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 24 THR OG1 : rot 180:sc= 0.0699 USER MOD Set 1.2: A 27 SER OG : rot 87:sc= 0.0762 USER MOD Set 2.1: A 15 CYS SG : rot -116:sc= -0.251 USER MOD Set 2.2: A 18 CYS SG : rot -126:sc= -0.738! USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.72 K(o=-4.4,f=-5.5) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.68! X(o=-4.4!,f=-4.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 151:sc= -0.221 (180deg=-0.963) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=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 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 -5.900 -7.983 -13.161 1.00 0.00 N ATOM 129 CA PRO A 12 -6.104 -7.027 -14.253 1.00 0.00 C ATOM 130 C PRO A 12 -5.257 -5.769 -14.089 1.00 0.00 C ATOM 131 O PRO A 12 -4.943 -5.089 -15.066 1.00 0.00 O ATOM 132 CB PRO A 12 -7.593 -6.686 -14.153 1.00 0.00 C ATOM 133 CG PRO A 12 -7.944 -6.939 -12.727 1.00 0.00 C ATOM 134 CD PRO A 12 -7.079 -8.088 -12.286 1.00 0.00 C ATOM 0 HA PRO A 12 -5.812 -7.442 -15.217 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.781 -5.648 -14.429 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.187 -7.307 -14.823 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.760 -6.055 -12.117 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.001 -7.184 -12.623 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.807 -8.005 -11.234 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.587 -9.044 -12.410 1.00 0.00 H new ATOM 142 N TYR A 13 -4.891 -5.467 -12.848 1.00 0.00 N ATOM 143 CA TYR A 13 -4.081 -4.289 -12.556 1.00 0.00 C ATOM 144 C TYR A 13 -2.614 -4.667 -12.378 1.00 0.00 C ATOM 145 O TYR A 13 -2.230 -5.243 -11.361 1.00 0.00 O ATOM 146 CB TYR A 13 -4.596 -3.591 -11.297 1.00 0.00 C ATOM 147 CG TYR A 13 -6.096 -3.404 -11.278 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.712 -2.477 -12.109 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.899 -4.157 -10.429 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.082 -2.303 -12.095 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.270 -3.991 -10.409 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.857 -3.062 -11.243 1.00 0.00 C ATOM 153 OH TYR A 13 -10.222 -2.893 -11.227 1.00 0.00 O ATOM 0 H TYR A 13 -5.142 -6.021 -12.029 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.161 -3.605 -13.401 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.300 -4.171 -10.423 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.116 -2.616 -11.210 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.109 -1.882 -12.778 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.443 -4.884 -9.774 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.544 -1.577 -12.747 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.879 -4.585 -9.744 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.620 -3.505 -10.573 1.00 0.00 H new ATOM 163 N GLU A 14 -1.799 -4.338 -13.376 1.00 0.00 N ATOM 164 CA GLU A 14 -0.374 -4.643 -13.330 1.00 0.00 C ATOM 165 C GLU A 14 0.459 -3.389 -13.580 1.00 0.00 C ATOM 166 O GLU A 14 0.120 -2.565 -14.430 1.00 0.00 O ATOM 167 CB GLU A 14 -0.026 -5.715 -14.364 1.00 0.00 C ATOM 168 CG GLU A 14 -0.525 -7.102 -13.995 1.00 0.00 C ATOM 169 CD GLU A 14 -0.757 -7.981 -15.209 1.00 0.00 C ATOM 170 OE1 GLU A 14 -1.723 -7.720 -15.955 1.00 0.00 O ATOM 171 OE2 GLU A 14 0.029 -8.930 -15.412 1.00 0.00 O ATOM 0 H GLU A 14 -2.101 -3.861 -14.225 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.141 -5.020 -12.334 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.450 -5.430 -15.327 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.056 -5.749 -14.489 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.200 -7.582 -13.337 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.455 -7.012 -13.433 1.00 0.00 H new ATOM 178 N CYS A 15 1.549 -3.252 -12.834 1.00 0.00 N ATOM 179 CA CYS A 15 2.431 -2.099 -12.973 1.00 0.00 C ATOM 180 C CYS A 15 3.656 -2.449 -13.814 1.00 0.00 C ATOM 181 O CYS A 15 4.519 -3.214 -13.383 1.00 0.00 O ATOM 182 CB CYS A 15 2.871 -1.598 -11.596 1.00 0.00 C ATOM 183 SG CYS A 15 4.350 -0.535 -11.629 1.00 0.00 S ATOM 0 H CYS A 15 1.843 -3.925 -12.126 1.00 0.00 H new ATOM 0 HA CYS A 15 1.877 -1.309 -13.480 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.049 -1.044 -11.143 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.068 -2.457 -10.955 1.00 0.00 H new ATOM 0 HG CYS A 15 5.317 -1.116 -10.983 1.00 0.00 H new ATOM 188 N ILE A 16 3.723 -1.884 -15.015 1.00 0.00 N ATOM 189 CA ILE A 16 4.842 -2.136 -15.915 1.00 0.00 C ATOM 190 C ILE A 16 6.108 -1.441 -15.426 1.00 0.00 C ATOM 191 O ILE A 16 7.212 -1.959 -15.585 1.00 0.00 O ATOM 192 CB ILE A 16 4.529 -1.661 -17.346 1.00 0.00 C ATOM 193 CG1 ILE A 16 3.253 -2.329 -17.861 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.700 -1.961 -18.271 1.00 0.00 C ATOM 195 CD1 ILE A 16 2.610 -1.594 -19.016 1.00 0.00 C ATOM 0 H ILE A 16 3.016 -1.249 -15.387 1.00 0.00 H new ATOM 0 HA ILE A 16 5.004 -3.214 -15.925 1.00 0.00 H new ATOM 0 HB ILE A 16 4.371 -0.583 -17.329 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.486 -3.347 -18.173 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.536 -2.403 -17.043 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.464 -1.620 -19.279 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.589 -1.444 -17.911 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.886 -3.035 -18.286 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.711 -2.124 -19.329 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.345 -0.584 -18.702 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.310 -1.543 -19.850 1.00 0.00 H new ATOM 207 N GLU A 17 5.938 -0.265 -14.828 1.00 0.00 N ATOM 208 CA GLU A 17 7.068 0.500 -14.315 1.00 0.00 C ATOM 209 C GLU A 17 8.033 -0.401 -13.549 1.00 0.00 C ATOM 210 O GLU A 17 9.251 -0.263 -13.662 1.00 0.00 O ATOM 211 CB GLU A 17 6.577 1.629 -13.406 1.00 0.00 C ATOM 212 CG GLU A 17 6.206 2.897 -14.157 1.00 0.00 C ATOM 213 CD GLU A 17 7.270 3.319 -15.150 1.00 0.00 C ATOM 214 OE1 GLU A 17 8.469 3.152 -14.844 1.00 0.00 O ATOM 215 OE2 GLU A 17 6.904 3.817 -16.236 1.00 0.00 O ATOM 0 H GLU A 17 5.030 0.177 -14.687 1.00 0.00 H new ATOM 0 HA GLU A 17 7.598 0.931 -15.165 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.709 1.282 -12.846 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.354 1.862 -12.678 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.265 2.741 -14.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.041 3.703 -13.442 1.00 0.00 H new ATOM 222 N CYS A 18 7.478 -1.323 -12.769 1.00 0.00 N ATOM 223 CA CYS A 18 8.287 -2.247 -11.983 1.00 0.00 C ATOM 224 C CYS A 18 7.864 -3.691 -12.237 1.00 0.00 C ATOM 225 O CYS A 18 8.703 -4.569 -12.438 1.00 0.00 O ATOM 226 CB CYS A 18 8.166 -1.923 -10.493 1.00 0.00 C ATOM 227 SG CYS A 18 6.620 -2.508 -9.728 1.00 0.00 S ATOM 0 H CYS A 18 6.471 -1.450 -12.664 1.00 0.00 H new ATOM 0 HA CYS A 18 9.327 -2.132 -12.289 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.010 -2.367 -9.966 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.239 -0.844 -10.360 1.00 0.00 H new ATOM 0 HG CYS A 18 6.023 -1.514 -9.141 1.00 0.00 H new ATOM 232 N GLY A 19 6.556 -3.930 -12.226 1.00 0.00 N ATOM 233 CA GLY A 19 6.044 -5.268 -12.456 1.00 0.00 C ATOM 234 C GLY A 19 5.328 -5.831 -11.244 1.00 0.00 C ATOM 235 O GLY A 19 5.609 -6.949 -10.811 1.00 0.00 O ATOM 0 H GLY A 19 5.842 -3.220 -12.062 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.359 -5.251 -13.303 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.869 -5.928 -12.726 1.00 0.00 H new ATOM 239 N LYS A 20 4.400 -5.055 -10.694 1.00 0.00 N ATOM 240 CA LYS A 20 3.641 -5.481 -9.525 1.00 0.00 C ATOM 241 C LYS A 20 2.166 -5.661 -9.870 1.00 0.00 C ATOM 242 O LYS A 20 1.611 -4.912 -10.673 1.00 0.00 O ATOM 243 CB LYS A 20 3.790 -4.460 -8.394 1.00 0.00 C ATOM 244 CG LYS A 20 3.713 -5.074 -7.007 1.00 0.00 C ATOM 245 CD LYS A 20 4.980 -5.840 -6.665 1.00 0.00 C ATOM 246 CE LYS A 20 6.049 -4.922 -6.092 1.00 0.00 C ATOM 247 NZ LYS A 20 5.586 -4.238 -4.853 1.00 0.00 N ATOM 0 H LYS A 20 4.156 -4.127 -11.040 1.00 0.00 H new ATOM 0 HA LYS A 20 4.039 -6.441 -9.195 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.745 -3.947 -8.503 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.010 -3.705 -8.492 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.551 -4.288 -6.269 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.855 -5.744 -6.952 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.749 -6.625 -5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.362 -6.331 -7.560 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.946 -5.501 -5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.325 -4.176 -6.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.403 -4.038 -4.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.115 -3.345 -5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.916 -4.852 -4.347 1.00 0.00 H new ATOM 261 N ALA A 21 1.536 -6.658 -9.256 1.00 0.00 N ATOM 262 CA ALA A 21 0.125 -6.933 -9.496 1.00 0.00 C ATOM 263 C ALA A 21 -0.717 -6.588 -8.272 1.00 0.00 C ATOM 264 O ALA A 21 -0.345 -6.901 -7.141 1.00 0.00 O ATOM 265 CB ALA A 21 -0.070 -8.392 -9.879 1.00 0.00 C ATOM 0 H ALA A 21 1.981 -7.288 -8.589 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.207 -6.304 -10.322 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.128 -8.584 -10.055 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.494 -8.609 -10.786 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.284 -9.031 -9.070 1.00 0.00 H new ATOM 271 N PHE A 22 -1.854 -5.940 -8.506 1.00 0.00 N ATOM 272 CA PHE A 22 -2.748 -5.550 -7.422 1.00 0.00 C ATOM 273 C PHE A 22 -4.170 -6.035 -7.690 1.00 0.00 C ATOM 274 O PHE A 22 -4.624 -6.064 -8.834 1.00 0.00 O ATOM 275 CB PHE A 22 -2.740 -4.030 -7.247 1.00 0.00 C ATOM 276 CG PHE A 22 -1.360 -3.445 -7.149 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.631 -3.161 -8.292 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.793 -3.180 -5.913 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.640 -2.624 -8.203 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.477 -2.642 -5.818 1.00 0.00 C ATOM 281 CZ PHE A 22 1.193 -2.363 -6.965 1.00 0.00 C ATOM 0 H PHE A 22 -2.178 -5.674 -9.436 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.390 -6.016 -6.504 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.261 -3.573 -8.088 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.300 -3.773 -6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.060 -3.361 -9.263 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.350 -3.396 -5.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.200 -2.409 -9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.908 -2.440 -4.849 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.185 -1.941 -6.894 1.00 0.00 H new ATOM 291 N LYS A 23 -4.869 -6.417 -6.626 1.00 0.00 N ATOM 292 CA LYS A 23 -6.239 -6.901 -6.743 1.00 0.00 C ATOM 293 C LYS A 23 -7.202 -5.748 -7.012 1.00 0.00 C ATOM 294 O LYS A 23 -8.047 -5.827 -7.904 1.00 0.00 O ATOM 295 CB LYS A 23 -6.653 -7.637 -5.467 1.00 0.00 C ATOM 296 CG LYS A 23 -8.024 -8.284 -5.555 1.00 0.00 C ATOM 297 CD LYS A 23 -7.968 -9.612 -6.293 1.00 0.00 C ATOM 298 CE LYS A 23 -9.361 -10.148 -6.581 1.00 0.00 C ATOM 299 NZ LYS A 23 -9.953 -10.822 -5.392 1.00 0.00 N ATOM 0 H LYS A 23 -4.508 -6.401 -5.672 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.283 -7.593 -7.584 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.912 -8.405 -5.244 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.645 -6.934 -4.634 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.418 -8.441 -4.551 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.713 -7.611 -6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.424 -9.486 -7.229 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.414 -10.337 -5.697 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.008 -9.328 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.315 -10.852 -7.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.903 -11.173 -5.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.349 -11.620 -5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.021 -10.144 -4.607 1.00 0.00 H new ATOM 313 N THR A 24 -7.067 -4.677 -6.236 1.00 0.00 N ATOM 314 CA THR A 24 -7.924 -3.509 -6.391 1.00 0.00 C ATOM 315 C THR A 24 -7.173 -2.360 -7.055 1.00 0.00 C ATOM 316 O THR A 24 -6.078 -1.992 -6.630 1.00 0.00 O ATOM 317 CB THR A 24 -8.473 -3.031 -5.033 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.391 -2.719 -4.150 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.358 -4.095 -4.403 1.00 0.00 C ATOM 0 H THR A 24 -6.372 -4.595 -5.494 1.00 0.00 H new ATOM 0 HA THR A 24 -8.757 -3.810 -7.026 1.00 0.00 H new ATOM 0 HB THR A 24 -9.072 -2.136 -5.202 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.748 -2.414 -3.290 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.734 -3.735 -3.445 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.197 -4.309 -5.065 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.778 -5.005 -4.246 1.00 0.00 H new ATOM 327 N LYS A 25 -7.769 -1.796 -8.100 1.00 0.00 N ATOM 328 CA LYS A 25 -7.158 -0.687 -8.823 1.00 0.00 C ATOM 329 C LYS A 25 -6.643 0.374 -7.857 1.00 0.00 C ATOM 330 O LYS A 25 -5.580 0.957 -8.069 1.00 0.00 O ATOM 331 CB LYS A 25 -8.167 -0.065 -9.791 1.00 0.00 C ATOM 332 CG LYS A 25 -7.534 0.851 -10.824 1.00 0.00 C ATOM 333 CD LYS A 25 -8.573 1.728 -11.503 1.00 0.00 C ATOM 334 CE LYS A 25 -8.101 2.192 -12.873 1.00 0.00 C ATOM 335 NZ LYS A 25 -9.065 3.138 -13.500 1.00 0.00 N ATOM 0 H LYS A 25 -8.675 -2.089 -8.465 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.313 -1.077 -9.390 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.704 -0.862 -10.305 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.905 0.499 -9.221 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.784 1.479 -10.344 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.016 0.253 -11.573 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.506 1.175 -11.607 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.784 2.595 -10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.128 2.674 -12.778 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.966 1.327 -13.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.708 3.431 -14.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.987 2.670 -13.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.175 3.975 -12.893 1.00 0.00 H new ATOM 349 N SER A 26 -7.403 0.620 -6.794 1.00 0.00 N ATOM 350 CA SER A 26 -7.024 1.613 -5.796 1.00 0.00 C ATOM 351 C SER A 26 -5.551 1.474 -5.424 1.00 0.00 C ATOM 352 O SER A 26 -4.815 2.459 -5.378 1.00 0.00 O ATOM 353 CB SER A 26 -7.894 1.468 -4.546 1.00 0.00 C ATOM 354 OG SER A 26 -9.258 1.709 -4.844 1.00 0.00 O ATOM 0 H SER A 26 -8.285 0.145 -6.602 1.00 0.00 H new ATOM 0 HA SER A 26 -7.180 2.603 -6.226 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.780 0.465 -4.134 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.556 2.167 -3.781 1.00 0.00 H new ATOM 0 HG SER A 26 -9.794 1.609 -4.029 1.00 0.00 H new ATOM 360 N SER A 27 -5.128 0.242 -5.158 1.00 0.00 N ATOM 361 CA SER A 27 -3.744 -0.028 -4.786 1.00 0.00 C ATOM 362 C SER A 27 -2.789 0.406 -5.894 1.00 0.00 C ATOM 363 O SER A 27 -1.772 1.052 -5.636 1.00 0.00 O ATOM 364 CB SER A 27 -3.555 -1.516 -4.487 1.00 0.00 C ATOM 365 OG SER A 27 -4.361 -1.924 -3.396 1.00 0.00 O ATOM 0 H SER A 27 -5.724 -0.585 -5.193 1.00 0.00 H new ATOM 0 HA SER A 27 -3.516 0.547 -3.888 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.809 -2.102 -5.370 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.507 -1.715 -4.263 1.00 0.00 H new ATOM 0 HG SER A 27 -5.251 -2.174 -3.722 1.00 0.00 H new ATOM 371 N LEU A 28 -3.123 0.046 -7.128 1.00 0.00 N ATOM 372 CA LEU A 28 -2.295 0.396 -8.277 1.00 0.00 C ATOM 373 C LEU A 28 -2.231 1.909 -8.461 1.00 0.00 C ATOM 374 O LEU A 28 -1.177 2.462 -8.775 1.00 0.00 O ATOM 375 CB LEU A 28 -2.845 -0.259 -9.545 1.00 0.00 C ATOM 376 CG LEU A 28 -2.132 0.099 -10.850 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.969 -0.849 -11.100 1.00 0.00 C ATOM 378 CD2 LEU A 28 -3.108 0.069 -12.017 1.00 0.00 C ATOM 0 H LEU A 28 -3.961 -0.488 -7.359 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.286 0.027 -8.092 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.805 -1.341 -9.418 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.896 0.012 -9.643 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.736 1.111 -10.760 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.474 -0.579 -12.033 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.258 -0.777 -10.277 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.341 -1.871 -11.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.583 0.326 -12.937 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.534 -0.930 -12.109 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.907 0.789 -11.842 1.00 0.00 H new ATOM 390 N ILE A 29 -3.365 2.573 -8.261 1.00 0.00 N ATOM 391 CA ILE A 29 -3.437 4.022 -8.401 1.00 0.00 C ATOM 392 C ILE A 29 -2.460 4.714 -7.456 1.00 0.00 C ATOM 393 O ILE A 29 -1.811 5.693 -7.825 1.00 0.00 O ATOM 394 CB ILE A 29 -4.859 4.545 -8.125 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.841 3.982 -9.154 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.877 6.066 -8.144 1.00 0.00 C ATOM 397 CD1 ILE A 29 -7.226 4.583 -9.059 1.00 0.00 C ATOM 0 H ILE A 29 -4.246 2.130 -8.001 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.168 4.253 -9.432 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.168 4.210 -7.135 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.446 4.156 -10.155 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.912 2.902 -9.023 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.889 6.420 -7.947 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.203 6.447 -7.377 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.552 6.422 -9.122 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.869 4.137 -9.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.641 4.386 -8.071 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.167 5.659 -9.220 1.00 0.00 H new ATOM 409 N CYS A 30 -2.361 4.199 -6.236 1.00 0.00 N ATOM 410 CA CYS A 30 -1.462 4.767 -5.237 1.00 0.00 C ATOM 411 C CYS A 30 -0.016 4.374 -5.520 1.00 0.00 C ATOM 412 O CYS A 30 0.882 5.216 -5.502 1.00 0.00 O ATOM 413 CB CYS A 30 -1.864 4.302 -3.836 1.00 0.00 C ATOM 414 SG CYS A 30 -3.060 5.382 -3.015 1.00 0.00 S ATOM 0 H CYS A 30 -2.892 3.389 -5.914 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.541 5.853 -5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.284 3.298 -3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.969 4.232 -3.217 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.339 4.905 -1.838 1.00 0.00 H new ATOM 420 N HIS A 31 0.203 3.089 -5.781 1.00 0.00 N ATOM 421 CA HIS A 31 1.541 2.584 -6.067 1.00 0.00 C ATOM 422 C HIS A 31 2.142 3.294 -7.277 1.00 0.00 C ATOM 423 O HIS A 31 3.238 3.849 -7.201 1.00 0.00 O ATOM 424 CB HIS A 31 1.498 1.076 -6.316 1.00 0.00 C ATOM 425 CG HIS A 31 2.785 0.518 -6.841 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.962 0.538 -6.123 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.075 -0.079 -8.020 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.921 -0.021 -6.839 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.408 -0.405 -7.995 1.00 0.00 N ATOM 0 H HIS A 31 -0.529 2.379 -5.800 1.00 0.00 H new ATOM 0 HA HIS A 31 2.171 2.784 -5.200 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.245 0.569 -5.385 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.700 0.856 -7.025 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.075 0.924 -5.186 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.386 -0.265 -8.830 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.949 -0.143 -6.532 1.00 0.00 H new ATOM 437 N ARG A 32 1.418 3.270 -8.391 1.00 0.00 N ATOM 438 CA ARG A 32 1.881 3.910 -9.617 1.00 0.00 C ATOM 439 C ARG A 32 2.648 5.192 -9.305 1.00 0.00 C ATOM 440 O ARG A 32 3.792 5.361 -9.727 1.00 0.00 O ATOM 441 CB ARG A 32 0.697 4.221 -10.533 1.00 0.00 C ATOM 442 CG ARG A 32 0.207 3.020 -11.325 1.00 0.00 C ATOM 443 CD ARG A 32 1.001 2.838 -12.609 1.00 0.00 C ATOM 444 NE ARG A 32 0.800 3.947 -13.538 1.00 0.00 N ATOM 445 CZ ARG A 32 1.647 4.249 -14.516 1.00 0.00 C ATOM 446 NH1 ARG A 32 2.746 3.527 -14.692 1.00 0.00 N ATOM 447 NH2 ARG A 32 1.395 5.273 -15.321 1.00 0.00 N ATOM 0 H ARG A 32 0.509 2.815 -8.470 1.00 0.00 H new ATOM 0 HA ARG A 32 2.554 3.220 -10.126 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.125 4.608 -9.931 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.983 5.011 -11.227 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.290 2.121 -10.714 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.849 3.146 -11.564 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.061 2.752 -12.371 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.706 1.905 -13.089 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.036 4.521 -13.430 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.942 2.738 -14.076 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.395 3.761 -15.444 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.550 5.829 -15.189 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.046 5.504 -16.072 1.00 0.00 H new ATOM 461 N ARG A 33 2.009 6.092 -8.564 1.00 0.00 N ATOM 462 CA ARG A 33 2.630 7.359 -8.197 1.00 0.00 C ATOM 463 C ARG A 33 4.013 7.132 -7.592 1.00 0.00 C ATOM 464 O ARG A 33 4.966 7.840 -7.915 1.00 0.00 O ATOM 465 CB ARG A 33 1.746 8.116 -7.205 1.00 0.00 C ATOM 466 CG ARG A 33 0.262 7.831 -7.370 1.00 0.00 C ATOM 467 CD ARG A 33 -0.584 9.023 -6.954 1.00 0.00 C ATOM 468 NE ARG A 33 -0.624 10.054 -7.988 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.415 11.120 -7.933 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.228 11.294 -6.900 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.394 12.014 -8.913 1.00 0.00 N ATOM 0 H ARG A 33 1.062 5.967 -8.206 1.00 0.00 H new ATOM 0 HA ARG A 33 2.742 7.956 -9.102 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.047 7.854 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.917 9.186 -7.322 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.052 7.580 -8.410 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.012 6.963 -6.771 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.598 8.689 -6.736 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.184 9.448 -6.034 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.011 9.950 -8.797 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.247 10.608 -6.145 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.834 12.113 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.770 11.883 -9.709 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.002 12.832 -8.870 1.00 0.00 H new ATOM 485 N SER A 34 4.113 6.140 -6.713 1.00 0.00 N ATOM 486 CA SER A 34 5.377 5.822 -6.059 1.00 0.00 C ATOM 487 C SER A 34 6.533 5.882 -7.054 1.00 0.00 C ATOM 488 O SER A 34 7.685 6.090 -6.673 1.00 0.00 O ATOM 489 CB SER A 34 5.311 4.434 -5.421 1.00 0.00 C ATOM 490 OG SER A 34 6.380 4.239 -4.511 1.00 0.00 O ATOM 0 H SER A 34 3.334 5.543 -6.437 1.00 0.00 H new ATOM 0 HA SER A 34 5.551 6.564 -5.280 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.360 4.314 -4.901 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.347 3.671 -6.198 1.00 0.00 H new ATOM 0 HG SER A 34 6.314 3.345 -4.116 1.00 0.00 H new ATOM 496 N HIS A 35 6.216 5.698 -8.332 1.00 0.00 N ATOM 497 CA HIS A 35 7.226 5.732 -9.383 1.00 0.00 C ATOM 498 C HIS A 35 7.377 7.141 -9.947 1.00 0.00 C ATOM 499 O HIS A 35 7.422 7.334 -11.162 1.00 0.00 O ATOM 500 CB HIS A 35 6.860 4.758 -10.503 1.00 0.00 C ATOM 501 CG HIS A 35 6.987 3.318 -10.111 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.198 2.714 -9.847 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.045 2.362 -9.936 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.996 1.448 -9.528 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.697 1.209 -9.575 1.00 0.00 N ATOM 0 H HIS A 35 5.267 5.524 -8.664 1.00 0.00 H new ATOM 0 HA HIS A 35 8.178 5.431 -8.947 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.835 4.951 -10.820 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.501 4.949 -11.364 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.108 3.173 -9.891 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.979 2.484 -10.058 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.762 0.731 -9.272 1.00 0.00 H new