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 -19:sc= -0.736 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.429 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.311 K(o=-5.3,f=-7.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.64! C(o=-5.3!,f=-8.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -145:sc= 1.12 (180deg=-0.0643) 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= -0.207 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -130:sc=-0.00773 (180deg=-0.343) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0.08) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.618 -2.830 4.012 1.00 0.00 N ATOM 144 CA TYR A 13 -5.439 -2.029 3.707 1.00 0.00 C ATOM 145 C TYR A 13 -4.421 -2.104 4.842 1.00 0.00 C ATOM 146 O TYR A 13 -4.545 -1.405 5.847 1.00 0.00 O ATOM 147 CB TYR A 13 -5.836 -0.573 3.458 1.00 0.00 C ATOM 148 CG TYR A 13 -6.825 -0.400 2.328 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.397 -0.322 1.009 1.00 0.00 C ATOM 150 CD2 TYR A 13 -8.189 -0.313 2.580 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.297 -0.163 -0.027 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.097 -0.156 1.551 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.646 -0.081 0.249 1.00 0.00 C ATOM 154 OH TYR A 13 -9.547 0.077 -0.779 1.00 0.00 O ATOM 0 HA TYR A 13 -4.980 -2.433 2.804 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.265 -0.161 4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.940 0.007 3.237 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.342 -0.387 0.789 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.545 -0.369 3.598 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.946 -0.103 -1.047 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.154 -0.092 1.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.456 0.116 -0.414 1.00 0.00 H new ATOM 164 N GLU A 14 -3.416 -2.957 4.671 1.00 0.00 N ATOM 165 CA GLU A 14 -2.377 -3.124 5.680 1.00 0.00 C ATOM 166 C GLU A 14 -1.051 -2.546 5.196 1.00 0.00 C ATOM 167 O GLU A 14 -0.682 -2.698 4.031 1.00 0.00 O ATOM 168 CB GLU A 14 -2.205 -4.605 6.027 1.00 0.00 C ATOM 169 CG GLU A 14 -2.117 -5.509 4.809 1.00 0.00 C ATOM 170 CD GLU A 14 -2.050 -6.978 5.177 1.00 0.00 C ATOM 171 OE1 GLU A 14 -2.977 -7.462 5.859 1.00 0.00 O ATOM 172 OE2 GLU A 14 -1.070 -7.644 4.781 1.00 0.00 O ATOM 0 H GLU A 14 -3.299 -3.543 3.844 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.684 -2.582 6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.302 -4.727 6.625 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.043 -4.924 6.646 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.984 -5.337 4.170 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.234 -5.243 4.227 1.00 0.00 H new ATOM 179 N CYS A 15 -0.337 -1.881 6.099 1.00 0.00 N ATOM 180 CA CYS A 15 0.948 -1.278 5.766 1.00 0.00 C ATOM 181 C CYS A 15 1.908 -2.322 5.202 1.00 0.00 C ATOM 182 O CYS A 15 1.743 -3.520 5.430 1.00 0.00 O ATOM 183 CB CYS A 15 1.562 -0.620 7.003 1.00 0.00 C ATOM 184 SG CYS A 15 2.798 0.663 6.626 1.00 0.00 S ATOM 0 H CYS A 15 -0.627 -1.746 7.068 1.00 0.00 H new ATOM 0 HA CYS A 15 0.778 -0.517 5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.764 -0.177 7.599 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.029 -1.390 7.617 1.00 0.00 H new ATOM 0 HG CYS A 15 3.227 0.508 5.409 1.00 0.00 H new ATOM 189 N SER A 16 2.912 -1.857 4.465 1.00 0.00 N ATOM 190 CA SER A 16 3.897 -2.749 3.865 1.00 0.00 C ATOM 191 C SER A 16 5.270 -2.546 4.498 1.00 0.00 C ATOM 192 O SER A 16 6.123 -3.432 4.453 1.00 0.00 O ATOM 193 CB SER A 16 3.978 -2.512 2.356 1.00 0.00 C ATOM 194 OG SER A 16 3.056 -3.333 1.660 1.00 0.00 O ATOM 0 H SER A 16 3.064 -0.868 4.269 1.00 0.00 H new ATOM 0 HA SER A 16 3.580 -3.776 4.048 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.773 -1.464 2.138 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.989 -2.718 2.006 1.00 0.00 H new ATOM 0 HG SER A 16 3.127 -3.161 0.698 1.00 0.00 H new ATOM 200 N GLU A 17 5.476 -1.372 5.088 1.00 0.00 N ATOM 201 CA GLU A 17 6.745 -1.052 5.729 1.00 0.00 C ATOM 202 C GLU A 17 6.932 -1.869 7.005 1.00 0.00 C ATOM 203 O GLU A 17 7.867 -2.662 7.117 1.00 0.00 O ATOM 204 CB GLU A 17 6.817 0.442 6.052 1.00 0.00 C ATOM 205 CG GLU A 17 7.032 1.319 4.830 1.00 0.00 C ATOM 206 CD GLU A 17 5.899 1.211 3.828 1.00 0.00 C ATOM 207 OE1 GLU A 17 4.739 1.043 4.260 1.00 0.00 O ATOM 208 OE2 GLU A 17 6.171 1.295 2.612 1.00 0.00 O ATOM 0 H GLU A 17 4.780 -0.628 5.135 1.00 0.00 H new ATOM 0 HA GLU A 17 7.547 -1.305 5.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.894 0.743 6.547 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.628 0.614 6.759 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.135 2.357 5.146 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.968 1.039 4.346 1.00 0.00 H new ATOM 215 N CYS A 18 6.035 -1.669 7.965 1.00 0.00 N ATOM 216 CA CYS A 18 6.099 -2.384 9.233 1.00 0.00 C ATOM 217 C CYS A 18 5.328 -3.699 9.156 1.00 0.00 C ATOM 218 O CYS A 18 5.826 -4.748 9.563 1.00 0.00 O ATOM 219 CB CYS A 18 5.538 -1.517 10.361 1.00 0.00 C ATOM 220 SG CYS A 18 3.850 -0.902 10.057 1.00 0.00 S ATOM 0 H CYS A 18 5.255 -1.017 7.888 1.00 0.00 H new ATOM 0 HA CYS A 18 7.145 -2.608 9.442 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.542 -2.095 11.285 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.201 -0.666 10.515 1.00 0.00 H new ATOM 0 HG CYS A 18 3.463 -0.181 11.067 1.00 0.00 H new ATOM 225 N GLY A 19 4.109 -3.633 8.629 1.00 0.00 N ATOM 226 CA GLY A 19 3.288 -4.824 8.508 1.00 0.00 C ATOM 227 C GLY A 19 1.960 -4.689 9.227 1.00 0.00 C ATOM 228 O GLY A 19 1.242 -5.673 9.411 1.00 0.00 O ATOM 0 H GLY A 19 3.676 -2.777 8.284 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.107 -5.031 7.453 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.831 -5.678 8.912 1.00 0.00 H new ATOM 232 N LYS A 20 1.633 -3.469 9.637 1.00 0.00 N ATOM 233 CA LYS A 20 0.383 -3.208 10.341 1.00 0.00 C ATOM 234 C LYS A 20 -0.814 -3.412 9.418 1.00 0.00 C ATOM 235 O LYS A 20 -0.691 -3.325 8.197 1.00 0.00 O ATOM 236 CB LYS A 20 0.375 -1.781 10.896 1.00 0.00 C ATOM 237 CG LYS A 20 1.006 -1.660 12.272 1.00 0.00 C ATOM 238 CD LYS A 20 0.367 -0.544 13.082 1.00 0.00 C ATOM 239 CE LYS A 20 -0.827 -1.047 13.878 1.00 0.00 C ATOM 240 NZ LYS A 20 -2.091 -0.964 13.095 1.00 0.00 N ATOM 0 H LYS A 20 2.216 -2.645 9.494 1.00 0.00 H new ATOM 0 HA LYS A 20 0.306 -3.914 11.168 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.906 -1.128 10.203 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.654 -1.425 10.945 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.901 -2.604 12.806 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.074 -1.470 12.168 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.105 -0.118 13.761 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.049 0.256 12.414 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.654 -2.080 14.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.927 -0.461 14.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.879 -0.729 13.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.001 -0.225 12.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.277 -1.879 12.637 1.00 0.00 H new ATOM 254 N ALA A 21 -1.972 -3.685 10.011 1.00 0.00 N ATOM 255 CA ALA A 21 -3.192 -3.898 9.242 1.00 0.00 C ATOM 256 C ALA A 21 -4.301 -2.957 9.699 1.00 0.00 C ATOM 257 O ALA A 21 -4.441 -2.678 10.891 1.00 0.00 O ATOM 258 CB ALA A 21 -3.644 -5.346 9.360 1.00 0.00 C ATOM 0 H ALA A 21 -2.091 -3.764 11.021 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.975 -3.680 8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.556 -5.491 8.781 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.863 -6.003 8.978 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.837 -5.583 10.406 1.00 0.00 H new ATOM 264 N PHE A 22 -5.088 -2.470 8.746 1.00 0.00 N ATOM 265 CA PHE A 22 -6.185 -1.558 9.051 1.00 0.00 C ATOM 266 C PHE A 22 -7.432 -1.920 8.250 1.00 0.00 C ATOM 267 O PHE A 22 -7.375 -2.729 7.324 1.00 0.00 O ATOM 268 CB PHE A 22 -5.774 -0.115 8.753 1.00 0.00 C ATOM 269 CG PHE A 22 -4.447 0.266 9.344 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.265 -0.092 8.714 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.380 0.981 10.529 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.043 0.256 9.256 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.160 1.332 11.075 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.990 0.970 10.437 1.00 0.00 C ATOM 0 H PHE A 22 -4.987 -2.691 7.755 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.417 -1.650 10.112 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.736 0.027 7.673 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.540 0.559 9.137 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.300 -0.649 7.789 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.292 1.267 11.032 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.129 -0.030 8.756 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.122 1.889 12.000 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.035 1.245 10.861 1.00 0.00 H new ATOM 284 N ILE A 23 -8.558 -1.315 8.615 1.00 0.00 N ATOM 285 CA ILE A 23 -9.819 -1.573 7.930 1.00 0.00 C ATOM 286 C ILE A 23 -10.037 -0.586 6.789 1.00 0.00 C ATOM 287 O ILE A 23 -10.443 -0.970 5.693 1.00 0.00 O ATOM 288 CB ILE A 23 -11.013 -1.491 8.900 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.321 -1.766 8.157 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.056 -0.127 9.572 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.465 -2.149 9.069 1.00 0.00 C ATOM 0 H ILE A 23 -8.623 -0.644 9.380 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.758 -2.583 7.526 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.889 -2.251 9.671 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.601 -0.878 7.590 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.158 -2.567 7.436 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.905 -0.084 10.254 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.133 0.033 10.130 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.161 0.649 8.814 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.360 -2.329 8.474 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.206 -3.054 9.618 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.655 -1.340 9.774 1.00 0.00 H new ATOM 303 N GLN A 24 -9.762 0.687 7.054 1.00 0.00 N ATOM 304 CA GLN A 24 -9.927 1.730 6.048 1.00 0.00 C ATOM 305 C GLN A 24 -8.596 2.058 5.380 1.00 0.00 C ATOM 306 O GLN A 24 -7.530 1.833 5.953 1.00 0.00 O ATOM 307 CB GLN A 24 -10.517 2.991 6.682 1.00 0.00 C ATOM 308 CG GLN A 24 -11.982 2.851 7.066 1.00 0.00 C ATOM 309 CD GLN A 24 -12.721 4.174 7.039 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.540 5.017 7.918 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.561 4.362 6.028 1.00 0.00 N ATOM 0 H GLN A 24 -9.424 1.021 7.957 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.613 1.359 5.287 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.940 3.245 7.571 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.411 3.822 5.985 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.468 2.154 6.383 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.052 2.420 8.065 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.680 3.636 5.322 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.088 5.233 5.958 1.00 0.00 H new ATOM 320 N LYS A 25 -8.665 2.589 4.165 1.00 0.00 N ATOM 321 CA LYS A 25 -7.465 2.949 3.418 1.00 0.00 C ATOM 322 C LYS A 25 -6.846 4.230 3.967 1.00 0.00 C ATOM 323 O LYS A 25 -5.670 4.256 4.330 1.00 0.00 O ATOM 324 CB LYS A 25 -7.798 3.127 1.934 1.00 0.00 C ATOM 325 CG LYS A 25 -6.632 3.641 1.107 1.00 0.00 C ATOM 326 CD LYS A 25 -6.759 3.231 -0.350 1.00 0.00 C ATOM 327 CE LYS A 25 -5.404 3.198 -1.040 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.529 2.921 -2.498 1.00 0.00 N ATOM 0 H LYS A 25 -9.539 2.780 3.676 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.742 2.141 3.529 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.128 2.171 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.634 3.820 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.586 4.728 1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.698 3.255 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.225 2.247 -0.413 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.416 3.929 -0.869 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.899 4.153 -0.894 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.780 2.433 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.584 2.907 -2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.988 1.998 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.103 3.664 -2.945 1.00 0.00 H new ATOM 342 N SER A 26 -7.645 5.290 4.028 1.00 0.00 N ATOM 343 CA SER A 26 -7.174 6.575 4.531 1.00 0.00 C ATOM 344 C SER A 26 -6.514 6.414 5.897 1.00 0.00 C ATOM 345 O SER A 26 -5.452 6.980 6.158 1.00 0.00 O ATOM 346 CB SER A 26 -8.336 7.566 4.627 1.00 0.00 C ATOM 347 OG SER A 26 -9.004 7.691 3.384 1.00 0.00 O ATOM 0 H SER A 26 -8.622 5.284 3.735 1.00 0.00 H new ATOM 0 HA SER A 26 -6.433 6.962 3.832 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.040 7.233 5.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.962 8.540 4.942 1.00 0.00 H new ATOM 0 HG SER A 26 -9.743 8.328 3.472 1.00 0.00 H new ATOM 353 N THR A 27 -7.152 5.638 6.768 1.00 0.00 N ATOM 354 CA THR A 27 -6.629 5.403 8.108 1.00 0.00 C ATOM 355 C THR A 27 -5.176 4.946 8.059 1.00 0.00 C ATOM 356 O THR A 27 -4.347 5.389 8.855 1.00 0.00 O ATOM 357 CB THR A 27 -7.463 4.347 8.859 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.807 4.811 9.024 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.854 4.044 10.219 1.00 0.00 C ATOM 0 H THR A 27 -8.032 5.162 6.569 1.00 0.00 H new ATOM 0 HA THR A 27 -6.690 6.351 8.642 1.00 0.00 H new ATOM 0 HB THR A 27 -7.466 3.431 8.268 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.331 4.134 9.501 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.460 3.296 10.730 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.841 3.663 10.087 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.824 4.956 10.815 1.00 0.00 H new ATOM 367 N LEU A 28 -4.872 4.057 7.119 1.00 0.00 N ATOM 368 CA LEU A 28 -3.516 3.540 6.965 1.00 0.00 C ATOM 369 C LEU A 28 -2.551 4.652 6.570 1.00 0.00 C ATOM 370 O LEU A 28 -1.457 4.764 7.124 1.00 0.00 O ATOM 371 CB LEU A 28 -3.490 2.428 5.914 1.00 0.00 C ATOM 372 CG LEU A 28 -2.165 2.234 5.176 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.118 1.640 6.106 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.360 1.349 3.954 1.00 0.00 C ATOM 0 H LEU A 28 -5.546 3.679 6.453 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.197 3.132 7.924 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.753 1.489 6.401 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.267 2.633 5.177 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.812 3.209 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.182 1.509 5.563 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.958 2.311 6.950 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.463 0.673 6.472 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.407 1.222 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.737 0.375 4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.077 1.815 3.278 1.00 0.00 H new ATOM 386 N SER A 29 -2.964 5.474 5.611 1.00 0.00 N ATOM 387 CA SER A 29 -2.135 6.578 5.141 1.00 0.00 C ATOM 388 C SER A 29 -1.657 7.434 6.309 1.00 0.00 C ATOM 389 O SER A 29 -0.477 7.772 6.403 1.00 0.00 O ATOM 390 CB SER A 29 -2.913 7.441 4.146 1.00 0.00 C ATOM 391 OG SER A 29 -3.099 6.760 2.917 1.00 0.00 O ATOM 0 H SER A 29 -3.868 5.397 5.144 1.00 0.00 H new ATOM 0 HA SER A 29 -1.263 6.157 4.641 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.882 7.705 4.569 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.376 8.373 3.971 1.00 0.00 H new ATOM 0 HG SER A 29 -3.600 7.332 2.299 1.00 0.00 H new ATOM 397 N MET A 30 -2.582 7.782 7.197 1.00 0.00 N ATOM 398 CA MET A 30 -2.256 8.599 8.361 1.00 0.00 C ATOM 399 C MET A 30 -1.140 7.957 9.179 1.00 0.00 C ATOM 400 O MET A 30 -0.421 8.639 9.910 1.00 0.00 O ATOM 401 CB MET A 30 -3.496 8.798 9.234 1.00 0.00 C ATOM 402 CG MET A 30 -4.727 9.227 8.453 1.00 0.00 C ATOM 403 SD MET A 30 -5.936 10.086 9.478 1.00 0.00 S ATOM 404 CE MET A 30 -6.393 8.787 10.623 1.00 0.00 C ATOM 0 H MET A 30 -3.563 7.511 7.133 1.00 0.00 H new ATOM 0 HA MET A 30 -1.910 9.571 8.008 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.714 7.867 9.758 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.278 9.548 9.994 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.424 9.878 7.633 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.194 8.349 8.007 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.479 8.708 10.669 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.975 7.839 10.284 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.004 9.022 11.614 1.00 0.00 H new ATOM 414 N HIS A 31 -1.001 6.641 9.053 1.00 0.00 N ATOM 415 CA HIS A 31 0.028 5.907 9.782 1.00 0.00 C ATOM 416 C HIS A 31 1.312 5.814 8.963 1.00 0.00 C ATOM 417 O HIS A 31 2.394 6.138 9.451 1.00 0.00 O ATOM 418 CB HIS A 31 -0.469 4.505 10.134 1.00 0.00 C ATOM 419 CG HIS A 31 0.627 3.490 10.239 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.240 3.165 11.431 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.220 2.725 9.293 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.163 2.245 11.213 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.171 1.961 9.923 1.00 0.00 N ATOM 0 H HIS A 31 -1.588 6.061 8.453 1.00 0.00 H new ATOM 0 HA HIS A 31 0.244 6.450 10.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.007 4.546 11.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.182 4.180 9.376 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.988 2.717 8.238 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.802 1.801 11.962 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.784 1.284 9.469 1.00 0.00 H new ATOM 431 N GLN A 32 1.182 5.370 7.717 1.00 0.00 N ATOM 432 CA GLN A 32 2.333 5.234 6.832 1.00 0.00 C ATOM 433 C GLN A 32 3.262 6.437 6.958 1.00 0.00 C ATOM 434 O GLN A 32 4.452 6.349 6.653 1.00 0.00 O ATOM 435 CB GLN A 32 1.872 5.080 5.381 1.00 0.00 C ATOM 436 CG GLN A 32 1.584 3.641 4.984 1.00 0.00 C ATOM 437 CD GLN A 32 1.574 3.442 3.481 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.523 2.906 2.908 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.498 3.873 2.833 1.00 0.00 N ATOM 0 H GLN A 32 0.293 5.099 7.298 1.00 0.00 H new ATOM 0 HA GLN A 32 2.883 4.341 7.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.973 5.677 5.229 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.639 5.484 4.720 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.335 2.988 5.428 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.619 3.341 5.393 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.266 4.312 3.348 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.435 3.765 1.821 1.00 0.00 H new ATOM 448 N ARG A 33 2.711 7.559 7.408 1.00 0.00 N ATOM 449 CA ARG A 33 3.491 8.780 7.572 1.00 0.00 C ATOM 450 C ARG A 33 4.756 8.513 8.383 1.00 0.00 C ATOM 451 O ARG A 33 5.839 8.981 8.033 1.00 0.00 O ATOM 452 CB ARG A 33 2.650 9.858 8.259 1.00 0.00 C ATOM 453 CG ARG A 33 2.497 9.650 9.757 1.00 0.00 C ATOM 454 CD ARG A 33 1.540 10.662 10.365 1.00 0.00 C ATOM 455 NE ARG A 33 1.109 10.271 11.705 1.00 0.00 N ATOM 456 CZ ARG A 33 -0.033 10.669 12.255 1.00 0.00 C ATOM 457 NH1 ARG A 33 -0.854 11.465 11.584 1.00 0.00 N ATOM 458 NH2 ARG A 33 -0.355 10.271 13.479 1.00 0.00 N ATOM 0 H ARG A 33 1.728 7.648 7.665 1.00 0.00 H new ATOM 0 HA ARG A 33 3.783 9.131 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.107 10.831 8.081 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.661 9.882 7.801 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.132 8.641 9.950 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.471 9.734 10.238 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.024 11.637 10.410 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.668 10.769 9.720 1.00 0.00 H new ATOM 0 HE ARG A 33 1.718 9.659 12.248 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.610 11.773 10.643 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.730 11.769 12.009 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.274 9.659 13.998 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.232 10.577 13.901 1.00 0.00 H new ATOM 472 N ILE A 34 4.609 7.759 9.467 1.00 0.00 N ATOM 473 CA ILE A 34 5.739 7.429 10.327 1.00 0.00 C ATOM 474 C ILE A 34 6.888 6.835 9.520 1.00 0.00 C ATOM 475 O ILE A 34 8.046 6.886 9.937 1.00 0.00 O ATOM 476 CB ILE A 34 5.335 6.435 11.432 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.045 5.059 10.829 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.122 6.952 12.191 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.105 3.933 11.838 1.00 0.00 C ATOM 0 H ILE A 34 3.719 7.365 9.771 1.00 0.00 H new ATOM 0 HA ILE A 34 6.066 8.360 10.790 1.00 0.00 H new ATOM 0 HB ILE A 34 6.164 6.337 12.133 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.056 5.073 10.371 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.763 4.861 10.033 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.848 6.239 12.969 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.361 7.913 12.647 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.287 7.075 11.502 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.889 2.987 11.341 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.101 3.892 12.279 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.368 4.107 12.622 1.00 0.00 H new ATOM 491 N HIS A 35 6.561 6.272 8.361 1.00 0.00 N ATOM 492 CA HIS A 35 7.567 5.670 7.493 1.00 0.00 C ATOM 493 C HIS A 35 8.164 6.710 6.550 1.00 0.00 C ATOM 494 O HIS A 35 9.342 6.639 6.197 1.00 0.00 O ATOM 495 CB HIS A 35 6.955 4.524 6.686 1.00 0.00 C ATOM 496 CG HIS A 35 6.537 3.357 7.526 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.405 2.673 8.350 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.333 2.754 7.666 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.755 1.699 8.960 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.495 1.726 8.563 1.00 0.00 N ATOM 0 H HIS A 35 5.608 6.220 8.001 1.00 0.00 H new ATOM 0 HA HIS A 35 8.365 5.276 8.122 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.089 4.897 6.140 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.678 4.186 5.944 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.416 3.030 7.166 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.181 0.999 9.664 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.762 1.088 8.872 1.00 0.00 H new