USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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 120:sc= -2.01 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 1.18 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.29 K(o=-2.2,f=-6.9!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.0746 K(o=-2.2,f=-4.4) USER MOD Set 2.1: A 24 THR OG1 : rot 19:sc= 0.449 USER MOD Set 2.2: A 27 SER OG : rot -34:sc= 0.8 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0.188 (180deg=0.18) 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=-0.00483 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 -6.099 -7.927 -13.010 1.00 0.00 N ATOM 129 CA PRO A 12 -6.433 -6.972 -14.071 1.00 0.00 C ATOM 130 C PRO A 12 -5.625 -5.683 -13.966 1.00 0.00 C ATOM 131 O PRO A 12 -5.642 -4.852 -14.874 1.00 0.00 O ATOM 132 CB PRO A 12 -7.920 -6.691 -13.841 1.00 0.00 C ATOM 133 CG PRO A 12 -8.138 -6.969 -12.393 1.00 0.00 C ATOM 134 CD PRO A 12 -7.195 -8.085 -12.039 1.00 0.00 C ATOM 0 HA PRO A 12 -6.208 -7.368 -15.061 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.171 -5.660 -14.088 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.545 -7.330 -14.465 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.937 -6.083 -11.791 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.172 -7.256 -12.202 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.838 -7.999 -11.013 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.674 -9.060 -12.129 1.00 0.00 H new ATOM 142 N TYR A 13 -4.918 -5.522 -12.853 1.00 0.00 N ATOM 143 CA TYR A 13 -4.105 -4.333 -12.629 1.00 0.00 C ATOM 144 C TYR A 13 -2.650 -4.709 -12.363 1.00 0.00 C ATOM 145 O TYR A 13 -2.350 -5.445 -11.424 1.00 0.00 O ATOM 146 CB TYR A 13 -4.658 -3.526 -11.452 1.00 0.00 C ATOM 147 CG TYR A 13 -6.168 -3.515 -11.382 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.921 -2.793 -12.299 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.842 -4.228 -10.398 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.301 -2.779 -12.238 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.222 -4.222 -10.330 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.947 -3.496 -11.252 1.00 0.00 C ATOM 153 OH TYR A 13 -10.321 -3.486 -11.188 1.00 0.00 O ATOM 0 H TYR A 13 -4.892 -6.200 -12.092 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.144 -3.722 -13.531 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.263 -3.937 -10.523 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.299 -2.500 -11.525 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.419 -2.233 -13.074 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.277 -4.797 -9.674 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.871 -2.210 -12.958 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.730 -4.783 -9.559 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.618 -4.042 -10.437 1.00 0.00 H new ATOM 163 N GLU A 14 -1.752 -4.197 -13.198 1.00 0.00 N ATOM 164 CA GLU A 14 -0.328 -4.479 -13.055 1.00 0.00 C ATOM 165 C GLU A 14 0.503 -3.224 -13.303 1.00 0.00 C ATOM 166 O GLU A 14 0.279 -2.499 -14.273 1.00 0.00 O ATOM 167 CB GLU A 14 0.096 -5.585 -14.024 1.00 0.00 C ATOM 168 CG GLU A 14 -0.326 -6.976 -13.581 1.00 0.00 C ATOM 169 CD GLU A 14 -0.523 -7.925 -14.748 1.00 0.00 C ATOM 170 OE1 GLU A 14 0.027 -7.651 -15.835 1.00 0.00 O ATOM 171 OE2 GLU A 14 -1.228 -8.941 -14.573 1.00 0.00 O ATOM 0 H GLU A 14 -1.985 -3.585 -13.980 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.151 -4.814 -12.033 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.331 -5.380 -15.006 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.180 -5.562 -14.137 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.429 -7.384 -12.909 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.254 -6.907 -13.013 1.00 0.00 H new ATOM 178 N CYS A 15 1.463 -2.973 -12.419 1.00 0.00 N ATOM 179 CA CYS A 15 2.328 -1.805 -12.540 1.00 0.00 C ATOM 180 C CYS A 15 3.504 -2.094 -13.469 1.00 0.00 C ATOM 181 O CYS A 15 4.596 -2.437 -13.015 1.00 0.00 O ATOM 182 CB CYS A 15 2.843 -1.382 -11.163 1.00 0.00 C ATOM 183 SG CYS A 15 4.083 -0.048 -11.211 1.00 0.00 S ATOM 0 H CYS A 15 1.662 -3.563 -11.611 1.00 0.00 H new ATOM 0 HA CYS A 15 1.742 -0.991 -12.967 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.999 -1.057 -10.555 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.278 -2.250 -10.667 1.00 0.00 H new ATOM 0 HG CYS A 15 3.643 0.978 -10.545 1.00 0.00 H new ATOM 188 N ILE A 16 3.272 -1.952 -14.769 1.00 0.00 N ATOM 189 CA ILE A 16 4.312 -2.195 -15.761 1.00 0.00 C ATOM 190 C ILE A 16 5.630 -1.550 -15.346 1.00 0.00 C ATOM 191 O ILE A 16 6.706 -2.050 -15.672 1.00 0.00 O ATOM 192 CB ILE A 16 3.905 -1.659 -17.146 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.629 -2.351 -17.631 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.035 -1.860 -18.145 1.00 0.00 C ATOM 195 CD1 ILE A 16 1.856 -1.546 -18.652 1.00 0.00 C ATOM 0 H ILE A 16 2.373 -1.670 -15.160 1.00 0.00 H new ATOM 0 HA ILE A 16 4.443 -3.275 -15.822 1.00 0.00 H new ATOM 0 HB ILE A 16 3.707 -0.591 -17.061 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.891 -3.316 -18.064 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.985 -2.550 -16.774 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.732 -1.476 -19.119 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.922 -1.325 -17.804 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.262 -2.923 -18.228 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.964 -2.097 -18.951 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.563 -0.591 -18.216 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.483 -1.369 -19.526 1.00 0.00 H new ATOM 207 N GLU A 17 5.536 -0.439 -14.623 1.00 0.00 N ATOM 208 CA GLU A 17 6.722 0.273 -14.161 1.00 0.00 C ATOM 209 C GLU A 17 7.768 -0.700 -13.626 1.00 0.00 C ATOM 210 O GLU A 17 8.864 -0.816 -14.174 1.00 0.00 O ATOM 211 CB GLU A 17 6.347 1.285 -13.076 1.00 0.00 C ATOM 212 CG GLU A 17 7.252 2.505 -13.042 1.00 0.00 C ATOM 213 CD GLU A 17 7.279 3.248 -14.364 1.00 0.00 C ATOM 214 OE1 GLU A 17 6.254 3.223 -15.079 1.00 0.00 O ATOM 215 OE2 GLU A 17 8.323 3.853 -14.684 1.00 0.00 O ATOM 0 H GLU A 17 4.652 -0.013 -14.345 1.00 0.00 H new ATOM 0 HA GLU A 17 7.148 0.805 -15.011 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.319 1.610 -13.234 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.379 0.792 -12.104 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.915 3.181 -12.256 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.264 2.195 -12.783 1.00 0.00 H new ATOM 222 N CYS A 18 7.421 -1.398 -12.549 1.00 0.00 N ATOM 223 CA CYS A 18 8.328 -2.362 -11.937 1.00 0.00 C ATOM 224 C CYS A 18 7.952 -3.788 -12.329 1.00 0.00 C ATOM 225 O CYS A 18 8.815 -4.598 -12.664 1.00 0.00 O ATOM 226 CB CYS A 18 8.306 -2.217 -10.414 1.00 0.00 C ATOM 227 SG CYS A 18 6.634 -2.191 -9.693 1.00 0.00 S ATOM 0 H CYS A 18 6.518 -1.314 -12.082 1.00 0.00 H new ATOM 0 HA CYS A 18 9.335 -2.158 -12.301 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.867 -3.041 -9.973 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.822 -1.297 -10.140 1.00 0.00 H new ATOM 0 HG CYS A 18 5.913 -1.297 -10.301 1.00 0.00 H new ATOM 232 N GLY A 19 6.657 -4.086 -12.284 1.00 0.00 N ATOM 233 CA GLY A 19 6.189 -5.414 -12.637 1.00 0.00 C ATOM 234 C GLY A 19 5.497 -6.111 -11.482 1.00 0.00 C ATOM 235 O GLY A 19 5.872 -7.220 -11.102 1.00 0.00 O ATOM 0 H GLY A 19 5.924 -3.432 -12.010 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.500 -5.341 -13.479 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.034 -6.018 -12.968 1.00 0.00 H new ATOM 239 N LYS A 20 4.485 -5.458 -10.920 1.00 0.00 N ATOM 240 CA LYS A 20 3.738 -6.020 -9.801 1.00 0.00 C ATOM 241 C LYS A 20 2.243 -6.044 -10.102 1.00 0.00 C ATOM 242 O LYS A 20 1.723 -5.158 -10.779 1.00 0.00 O ATOM 243 CB LYS A 20 4.001 -5.212 -8.529 1.00 0.00 C ATOM 244 CG LYS A 20 3.902 -6.034 -7.255 1.00 0.00 C ATOM 245 CD LYS A 20 2.488 -6.032 -6.698 1.00 0.00 C ATOM 246 CE LYS A 20 2.296 -7.129 -5.662 1.00 0.00 C ATOM 247 NZ LYS A 20 2.193 -8.475 -6.292 1.00 0.00 N ATOM 0 H LYS A 20 4.163 -4.538 -11.222 1.00 0.00 H new ATOM 0 HA LYS A 20 4.076 -7.045 -9.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.995 -4.769 -8.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.288 -4.389 -8.477 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.213 -7.059 -7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.588 -5.634 -6.509 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.275 -5.063 -6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.775 -6.169 -7.511 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.132 -7.118 -4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.394 -6.929 -5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.962 -9.182 -5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.445 -8.464 -7.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.100 -8.720 -6.737 1.00 0.00 H new ATOM 261 N ALA A 21 1.558 -7.063 -9.594 1.00 0.00 N ATOM 262 CA ALA A 21 0.122 -7.199 -9.805 1.00 0.00 C ATOM 263 C ALA A 21 -0.655 -6.853 -8.540 1.00 0.00 C ATOM 264 O ALA A 21 -0.323 -7.317 -7.449 1.00 0.00 O ATOM 265 CB ALA A 21 -0.212 -8.612 -10.262 1.00 0.00 C ATOM 0 H ALA A 21 1.974 -7.807 -9.033 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.174 -6.496 -10.584 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.287 -8.700 -10.416 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.307 -8.824 -11.197 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.105 -9.325 -9.501 1.00 0.00 H new ATOM 271 N PHE A 22 -1.690 -6.034 -8.692 1.00 0.00 N ATOM 272 CA PHE A 22 -2.513 -5.623 -7.560 1.00 0.00 C ATOM 273 C PHE A 22 -3.938 -6.148 -7.706 1.00 0.00 C ATOM 274 O PHE A 22 -4.496 -6.168 -8.804 1.00 0.00 O ATOM 275 CB PHE A 22 -2.529 -4.098 -7.440 1.00 0.00 C ATOM 276 CG PHE A 22 -1.158 -3.488 -7.371 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.368 -3.396 -8.505 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.659 -3.007 -6.171 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.894 -2.836 -8.444 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.602 -2.446 -6.103 1.00 0.00 C ATOM 281 CZ PHE A 22 1.379 -2.359 -7.242 1.00 0.00 C ATOM 0 H PHE A 22 -1.979 -5.642 -9.588 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.079 -6.047 -6.654 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.061 -3.680 -8.294 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.088 -3.818 -6.547 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.743 -3.766 -9.448 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.263 -3.071 -5.278 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.500 -2.771 -9.335 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.979 -2.076 -5.161 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.364 -1.919 -7.193 1.00 0.00 H new ATOM 291 N LYS A 23 -4.523 -6.572 -6.591 1.00 0.00 N ATOM 292 CA LYS A 23 -5.884 -7.097 -6.592 1.00 0.00 C ATOM 293 C LYS A 23 -6.890 -5.998 -6.920 1.00 0.00 C ATOM 294 O LYS A 23 -7.799 -6.195 -7.727 1.00 0.00 O ATOM 295 CB LYS A 23 -6.214 -7.717 -5.233 1.00 0.00 C ATOM 296 CG LYS A 23 -7.618 -8.290 -5.151 1.00 0.00 C ATOM 297 CD LYS A 23 -7.657 -9.739 -5.609 1.00 0.00 C ATOM 298 CE LYS A 23 -9.030 -10.356 -5.392 1.00 0.00 C ATOM 299 NZ LYS A 23 -9.965 -10.033 -6.505 1.00 0.00 N ATOM 0 H LYS A 23 -4.076 -6.562 -5.674 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.950 -7.867 -7.361 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.495 -8.508 -5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.094 -6.959 -4.459 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.980 -8.222 -4.125 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.292 -7.694 -5.767 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.395 -9.795 -6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.908 -10.314 -5.064 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.932 -11.438 -5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.446 -9.995 -4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.890 -10.472 -6.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.079 -9.002 -6.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.581 -10.400 -7.399 1.00 0.00 H new ATOM 313 N THR A 24 -6.722 -4.840 -6.289 1.00 0.00 N ATOM 314 CA THR A 24 -7.615 -3.710 -6.514 1.00 0.00 C ATOM 315 C THR A 24 -6.952 -2.651 -7.387 1.00 0.00 C ATOM 316 O THR A 24 -5.726 -2.597 -7.494 1.00 0.00 O ATOM 317 CB THR A 24 -8.050 -3.066 -5.185 1.00 0.00 C ATOM 318 OG1 THR A 24 -6.900 -2.760 -4.388 1.00 0.00 O ATOM 319 CG2 THR A 24 -8.977 -3.992 -4.412 1.00 0.00 C ATOM 0 H THR A 24 -5.975 -4.660 -5.618 1.00 0.00 H new ATOM 0 HA THR A 24 -8.495 -4.099 -7.026 1.00 0.00 H new ATOM 0 HB THR A 24 -8.589 -2.146 -5.413 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.103 -2.741 -4.958 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.271 -3.515 -3.477 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.865 -4.198 -5.009 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.460 -4.927 -4.196 1.00 0.00 H new ATOM 327 N LYS A 25 -7.769 -1.807 -8.008 1.00 0.00 N ATOM 328 CA LYS A 25 -7.262 -0.746 -8.870 1.00 0.00 C ATOM 329 C LYS A 25 -6.688 0.400 -8.043 1.00 0.00 C ATOM 330 O LYS A 25 -5.558 0.834 -8.268 1.00 0.00 O ATOM 331 CB LYS A 25 -8.377 -0.224 -9.780 1.00 0.00 C ATOM 332 CG LYS A 25 -7.904 0.805 -10.792 1.00 0.00 C ATOM 333 CD LYS A 25 -9.005 1.793 -11.138 1.00 0.00 C ATOM 334 CE LYS A 25 -8.758 2.454 -12.486 1.00 0.00 C ATOM 335 NZ LYS A 25 -10.029 2.861 -13.146 1.00 0.00 N ATOM 0 H LYS A 25 -8.786 -1.837 -7.930 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.464 -1.162 -9.485 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.825 -1.064 -10.311 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.160 0.218 -9.164 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.044 1.342 -10.391 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.570 0.299 -11.698 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.965 1.278 -11.155 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.067 2.557 -10.363 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.123 3.329 -12.350 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.217 1.765 -13.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.817 3.307 -14.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.625 2.022 -13.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.534 3.538 -12.539 1.00 0.00 H new ATOM 349 N SER A 26 -7.472 0.883 -7.086 1.00 0.00 N ATOM 350 CA SER A 26 -7.042 1.980 -6.226 1.00 0.00 C ATOM 351 C SER A 26 -5.645 1.719 -5.671 1.00 0.00 C ATOM 352 O SER A 26 -4.796 2.611 -5.652 1.00 0.00 O ATOM 353 CB SER A 26 -8.032 2.174 -5.076 1.00 0.00 C ATOM 354 OG SER A 26 -8.157 0.992 -4.306 1.00 0.00 O ATOM 0 H SER A 26 -8.409 0.533 -6.886 1.00 0.00 H new ATOM 0 HA SER A 26 -7.012 2.889 -6.827 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.698 2.993 -4.439 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.006 2.457 -5.475 1.00 0.00 H new ATOM 0 HG SER A 26 -8.794 1.143 -3.577 1.00 0.00 H new ATOM 360 N SER A 27 -5.415 0.491 -5.219 1.00 0.00 N ATOM 361 CA SER A 27 -4.123 0.112 -4.659 1.00 0.00 C ATOM 362 C SER A 27 -2.996 0.403 -5.646 1.00 0.00 C ATOM 363 O SER A 27 -1.933 0.894 -5.266 1.00 0.00 O ATOM 364 CB SER A 27 -4.119 -1.372 -4.288 1.00 0.00 C ATOM 365 OG SER A 27 -4.336 -2.184 -5.429 1.00 0.00 O ATOM 0 H SER A 27 -6.106 -0.259 -5.229 1.00 0.00 H new ATOM 0 HA SER A 27 -3.958 0.705 -3.759 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.166 -1.633 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.894 -1.567 -3.547 1.00 0.00 H new ATOM 0 HG SER A 27 -4.942 -1.724 -6.047 1.00 0.00 H new ATOM 371 N LEU A 28 -3.238 0.097 -6.917 1.00 0.00 N ATOM 372 CA LEU A 28 -2.245 0.326 -7.960 1.00 0.00 C ATOM 373 C LEU A 28 -2.072 1.817 -8.231 1.00 0.00 C ATOM 374 O LEU A 28 -0.968 2.353 -8.127 1.00 0.00 O ATOM 375 CB LEU A 28 -2.654 -0.393 -9.247 1.00 0.00 C ATOM 376 CG LEU A 28 -1.915 0.030 -10.517 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.532 -0.601 -10.565 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.719 -0.347 -11.753 1.00 0.00 C ATOM 0 H LEU A 28 -4.113 -0.310 -7.249 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.292 -0.074 -7.613 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.506 -1.463 -9.104 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.721 -0.237 -9.403 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.797 1.113 -10.502 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.021 -0.289 -11.476 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.045 -0.280 -9.697 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.627 -1.687 -10.556 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.178 -0.038 -12.647 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.869 -1.426 -11.774 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.687 0.153 -11.724 1.00 0.00 H new ATOM 390 N ILE A 29 -3.169 2.482 -8.576 1.00 0.00 N ATOM 391 CA ILE A 29 -3.139 3.911 -8.857 1.00 0.00 C ATOM 392 C ILE A 29 -2.189 4.638 -7.911 1.00 0.00 C ATOM 393 O ILE A 29 -1.397 5.480 -8.336 1.00 0.00 O ATOM 394 CB ILE A 29 -4.541 4.538 -8.740 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.484 3.931 -9.781 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.462 6.048 -8.906 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.947 4.049 -9.415 1.00 0.00 C ATOM 0 H ILE A 29 -4.090 2.053 -8.668 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.784 4.023 -9.882 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.937 4.321 -7.748 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.317 4.422 -10.740 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.235 2.878 -9.914 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.461 6.476 -8.821 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.820 6.466 -8.130 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.048 6.285 -9.886 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.556 3.598 -10.199 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.129 3.534 -8.472 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.212 5.101 -9.310 1.00 0.00 H new ATOM 409 N CYS A 30 -2.273 4.306 -6.628 1.00 0.00 N ATOM 410 CA CYS A 30 -1.420 4.926 -5.620 1.00 0.00 C ATOM 411 C CYS A 30 0.038 4.523 -5.819 1.00 0.00 C ATOM 412 O CYS A 30 0.938 5.361 -5.762 1.00 0.00 O ATOM 413 CB CYS A 30 -1.883 4.533 -4.217 1.00 0.00 C ATOM 414 SG CYS A 30 -0.824 5.152 -2.889 1.00 0.00 S ATOM 0 H CYS A 30 -2.923 3.611 -6.261 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.498 6.008 -5.730 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.896 4.905 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.930 3.446 -4.153 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.299 4.769 -1.741 1.00 0.00 H new ATOM 420 N HIS A 31 0.263 3.234 -6.052 1.00 0.00 N ATOM 421 CA HIS A 31 1.612 2.719 -6.258 1.00 0.00 C ATOM 422 C HIS A 31 2.255 3.357 -7.486 1.00 0.00 C ATOM 423 O HIS A 31 3.455 3.633 -7.498 1.00 0.00 O ATOM 424 CB HIS A 31 1.582 1.198 -6.416 1.00 0.00 C ATOM 425 CG HIS A 31 2.896 0.613 -6.832 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.984 0.530 -5.988 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.294 0.078 -8.010 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.994 -0.029 -6.630 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.602 -0.313 -7.858 1.00 0.00 N ATOM 0 H HIS A 31 -0.471 2.527 -6.103 1.00 0.00 H new ATOM 0 HA HIS A 31 2.209 2.974 -5.383 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.277 0.749 -5.471 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.825 0.933 -7.154 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.695 -0.023 -8.903 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.974 -0.221 -6.220 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.177 -0.752 -8.577 1.00 0.00 H new ATOM 437 N ARG A 32 1.450 3.587 -8.518 1.00 0.00 N ATOM 438 CA ARG A 32 1.941 4.189 -9.751 1.00 0.00 C ATOM 439 C ARG A 32 2.506 5.582 -9.488 1.00 0.00 C ATOM 440 O ARG A 32 3.174 6.164 -10.343 1.00 0.00 O ATOM 441 CB ARG A 32 0.818 4.270 -10.787 1.00 0.00 C ATOM 442 CG ARG A 32 0.392 2.916 -11.330 1.00 0.00 C ATOM 443 CD ARG A 32 -0.666 3.058 -12.413 1.00 0.00 C ATOM 444 NE ARG A 32 -0.075 3.184 -13.743 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.707 3.721 -14.780 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.943 4.181 -14.642 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.102 3.800 -15.959 1.00 0.00 N ATOM 0 H ARG A 32 0.454 3.365 -8.524 1.00 0.00 H new ATOM 0 HA ARG A 32 2.740 3.558 -10.140 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.046 4.760 -10.337 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.144 4.898 -11.616 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.260 2.395 -11.734 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.002 2.303 -10.517 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.326 2.191 -12.390 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.282 3.933 -12.206 1.00 0.00 H new ATOM 0 HE ARG A 32 0.875 2.841 -13.883 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.411 4.123 -13.737 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.426 4.593 -15.440 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.849 3.448 -16.069 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.588 4.213 -16.755 1.00 0.00 H new ATOM 461 N ARG A 33 2.232 6.111 -8.300 1.00 0.00 N ATOM 462 CA ARG A 33 2.711 7.436 -7.925 1.00 0.00 C ATOM 463 C ARG A 33 4.043 7.344 -7.186 1.00 0.00 C ATOM 464 O ARG A 33 4.997 8.048 -7.515 1.00 0.00 O ATOM 465 CB ARG A 33 1.678 8.146 -7.048 1.00 0.00 C ATOM 466 CG ARG A 33 0.243 7.753 -7.358 1.00 0.00 C ATOM 467 CD ARG A 33 -0.193 8.265 -8.723 1.00 0.00 C ATOM 468 NE ARG A 33 -0.284 9.722 -8.757 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.355 10.401 -8.361 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.420 9.757 -7.903 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.363 11.726 -8.423 1.00 0.00 N ATOM 0 H ARG A 33 1.681 5.642 -7.581 1.00 0.00 H new ATOM 0 HA ARG A 33 2.860 8.012 -8.838 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.888 7.925 -6.002 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.786 9.223 -7.174 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.147 6.668 -7.328 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.419 8.153 -6.590 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.515 7.928 -9.480 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.161 7.835 -8.979 1.00 0.00 H new ATOM 0 HE ARG A 33 0.519 10.247 -9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.418 8.738 -7.854 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.241 10.281 -7.600 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.546 12.225 -8.775 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.186 12.246 -8.119 1.00 0.00 H new ATOM 485 N SER A 34 4.100 6.470 -6.186 1.00 0.00 N ATOM 486 CA SER A 34 5.313 6.288 -5.398 1.00 0.00 C ATOM 487 C SER A 34 6.552 6.349 -6.286 1.00 0.00 C ATOM 488 O SER A 34 7.616 6.797 -5.857 1.00 0.00 O ATOM 489 CB SER A 34 5.269 4.951 -4.655 1.00 0.00 C ATOM 490 OG SER A 34 4.309 4.978 -3.613 1.00 0.00 O ATOM 0 H SER A 34 3.320 5.877 -5.903 1.00 0.00 H new ATOM 0 HA SER A 34 5.369 7.098 -4.670 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.029 4.150 -5.355 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.253 4.728 -4.242 1.00 0.00 H new ATOM 0 HG SER A 34 4.299 4.112 -3.155 1.00 0.00 H new ATOM 496 N HIS A 35 6.406 5.895 -7.526 1.00 0.00 N ATOM 497 CA HIS A 35 7.513 5.898 -8.477 1.00 0.00 C ATOM 498 C HIS A 35 7.910 7.324 -8.843 1.00 0.00 C ATOM 499 O HIS A 35 9.088 7.683 -8.802 1.00 0.00 O ATOM 500 CB HIS A 35 7.132 5.122 -9.738 1.00 0.00 C ATOM 501 CG HIS A 35 7.143 3.636 -9.553 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.302 2.905 -9.398 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.127 2.743 -9.496 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.999 1.627 -9.256 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.685 1.502 -9.312 1.00 0.00 N ATOM 0 H HIS A 35 5.533 5.520 -7.897 1.00 0.00 H new ATOM 0 HA HIS A 35 8.367 5.412 -8.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.138 5.433 -10.059 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.823 5.385 -10.539 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.073 2.965 -9.580 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.705 0.822 -9.118 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.169 0.626 -9.232 1.00 0.00 H new