USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 179 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 -24:sc= -1.15 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.442 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.66 K(o=-5.8,f=-7.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.42 K(o=-5.8,f=-6.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -55:sc= 0.0507 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.017 (180deg=-0.206) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -144:sc= -1.4 (180deg=-4.45!) USER MOD Single : A 32 GLN : amide:sc= -0.1 K(o=-0.1,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.431 -3.274 4.069 1.00 0.00 N ATOM 144 CA TYR A 13 -5.252 -2.497 3.702 1.00 0.00 C ATOM 145 C TYR A 13 -4.176 -2.600 4.778 1.00 0.00 C ATOM 146 O TYR A 13 -4.350 -2.112 5.894 1.00 0.00 O ATOM 147 CB TYR A 13 -5.630 -1.032 3.481 1.00 0.00 C ATOM 148 CG TYR A 13 -6.649 -0.828 2.382 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.962 -1.252 2.539 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.297 -0.210 1.188 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.896 -1.068 1.537 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.224 -0.021 0.182 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.522 -0.452 0.361 1.00 0.00 C ATOM 154 OH TYR A 13 -9.450 -0.266 -0.639 1.00 0.00 O ATOM 0 HA TYR A 13 -4.852 -2.906 2.774 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.025 -0.623 4.411 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.730 -0.466 3.240 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.258 -1.733 3.459 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.281 0.128 1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.913 -1.405 1.674 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.934 0.462 -0.740 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.026 0.183 -1.400 1.00 0.00 H new ATOM 164 N GLU A 14 -3.062 -3.239 4.433 1.00 0.00 N ATOM 165 CA GLU A 14 -1.957 -3.406 5.369 1.00 0.00 C ATOM 166 C GLU A 14 -0.763 -2.547 4.960 1.00 0.00 C ATOM 167 O GLU A 14 -0.515 -2.333 3.773 1.00 0.00 O ATOM 168 CB GLU A 14 -1.540 -4.876 5.443 1.00 0.00 C ATOM 169 CG GLU A 14 -2.355 -5.691 6.432 1.00 0.00 C ATOM 170 CD GLU A 14 -2.442 -7.156 6.050 1.00 0.00 C ATOM 171 OE1 GLU A 14 -1.381 -7.804 5.936 1.00 0.00 O ATOM 172 OE2 GLU A 14 -3.572 -7.654 5.866 1.00 0.00 O ATOM 0 H GLU A 14 -2.901 -3.649 3.513 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.296 -3.082 6.353 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.634 -5.322 4.453 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.487 -4.933 5.719 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.910 -5.604 7.423 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.361 -5.276 6.497 1.00 0.00 H new ATOM 179 N CYS A 15 -0.027 -2.057 5.952 1.00 0.00 N ATOM 180 CA CYS A 15 1.140 -1.221 5.698 1.00 0.00 C ATOM 181 C CYS A 15 2.300 -2.055 5.161 1.00 0.00 C ATOM 182 O CYS A 15 2.779 -2.973 5.827 1.00 0.00 O ATOM 183 CB CYS A 15 1.566 -0.501 6.979 1.00 0.00 C ATOM 184 SG CYS A 15 2.887 0.729 6.736 1.00 0.00 S ATOM 0 H CYS A 15 -0.218 -2.225 6.940 1.00 0.00 H new ATOM 0 HA CYS A 15 0.869 -0.480 4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.697 -0.004 7.410 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.903 -1.242 7.705 1.00 0.00 H new ATOM 0 HG CYS A 15 3.567 0.430 5.669 1.00 0.00 H new ATOM 189 N SER A 16 2.746 -1.728 3.953 1.00 0.00 N ATOM 190 CA SER A 16 3.847 -2.448 3.324 1.00 0.00 C ATOM 191 C SER A 16 5.192 -1.919 3.813 1.00 0.00 C ATOM 192 O SER A 16 6.147 -1.814 3.044 1.00 0.00 O ATOM 193 CB SER A 16 3.762 -2.325 1.801 1.00 0.00 C ATOM 194 OG SER A 16 4.512 -3.344 1.164 1.00 0.00 O ATOM 0 H SER A 16 2.362 -0.969 3.390 1.00 0.00 H new ATOM 0 HA SER A 16 3.766 -3.499 3.602 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.720 -2.385 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.133 -1.348 1.491 1.00 0.00 H new ATOM 0 HG SER A 16 5.436 -3.322 1.490 1.00 0.00 H new ATOM 200 N GLU A 17 5.258 -1.588 5.099 1.00 0.00 N ATOM 201 CA GLU A 17 6.485 -1.069 5.692 1.00 0.00 C ATOM 202 C GLU A 17 6.816 -1.803 6.988 1.00 0.00 C ATOM 203 O GLU A 17 7.884 -2.401 7.121 1.00 0.00 O ATOM 204 CB GLU A 17 6.353 0.431 5.961 1.00 0.00 C ATOM 205 CG GLU A 17 6.226 1.268 4.699 1.00 0.00 C ATOM 206 CD GLU A 17 7.570 1.721 4.162 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.160 0.985 3.343 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.032 2.811 4.560 1.00 0.00 O ATOM 0 H GLU A 17 4.477 -1.670 5.750 1.00 0.00 H new ATOM 0 HA GLU A 17 7.298 -1.233 4.985 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.480 0.603 6.590 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.223 0.768 6.524 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.710 0.689 3.934 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.609 2.142 4.908 1.00 0.00 H new ATOM 215 N CYS A 18 5.892 -1.752 7.942 1.00 0.00 N ATOM 216 CA CYS A 18 6.084 -2.410 9.229 1.00 0.00 C ATOM 217 C CYS A 18 5.407 -3.777 9.247 1.00 0.00 C ATOM 218 O CYS A 18 6.018 -4.779 9.618 1.00 0.00 O ATOM 219 CB CYS A 18 5.530 -1.539 10.358 1.00 0.00 C ATOM 220 SG CYS A 18 3.865 -0.874 10.035 1.00 0.00 S ATOM 0 H CYS A 18 5.003 -1.262 7.848 1.00 0.00 H new ATOM 0 HA CYS A 18 7.154 -2.552 9.381 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.503 -2.126 11.276 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.214 -0.708 10.531 1.00 0.00 H new ATOM 0 HG CYS A 18 3.869 -0.221 8.911 1.00 0.00 H new ATOM 225 N GLY A 19 4.141 -3.810 8.842 1.00 0.00 N ATOM 226 CA GLY A 19 3.402 -5.059 8.819 1.00 0.00 C ATOM 227 C GLY A 19 2.120 -4.989 9.626 1.00 0.00 C ATOM 228 O GLY A 19 1.773 -5.931 10.338 1.00 0.00 O ATOM 0 H GLY A 19 3.614 -2.994 8.530 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.165 -5.318 7.787 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.032 -5.858 9.211 1.00 0.00 H new ATOM 232 N LYS A 20 1.415 -3.868 9.516 1.00 0.00 N ATOM 233 CA LYS A 20 0.164 -3.677 10.241 1.00 0.00 C ATOM 234 C LYS A 20 -1.027 -3.713 9.289 1.00 0.00 C ATOM 235 O LYS A 20 -0.865 -3.616 8.073 1.00 0.00 O ATOM 236 CB LYS A 20 0.187 -2.346 10.996 1.00 0.00 C ATOM 237 CG LYS A 20 -0.640 -2.356 12.271 1.00 0.00 C ATOM 238 CD LYS A 20 -0.546 -1.030 13.007 1.00 0.00 C ATOM 239 CE LYS A 20 -1.602 -0.921 14.095 1.00 0.00 C ATOM 240 NZ LYS A 20 -2.972 -0.784 13.527 1.00 0.00 N ATOM 0 H LYS A 20 1.689 -3.078 8.932 1.00 0.00 H new ATOM 0 HA LYS A 20 0.059 -4.492 10.957 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.219 -2.096 11.244 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.183 -1.559 10.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.682 -2.565 12.028 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.297 -3.160 12.922 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.445 -0.927 13.449 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.666 -0.210 12.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.560 -1.805 14.732 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.384 -0.061 14.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.618 -0.429 14.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.952 -0.116 12.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.304 -1.711 13.193 1.00 0.00 H new ATOM 254 N ALA A 21 -2.224 -3.851 9.850 1.00 0.00 N ATOM 255 CA ALA A 21 -3.442 -3.896 9.051 1.00 0.00 C ATOM 256 C ALA A 21 -4.411 -2.794 9.466 1.00 0.00 C ATOM 257 O ALA A 21 -4.527 -2.467 10.647 1.00 0.00 O ATOM 258 CB ALA A 21 -4.105 -5.260 9.176 1.00 0.00 C ATOM 0 H ALA A 21 -2.376 -3.934 10.855 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.170 -3.731 8.008 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.014 -5.279 8.574 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.420 -6.031 8.824 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.357 -5.448 10.220 1.00 0.00 H new ATOM 264 N PHE A 22 -5.106 -2.224 8.487 1.00 0.00 N ATOM 265 CA PHE A 22 -6.064 -1.157 8.750 1.00 0.00 C ATOM 266 C PHE A 22 -7.375 -1.409 8.010 1.00 0.00 C ATOM 267 O PHE A 22 -7.375 -1.806 6.845 1.00 0.00 O ATOM 268 CB PHE A 22 -5.481 0.195 8.333 1.00 0.00 C ATOM 269 CG PHE A 22 -4.067 0.405 8.792 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.035 -0.362 8.276 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.768 1.371 9.740 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.733 -0.171 8.697 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.468 1.567 10.165 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.449 0.796 9.642 1.00 0.00 C ATOM 0 H PHE A 22 -5.023 -2.484 7.504 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.269 -1.142 9.821 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.518 0.278 7.247 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.107 0.991 8.735 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.251 -1.118 7.536 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.561 1.978 10.151 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.938 -0.777 8.288 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.249 2.322 10.905 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.432 0.949 9.971 1.00 0.00 H new ATOM 284 N ILE A 23 -8.488 -1.175 8.696 1.00 0.00 N ATOM 285 CA ILE A 23 -9.805 -1.376 8.105 1.00 0.00 C ATOM 286 C ILE A 23 -10.100 -0.318 7.046 1.00 0.00 C ATOM 287 O ILE A 23 -10.629 -0.626 5.979 1.00 0.00 O ATOM 288 CB ILE A 23 -10.914 -1.338 9.174 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.287 -1.516 8.522 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.856 -0.032 9.952 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.655 -2.962 8.274 1.00 0.00 C ATOM 0 H ILE A 23 -8.504 -0.846 9.661 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.794 -2.361 7.639 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.754 -2.160 9.871 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.045 -1.061 9.160 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.303 -0.978 7.574 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.646 -0.021 10.703 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.887 0.056 10.443 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.994 0.805 9.268 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.640 -3.012 7.810 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.918 -3.416 7.611 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.672 -3.501 9.221 1.00 0.00 H new ATOM 303 N GLN A 24 -9.751 0.928 7.350 1.00 0.00 N ATOM 304 CA GLN A 24 -9.977 2.031 6.423 1.00 0.00 C ATOM 305 C GLN A 24 -8.673 2.458 5.758 1.00 0.00 C ATOM 306 O GLN A 24 -7.631 2.545 6.407 1.00 0.00 O ATOM 307 CB GLN A 24 -10.603 3.219 7.155 1.00 0.00 C ATOM 308 CG GLN A 24 -12.109 3.101 7.330 1.00 0.00 C ATOM 309 CD GLN A 24 -12.731 4.363 7.895 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.760 4.565 9.109 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.234 5.220 7.014 1.00 0.00 N ATOM 0 H GLN A 24 -9.311 1.199 8.230 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.663 1.688 5.649 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.138 3.317 8.136 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.380 4.133 6.604 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.566 2.875 6.367 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.330 2.264 7.992 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.188 5.012 6.017 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.666 6.086 7.335 1.00 0.00 H new ATOM 320 N LYS A 25 -8.738 2.724 4.457 1.00 0.00 N ATOM 321 CA LYS A 25 -7.563 3.143 3.702 1.00 0.00 C ATOM 322 C LYS A 25 -6.979 4.430 4.276 1.00 0.00 C ATOM 323 O LYS A 25 -5.766 4.547 4.453 1.00 0.00 O ATOM 324 CB LYS A 25 -7.925 3.347 2.229 1.00 0.00 C ATOM 325 CG LYS A 25 -6.798 3.942 1.403 1.00 0.00 C ATOM 326 CD LYS A 25 -5.741 2.903 1.070 1.00 0.00 C ATOM 327 CE LYS A 25 -4.672 3.470 0.149 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.049 3.340 -1.286 1.00 0.00 N ATOM 0 H LYS A 25 -9.592 2.657 3.904 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.812 2.357 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.213 2.388 1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.795 4.000 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.203 4.359 0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.340 4.765 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.278 2.546 1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.212 2.042 0.595 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.508 4.521 0.387 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.729 2.952 0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.294 3.738 -1.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.181 2.335 -1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.935 3.856 -1.460 1.00 0.00 H new ATOM 342 N SER A 26 -7.849 5.392 4.565 1.00 0.00 N ATOM 343 CA SER A 26 -7.418 6.672 5.117 1.00 0.00 C ATOM 344 C SER A 26 -6.602 6.467 6.390 1.00 0.00 C ATOM 345 O SER A 26 -5.550 7.080 6.572 1.00 0.00 O ATOM 346 CB SER A 26 -8.629 7.558 5.411 1.00 0.00 C ATOM 347 OG SER A 26 -9.280 7.946 4.213 1.00 0.00 O ATOM 0 H SER A 26 -8.856 5.310 4.426 1.00 0.00 H new ATOM 0 HA SER A 26 -6.787 7.165 4.377 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.329 7.022 6.052 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.310 8.445 5.959 1.00 0.00 H new ATOM 0 HG SER A 26 -10.052 8.510 4.428 1.00 0.00 H new ATOM 353 N THR A 27 -7.095 5.600 7.269 1.00 0.00 N ATOM 354 CA THR A 27 -6.415 5.315 8.525 1.00 0.00 C ATOM 355 C THR A 27 -5.012 4.770 8.279 1.00 0.00 C ATOM 356 O THR A 27 -4.130 4.890 9.130 1.00 0.00 O ATOM 357 CB THR A 27 -7.205 4.302 9.375 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.516 4.809 9.648 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.484 4.014 10.683 1.00 0.00 C ATOM 0 H THR A 27 -7.964 5.083 7.133 1.00 0.00 H new ATOM 0 HA THR A 27 -6.346 6.258 9.068 1.00 0.00 H new ATOM 0 HB THR A 27 -7.286 3.373 8.811 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.013 4.159 10.187 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.061 3.296 11.266 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.498 3.601 10.472 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.376 4.939 11.250 1.00 0.00 H new ATOM 367 N LEU A 28 -4.812 4.171 7.111 1.00 0.00 N ATOM 368 CA LEU A 28 -3.515 3.607 6.752 1.00 0.00 C ATOM 369 C LEU A 28 -2.588 4.684 6.197 1.00 0.00 C ATOM 370 O LEU A 28 -1.476 4.873 6.689 1.00 0.00 O ATOM 371 CB LEU A 28 -3.690 2.489 5.723 1.00 0.00 C ATOM 372 CG LEU A 28 -2.535 2.295 4.740 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.304 1.768 5.460 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.943 1.352 3.617 1.00 0.00 C ATOM 0 H LEU A 28 -5.531 4.063 6.396 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.063 3.194 7.654 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.847 1.552 6.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.597 2.687 5.152 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.289 3.263 4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.492 1.636 4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.999 2.479 6.228 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.537 0.810 5.925 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.109 1.226 2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.217 0.384 4.036 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.796 1.770 3.082 1.00 0.00 H new ATOM 386 N SER A 29 -3.056 5.389 5.172 1.00 0.00 N ATOM 387 CA SER A 29 -2.268 6.446 4.549 1.00 0.00 C ATOM 388 C SER A 29 -1.713 7.401 5.601 1.00 0.00 C ATOM 389 O SER A 29 -0.570 7.850 5.506 1.00 0.00 O ATOM 390 CB SER A 29 -3.120 7.219 3.541 1.00 0.00 C ATOM 391 OG SER A 29 -2.307 7.903 2.603 1.00 0.00 O ATOM 0 H SER A 29 -3.976 5.247 4.756 1.00 0.00 H new ATOM 0 HA SER A 29 -1.431 5.982 4.027 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.784 6.531 3.018 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.753 7.933 4.067 1.00 0.00 H new ATOM 0 HG SER A 29 -2.876 8.388 1.969 1.00 0.00 H new ATOM 397 N MET A 30 -2.530 7.708 6.603 1.00 0.00 N ATOM 398 CA MET A 30 -2.121 8.609 7.674 1.00 0.00 C ATOM 399 C MET A 30 -1.062 7.957 8.558 1.00 0.00 C ATOM 400 O MET A 30 -0.209 8.639 9.128 1.00 0.00 O ATOM 401 CB MET A 30 -3.330 9.013 8.520 1.00 0.00 C ATOM 402 CG MET A 30 -3.879 7.882 9.374 1.00 0.00 C ATOM 403 SD MET A 30 -5.200 8.422 10.476 1.00 0.00 S ATOM 404 CE MET A 30 -5.187 7.106 11.690 1.00 0.00 C ATOM 0 H MET A 30 -3.479 7.346 6.696 1.00 0.00 H new ATOM 0 HA MET A 30 -1.691 9.501 7.220 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.049 9.843 9.168 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.119 9.376 7.861 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.253 7.091 8.725 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.070 7.453 9.966 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.207 6.901 12.016 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.760 6.206 11.247 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.586 7.408 12.548 1.00 0.00 H new ATOM 414 N HIS A 31 -1.123 6.634 8.668 1.00 0.00 N ATOM 415 CA HIS A 31 -0.168 5.890 9.483 1.00 0.00 C ATOM 416 C HIS A 31 1.191 5.816 8.795 1.00 0.00 C ATOM 417 O HIS A 31 2.210 6.196 9.372 1.00 0.00 O ATOM 418 CB HIS A 31 -0.691 4.480 9.759 1.00 0.00 C ATOM 419 CG HIS A 31 0.393 3.475 9.996 1.00 0.00 C ATOM 420 ND1 HIS A 31 0.898 3.192 11.248 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.069 2.682 9.132 1.00 0.00 C ATOM 422 CE1 HIS A 31 1.838 2.270 11.143 1.00 0.00 C ATOM 423 NE2 HIS A 31 1.961 1.943 9.869 1.00 0.00 N ATOM 0 H HIS A 31 -1.823 6.055 8.204 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.048 6.416 10.430 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.346 4.508 10.630 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.298 4.155 8.914 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.932 2.639 8.062 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.409 1.854 11.960 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.613 1.254 9.494 1.00 0.00 H new ATOM 431 N GLN A 32 1.199 5.323 7.561 1.00 0.00 N ATOM 432 CA GLN A 32 2.434 5.197 6.796 1.00 0.00 C ATOM 433 C GLN A 32 3.320 6.424 6.988 1.00 0.00 C ATOM 434 O GLN A 32 4.538 6.354 6.822 1.00 0.00 O ATOM 435 CB GLN A 32 2.121 5.006 5.311 1.00 0.00 C ATOM 436 CG GLN A 32 1.985 3.549 4.900 1.00 0.00 C ATOM 437 CD GLN A 32 1.307 3.383 3.554 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.327 4.064 3.252 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.827 2.474 2.738 1.00 0.00 N ATOM 0 H GLN A 32 0.364 5.004 7.069 1.00 0.00 H new ATOM 0 HA GLN A 32 2.972 4.322 7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.195 5.530 5.073 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.910 5.469 4.719 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.974 3.092 4.863 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.414 3.013 5.659 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.640 1.932 3.030 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.413 2.318 1.819 1.00 0.00 H new ATOM 448 N ARG A 33 2.700 7.546 7.338 1.00 0.00 N ATOM 449 CA ARG A 33 3.433 8.789 7.551 1.00 0.00 C ATOM 450 C ARG A 33 4.624 8.566 8.478 1.00 0.00 C ATOM 451 O ARG A 33 5.731 9.030 8.206 1.00 0.00 O ATOM 452 CB ARG A 33 2.508 9.857 8.138 1.00 0.00 C ATOM 453 CG ARG A 33 2.314 9.735 9.641 1.00 0.00 C ATOM 454 CD ARG A 33 1.419 10.840 10.178 1.00 0.00 C ATOM 455 NE ARG A 33 1.659 11.099 11.595 1.00 0.00 N ATOM 456 CZ ARG A 33 0.757 11.639 12.407 1.00 0.00 C ATOM 457 NH1 ARG A 33 -0.439 11.975 11.944 1.00 0.00 N ATOM 458 NH2 ARG A 33 1.051 11.843 13.685 1.00 0.00 N ATOM 0 H ARG A 33 1.693 7.620 7.480 1.00 0.00 H new ATOM 0 HA ARG A 33 3.806 9.132 6.586 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.915 10.842 7.911 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.536 9.793 7.648 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.876 8.765 9.875 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.283 9.776 10.139 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.590 11.754 9.609 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.375 10.564 10.032 1.00 0.00 H new ATOM 0 HE ARG A 33 2.569 10.852 11.983 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.668 11.819 10.962 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.130 12.389 12.569 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.970 11.585 14.044 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.358 12.258 14.308 1.00 0.00 H new ATOM 472 N ILE A 34 4.387 7.853 9.575 1.00 0.00 N ATOM 473 CA ILE A 34 5.440 7.568 10.542 1.00 0.00 C ATOM 474 C ILE A 34 6.673 6.988 9.857 1.00 0.00 C ATOM 475 O ILE A 34 7.780 7.048 10.393 1.00 0.00 O ATOM 476 CB ILE A 34 4.959 6.586 11.626 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.699 5.207 11.016 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.703 7.117 12.301 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.891 4.069 11.994 1.00 0.00 C ATOM 0 H ILE A 34 3.476 7.463 9.816 1.00 0.00 H new ATOM 0 HA ILE A 34 5.701 8.516 11.013 1.00 0.00 H new ATOM 0 HB ILE A 34 5.740 6.488 12.380 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.680 5.176 10.630 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.367 5.062 10.167 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.375 6.412 13.065 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.918 8.080 12.764 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.915 7.240 11.558 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.690 3.122 11.494 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.917 4.075 12.362 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.204 4.190 12.832 1.00 0.00 H new ATOM 491 N HIS A 35 6.475 6.427 8.668 1.00 0.00 N ATOM 492 CA HIS A 35 7.571 5.838 7.908 1.00 0.00 C ATOM 493 C HIS A 35 8.234 6.881 7.014 1.00 0.00 C ATOM 494 O HIS A 35 9.455 6.890 6.855 1.00 0.00 O ATOM 495 CB HIS A 35 7.063 4.671 7.061 1.00 0.00 C ATOM 496 CG HIS A 35 6.583 3.507 7.871 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.387 2.435 8.198 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.374 3.250 8.423 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.693 1.569 8.914 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.468 2.040 9.065 1.00 0.00 N ATOM 0 H HIS A 35 5.565 6.368 8.210 1.00 0.00 H new ATOM 0 HA HIS A 35 8.313 5.467 8.615 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.249 5.021 6.426 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.863 4.338 6.400 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.498 3.880 8.369 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.064 0.635 9.309 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.715 1.580 9.576 1.00 0.00 H new