOM 0 HB ILE A 17 5.963 -5.792 5.852 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.741 -5.861 2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.765 -4.464 3.958 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.207 -7.849 5.443 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.483 -8.154 5.763 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.109 -8.248 4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.057 -5.316 3.579 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.611 -5.491 5.293 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.587 -6.909 4.218 1.00 0.00 H new ATOM 260 N TYR A 18 3.094 -4.387 5.522 1.00 0.00 N ATOM 261 CA TYR A 18 2.384 -3.133 5.730 1.00 0.00 C ATOM 262 C TYR A 18 3.179 -2.220 6.659 1.00 0.00 C ATOM 263 O TYR A 18 3.528 -2.605 7.773 1.00 0.00 O ATOM 264 CB TYR A 18 0.967 -3.385 6.290 1.00 0.00 C ATOM 265 CG TYR A 18 -0.036 -2.307 5.951 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.729 -2.340 4.742 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.290 -1.246 6.825 1.00 0.00 C ATOM 268 CE1 TYR A 18 -1.679 -1.375 4.423 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.231 -0.267 6.519 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.939 -0.348 5.320 1.00 0.00 C ATOM 271 OH TYR A 18 -2.915 0.553 4.998 1.00 0.00 O ATOM 0 H TYR A 18 2.845 -5.124 6.182 1.00 0.00 H new ATOM 0 HA TYR A 18 2.278 -2.637 4.765 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.602 -4.338 5.907 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.029 -3.480 7.374 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.524 -3.132 4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.254 -1.185 7.756 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.210 -1.425 3.484 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.411 0.548 7.204 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.995 1.218 5.713 1.00 0.00 H new ATOM 281 N ASP A 19 3.308 -0.962 6.249 1.00 0.00 N ATOM 282 CA ASP A 19 3.823 0.085 7.114 1.00 0.00 C ATOM 283 C ASP A 19 2.674 1.032 7.524 1.00 0.00 C ATOM 284 O ASP A 19 2.420 2.058 6.874 1.00 0.00 O ATOM 285 CB ASP A 19 5.016 0.805 6.501 1.00 0.00 C ATOM 286 CG ASP A 19 6.242 0.811 7.394 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.315 1.741 8.226 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.096 -0.082 7.305 1.00 0.00 O ATOM 0 H ASP A 19 3.059 -0.644 5.312 1.00 0.00 H new ATOM 0 HA ASP A 19 4.214 -0.369 8.024 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.269 0.330 5.553 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.734 1.834 6.277 1.00 0.00 H new ATOM 293 N PRO A 20 1.899 0.591 8.534 1.00 0.00 N ATOM 294 CA PRO A 20 0.613 1.240 8.897 1.00 0.00 C ATOM 295 C PRO A 20 0.760 2.710 9.282 1.00 0.00 C ATOM 296 O PRO A 20 -0.234 3.410 9.478 1.00 0.00 O ATOM 297 CB PRO A 20 -0.004 0.395 10.003 1.00 0.00 C ATOM 298 CG PRO A 20 0.998 -0.636 10.434 1.00 0.00 C ATOM 299 CD PRO A 20 2.068 -0.647 9.350 1.00 0.00 C ATOM 0 HA PRO A 20 -0.045 1.274 8.029 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.286 1.024 10.847 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.914 -0.088 9.647 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.426 -0.385 11.404 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.533 -1.616 10.535 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.063 -0.679 9.795 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.970 -1.534 8.724 1.00 0.00 H new ATOM 307 N GLU A 21 1.987 3.074 9.644 1.00 0.00 N ATOM 308 CA GLU A 21 2.292 4.445 10.031 1.00 0.00 C ATOM 309 C GLU A 21 2.057 5.390 8.853 1.00 0.00 C ATOM 310 O GLU A 21 1.153 6.223 8.889 1.00 0.00 O ATOM 311 CB GLU A 21 3.741 4.488 10.503 1.00 0.00 C ATOM 312 CG GLU A 21 3.950 4.363 11.989 1.00 0.00 C ATOM 313 CD GLU A 21 3.441 5.477 12.861 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.197 6.600 12.456 1.00 0.00 O ATOM 315 OE2 GLU A 21 3.132 5.072 14.003 1.00 0.00 O ATOM 0 H GLU A 21 2.784 2.439 9.677 1.00 0.00 H new ATOM 0 HA GLU A 21 1.639 4.773 10.840 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.288 3.685 10.009 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.184 5.427 10.170 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.478 3.437 12.318 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.020 4.257 12.170 1.00 0.00 H new ATOM 322 N ARG A 22 2.687 5.049 7.730 1.00 0.00 N ATOM 323 CA ARG A 22 2.564 5.843 6.517 1.00 0.00 C ATOM 324 C ARG A 22 1.343 5.402 5.714 1.00 0.00 C ATOM 325 O ARG A 22 0.932 6.077 4.772 1.00 0.00 O ATOM 326 CB ARG A 22 3.821 5.744 5.642 1.00 0.00 C ATOM 327 CG ARG A 22 5.115 6.132 6.346 1.00 0.00 C ATOM 328 CD ARG A 22 5.114 7.569 6.745 1.00 0.00 C ATOM 329 NE ARG A 22 4.999 8.457 5.597 1.00 0.00 N ATOM 330 CZ ARG A 22 6.038 9.102 5.063 1.00 0.00 C ATOM 331 NH1 ARG A 22 7.287 8.825 5.423 1.00 0.00 N ATOM 332 NH2 ARG A 22 5.821 10.007 4.108 1.00 0.00 N ATOM 0 H ARG A 22 3.286 4.229 7.639 1.00 0.00 H new ATOM 0 HA ARG A 22 2.444 6.883 6.821 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.914 4.721 5.277 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.692 6.384 4.769 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.250 5.509 7.230 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.961 5.938 5.687 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.286 7.754 7.430 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.033 7.795 7.287 1.00 0.00 H new ATOM 0 HE ARG A 22 4.078 8.593 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.468 8.105 6.122 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.064 9.332 5.000 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.870 10.199 3.794 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.606 10.507 3.691 1.00 0.00 H new ATOM 346 N GLY A 23 0.874 4.194 6.008 1.00 0.00 N ATOM 347 CA GLY A 23 -0.124 3.532 5.181 1.00 0.00 C ATOM 348 C GLY A 23 0.523 2.959 3.923 1.00 0.00 C ATOM 349 O GLY A 23 -0.027 3.065 2.828 1.00 0.00 O ATOM 0 H GLY A 23 1.173 3.652 6.819 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.603 2.733 5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.905 4.240 4.906 1.00 0.00 H new ATOM 353 N GLU A 24 1.791 2.580 4.067 1.00 0.00 N ATOM 354 CA GLU A 24 2.538 1.985 2.965 1.00 0.00 C ATOM 355 C GLU A 24 2.358 0.467 2.971 1.00 0.00 C ATOM 356 O GLU A 24 2.138 -0.133 4.020 1.00 0.00 O ATOM 357 CB GLU A 24 4.002 2.376 3.128 1.00 0.00 C ATOM 358 CG GLU A 24 4.899 2.060 1.961 1.00 0.00 C ATOM 359 CD GLU A 24 5.601 3.209 1.291 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.032 4.044 0.609 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.777 3.336 1.696 1.00 0.00 O ATOM 0 H GLU A 24 2.320 2.675 4.934 1.00 0.00 H new ATOM 0 HA GLU A 24 2.172 2.349 2.005 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.053 3.448 3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.396 1.874 4.011 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.658 1.355 2.302 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.302 1.546 1.208 1.00 0.00 H new ATOM 368 N ILE A 25 2.673 -0.143 1.833 1.00 0.00 N ATOM 369 CA ILE A 25 2.811 -1.588 1.742 1.00 0.00 C ATOM 370 C ILE A 25 3.967 -1.950 0.811 1.00 0.00 C ATOM 371 O ILE A 25 3.954 -1.614 -0.369 1.00 0.00 O ATOM 372 CB ILE A 25 1.461 -2.248 1.269 1.00 0.00 C ATOM 373 CG1 ILE A 25 0.270 -1.563 1.987 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.451 -3.780 1.459 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.224 -0.264 1.303 1.00 0.00 C ATOM 0 H ILE A 25 2.838 0.348 0.955 1.00 0.00 H new ATOM 0 HA ILE A 25 3.039 -1.983 2.732 1.00 0.00 H new ATOM 0 HB ILE A 25 1.361 -2.089 0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.559 -2.268 2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.562 -1.332 3.011 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.498 -4.183 1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.261 -4.224 0.880 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.587 -4.017 2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.058 0.151 1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.589 0.462 1.270 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.551 -0.489 0.288 1.00 0.00 H new ATOM 387 N VAL A 26 4.985 -2.580 1.386 1.00 0.00 N ATOM 388 CA VAL A 26 6.240 -2.806 0.687 1.00 0.00 C ATOM 389 C VAL A 26 6.368 -4.279 0.292 1.00 0.00 C ATOM 390 O VAL A 26 5.693 -5.136 0.863 1.00 0.00 O ATOM 391 CB VAL A 26 7.435 -2.298 1.516 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.715 -2.190 0.692 1.00 0.00 C ATOM 393 CG2 VAL A 26 7.126 -0.980 2.208 1.00 0.00 C ATOM 0 H VAL A 26 4.963 -2.944 2.339 1.00 0.00 H new ATOM 0 HA VAL A 26 6.244 -2.227 -0.236 1.00 0.00 H new ATOM 0 HB VAL A 26 7.608 -3.050 2.286 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.525 -1.828 1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.976 -3.171 0.295 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.559 -1.494 -0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.995 -0.658 2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.884 -0.225 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.277 -1.112 2.879 1.00 0.00 H new ATOM 403 N CYS A 27 7.474 -4.566 -0.394 1.00 0.00 N ATOM 404 CA CYS A 27 7.783 -5.935 -0.800 1.00 0.00 C ATOM 405 C CYS A 27 8.824 -6.530 0.149 1.00 0.00 C ATOM 406 O CYS A 27 10.005 -6.176 0.071 1.00 0.00 O ATOM 407 CB CYS A 27 8.226 -5.982 -2.252 1.00 0.00 C ATOM 408 SG CYS A 27 8.377 -7.635 -2.973 1.00 0.00 S ATOM 0 H CYS A 27 8.166 -3.873 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 27 6.883 -6.546 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.516 -5.409 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.190 -5.480 -2.335 1.00 0.00 H new ATOM 0 HG CYS A 27 8.078 -7.586 -4.237 1.00 0.00 H new ATOM 413 N ALA A 28 8.463 -7.680 0.720 1.00 0.00 N ATOM 414 CA ALA A 28 9.356 -8.418 1.595 1.00 0.00 C ATOM 415 C ALA A 28 10.424 -9.166 0.814 1.00 0.00 C ATOM 416 O ALA A 28 11.275 -9.843 1.397 1.00 0.00 O ATOM 417 CB ALA A 28 8.554 -9.374 2.478 1.00 0.00 C ATOM 0 H ALA A 28 7.551 -8.117 0.587 1.00 0.00 H new ATOM 0 HA ALA A 28 9.872 -7.699 2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.233 -9.923 3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.849 -8.805 3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.007 -10.077 1.850 1.00 0.00 H new ATOM 423 N LYS A 29 10.325 -9.114 -0.508 1.00 0.00 N ATOM 424 CA LYS A 29 11.386 -9.611 -1.377 1.00 0.00 C ATOM 425 C LYS A 29 12.341 -8.480 -1.747 1.00 0.00 C ATOM 426 O LYS A 29 13.447 -8.389 -1.217 1.00 0.00 O ATOM 427 CB LYS A 29 10.827 -10.231 -2.658 1.00 0.00 C ATOM 428 CG LYS A 29 11.151 -11.716 -2.820 1.00 0.00 C ATOM 429 CD LYS A 29 9.954 -12.542 -3.257 1.00 0.00 C ATOM 430 CE LYS A 29 9.960 -13.937 -2.788 1.00 0.00 C ATOM 431 NZ LYS A 29 10.863 -14.783 -3.608 1.00 0.00 N ATOM 0 H LYS A 29 9.519 -8.732 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 29 11.920 -10.384 -0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.745 -10.102 -2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.223 -9.687 -3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.950 -11.830 -3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.528 -12.105 -1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.046 -12.057 -2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.908 -12.540 -4.346 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.276 -13.970 -1.745 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.948 -14.339 -2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.843 -15.759 -3.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.546 -14.770 -4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.833 -14.413 -3.550 1.00 0.00 H new ATOM 445 N CYS A 30 11.919 -7.650 -2.699 1.00 0.00 N ATOM 446 CA CYS A 30 12.855 -6.792 -3.421 1.00 0.00 C ATOM 447 C CYS A 30 13.102 -5.486 -2.682 1.00 0.00 C ATOM 448 O CYS A 30 13.902 -4.657 -3.125 1.00 0.00 O ATOM 449 CB CYS A 30 12.443 -6.598 -4.869 1.00 0.00 C ATOM 450 SG CYS A 30 10.876 -5.746 -5.149 1.00 0.00 S ATOM 0 H CYS A 30 10.945 -7.554 -2.986 1.00 0.00 H new ATOM 0 HA CYS A 30 13.817 -7.304 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.230 -6.041 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.389 -7.578 -5.343 1.00 0.00 H new ATOM 0 HG CYS A 30 9.941 -6.316 -4.448 1.00 0.00 H new ATOM 455 N GLY A 31 12.206 -5.191 -1.736 1.00 0.00 N ATOM 456 CA GLY A 31 12.315 -3.975 -0.943 1.00 0.00 C ATOM 457 C GLY A 31 11.323 -2.912 -1.411 1.00 0.00 C ATOM 458 O GLY A 31 11.370 -1.770 -0.939 1.00 0.00 O ATOM 0 H GLY A 31 11.404 -5.777 -1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.134 -4.206 0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.330 -3.583 -1.013 1.00 0.00 H new ATOM 462 N TYR A 32 10.712 -3.192 -2.561 1.00 0.00 N ATOM 463 CA TYR A 32 9.934 -2.201 -3.288 1.00 0.00 C ATOM 464 C TYR A 32 8.616 -1.927 -2.560 1.00 0.00 C ATOM 465 O TYR A 32 7.812 -2.843 -2.378 1.00 0.00 O ATOM 466 CB TYR A 32 9.676 -2.645 -4.742 1.00 0.00 C ATOM 467 CG TYR A 32 8.810 -1.697 -5.542 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.209 -0.374 -5.737 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.697 -2.157 -6.252 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.488 0.487 -6.557 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.947 -1.299 -7.054 1.00 0.00 C ATOM 472 CZ TYR A 32 7.366 0.019 -7.225 1.00 0.00 C ATOM 473 OH TYR A 32 6.705 0.883 -8.054 1.00 0.00 O ATOM 0 H TYR A 32 10.744 -4.108 -3.009 1.00 0.00 H new ATOM 0 HA TYR A 32 10.511 -1.277 -3.326 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.634 -2.758 -5.250 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.203 -3.627 -4.730 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.097 -0.011 -5.240 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.413 -3.196 -6.178 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.800 1.514 -6.673 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.049 -1.652 -7.539 1.00 0.00 H new ATOM 0 HH TYR A 32 5.939 0.426 -8.459 1.00 0.00 H new ATOM 483 N VAL A 33 8.299 -0.642 -2.429 1.00 0.00 N ATOM 484 CA VAL A 33 6.963 -0.214 -2.042 1.00 0.00 C ATOM 485 C VAL A 33 5.939 -0.679 -3.081 1.00 0.00 C ATOM 486 O VAL A 33 6.264 -0.805 -4.263 1.00 0.00 O ATOM 487 CB VAL A 33 6.916 1.305 -1.785 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.513 1.796 -1.443 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.910 1.726 -0.715 1.00 0.00 C ATOM 0 H VAL A 33 8.955 0.123 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 33 6.697 -0.686 -1.096 1.00 0.00 H new ATOM 0 HB VAL A 33 7.206 1.781 -2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.536 2.872 -1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.838 1.575 -2.270 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.161 1.292 -0.543 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.846 2.803 -0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.678 1.213 0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.919 1.463 -1.032 1.00 0.00 H new ATOM 499 N ILE A 34 4.674 -0.562 -2.691 1.00 0.00 N ATOM 500 CA ILE A 34 3.557 -0.816 -3.593 1.00 0.00 C ATOM 501 C ILE A 34 2.717 0.453 -3.741 1.00 0.00 C ATOM 502 O ILE A 34 2.935 1.245 -4.656 1.00 0.00 O ATOM 503 CB ILE A 34 2.707 -2.026 -3.045 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.585 -3.305 -3.069 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.368 -2.216 -3.781 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.970 -3.795 -4.485 1.00 0.00 C ATOM 0 H ILE A 34 4.396 -0.291 -1.748 1.00 0.00 H new ATOM 0 HA ILE A 34 3.924 -1.086 -4.583 1.00 0.00 H new ATOM 0 HB ILE A 34 2.419 -1.805 -2.017 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.498 -3.114 -2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.053 -4.105 -2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.835 -3.065 -3.353 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.763 -1.316 -3.673 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.557 -2.402 -4.838 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.583 -4.693 -4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.066 -4.022 -5.050 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.533 -3.016 -4.999 1.00 0.00 H new ATOM 518 N GLU A 35 1.922 0.724 -2.711 1.00 0.00 N ATOM 519 CA GLU A 35 1.244 2.008 -2.577 1.00 0.00 C ATOM 520 C GLU A 35 1.375 2.523 -1.146 1.00 0.00 C ATOM 521 O GLU A 35 2.082 1.941 -0.328 1.00 0.00 O ATOM 522 CB GLU A 35 -0.215 1.809 -2.971 1.00 0.00 C ATOM 523 CG GLU A 35 -0.530 1.982 -4.432 1.00 0.00 C ATOM 524 CD GLU A 35 -0.971 0.766 -5.201 1.00 0.00 C ATOM 525 OE1 GLU A 35 -0.212 0.029 -5.803 1.00 0.00 O ATOM 526 OE2 GLU A 35 -2.216 0.671 -5.250 1.00 0.00 O ATOM 0 H GLU A 35 1.731 0.068 -1.954 1.00 0.00 H new ATOM 0 HA GLU A 35 1.695 2.756 -3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.519 0.807 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.824 2.511 -2.402 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.312 2.736 -4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.357 2.385 -4.921 1.00 0.00 H new