USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 192 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 15 CYS SG : rot 162:sc= -0.198 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -1.02 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.03 K(o=-3,f=-7.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.304 K(o=-3,f=-7.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -126:sc= -0.0582 (180deg=-1.26) USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -0.0323 (180deg=-0.266) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -5.772 -8.461 -13.018 1.00 0.00 N ATOM 129 CA PRO A 12 -6.136 -7.483 -14.047 1.00 0.00 C ATOM 130 C PRO A 12 -5.299 -6.212 -13.961 1.00 0.00 C ATOM 131 O PRO A 12 -5.087 -5.527 -14.962 1.00 0.00 O ATOM 132 CB PRO A 12 -7.605 -7.178 -13.742 1.00 0.00 C ATOM 133 CG PRO A 12 -7.760 -7.475 -12.291 1.00 0.00 C ATOM 134 CD PRO A 12 -6.823 -8.614 -11.999 1.00 0.00 C ATOM 0 HA PRO A 12 -5.966 -7.867 -15.053 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.847 -6.138 -13.961 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.271 -7.795 -14.346 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.514 -6.603 -11.686 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.789 -7.746 -12.056 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.416 -8.551 -10.990 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.325 -9.578 -12.081 1.00 0.00 H new ATOM 142 N TYR A 13 -4.824 -5.902 -12.759 1.00 0.00 N ATOM 143 CA TYR A 13 -4.011 -4.711 -12.542 1.00 0.00 C ATOM 144 C TYR A 13 -2.549 -5.083 -12.317 1.00 0.00 C ATOM 145 O TYR A 13 -2.207 -5.729 -11.327 1.00 0.00 O ATOM 146 CB TYR A 13 -4.538 -3.920 -11.344 1.00 0.00 C ATOM 147 CG TYR A 13 -6.045 -3.799 -11.313 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.701 -2.845 -12.081 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.813 -4.639 -10.516 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.077 -2.730 -12.055 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.190 -4.533 -10.485 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.817 -3.576 -11.256 1.00 0.00 C ATOM 153 OH TYR A 13 -10.188 -3.466 -11.229 1.00 0.00 O ATOM 0 H TYR A 13 -4.988 -6.459 -11.920 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.075 -4.090 -13.436 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.202 -4.401 -10.426 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.102 -2.921 -11.359 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.125 -2.182 -12.709 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.325 -5.388 -9.910 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.571 -1.982 -12.657 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.772 -5.195 -9.861 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.558 -4.136 -10.617 1.00 0.00 H new ATOM 163 N GLU A 14 -1.691 -4.670 -13.244 1.00 0.00 N ATOM 164 CA GLU A 14 -0.265 -4.960 -13.148 1.00 0.00 C ATOM 165 C GLU A 14 0.566 -3.752 -13.574 1.00 0.00 C ATOM 166 O GLU A 14 0.417 -3.243 -14.685 1.00 0.00 O ATOM 167 CB GLU A 14 0.092 -6.169 -14.015 1.00 0.00 C ATOM 168 CG GLU A 14 -0.544 -7.466 -13.542 1.00 0.00 C ATOM 169 CD GLU A 14 -0.124 -8.660 -14.377 1.00 0.00 C ATOM 170 OE1 GLU A 14 1.035 -8.681 -14.842 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.955 -9.573 -14.565 1.00 0.00 O ATOM 0 H GLU A 14 -1.958 -4.134 -14.070 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.036 -5.188 -12.107 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.220 -5.974 -15.041 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.175 -6.289 -14.028 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.272 -7.641 -12.501 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.629 -7.368 -13.575 1.00 0.00 H new ATOM 178 N CYS A 15 1.440 -3.299 -12.681 1.00 0.00 N ATOM 179 CA CYS A 15 2.294 -2.152 -12.962 1.00 0.00 C ATOM 180 C CYS A 15 3.326 -2.490 -14.034 1.00 0.00 C ATOM 181 O CYS A 15 3.899 -3.580 -14.036 1.00 0.00 O ATOM 182 CB CYS A 15 3.002 -1.692 -11.685 1.00 0.00 C ATOM 183 SG CYS A 15 4.183 -0.329 -11.940 1.00 0.00 S ATOM 0 H CYS A 15 1.575 -3.709 -11.757 1.00 0.00 H new ATOM 0 HA CYS A 15 1.663 -1.344 -13.332 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.252 -1.378 -10.959 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.531 -2.540 -11.250 1.00 0.00 H new ATOM 0 HG CYS A 15 4.433 0.247 -10.802 1.00 0.00 H new ATOM 188 N ILE A 16 3.556 -1.550 -14.944 1.00 0.00 N ATOM 189 CA ILE A 16 4.519 -1.748 -16.020 1.00 0.00 C ATOM 190 C ILE A 16 5.883 -1.176 -15.649 1.00 0.00 C ATOM 191 O ILE A 16 6.912 -1.627 -16.151 1.00 0.00 O ATOM 192 CB ILE A 16 4.040 -1.095 -17.330 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.087 -1.282 -18.430 1.00 0.00 C ATOM 194 CG2 ILE A 16 3.751 0.382 -17.112 1.00 0.00 C ATOM 195 CD1 ILE A 16 4.581 -0.931 -19.812 1.00 0.00 C ATOM 0 H ILE A 16 3.089 -0.644 -14.958 1.00 0.00 H new ATOM 0 HA ILE A 16 4.608 -2.824 -16.171 1.00 0.00 H new ATOM 0 HB ILE A 16 3.117 -1.582 -17.645 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.956 -0.664 -18.202 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.424 -2.319 -18.428 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.414 0.829 -18.047 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.974 0.493 -16.356 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.658 0.885 -16.776 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.376 -1.087 -20.541 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.731 -1.566 -20.060 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.271 0.114 -19.832 1.00 0.00 H new ATOM 207 N GLU A 17 5.882 -0.182 -14.766 1.00 0.00 N ATOM 208 CA GLU A 17 7.121 0.450 -14.328 1.00 0.00 C ATOM 209 C GLU A 17 8.083 -0.583 -13.747 1.00 0.00 C ATOM 210 O GLU A 17 9.185 -0.779 -14.260 1.00 0.00 O ATOM 211 CB GLU A 17 6.827 1.531 -13.286 1.00 0.00 C ATOM 212 CG GLU A 17 5.977 2.673 -13.818 1.00 0.00 C ATOM 213 CD GLU A 17 6.808 3.781 -14.435 1.00 0.00 C ATOM 214 OE1 GLU A 17 7.622 3.481 -15.333 1.00 0.00 O ATOM 215 OE2 GLU A 17 6.645 4.947 -14.020 1.00 0.00 O ATOM 0 H GLU A 17 5.038 0.202 -14.341 1.00 0.00 H new ATOM 0 HA GLU A 17 7.591 0.911 -15.197 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.319 1.076 -12.436 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.770 1.933 -12.915 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.282 2.287 -14.564 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.377 3.083 -13.006 1.00 0.00 H new ATOM 222 N CYS A 18 7.658 -1.240 -12.673 1.00 0.00 N ATOM 223 CA CYS A 18 8.480 -2.252 -12.020 1.00 0.00 C ATOM 224 C CYS A 18 8.067 -3.654 -12.458 1.00 0.00 C ATOM 225 O CYS A 18 8.903 -4.463 -12.857 1.00 0.00 O ATOM 226 CB CYS A 18 8.368 -2.126 -10.500 1.00 0.00 C ATOM 227 SG CYS A 18 6.655 -2.068 -9.882 1.00 0.00 S ATOM 0 H CYS A 18 6.749 -1.090 -12.236 1.00 0.00 H new ATOM 0 HA CYS A 18 9.516 -2.089 -12.316 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.881 -2.969 -10.038 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.888 -1.223 -10.182 1.00 0.00 H new ATOM 0 HG CYS A 18 5.934 -1.328 -10.671 1.00 0.00 H new ATOM 232 N GLY A 19 6.769 -3.934 -12.380 1.00 0.00 N ATOM 233 CA GLY A 19 6.267 -5.238 -12.771 1.00 0.00 C ATOM 234 C GLY A 19 5.602 -5.971 -11.623 1.00 0.00 C ATOM 235 O GLY A 19 5.994 -7.087 -11.279 1.00 0.00 O ATOM 0 H GLY A 19 6.057 -3.281 -12.053 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.552 -5.120 -13.585 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.090 -5.841 -13.155 1.00 0.00 H new ATOM 239 N LYS A 20 4.594 -5.344 -11.027 1.00 0.00 N ATOM 240 CA LYS A 20 3.873 -5.943 -9.910 1.00 0.00 C ATOM 241 C LYS A 20 2.403 -6.149 -10.260 1.00 0.00 C ATOM 242 O LYS A 20 1.968 -5.830 -11.366 1.00 0.00 O ATOM 243 CB LYS A 20 3.993 -5.060 -8.666 1.00 0.00 C ATOM 244 CG LYS A 20 5.428 -4.803 -8.239 1.00 0.00 C ATOM 245 CD LYS A 20 5.505 -3.750 -7.146 1.00 0.00 C ATOM 246 CE LYS A 20 5.155 -4.333 -5.785 1.00 0.00 C ATOM 247 NZ LYS A 20 3.690 -4.287 -5.522 1.00 0.00 N ATOM 0 H LYS A 20 4.257 -4.420 -11.299 1.00 0.00 H new ATOM 0 HA LYS A 20 4.319 -6.916 -9.702 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.504 -4.105 -8.860 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.457 -5.532 -7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.874 -5.731 -7.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.012 -4.478 -9.100 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.510 -3.329 -7.115 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.823 -2.932 -7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.501 -5.365 -5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.681 -3.780 -5.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.515 -3.804 -4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.216 -3.769 -6.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.315 -5.256 -5.475 1.00 0.00 H new ATOM 261 N ALA A 21 1.642 -6.683 -9.310 1.00 0.00 N ATOM 262 CA ALA A 21 0.220 -6.928 -9.517 1.00 0.00 C ATOM 263 C ALA A 21 -0.589 -6.535 -8.286 1.00 0.00 C ATOM 264 O ALA A 21 -0.135 -6.698 -7.153 1.00 0.00 O ATOM 265 CB ALA A 21 -0.018 -8.390 -9.862 1.00 0.00 C ATOM 0 H ALA A 21 1.987 -6.954 -8.389 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.113 -6.310 -10.351 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.084 -8.559 -10.014 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.523 -8.641 -10.774 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.336 -9.019 -9.045 1.00 0.00 H new ATOM 271 N PHE A 22 -1.791 -6.015 -8.515 1.00 0.00 N ATOM 272 CA PHE A 22 -2.663 -5.596 -7.424 1.00 0.00 C ATOM 273 C PHE A 22 -4.056 -6.200 -7.580 1.00 0.00 C ATOM 274 O PHE A 22 -4.398 -6.740 -8.632 1.00 0.00 O ATOM 275 CB PHE A 22 -2.759 -4.070 -7.377 1.00 0.00 C ATOM 276 CG PHE A 22 -1.451 -3.396 -7.078 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.525 -3.174 -8.085 1.00 0.00 C ATOM 278 CD2 PHE A 22 -1.147 -2.983 -5.791 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.680 -2.555 -7.813 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.057 -2.363 -5.513 1.00 0.00 C ATOM 281 CZ PHE A 22 0.971 -2.148 -6.525 1.00 0.00 C ATOM 0 H PHE A 22 -2.183 -5.874 -9.446 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.233 -5.955 -6.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.135 -3.708 -8.334 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.488 -3.783 -6.619 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.748 -3.488 -9.094 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.859 -3.147 -4.996 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.394 -2.389 -8.606 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.282 -2.047 -4.505 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.912 -1.663 -6.310 1.00 0.00 H new ATOM 291 N LYS A 23 -4.856 -6.106 -6.523 1.00 0.00 N ATOM 292 CA LYS A 23 -6.212 -6.641 -6.540 1.00 0.00 C ATOM 293 C LYS A 23 -7.193 -5.621 -7.111 1.00 0.00 C ATOM 294 O LYS A 23 -8.066 -5.963 -7.909 1.00 0.00 O ATOM 295 CB LYS A 23 -6.642 -7.042 -5.127 1.00 0.00 C ATOM 296 CG LYS A 23 -5.775 -8.127 -4.513 1.00 0.00 C ATOM 297 CD LYS A 23 -4.487 -7.557 -3.943 1.00 0.00 C ATOM 298 CE LYS A 23 -3.735 -8.593 -3.121 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.471 -8.956 -1.879 1.00 0.00 N ATOM 0 H LYS A 23 -4.588 -5.664 -5.644 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.219 -7.523 -7.180 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.617 -6.162 -4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.676 -7.387 -5.155 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.330 -8.634 -3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.539 -8.876 -5.269 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.852 -7.206 -4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.715 -6.692 -3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.575 -9.488 -3.723 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.751 -8.204 -2.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.822 -9.427 -1.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.853 -8.095 -1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.253 -9.600 -2.115 1.00 0.00 H new ATOM 313 N THR A 24 -7.043 -4.367 -6.697 1.00 0.00 N ATOM 314 CA THR A 24 -7.914 -3.298 -7.168 1.00 0.00 C ATOM 315 C THR A 24 -7.111 -2.058 -7.543 1.00 0.00 C ATOM 316 O THR A 24 -5.966 -1.895 -7.119 1.00 0.00 O ATOM 317 CB THR A 24 -8.959 -2.915 -6.102 1.00 0.00 C ATOM 318 OG1 THR A 24 -8.303 -2.440 -4.921 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.839 -4.106 -5.755 1.00 0.00 C ATOM 0 H THR A 24 -6.326 -4.067 -6.036 1.00 0.00 H new ATOM 0 HA THR A 24 -8.427 -3.676 -8.052 1.00 0.00 H new ATOM 0 HB THR A 24 -9.589 -2.124 -6.510 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.974 -2.197 -4.249 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.569 -3.812 -5.001 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.359 -4.447 -6.650 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.220 -4.914 -5.365 1.00 0.00 H new ATOM 327 N LYS A 25 -7.716 -1.185 -8.342 1.00 0.00 N ATOM 328 CA LYS A 25 -7.058 0.042 -8.774 1.00 0.00 C ATOM 329 C LYS A 25 -6.680 0.907 -7.576 1.00 0.00 C ATOM 330 O LYS A 25 -5.544 1.367 -7.464 1.00 0.00 O ATOM 331 CB LYS A 25 -7.970 0.829 -9.718 1.00 0.00 C ATOM 332 CG LYS A 25 -7.788 0.467 -11.182 1.00 0.00 C ATOM 333 CD LYS A 25 -8.413 1.508 -12.095 1.00 0.00 C ATOM 334 CE LYS A 25 -8.673 0.946 -13.484 1.00 0.00 C ATOM 335 NZ LYS A 25 -7.413 0.785 -14.262 1.00 0.00 N ATOM 0 H LYS A 25 -8.662 -1.305 -8.704 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.146 -0.231 -9.304 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.008 0.655 -9.436 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.779 1.894 -9.589 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.725 0.376 -11.406 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.239 -0.506 -11.376 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.350 1.858 -11.662 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.753 2.372 -12.169 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.172 -0.019 -13.398 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.350 1.608 -14.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.633 0.400 -15.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.949 1.710 -14.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.776 0.133 -13.761 1.00 0.00 H new ATOM 349 N SER A 26 -7.640 1.124 -6.682 1.00 0.00 N ATOM 350 CA SER A 26 -7.408 1.937 -5.493 1.00 0.00 C ATOM 351 C SER A 26 -5.981 1.759 -4.984 1.00 0.00 C ATOM 352 O SER A 26 -5.310 2.729 -4.631 1.00 0.00 O ATOM 353 CB SER A 26 -8.404 1.565 -4.393 1.00 0.00 C ATOM 354 OG SER A 26 -8.130 2.273 -3.197 1.00 0.00 O ATOM 0 H SER A 26 -8.585 0.748 -6.758 1.00 0.00 H new ATOM 0 HA SER A 26 -7.551 2.983 -5.764 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.418 1.786 -4.726 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.358 0.493 -4.203 1.00 0.00 H new ATOM 0 HG SER A 26 -8.781 2.019 -2.510 1.00 0.00 H new ATOM 360 N SER A 27 -5.522 0.512 -4.949 1.00 0.00 N ATOM 361 CA SER A 27 -4.177 0.205 -4.479 1.00 0.00 C ATOM 362 C SER A 27 -3.138 0.550 -5.543 1.00 0.00 C ATOM 363 O SER A 27 -2.211 1.322 -5.295 1.00 0.00 O ATOM 364 CB SER A 27 -4.069 -1.275 -4.107 1.00 0.00 C ATOM 365 OG SER A 27 -4.403 -1.484 -2.746 1.00 0.00 O ATOM 0 H SER A 27 -6.063 -0.302 -5.241 1.00 0.00 H new ATOM 0 HA SER A 27 -3.981 0.810 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.732 -1.862 -4.742 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.055 -1.627 -4.294 1.00 0.00 H new ATOM 0 HG SER A 27 -4.328 -2.438 -2.533 1.00 0.00 H new ATOM 371 N LEU A 28 -3.301 -0.027 -6.728 1.00 0.00 N ATOM 372 CA LEU A 28 -2.378 0.218 -7.831 1.00 0.00 C ATOM 373 C LEU A 28 -2.230 1.713 -8.095 1.00 0.00 C ATOM 374 O LEU A 28 -1.138 2.269 -7.976 1.00 0.00 O ATOM 375 CB LEU A 28 -2.866 -0.489 -9.097 1.00 0.00 C ATOM 376 CG LEU A 28 -2.101 -0.168 -10.382 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.880 -1.065 -10.514 1.00 0.00 C ATOM 378 CD2 LEU A 28 -3.009 -0.318 -11.594 1.00 0.00 C ATOM 0 H LEU A 28 -4.063 -0.667 -6.950 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.403 -0.181 -7.552 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.819 -1.565 -8.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.915 -0.235 -9.249 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.762 0.867 -10.332 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.348 -0.822 -11.434 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.220 -0.909 -9.661 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.196 -2.108 -10.542 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.448 -0.086 -12.500 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.378 -1.342 -11.648 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.852 0.367 -11.504 1.00 0.00 H new ATOM 390 N ILE A 29 -3.336 2.358 -8.452 1.00 0.00 N ATOM 391 CA ILE A 29 -3.329 3.789 -8.729 1.00 0.00 C ATOM 392 C ILE A 29 -2.369 4.524 -7.800 1.00 0.00 C ATOM 393 O ILE A 29 -1.650 5.430 -8.225 1.00 0.00 O ATOM 394 CB ILE A 29 -4.737 4.397 -8.581 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.714 3.717 -9.541 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.694 5.897 -8.833 1.00 0.00 C ATOM 397 CD1 ILE A 29 -7.140 4.199 -9.393 1.00 0.00 C ATOM 0 H ILE A 29 -4.248 1.912 -8.556 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.996 3.910 -9.760 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.084 4.229 -7.562 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.385 3.891 -10.565 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.684 2.640 -9.375 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.696 6.313 -8.725 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.026 6.368 -8.112 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.330 6.086 -9.843 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.777 3.674 -10.105 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.488 4.000 -8.379 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.184 5.270 -9.588 1.00 0.00 H new ATOM 409 N CYS A 30 -2.362 4.128 -6.532 1.00 0.00 N ATOM 410 CA CYS A 30 -1.489 4.749 -5.543 1.00 0.00 C ATOM 411 C CYS A 30 -0.031 4.377 -5.794 1.00 0.00 C ATOM 412 O CYS A 30 0.838 5.246 -5.875 1.00 0.00 O ATOM 413 CB CYS A 30 -1.900 4.326 -4.132 1.00 0.00 C ATOM 414 SG CYS A 30 -0.959 5.131 -2.815 1.00 0.00 S ATOM 0 H CYS A 30 -2.951 3.380 -6.165 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.590 5.830 -5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.959 4.545 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.783 3.246 -4.040 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.381 4.710 -1.660 1.00 0.00 H new ATOM 420 N HIS A 31 0.230 3.079 -5.915 1.00 0.00 N ATOM 421 CA HIS A 31 1.584 2.592 -6.155 1.00 0.00 C ATOM 422 C HIS A 31 2.185 3.246 -7.396 1.00 0.00 C ATOM 423 O HIS A 31 3.359 3.615 -7.408 1.00 0.00 O ATOM 424 CB HIS A 31 1.579 1.071 -6.318 1.00 0.00 C ATOM 425 CG HIS A 31 2.745 0.549 -7.100 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.842 -0.044 -6.510 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.981 0.531 -8.432 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.703 -0.401 -7.446 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.204 -0.064 -8.622 1.00 0.00 N ATOM 0 H HIS A 31 -0.477 2.347 -5.851 1.00 0.00 H new ATOM 0 HA HIS A 31 2.197 2.857 -5.294 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.577 0.608 -5.331 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.656 0.770 -6.813 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.968 -0.185 -5.508 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.329 0.914 -9.203 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.653 -0.886 -7.278 1.00 0.00 H new ATOM 437 N ARG A 32 1.371 3.386 -8.438 1.00 0.00 N ATOM 438 CA ARG A 32 1.823 3.995 -9.683 1.00 0.00 C ATOM 439 C ARG A 32 2.423 5.374 -9.428 1.00 0.00 C ATOM 440 O ARG A 32 3.113 5.930 -10.283 1.00 0.00 O ATOM 441 CB ARG A 32 0.662 4.106 -10.672 1.00 0.00 C ATOM 442 CG ARG A 32 0.090 2.763 -11.095 1.00 0.00 C ATOM 443 CD ARG A 32 -1.071 2.931 -12.062 1.00 0.00 C ATOM 444 NE ARG A 32 -0.618 3.273 -13.407 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.408 3.797 -14.338 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.684 4.040 -14.069 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.922 4.081 -15.539 1.00 0.00 N ATOM 0 H ARG A 32 0.396 3.086 -8.444 1.00 0.00 H new ATOM 0 HA ARG A 32 2.596 3.356 -10.111 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.131 4.703 -10.222 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.001 4.642 -11.558 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.872 2.165 -11.564 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.245 2.215 -10.214 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.649 2.008 -12.098 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.738 3.711 -11.695 1.00 0.00 H new ATOM 0 HE ARG A 32 0.359 3.100 -13.645 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.061 3.825 -13.146 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.289 4.442 -14.785 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.059 3.897 -15.749 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.529 4.483 -16.253 1.00 0.00 H new ATOM 461 N ARG A 33 2.155 5.922 -8.247 1.00 0.00 N ATOM 462 CA ARG A 33 2.666 7.237 -7.881 1.00 0.00 C ATOM 463 C ARG A 33 4.037 7.122 -7.219 1.00 0.00 C ATOM 464 O ARG A 33 4.956 7.876 -7.539 1.00 0.00 O ATOM 465 CB ARG A 33 1.690 7.942 -6.937 1.00 0.00 C ATOM 466 CG ARG A 33 0.230 7.644 -7.237 1.00 0.00 C ATOM 467 CD ARG A 33 -0.311 8.553 -8.329 1.00 0.00 C ATOM 468 NE ARG A 33 -0.683 9.868 -7.812 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.802 10.950 -8.573 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.580 10.874 -9.878 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.144 12.111 -8.029 1.00 0.00 N ATOM 0 H ARG A 33 1.587 5.475 -7.527 1.00 0.00 H new ATOM 0 HA ARG A 33 2.769 7.826 -8.792 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.910 7.644 -5.912 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.852 9.018 -6.998 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.126 6.603 -7.544 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.362 7.770 -6.331 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.441 8.670 -9.109 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.180 8.086 -8.792 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.861 9.960 -6.812 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.317 9.983 -10.300 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.672 11.706 -10.460 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.316 12.173 -7.025 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.235 12.941 -8.614 1.00 0.00 H new ATOM 485 N SER A 34 4.165 6.175 -6.296 1.00 0.00 N ATOM 486 CA SER A 34 5.422 5.964 -5.587 1.00 0.00 C ATOM 487 C SER A 34 6.612 6.142 -6.525 1.00 0.00 C ATOM 488 O SER A 34 7.644 6.691 -6.139 1.00 0.00 O ATOM 489 CB SER A 34 5.453 4.567 -4.965 1.00 0.00 C ATOM 490 OG SER A 34 4.560 4.477 -3.867 1.00 0.00 O ATOM 0 H SER A 34 3.414 5.542 -6.021 1.00 0.00 H new ATOM 0 HA SER A 34 5.492 6.709 -4.794 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.186 3.825 -5.717 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.465 4.335 -4.634 1.00 0.00 H new ATOM 0 HG SER A 34 4.597 3.574 -3.488 1.00 0.00 H new ATOM 496 N HIS A 35 6.459 5.674 -7.759 1.00 0.00 N ATOM 497 CA HIS A 35 7.520 5.781 -8.754 1.00 0.00 C ATOM 498 C HIS A 35 7.800 7.242 -9.095 1.00 0.00 C ATOM 499 O HIS A 35 8.816 7.804 -8.684 1.00 0.00 O ATOM 500 CB HIS A 35 7.140 5.014 -10.021 1.00 0.00 C ATOM 501 CG HIS A 35 7.100 3.528 -9.831 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.172 2.800 -9.361 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.107 2.635 -10.050 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.841 1.523 -9.301 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.593 1.396 -9.713 1.00 0.00 N ATOM 0 H HIS A 35 5.611 5.217 -8.094 1.00 0.00 H new ATOM 0 HA HIS A 35 8.425 5.344 -8.332 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.163 5.355 -10.363 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.855 5.252 -10.809 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.117 2.856 -10.421 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.482 0.719 -8.971 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.074 0.520 -9.771 1.00 0.00 H new