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 43:sc= -1.73! USER MOD Set 1.2: A 11 CYS SG : rot -54:sc= 0.414 USER MOD Set 1.3: A 13 SER OG : rot 98:sc= 1.05 USER MOD Set 1.4: A 27 CYS SG : rot 130:sc= 0.821 USER MOD Set 1.5: A 30 CYS SG : rot -49:sc= -0.256 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 0.386 -8.162 -6.295 1.00 0.00 N ATOM 112 CA VAL A 7 1.687 -8.822 -6.307 1.00 0.00 C ATOM 113 C VAL A 7 2.803 -7.771 -6.308 1.00 0.00 C ATOM 114 O VAL A 7 2.520 -6.572 -6.352 1.00 0.00 O ATOM 115 CB VAL A 7 1.785 -9.809 -7.485 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.671 -10.850 -7.477 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.841 -9.088 -8.824 1.00 0.00 C ATOM 0 HA VAL A 7 1.807 -9.416 -5.401 1.00 0.00 H new ATOM 0 HB VAL A 7 2.724 -10.345 -7.349 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.791 -11.518 -8.330 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.719 -11.428 -6.554 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.295 -10.350 -7.542 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.910 -9.820 -9.629 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.939 -8.490 -8.953 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.715 -8.437 -8.850 1.00 0.00 H new ATOM 127 N CYS A 8 4.001 -8.242 -6.651 1.00 0.00 N ATOM 128 CA CYS A 8 5.107 -7.375 -7.009 1.00 0.00 C ATOM 129 C CYS A 8 5.327 -7.427 -8.541 1.00 0.00 C ATOM 130 O CYS A 8 5.995 -8.341 -9.056 1.00 0.00 O ATOM 131 CB CYS A 8 6.385 -7.764 -6.273 1.00 0.00 C ATOM 132 SG CYS A 8 7.711 -6.537 -6.372 1.00 0.00 S ATOM 0 H CYS A 8 4.226 -9.236 -6.687 1.00 0.00 H new ATOM 0 HA CYS A 8 4.857 -6.357 -6.711 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.146 -7.938 -5.224 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.750 -8.708 -6.678 1.00 0.00 H new ATOM 0 HG CYS A 8 7.216 -5.348 -6.199 1.00 0.00 H new ATOM 137 N PRO A 9 5.114 -6.245 -9.168 1.00 0.00 N ATOM 138 CA PRO A 9 5.509 -6.000 -10.576 1.00 0.00 C ATOM 139 C PRO A 9 7.020 -5.956 -10.795 1.00 0.00 C ATOM 140 O PRO A 9 7.482 -5.771 -11.921 1.00 0.00 O ATOM 141 CB PRO A 9 4.813 -4.713 -11.006 1.00 0.00 C ATOM 142 CG PRO A 9 3.840 -4.316 -9.935 1.00 0.00 C ATOM 143 CD PRO A 9 4.209 -5.143 -8.713 1.00 0.00 C ATOM 0 HA PRO A 9 5.193 -6.838 -11.197 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.545 -3.921 -11.165 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.294 -4.861 -11.953 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.908 -3.249 -9.721 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.814 -4.514 -10.246 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.706 -4.523 -7.967 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.314 -5.552 -8.243 1.00 0.00 H new ATOM 151 N ALA A 10 7.742 -5.833 -9.682 1.00 0.00 N ATOM 152 CA ALA A 10 9.187 -5.669 -9.722 1.00 0.00 C ATOM 153 C ALA A 10 9.876 -7.024 -9.822 1.00 0.00 C ATOM 154 O ALA A 10 10.330 -7.425 -10.893 1.00 0.00 O ATOM 155 CB ALA A 10 9.676 -4.881 -8.513 1.00 0.00 C ATOM 0 H ALA A 10 7.345 -5.844 -8.742 1.00 0.00 H new ATOM 0 HA ALA A 10 9.447 -5.097 -10.613 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.759 -4.771 -8.564 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.211 -3.895 -8.509 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.408 -5.412 -7.600 1.00 0.00 H new ATOM 161 N CYS A 11 9.889 -7.756 -8.708 1.00 0.00 N ATOM 162 CA CYS A 11 10.789 -8.898 -8.574 1.00 0.00 C ATOM 163 C CYS A 11 10.134 -10.188 -9.045 1.00 0.00 C ATOM 164 O CYS A 11 10.745 -11.261 -8.981 1.00 0.00 O ATOM 165 CB CYS A 11 11.389 -8.993 -7.184 1.00 0.00 C ATOM 166 SG CYS A 11 10.250 -9.331 -5.828 1.00 0.00 S ATOM 0 H CYS A 11 9.295 -7.581 -7.897 1.00 0.00 H new ATOM 0 HA CYS A 11 11.634 -8.731 -9.242 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.147 -9.776 -7.194 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.902 -8.055 -6.971 1.00 0.00 H new ATOM 0 HG CYS A 11 9.287 -8.458 -5.843 1.00 0.00 H new ATOM 171 N GLU A 12 8.833 -10.123 -9.306 1.00 0.00 N ATOM 172 CA GLU A 12 7.981 -11.310 -9.348 1.00 0.00 C ATOM 173 C GLU A 12 8.007 -12.026 -8.003 1.00 0.00 C ATOM 174 O GLU A 12 8.437 -13.171 -7.883 1.00 0.00 O ATOM 175 CB GLU A 12 8.444 -12.189 -10.497 1.00 0.00 C ATOM 176 CG GLU A 12 8.513 -11.527 -11.847 1.00 0.00 C ATOM 177 CD GLU A 12 9.486 -12.085 -12.849 1.00 0.00 C ATOM 178 OE1 GLU A 12 9.202 -12.942 -13.668 1.00 0.00 O ATOM 179 OE2 GLU A 12 10.566 -11.457 -12.852 1.00 0.00 O ATOM 0 H GLU A 12 8.339 -9.251 -9.494 1.00 0.00 H new ATOM 0 HA GLU A 12 6.941 -11.038 -9.526 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.433 -12.579 -10.255 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.772 -13.044 -10.568 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.518 -11.563 -12.290 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.756 -10.476 -11.693 1.00 0.00 H new ATOM 186 N SER A 13 7.521 -11.328 -6.977 1.00 0.00 N ATOM 187 CA SER A 13 7.153 -11.972 -5.719 1.00 0.00 C ATOM 188 C SER A 13 5.815 -11.429 -5.223 1.00 0.00 C ATOM 189 O SER A 13 5.449 -10.293 -5.519 1.00 0.00 O ATOM 190 CB SER A 13 8.240 -11.808 -4.667 1.00 0.00 C ATOM 191 OG SER A 13 9.486 -12.304 -5.124 1.00 0.00 O ATOM 0 H SER A 13 7.374 -10.319 -6.993 1.00 0.00 H new ATOM 0 HA SER A 13 7.047 -13.041 -5.902 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.340 -10.754 -4.407 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.950 -12.334 -3.758 1.00 0.00 H new ATOM 0 HG SER A 13 10.034 -11.560 -5.451 1.00 0.00 H new ATOM 197 N ALA A 14 5.044 -12.306 -4.590 1.00 0.00 N ATOM 198 CA ALA A 14 3.635 -12.035 -4.316 1.00 0.00 C ATOM 199 C ALA A 14 3.425 -11.533 -2.889 1.00 0.00 C ATOM 200 O ALA A 14 2.297 -11.218 -2.500 1.00 0.00 O ATOM 201 CB ALA A 14 2.811 -13.293 -4.568 1.00 0.00 C ATOM 0 H ALA A 14 5.370 -13.213 -4.256 1.00 0.00 H new ATOM 0 HA ALA A 14 3.303 -11.245 -4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.761 -13.087 -4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.924 -13.600 -5.608 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.159 -14.093 -3.914 1.00 0.00 H new ATOM 207 N GLU A 15 4.443 -11.753 -2.062 1.00 0.00 N ATOM 208 CA GLU A 15 4.389 -11.357 -0.662 1.00 0.00 C ATOM 209 C GLU A 15 4.490 -9.835 -0.543 1.00 0.00 C ATOM 210 O GLU A 15 5.522 -9.252 -0.877 1.00 0.00 O ATOM 211 CB GLU A 15 5.532 -12.051 0.067 1.00 0.00 C ATOM 212 CG GLU A 15 5.354 -13.527 0.312 1.00 0.00 C ATOM 213 CD GLU A 15 5.717 -14.057 1.670 1.00 0.00 C ATOM 214 OE1 GLU A 15 5.710 -13.386 2.686 1.00 0.00 O ATOM 215 OE2 GLU A 15 5.867 -15.299 1.662 1.00 0.00 O ATOM 0 H GLU A 15 5.315 -12.204 -2.339 1.00 0.00 H new ATOM 0 HA GLU A 15 3.441 -11.654 -0.212 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.446 -11.905 -0.508 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.678 -11.557 1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.310 -13.775 0.123 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.948 -14.064 -0.428 1.00 0.00 H new ATOM 222 N LEU A 16 3.549 -9.271 0.210 1.00 0.00 N ATOM 223 CA LEU A 16 3.575 -7.857 0.546 1.00 0.00 C ATOM 224 C LEU A 16 3.160 -7.648 2.000 1.00 0.00 C ATOM 225 O LEU A 16 2.835 -8.600 2.706 1.00 0.00 O ATOM 226 CB LEU A 16 2.687 -7.112 -0.464 1.00 0.00 C ATOM 227 CG LEU A 16 2.773 -7.556 -1.914 1.00 0.00 C ATOM 228 CD1 LEU A 16 1.597 -7.026 -2.720 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.086 -7.049 -2.502 1.00 0.00 C ATOM 0 H LEU A 16 2.755 -9.779 0.600 1.00 0.00 H new ATOM 0 HA LEU A 16 4.583 -7.449 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.651 -7.209 -0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.937 -6.052 -0.418 1.00 0.00 H new ATOM 0 HG LEU A 16 2.738 -8.645 -1.958 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.685 -7.359 -3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.666 -7.402 -2.295 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.596 -5.936 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.162 -7.360 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.114 -5.961 -2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.921 -7.463 -1.938 1.00 0.00 H new ATOM 241 N ILE A 17 3.321 -6.414 2.466 1.00 0.00 N ATOM 242 CA ILE A 17 3.194 -6.102 3.882 1.00 0.00 C ATOM 243 C ILE A 17 2.877 -4.623 4.076 1.00 0.00 C ATOM 244 O ILE A 17 3.477 -3.760 3.436 1.00 0.00 O ATOM 245 CB ILE A 17 4.502 -6.524 4.654 1.00 0.00 C ATOM 246 CG1 ILE A 17 5.739 -6.005 3.877 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.573 -8.044 4.914 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.096 -6.493 4.435 1.00 0.00 C ATOM 0 H ILE A 17 3.541 -5.610 1.878 1.00 0.00 H new ATOM 0 HA ILE A 17 2.364 -6.673 4.299 1.00 0.00 H new ATOM 0 HB ILE A 17 4.485 -6.065 5.642 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.655 -6.316 2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.727 -4.915 3.886 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.494 -8.279 5.448 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.717 -8.351 5.514 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.559 -8.577 3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.906 -6.083 3.832 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.206 -6.159 5.467 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.133 -7.582 4.400 1.00 0.00 H new ATOM 260 N TYR A 18 2.091 -4.342 5.112 1.00 0.00 N ATOM 261 CA TYR A 18 1.623 -2.986 5.368 1.00 0.00 C ATOM 262 C TYR A 18 2.509 -2.309 6.411 1.00 0.00 C ATOM 263 O TYR A 18 3.214 -2.976 7.166 1.00 0.00 O ATOM 264 CB TYR A 18 0.147 -2.985 5.816 1.00 0.00 C ATOM 265 CG TYR A 18 -0.399 -1.619 6.161 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.022 -0.989 7.348 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.386 -1.011 5.381 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.573 0.230 7.728 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.966 0.199 5.760 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.553 0.816 6.939 1.00 0.00 C ATOM 271 OH TYR A 18 -2.043 2.032 7.325 1.00 0.00 O ATOM 0 H TYR A 18 1.766 -5.035 5.786 1.00 0.00 H new ATOM 0 HA TYR A 18 1.688 -2.420 4.439 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.462 -3.416 5.021 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.043 -3.635 6.685 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.713 -1.458 7.985 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.706 -1.488 4.466 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.240 0.718 8.632 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.729 0.654 5.145 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.722 2.329 6.684 1.00 0.00 H new ATOM 281 N ASP A 19 2.594 -0.986 6.311 1.00 0.00 N ATOM 282 CA ASP A 19 3.514 -0.207 7.121 1.00 0.00 C ATOM 283 C ASP A 19 2.780 1.010 7.718 1.00 0.00 C ATOM 284 O ASP A 19 2.735 2.097 7.123 1.00 0.00 O ATOM 285 CB ASP A 19 4.782 0.160 6.360 1.00 0.00 C ATOM 286 CG ASP A 19 6.037 0.089 7.210 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.079 0.630 8.324 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.974 -0.603 6.755 1.00 0.00 O ATOM 0 H ASP A 19 2.029 -0.430 5.669 1.00 0.00 H new ATOM 0 HA ASP A 19 3.859 -0.821 7.953 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.892 -0.510 5.507 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.679 1.169 5.962 1.00 0.00 H new ATOM 293 N PRO A 20 2.330 0.845 8.979 1.00 0.00 N ATOM 294 CA PRO A 20 1.548 1.891 9.686 1.00 0.00 C ATOM 295 C PRO A 20 2.319 3.194 9.891 1.00 0.00 C ATOM 296 O PRO A 20 1.766 4.176 10.385 1.00 0.00 O ATOM 297 CB PRO A 20 1.076 1.271 10.996 1.00 0.00 C ATOM 298 CG PRO A 20 1.355 -0.203 10.953 1.00 0.00 C ATOM 299 CD PRO A 20 2.323 -0.405 9.796 1.00 0.00 C ATOM 0 HA PRO A 20 0.698 2.195 9.076 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.592 1.730 11.840 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.010 1.451 11.138 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.790 -0.547 11.892 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.437 -0.771 10.800 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.324 -0.622 10.169 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.018 -1.257 9.188 1.00 0.00 H new ATOM 307 N GLU A 21 3.641 3.084 9.775 1.00 0.00 N ATOM 308 CA GLU A 21 4.521 4.227 9.977 1.00 0.00 C ATOM 309 C GLU A 21 4.306 5.258 8.868 1.00 0.00 C ATOM 310 O GLU A 21 4.414 6.460 9.104 1.00 0.00 O ATOM 311 CB GLU A 21 5.956 3.716 9.995 1.00 0.00 C ATOM 312 CG GLU A 21 6.559 3.500 11.358 1.00 0.00 C ATOM 313 CD GLU A 21 7.767 4.316 11.725 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.617 5.524 11.440 1.00 0.00 O ATOM 315 OE2 GLU A 21 8.826 3.835 12.088 1.00 0.00 O ATOM 0 H GLU A 21 4.123 2.216 9.543 1.00 0.00 H new ATOM 0 HA GLU A 21 4.302 4.722 10.923 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.993 2.773 9.449 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.581 4.424 9.451 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.785 3.693 12.101 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.827 2.447 11.443 1.00 0.00 H new ATOM 322 N ARG A 22 4.295 4.756 7.636 1.00 0.00 N ATOM 323 CA ARG A 22 4.195 5.607 6.461 1.00 0.00 C ATOM 324 C ARG A 22 2.792 5.531 5.864 1.00 0.00 C ATOM 325 O ARG A 22 2.436 6.326 4.995 1.00 0.00 O ATOM 326 CB ARG A 22 5.232 5.227 5.394 1.00 0.00 C ATOM 327 CG ARG A 22 6.658 5.644 5.720 1.00 0.00 C ATOM 328 CD ARG A 22 7.254 6.467 4.628 1.00 0.00 C ATOM 329 NE ARG A 22 6.354 7.519 4.181 1.00 0.00 N ATOM 330 CZ ARG A 22 6.215 8.684 4.817 1.00 0.00 C ATOM 331 NH1 ARG A 22 6.751 8.888 6.017 1.00 0.00 N ATOM 332 NH2 ARG A 22 5.480 9.647 4.260 1.00 0.00 N ATOM 0 H ARG A 22 4.355 3.759 7.428 1.00 0.00 H new ATOM 0 HA ARG A 22 4.398 6.629 6.783 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.207 4.147 5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.942 5.681 4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.668 6.212 6.651 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.269 4.756 5.882 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.186 6.912 4.977 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.505 5.823 3.785 1.00 0.00 H new ATOM 0 HE ARG A 22 5.801 7.358 3.339 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.282 8.145 6.471 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.631 9.787 6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.031 9.489 3.358 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.366 10.542 4.736 1.00 0.00 H new ATOM 346 N GLY A 23 2.076 4.472 6.223 1.00 0.00 N ATOM 347 CA GLY A 23 0.843 4.105 5.540 1.00 0.00 C ATOM 348 C GLY A 23 1.157 3.326 4.264 1.00 0.00 C ATOM 349 O GLY A 23 0.461 3.462 3.259 1.00 0.00 O ATOM 0 H GLY A 23 2.331 3.849 6.989 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.220 3.501 6.199 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.273 5.002 5.296 1.00 0.00 H new ATOM 353 N GLU A 24 2.306 2.661 4.273 1.00 0.00 N ATOM 354 CA GLU A 24 2.892 2.117 3.053 1.00 0.00 C ATOM 355 C GLU A 24 2.824 0.588 3.077 1.00 0.00 C ATOM 356 O GLU A 24 3.498 -0.053 3.881 1.00 0.00 O ATOM 357 CB GLU A 24 4.330 2.611 2.964 1.00 0.00 C ATOM 358 CG GLU A 24 4.878 2.785 1.571 1.00 0.00 C ATOM 359 CD GLU A 24 4.672 4.115 0.902 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.380 5.010 1.409 1.00 0.00 O ATOM 361 OE2 GLU A 24 3.824 4.325 0.053 1.00 0.00 O ATOM 0 H GLU A 24 2.853 2.485 5.116 1.00 0.00 H new ATOM 0 HA GLU A 24 2.341 2.451 2.174 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.399 3.567 3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.969 1.910 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.950 2.589 1.605 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.433 2.018 0.937 1.00 0.00 H new ATOM 368 N ILE A 25 2.186 0.034 2.051 1.00 0.00 N ATOM 369 CA ILE A 25 2.312 -1.386 1.742 1.00 0.00 C ATOM 370 C ILE A 25 3.488 -1.610 0.790 1.00 0.00 C ATOM 371 O ILE A 25 3.746 -0.774 -0.080 1.00 0.00 O ATOM 372 CB ILE A 25 0.966 -1.941 1.143 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.230 -1.371 1.948 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.937 -3.484 1.075 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.654 0.060 1.534 1.00 0.00 C ATOM 0 H ILE A 25 1.574 0.549 1.417 1.00 0.00 H new ATOM 0 HA ILE A 25 2.512 -1.937 2.661 1.00 0.00 H new ATOM 0 HB ILE A 25 0.888 -1.604 0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.083 -2.039 1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.028 -1.369 3.007 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.014 -3.812 0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.754 -3.836 0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.051 -3.895 2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.496 0.381 2.147 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.182 0.744 1.680 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.947 0.063 0.484 1.00 0.00 H new ATOM 387 N VAL A 26 4.325 -2.578 1.144 1.00 0.00 N ATOM 388 CA VAL A 26 5.581 -2.803 0.443 1.00 0.00 C ATOM 389 C VAL A 26 5.663 -4.256 -0.037 1.00 0.00 C ATOM 390 O VAL A 26 4.982 -5.126 0.505 1.00 0.00 O ATOM 391 CB VAL A 26 6.780 -2.389 1.317 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.075 -2.279 0.516 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.509 -1.106 2.084 1.00 0.00 C ATOM 0 H VAL A 26 4.154 -3.222 1.916 1.00 0.00 H new ATOM 0 HA VAL A 26 5.618 -2.170 -0.444 1.00 0.00 H new ATOM 0 HB VAL A 26 6.914 -3.190 2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.889 -1.985 1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.306 -3.243 0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.956 -1.530 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.381 -0.851 2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.305 -0.298 1.381 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.646 -1.247 2.735 1.00 0.00 H new ATOM 403 N CYS A 27 6.701 -4.528 -0.815 1.00 0.00 N ATOM 404 CA CYS A 27 7.145 -5.895 -1.075 1.00 0.00 C ATOM 405 C CYS A 27 7.778 -6.487 0.180 1.00 0.00 C ATOM 406 O CYS A 27 8.508 -5.806 0.900 1.00 0.00 O ATOM 407 CB CYS A 27 8.100 -5.932 -2.264 1.00 0.00 C ATOM 408 SG CYS A 27 8.450 -7.585 -2.910 1.00 0.00 S ATOM 0 H CYS A 27 7.258 -3.813 -1.283 1.00 0.00 H new ATOM 0 HA CYS A 27 6.282 -6.508 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.681 -5.325 -3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.041 -5.466 -1.970 1.00 0.00 H new ATOM 0 HG CYS A 27 8.278 -7.593 -4.199 1.00 0.00 H new ATOM 413 N ALA A 28 7.615 -7.796 0.335 1.00 0.00 N ATOM 414 CA ALA A 28 8.319 -8.547 1.364 1.00 0.00 C ATOM 415 C ALA A 28 9.596 -9.158 0.795 1.00 0.00 C ATOM 416 O ALA A 28 10.076 -10.180 1.282 1.00 0.00 O ATOM 417 CB ALA A 28 7.411 -9.624 1.951 1.00 0.00 C ATOM 0 H ALA A 28 6.996 -8.362 -0.245 1.00 0.00 H new ATOM 0 HA ALA A 28 8.598 -7.865 2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.952 -10.177 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.531 -9.157 2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.101 -10.309 1.161 1.00 0.00 H new ATOM 423 N LYS A 29 9.982 -8.662 -0.379 1.00 0.00 N ATOM 424 CA LYS A 29 11.185 -9.133 -1.049 1.00 0.00 C ATOM 425 C LYS A 29 12.137 -7.971 -1.314 1.00 0.00 C ATOM 426 O LYS A 29 13.174 -7.844 -0.664 1.00 0.00 O ATOM 427 CB LYS A 29 10.870 -9.835 -2.369 1.00 0.00 C ATOM 428 CG LYS A 29 11.501 -11.221 -2.504 1.00 0.00 C ATOM 429 CD LYS A 29 10.891 -12.246 -1.566 1.00 0.00 C ATOM 430 CE LYS A 29 11.861 -13.121 -0.889 1.00 0.00 C ATOM 431 NZ LYS A 29 11.209 -14.342 -0.351 1.00 0.00 N ATOM 0 H LYS A 29 9.476 -7.934 -0.883 1.00 0.00 H new ATOM 0 HA LYS A 29 11.657 -9.855 -0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.789 -9.928 -2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.214 -9.209 -3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.389 -11.566 -3.532 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.570 -11.148 -2.307 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.306 -11.722 -0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.197 -12.867 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.647 -13.405 -1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.340 -12.575 -0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.921 -14.937 0.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.476 -14.071 0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.773 -14.875 -1.131 1.00 0.00 H new ATOM 445 N CYS A 30 11.797 -7.151 -2.307 1.00 0.00 N ATOM 446 CA CYS A 30 12.782 -6.272 -2.932 1.00 0.00 C ATOM 447 C CYS A 30 12.821 -4.907 -2.262 1.00 0.00 C ATOM 448 O CYS A 30 13.606 -4.040 -2.659 1.00 0.00 O ATOM 449 CB CYS A 30 12.582 -6.186 -4.438 1.00 0.00 C ATOM 450 SG CYS A 30 10.990 -5.533 -4.983 1.00 0.00 S ATOM 0 H CYS A 30 10.856 -7.077 -2.693 1.00 0.00 H new ATOM 0 HA CYS A 30 13.766 -6.716 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.372 -5.561 -4.855 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.708 -7.183 -4.860 1.00 0.00 H new ATOM 0 HG CYS A 30 10.031 -6.147 -4.355 1.00 0.00 H new ATOM 455 N GLY A 31 11.775 -4.628 -1.480 1.00 0.00 N ATOM 456 CA GLY A 31 11.658 -3.350 -0.796 1.00 0.00 C ATOM 457 C GLY A 31 10.591 -2.467 -1.444 1.00 0.00 C ATOM 458 O GLY A 31 10.479 -1.285 -1.099 1.00 0.00 O ATOM 0 H GLY A 31 11.002 -5.272 -1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.407 -3.518 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.619 -2.836 -0.815 1.00 0.00 H new ATOM 462 N TYR A 32 10.165 -2.912 -2.629 1.00 0.00 N ATOM 463 CA TYR A 32 9.299 -2.108 -3.484 1.00 0.00 C ATOM 464 C TYR A 32 7.963 -1.861 -2.777 1.00 0.00 C ATOM 465 O TYR A 32 7.143 -2.780 -2.687 1.00 0.00 O ATOM 466 CB TYR A 32 9.094 -2.775 -4.855 1.00 0.00 C ATOM 467 CG TYR A 32 8.087 -2.097 -5.757 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.426 -0.964 -6.502 1.00 0.00 C ATOM 469 CD2 TYR A 32 6.837 -2.676 -5.977 1.00 0.00 C ATOM 470 CE1 TYR A 32 7.530 -0.401 -7.409 1.00 0.00 C ATOM 471 CE2 TYR A 32 5.936 -2.134 -6.886 1.00 0.00 C ATOM 472 CZ TYR A 32 6.285 -0.997 -7.602 1.00 0.00 C ATOM 473 OH TYR A 32 5.396 -0.524 -8.528 1.00 0.00 O ATOM 0 H TYR A 32 10.408 -3.825 -3.015 1.00 0.00 H new ATOM 0 HA TYR A 32 9.780 -1.147 -3.667 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.054 -2.811 -5.371 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.779 -3.806 -4.696 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.400 -0.517 -6.372 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.563 -3.565 -5.429 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.798 0.490 -7.958 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.970 -2.595 -7.034 1.00 0.00 H new ATOM 0 HH TYR A 32 4.585 -1.074 -8.514 1.00 0.00 H new ATOM 483 N VAL A 33 7.620 -0.576 -2.668 1.00 0.00 N ATOM 484 CA VAL A 33 6.295 -0.167 -2.241 1.00 0.00 C ATOM 485 C VAL A 33 5.237 -0.694 -3.219 1.00 0.00 C ATOM 486 O VAL A 33 5.331 -0.449 -4.422 1.00 0.00 O ATOM 487 CB VAL A 33 6.211 1.356 -2.031 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.810 1.812 -1.628 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.245 1.845 -1.029 1.00 0.00 C ATOM 0 H VAL A 33 8.251 0.198 -2.873 1.00 0.00 H new ATOM 0 HA VAL A 33 6.088 -0.612 -1.268 1.00 0.00 H new ATOM 0 HB VAL A 33 6.435 1.809 -2.997 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.804 2.893 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.100 1.541 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.524 1.328 -0.694 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.153 2.924 -0.909 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.080 1.357 -0.068 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.245 1.604 -1.391 1.00 0.00 H new ATOM 499 N ILE A 34 4.115 -1.110 -2.647 1.00 0.00 N ATOM 500 CA ILE A 34 2.890 -1.339 -3.410 1.00 0.00 C ATOM 501 C ILE A 34 2.063 -0.059 -3.455 1.00 0.00 C ATOM 502 O ILE A 34 1.925 0.569 -4.504 1.00 0.00 O ATOM 503 CB ILE A 34 2.099 -2.541 -2.765 1.00 0.00 C ATOM 504 CG1 ILE A 34 2.946 -3.833 -2.919 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.671 -2.703 -3.315 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.058 -4.356 -4.371 1.00 0.00 C ATOM 0 H ILE A 34 4.026 -1.298 -1.648 1.00 0.00 H new ATOM 0 HA ILE A 34 3.125 -1.606 -4.440 1.00 0.00 H new ATOM 0 HB ILE A 34 1.953 -2.327 -1.706 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.949 -3.643 -2.536 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.510 -4.615 -2.297 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.187 -3.549 -2.827 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.100 -1.795 -3.119 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.713 -2.880 -4.390 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.666 -5.260 -4.386 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.063 -4.582 -4.754 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.524 -3.595 -4.997 1.00 0.00 H new ATOM 518 N GLU A 35 1.414 0.239 -2.334 1.00 0.00 N ATOM 519 CA GLU A 35 0.394 1.281 -2.289 1.00 0.00 C ATOM 520 C GLU A 35 0.758 2.321 -1.227 1.00 0.00 C ATOM 521 O GLU A 35 1.788 2.204 -0.565 1.00 0.00 O ATOM 522 CB GLU A 35 -0.942 0.615 -1.984 1.00 0.00 C ATOM 523 CG GLU A 35 -1.670 0.035 -3.167 1.00 0.00 C ATOM 524 CD GLU A 35 -2.563 -1.149 -2.925 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.164 -2.298 -2.852 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.726 -0.803 -2.624 1.00 0.00 O ATOM 0 H GLU A 35 1.577 -0.228 -1.442 1.00 0.00 H new ATOM 0 HA GLU A 35 0.327 1.803 -3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.772 -0.181 -1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.591 1.348 -1.506 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.275 0.826 -3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.927 -0.252 -3.911 1.00 0.00 H new