USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 CYS SG : rot -20:sc= -1.91 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.221 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.634 K(o=-7.7,f=-8.9) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.32! C(o=-7.7!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -51:sc= 0.281 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.551 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.417 -3.125 4.279 1.00 0.00 N ATOM 144 CA TYR A 13 -5.222 -2.432 3.811 1.00 0.00 C ATOM 145 C TYR A 13 -4.079 -2.583 4.810 1.00 0.00 C ATOM 146 O TYR A 13 -4.095 -1.982 5.883 1.00 0.00 O ATOM 147 CB TYR A 13 -5.524 -0.950 3.584 1.00 0.00 C ATOM 148 CG TYR A 13 -6.831 -0.701 2.866 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.029 -0.634 3.565 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.867 -0.531 1.487 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.225 -0.407 2.913 1.00 0.00 C ATOM 152 CE2 TYR A 13 -8.058 -0.302 0.826 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.235 -0.242 1.544 1.00 0.00 C ATOM 154 OH TYR A 13 -10.425 -0.015 0.891 1.00 0.00 O ATOM 0 HA TYR A 13 -4.917 -2.883 2.867 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.546 -0.441 4.547 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.712 -0.507 3.007 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.025 -0.762 4.637 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.948 -0.579 0.922 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.148 -0.359 3.472 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.068 -0.171 -0.246 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.258 0.080 -0.070 1.00 0.00 H new ATOM 164 N GLU A 14 -3.087 -3.390 4.446 1.00 0.00 N ATOM 165 CA GLU A 14 -1.935 -3.620 5.310 1.00 0.00 C ATOM 166 C GLU A 14 -0.764 -2.730 4.904 1.00 0.00 C ATOM 167 O GLU A 14 -0.397 -2.664 3.730 1.00 0.00 O ATOM 168 CB GLU A 14 -1.515 -5.091 5.256 1.00 0.00 C ATOM 169 CG GLU A 14 -0.881 -5.590 6.544 1.00 0.00 C ATOM 170 CD GLU A 14 -0.475 -7.049 6.466 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.436 -7.371 5.676 1.00 0.00 O ATOM 172 OE2 GLU A 14 -1.070 -7.869 7.197 1.00 0.00 O ATOM 0 H GLU A 14 -3.058 -3.895 3.560 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.223 -3.369 6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.389 -5.702 5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.810 -5.229 4.436 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.004 -4.984 6.772 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.583 -5.455 7.367 1.00 0.00 H new ATOM 179 N CYS A 15 -0.180 -2.047 5.883 1.00 0.00 N ATOM 180 CA CYS A 15 0.948 -1.160 5.629 1.00 0.00 C ATOM 181 C CYS A 15 2.105 -1.921 4.989 1.00 0.00 C ATOM 182 O CYS A 15 2.649 -2.855 5.577 1.00 0.00 O ATOM 183 CB CYS A 15 1.413 -0.506 6.932 1.00 0.00 C ATOM 184 SG CYS A 15 2.620 0.838 6.701 1.00 0.00 S ATOM 0 H CYS A 15 -0.470 -2.091 6.860 1.00 0.00 H new ATOM 0 HA CYS A 15 0.619 -0.384 4.937 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.544 -0.112 7.459 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.854 -1.270 7.572 1.00 0.00 H new ATOM 0 HG CYS A 15 3.181 0.722 5.534 1.00 0.00 H new ATOM 189 N SER A 16 2.476 -1.514 3.779 1.00 0.00 N ATOM 190 CA SER A 16 3.566 -2.159 3.056 1.00 0.00 C ATOM 191 C SER A 16 4.915 -1.595 3.490 1.00 0.00 C ATOM 192 O SER A 16 5.832 -1.460 2.681 1.00 0.00 O ATOM 193 CB SER A 16 3.385 -1.977 1.548 1.00 0.00 C ATOM 194 OG SER A 16 4.247 -2.836 0.823 1.00 0.00 O ATOM 0 H SER A 16 2.038 -0.741 3.279 1.00 0.00 H new ATOM 0 HA SER A 16 3.545 -3.223 3.291 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.350 -2.182 1.276 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.587 -0.941 1.277 1.00 0.00 H new ATOM 0 HG SER A 16 5.165 -2.731 1.150 1.00 0.00 H new ATOM 200 N GLU A 17 5.027 -1.266 4.773 1.00 0.00 N ATOM 201 CA GLU A 17 6.264 -0.715 5.315 1.00 0.00 C ATOM 202 C GLU A 17 6.704 -1.484 6.556 1.00 0.00 C ATOM 203 O GLU A 17 7.869 -1.862 6.686 1.00 0.00 O ATOM 204 CB GLU A 17 6.081 0.766 5.657 1.00 0.00 C ATOM 205 CG GLU A 17 5.900 1.654 4.437 1.00 0.00 C ATOM 206 CD GLU A 17 7.216 2.174 3.893 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.008 1.357 3.377 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.455 3.396 3.983 1.00 0.00 O ATOM 0 H GLU A 17 4.277 -1.371 5.456 1.00 0.00 H new ATOM 0 HA GLU A 17 7.039 -0.812 4.555 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.213 0.876 6.308 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.948 1.110 6.221 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.385 1.093 3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.260 2.497 4.698 1.00 0.00 H new ATOM 215 N CYS A 18 5.765 -1.712 7.468 1.00 0.00 N ATOM 216 CA CYS A 18 6.055 -2.435 8.701 1.00 0.00 C ATOM 217 C CYS A 18 5.211 -3.704 8.798 1.00 0.00 C ATOM 218 O CYS A 18 5.727 -4.784 9.082 1.00 0.00 O ATOM 219 CB CYS A 18 5.793 -1.541 9.914 1.00 0.00 C ATOM 220 SG CYS A 18 4.122 -0.818 9.959 1.00 0.00 S ATOM 0 H CYS A 18 4.796 -1.406 7.377 1.00 0.00 H new ATOM 0 HA CYS A 18 7.107 -2.719 8.688 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.949 -2.124 10.822 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.526 -0.735 9.923 1.00 0.00 H new ATOM 0 HG CYS A 18 3.997 -0.080 11.022 1.00 0.00 H new ATOM 225 N GLY A 19 3.911 -3.563 8.560 1.00 0.00 N ATOM 226 CA GLY A 19 3.017 -4.704 8.626 1.00 0.00 C ATOM 227 C GLY A 19 1.868 -4.486 9.590 1.00 0.00 C ATOM 228 O GLY A 19 1.737 -5.201 10.584 1.00 0.00 O ATOM 0 H GLY A 19 3.461 -2.679 8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.619 -4.908 7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.580 -5.586 8.931 1.00 0.00 H new ATOM 232 N LYS A 20 1.033 -3.495 9.299 1.00 0.00 N ATOM 233 CA LYS A 20 -0.111 -3.183 10.147 1.00 0.00 C ATOM 234 C LYS A 20 -1.406 -3.198 9.341 1.00 0.00 C ATOM 235 O LYS A 20 -1.486 -2.606 8.266 1.00 0.00 O ATOM 236 CB LYS A 20 0.075 -1.814 10.807 1.00 0.00 C ATOM 237 CG LYS A 20 -0.769 -1.621 12.055 1.00 0.00 C ATOM 238 CD LYS A 20 -0.278 -0.446 12.883 1.00 0.00 C ATOM 239 CE LYS A 20 -1.038 -0.332 14.195 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.509 -1.268 15.226 1.00 0.00 N ATOM 0 H LYS A 20 1.127 -2.893 8.481 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.176 -3.947 10.921 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.126 -1.684 11.066 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.174 -1.035 10.086 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.809 -1.458 11.771 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.742 -2.529 12.658 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.786 -0.563 13.087 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.394 0.476 12.313 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.972 0.691 14.565 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.094 -0.541 14.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.054 -1.160 16.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.595 -2.246 14.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.492 -1.053 15.410 1.00 0.00 H new ATOM 254 N ALA A 21 -2.418 -3.879 9.869 1.00 0.00 N ATOM 255 CA ALA A 21 -3.710 -3.969 9.200 1.00 0.00 C ATOM 256 C ALA A 21 -4.630 -2.831 9.629 1.00 0.00 C ATOM 257 O ALA A 21 -4.648 -2.440 10.797 1.00 0.00 O ATOM 258 CB ALA A 21 -4.361 -5.314 9.488 1.00 0.00 C ATOM 0 H ALA A 21 -2.368 -4.376 10.758 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.543 -3.881 8.126 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.325 -5.367 8.982 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.717 -6.115 9.126 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.508 -5.424 10.562 1.00 0.00 H new ATOM 264 N PHE A 22 -5.393 -2.302 8.678 1.00 0.00 N ATOM 265 CA PHE A 22 -6.315 -1.208 8.958 1.00 0.00 C ATOM 266 C PHE A 22 -7.678 -1.469 8.324 1.00 0.00 C ATOM 267 O PHE A 22 -7.767 -1.934 7.188 1.00 0.00 O ATOM 268 CB PHE A 22 -5.744 0.113 8.438 1.00 0.00 C ATOM 269 CG PHE A 22 -4.439 0.495 9.078 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.414 1.095 10.326 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.239 0.254 8.429 1.00 0.00 C ATOM 272 CE1 PHE A 22 -3.215 1.447 10.917 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.037 0.604 9.016 1.00 0.00 C ATOM 274 CZ PHE A 22 -2.025 1.202 10.260 1.00 0.00 C ATOM 0 H PHE A 22 -5.391 -2.613 7.707 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.443 -1.142 10.038 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.603 0.039 7.360 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.471 0.907 8.611 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.342 1.290 10.843 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.242 -0.212 7.455 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.209 1.913 11.891 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.108 0.410 8.501 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.087 1.478 10.719 1.00 0.00 H new ATOM 284 N ILE A 23 -8.737 -1.168 9.069 1.00 0.00 N ATOM 285 CA ILE A 23 -10.096 -1.370 8.580 1.00 0.00 C ATOM 286 C ILE A 23 -10.360 -0.537 7.331 1.00 0.00 C ATOM 287 O ILE A 23 -11.100 -0.955 6.440 1.00 0.00 O ATOM 288 CB ILE A 23 -11.139 -1.010 9.654 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.553 -1.121 9.080 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.887 0.392 10.188 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.027 -2.548 8.912 1.00 0.00 C ATOM 0 H ILE A 23 -8.680 -0.784 10.012 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.190 -2.428 8.334 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.046 -1.715 10.480 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.245 -0.592 9.735 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.584 -0.620 8.112 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.632 0.632 10.946 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.892 0.440 10.630 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.956 1.110 9.371 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.036 -2.550 8.501 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -12.358 -3.076 8.233 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.029 -3.047 9.881 1.00 0.00 H new ATOM 303 N GLN A 24 -9.749 0.641 7.272 1.00 0.00 N ATOM 304 CA GLN A 24 -9.918 1.532 6.130 1.00 0.00 C ATOM 305 C GLN A 24 -8.581 1.803 5.448 1.00 0.00 C ATOM 306 O GLN A 24 -7.521 1.476 5.983 1.00 0.00 O ATOM 307 CB GLN A 24 -10.553 2.851 6.575 1.00 0.00 C ATOM 308 CG GLN A 24 -11.979 2.699 7.080 1.00 0.00 C ATOM 309 CD GLN A 24 -12.902 2.087 6.045 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.847 2.434 4.864 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.758 1.171 6.483 1.00 0.00 N ATOM 0 H GLN A 24 -9.133 1.001 8.001 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.578 1.042 5.414 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.942 3.291 7.363 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.545 3.549 5.738 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.979 2.077 7.975 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.363 3.676 7.372 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.769 0.914 7.470 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.404 0.725 5.832 1.00 0.00 H new ATOM 320 N LYS A 25 -8.637 2.403 4.264 1.00 0.00 N ATOM 321 CA LYS A 25 -7.431 2.719 3.508 1.00 0.00 C ATOM 322 C LYS A 25 -6.795 4.010 4.013 1.00 0.00 C ATOM 323 O LYS A 25 -5.604 4.047 4.323 1.00 0.00 O ATOM 324 CB LYS A 25 -7.757 2.848 2.018 1.00 0.00 C ATOM 325 CG LYS A 25 -6.551 3.183 1.158 1.00 0.00 C ATOM 326 CD LYS A 25 -6.725 2.683 -0.266 1.00 0.00 C ATOM 327 CE LYS A 25 -5.505 2.993 -1.119 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.542 2.274 -2.423 1.00 0.00 N ATOM 0 H LYS A 25 -9.506 2.680 3.807 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.720 1.905 3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.194 1.913 1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.513 3.622 1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.398 4.262 1.149 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.657 2.738 1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.899 1.607 -0.256 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.607 3.145 -0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.450 4.067 -1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.602 2.714 -0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.693 2.512 -2.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.568 1.248 -2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.390 2.559 -2.953 1.00 0.00 H new ATOM 342 N SER A 26 -7.597 5.067 4.095 1.00 0.00 N ATOM 343 CA SER A 26 -7.111 6.361 4.561 1.00 0.00 C ATOM 344 C SER A 26 -6.410 6.225 5.909 1.00 0.00 C ATOM 345 O SER A 26 -5.343 6.799 6.128 1.00 0.00 O ATOM 346 CB SER A 26 -8.270 7.353 4.675 1.00 0.00 C ATOM 347 OG SER A 26 -7.801 8.650 5.002 1.00 0.00 O ATOM 0 H SER A 26 -8.586 5.053 3.845 1.00 0.00 H new ATOM 0 HA SER A 26 -6.391 6.735 3.833 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.817 7.388 3.733 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.970 7.013 5.438 1.00 0.00 H new ATOM 0 HG SER A 26 -8.561 9.266 5.068 1.00 0.00 H new ATOM 353 N THR A 27 -7.017 5.459 6.811 1.00 0.00 N ATOM 354 CA THR A 27 -6.452 5.247 8.138 1.00 0.00 C ATOM 355 C THR A 27 -4.981 4.857 8.053 1.00 0.00 C ATOM 356 O THR A 27 -4.160 5.315 8.849 1.00 0.00 O ATOM 357 CB THR A 27 -7.219 4.154 8.906 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.622 4.436 8.889 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.732 4.060 10.344 1.00 0.00 C ATOM 0 H THR A 27 -7.900 4.975 6.646 1.00 0.00 H new ATOM 0 HA THR A 27 -6.544 6.191 8.676 1.00 0.00 H new ATOM 0 HB THR A 27 -7.036 3.199 8.414 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.102 3.736 9.378 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.288 3.282 10.866 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.670 3.815 10.353 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.889 5.016 10.844 1.00 0.00 H new ATOM 367 N LEU A 28 -4.654 4.008 7.085 1.00 0.00 N ATOM 368 CA LEU A 28 -3.279 3.557 6.896 1.00 0.00 C ATOM 369 C LEU A 28 -2.385 4.707 6.445 1.00 0.00 C ATOM 370 O LEU A 28 -1.306 4.920 6.997 1.00 0.00 O ATOM 371 CB LEU A 28 -3.231 2.424 5.869 1.00 0.00 C ATOM 372 CG LEU A 28 -1.920 2.276 5.095 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.807 1.800 6.015 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.096 1.316 3.927 1.00 0.00 C ATOM 0 H LEU A 28 -5.321 3.618 6.419 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.908 3.188 7.853 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.434 1.485 6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.038 2.576 5.152 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.642 3.253 4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.118 1.701 5.446 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.664 2.524 6.817 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.076 0.834 6.442 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.153 1.223 3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.398 0.338 4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.863 1.699 3.254 1.00 0.00 H new ATOM 386 N SER A 29 -2.843 5.446 5.440 1.00 0.00 N ATOM 387 CA SER A 29 -2.084 6.574 4.913 1.00 0.00 C ATOM 388 C SER A 29 -1.614 7.487 6.041 1.00 0.00 C ATOM 389 O SER A 29 -0.493 7.994 6.018 1.00 0.00 O ATOM 390 CB SER A 29 -2.934 7.368 3.919 1.00 0.00 C ATOM 391 OG SER A 29 -2.980 6.723 2.658 1.00 0.00 O ATOM 0 H SER A 29 -3.736 5.284 4.974 1.00 0.00 H new ATOM 0 HA SER A 29 -1.207 6.181 4.398 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.945 7.482 4.310 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.522 8.371 3.803 1.00 0.00 H new ATOM 0 HG SER A 29 -3.531 7.249 2.041 1.00 0.00 H new ATOM 397 N MET A 30 -2.481 7.692 7.028 1.00 0.00 N ATOM 398 CA MET A 30 -2.155 8.543 8.166 1.00 0.00 C ATOM 399 C MET A 30 -1.022 7.940 8.989 1.00 0.00 C ATOM 400 O MET A 30 -0.232 8.661 9.600 1.00 0.00 O ATOM 401 CB MET A 30 -3.389 8.746 9.048 1.00 0.00 C ATOM 402 CG MET A 30 -4.620 9.195 8.276 1.00 0.00 C ATOM 403 SD MET A 30 -5.799 10.086 9.308 1.00 0.00 S ATOM 404 CE MET A 30 -7.350 9.457 8.670 1.00 0.00 C ATOM 0 H MET A 30 -3.414 7.281 7.062 1.00 0.00 H new ATOM 0 HA MET A 30 -1.828 9.509 7.783 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.614 7.813 9.564 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.160 9.487 9.814 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.312 9.834 7.448 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.109 8.324 7.841 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.178 9.916 9.210 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.431 9.696 7.610 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.386 8.376 8.802 1.00 0.00 H new ATOM 414 N HIS A 31 -0.947 6.612 9.002 1.00 0.00 N ATOM 415 CA HIS A 31 0.091 5.912 9.750 1.00 0.00 C ATOM 416 C HIS A 31 1.410 5.915 8.983 1.00 0.00 C ATOM 417 O HIS A 31 2.454 6.270 9.529 1.00 0.00 O ATOM 418 CB HIS A 31 -0.341 4.474 10.039 1.00 0.00 C ATOM 419 CG HIS A 31 0.806 3.525 10.203 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.307 3.156 11.433 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.550 2.868 9.283 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.311 2.314 11.263 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.478 2.122 9.966 1.00 0.00 N ATOM 0 H HIS A 31 -1.593 6.000 8.503 1.00 0.00 H new ATOM 0 HA HIS A 31 0.239 6.436 10.694 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.946 4.460 10.946 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.978 4.124 9.226 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.435 2.921 8.210 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.895 1.860 12.050 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.182 1.518 9.542 1.00 0.00 H new ATOM 431 N GLN A 32 1.353 5.517 7.716 1.00 0.00 N ATOM 432 CA GLN A 32 2.543 5.473 6.876 1.00 0.00 C ATOM 433 C GLN A 32 3.413 6.706 7.099 1.00 0.00 C ATOM 434 O GLN A 32 4.619 6.679 6.853 1.00 0.00 O ATOM 435 CB GLN A 32 2.149 5.373 5.401 1.00 0.00 C ATOM 436 CG GLN A 32 1.844 3.954 4.948 1.00 0.00 C ATOM 437 CD GLN A 32 2.058 3.758 3.460 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.144 4.012 2.938 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.020 3.303 2.768 1.00 0.00 N ATOM 0 H GLN A 32 0.496 5.221 7.249 1.00 0.00 H new ATOM 0 HA GLN A 32 3.119 4.590 7.152 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.274 5.998 5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.957 5.775 4.790 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.477 3.257 5.497 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.811 3.711 5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.138 3.106 3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.104 3.151 1.763 1.00 0.00 H new ATOM 448 N ARG A 33 2.793 7.785 7.565 1.00 0.00 N ATOM 449 CA ARG A 33 3.511 9.028 7.820 1.00 0.00 C ATOM 450 C ARG A 33 4.763 8.772 8.654 1.00 0.00 C ATOM 451 O ARG A 33 5.819 9.353 8.402 1.00 0.00 O ATOM 452 CB ARG A 33 2.603 10.029 8.537 1.00 0.00 C ATOM 453 CG ARG A 33 2.434 9.744 10.020 1.00 0.00 C ATOM 454 CD ARG A 33 1.568 10.796 10.695 1.00 0.00 C ATOM 455 NE ARG A 33 1.849 10.902 12.124 1.00 0.00 N ATOM 456 CZ ARG A 33 2.897 11.549 12.621 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.759 12.145 11.809 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.084 11.601 13.934 1.00 0.00 N ATOM 0 H ARG A 33 1.795 7.824 7.774 1.00 0.00 H new ATOM 0 HA ARG A 33 3.814 9.446 6.860 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.012 11.032 8.413 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.623 10.023 8.061 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.984 8.760 10.153 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.412 9.714 10.500 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.736 11.763 10.220 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.517 10.548 10.550 1.00 0.00 H new ATOM 0 HE ARG A 33 1.205 10.455 12.776 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.618 12.107 10.799 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.563 12.641 12.194 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.423 11.144 14.562 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.889 12.098 14.315 1.00 0.00 H new ATOM 472 N ILE A 34 4.636 7.900 9.649 1.00 0.00 N ATOM 473 CA ILE A 34 5.757 7.568 10.520 1.00 0.00 C ATOM 474 C ILE A 34 6.928 7.010 9.720 1.00 0.00 C ATOM 475 O ILE A 34 8.082 7.101 10.141 1.00 0.00 O ATOM 476 CB ILE A 34 5.349 6.542 11.595 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.035 5.192 10.949 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.152 7.050 12.384 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.276 4.013 11.865 1.00 0.00 C ATOM 0 H ILE A 34 3.769 7.411 9.872 1.00 0.00 H new ATOM 0 HA ILE A 34 6.062 8.493 11.009 1.00 0.00 H new ATOM 0 HB ILE A 34 6.183 6.408 12.284 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.993 5.185 10.628 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.645 5.076 10.053 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.876 6.315 13.139 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.410 7.991 12.871 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.312 7.209 11.708 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.032 3.089 11.341 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.323 3.994 12.166 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.646 4.105 12.750 1.00 0.00 H new ATOM 491 N HIS A 35 6.625 6.433 8.561 1.00 0.00 N ATOM 492 CA HIS A 35 7.654 5.863 7.699 1.00 0.00 C ATOM 493 C HIS A 35 8.300 6.942 6.836 1.00 0.00 C ATOM 494 O HIS A 35 9.498 6.892 6.555 1.00 0.00 O ATOM 495 CB HIS A 35 7.056 4.772 6.809 1.00 0.00 C ATOM 496 CG HIS A 35 6.672 3.533 7.557 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.525 2.881 8.423 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.517 2.827 7.567 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.912 1.827 8.931 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.692 1.772 8.428 1.00 0.00 N ATOM 0 H HIS A 35 5.676 6.348 8.198 1.00 0.00 H new ATOM 0 HA HIS A 35 8.423 5.423 8.335 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.176 5.169 6.304 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.777 4.510 6.035 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.624 3.052 7.003 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.336 1.129 9.637 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.993 1.061 8.644 1.00 0.00 H new