USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 166 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 Single : A 17 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0993) USER MOD Single : A 25 MET CE :methyl 172:sc= -0.0585 (180deg=-0.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 29 THR OG1 : rot -156:sc= 0.756 USER MOD Single : A 30 ASN : amide:sc= -0.0378 X(o=-0.038,f=0) USER MOD Single : A 31 SER OG : rot -46:sc= 1.28 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc=-0.00102 X(o=-0.001,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -11.898 1.500 -4.215 1.00 0.00 N ATOM 216 CA LYS A 17 -10.893 0.776 -4.974 1.00 0.00 C ATOM 217 C LYS A 17 -9.675 1.682 -5.189 1.00 0.00 C ATOM 218 O LYS A 17 -8.546 1.202 -5.258 1.00 0.00 O ATOM 219 CB LYS A 17 -11.501 0.276 -6.290 1.00 0.00 C ATOM 220 CG LYS A 17 -10.560 -0.572 -7.158 1.00 0.00 C ATOM 221 CD LYS A 17 -10.156 -1.886 -6.476 1.00 0.00 C ATOM 222 CE LYS A 17 -9.297 -2.769 -7.389 1.00 0.00 C ATOM 223 NZ LYS A 17 -10.047 -3.266 -8.556 1.00 0.00 N ATOM 0 HA LYS A 17 -10.554 -0.103 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.390 -0.313 -6.062 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.830 1.137 -6.871 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.048 -0.794 -8.107 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.664 0.005 -7.387 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.604 -1.665 -5.562 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.052 -2.432 -6.183 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.432 -2.200 -7.731 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.916 -3.616 -6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.484 -3.988 -9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.945 -3.684 -8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.243 -2.477 -9.205 1.00 0.00 H new ATOM 237 N ALA A 18 -9.903 2.999 -5.258 1.00 0.00 N ATOM 238 CA ALA A 18 -8.828 3.969 -5.337 1.00 0.00 C ATOM 239 C ALA A 18 -8.119 4.048 -3.982 1.00 0.00 C ATOM 240 O ALA A 18 -6.892 4.119 -3.951 1.00 0.00 O ATOM 241 CB ALA A 18 -9.361 5.332 -5.783 1.00 0.00 C ATOM 0 H ALA A 18 -10.836 3.411 -5.260 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.103 3.652 -6.087 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.538 6.045 -5.836 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.823 5.238 -6.766 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.102 5.685 -5.066 1.00 0.00 H new ATOM 247 N ARG A 19 -8.866 4.003 -2.863 1.00 0.00 N ATOM 248 CA ARG A 19 -8.252 4.066 -1.540 1.00 0.00 C ATOM 249 C ARG A 19 -7.433 2.806 -1.251 1.00 0.00 C ATOM 250 O ARG A 19 -6.339 2.884 -0.700 1.00 0.00 O ATOM 251 CB ARG A 19 -9.336 4.255 -0.465 1.00 0.00 C ATOM 252 CG ARG A 19 -8.806 4.185 0.979 1.00 0.00 C ATOM 253 CD ARG A 19 -7.692 5.191 1.297 1.00 0.00 C ATOM 254 NE ARG A 19 -7.070 4.895 2.596 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.535 5.262 3.801 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.659 5.984 3.919 1.00 0.00 N ATOM 257 NH2 ARG A 19 -6.861 4.893 4.897 1.00 0.00 N ATOM 0 H ARG A 19 -9.883 3.924 -2.856 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.575 4.920 -1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.819 5.220 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.102 3.490 -0.597 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.636 4.352 1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.434 3.178 1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.936 5.162 0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.101 6.201 1.308 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.202 4.360 2.580 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.176 6.263 3.085 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.997 6.254 4.843 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.008 4.341 4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.201 5.164 5.820 1.00 0.00 H new ATOM 271 N VAL A 20 -7.994 1.648 -1.596 1.00 0.00 N ATOM 272 CA VAL A 20 -7.455 0.330 -1.313 1.00 0.00 C ATOM 273 C VAL A 20 -6.185 0.113 -2.124 1.00 0.00 C ATOM 274 O VAL A 20 -5.211 -0.440 -1.614 1.00 0.00 O ATOM 275 CB VAL A 20 -8.551 -0.745 -1.508 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.609 -1.375 -2.895 1.00 0.00 C ATOM 277 CG2 VAL A 20 -8.415 -1.850 -0.456 1.00 0.00 C ATOM 0 H VAL A 20 -8.878 1.608 -2.104 1.00 0.00 H new ATOM 0 HA VAL A 20 -7.155 0.244 -0.269 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.488 -0.202 -1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.410 -2.114 -2.926 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.801 -0.601 -3.638 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.658 -1.861 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.194 -2.596 -0.610 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.437 -2.322 -0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -8.517 -1.419 0.540 1.00 0.00 H new ATOM 287 N LEU A 21 -6.181 0.600 -3.370 1.00 0.00 N ATOM 288 CA LEU A 21 -5.002 0.565 -4.202 1.00 0.00 C ATOM 289 C LEU A 21 -3.958 1.490 -3.592 1.00 0.00 C ATOM 290 O LEU A 21 -2.847 1.044 -3.351 1.00 0.00 O ATOM 291 CB LEU A 21 -5.346 1.002 -5.623 1.00 0.00 C ATOM 292 CG LEU A 21 -4.096 0.979 -6.514 1.00 0.00 C ATOM 293 CD1 LEU A 21 -3.732 -0.452 -6.927 1.00 0.00 C ATOM 294 CD2 LEU A 21 -4.382 1.821 -7.748 1.00 0.00 C ATOM 0 H LEU A 21 -6.995 1.024 -3.815 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.608 -0.450 -4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.107 0.341 -6.038 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.770 2.006 -5.608 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.249 1.383 -5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.843 -0.434 -7.557 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.534 -1.048 -6.036 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.561 -0.893 -7.481 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.508 1.821 -8.399 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.234 1.403 -8.284 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.610 2.843 -7.446 1.00 0.00 H new ATOM 306 N ALA A 22 -4.303 2.761 -3.345 1.00 0.00 N ATOM 307 CA ALA A 22 -3.400 3.747 -2.761 1.00 0.00 C ATOM 308 C ALA A 22 -2.732 3.232 -1.481 1.00 0.00 C ATOM 309 O ALA A 22 -1.547 3.472 -1.266 1.00 0.00 O ATOM 310 CB ALA A 22 -4.154 5.052 -2.494 1.00 0.00 C ATOM 0 H ALA A 22 -5.231 3.132 -3.550 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.603 3.935 -3.480 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.473 5.783 -2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.552 5.441 -3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.975 4.863 -1.802 1.00 0.00 H new ATOM 316 N GLU A 23 -3.486 2.504 -0.648 1.00 0.00 N ATOM 317 CA GLU A 23 -2.996 1.897 0.579 1.00 0.00 C ATOM 318 C GLU A 23 -1.972 0.813 0.263 1.00 0.00 C ATOM 319 O GLU A 23 -0.930 0.722 0.908 1.00 0.00 O ATOM 320 CB GLU A 23 -4.180 1.299 1.349 1.00 0.00 C ATOM 321 CG GLU A 23 -3.915 1.186 2.855 1.00 0.00 C ATOM 322 CD GLU A 23 -3.797 2.557 3.517 1.00 0.00 C ATOM 323 OE1 GLU A 23 -4.802 3.256 3.646 1.00 0.00 O ATOM 324 OE2 GLU A 23 -2.547 2.917 3.925 1.00 0.00 O ATOM 0 H GLU A 23 -4.475 2.321 -0.819 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.510 2.657 1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.063 1.917 1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.405 0.310 0.949 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.723 0.624 3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.997 0.623 3.021 1.00 0.00 H new ATOM 332 N ALA A 24 -2.279 -0.009 -0.741 1.00 0.00 N ATOM 333 CA ALA A 24 -1.412 -1.100 -1.153 1.00 0.00 C ATOM 334 C ALA A 24 -0.150 -0.564 -1.814 1.00 0.00 C ATOM 335 O ALA A 24 0.930 -1.089 -1.594 1.00 0.00 O ATOM 336 CB ALA A 24 -2.157 -2.068 -2.075 1.00 0.00 C ATOM 0 H ALA A 24 -3.137 0.067 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.112 -1.655 -0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.488 -2.876 -2.371 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.017 -2.483 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.497 -1.535 -2.963 1.00 0.00 H new ATOM 342 N MET A 25 -0.263 0.520 -2.575 1.00 0.00 N ATOM 343 CA MET A 25 0.816 1.228 -3.192 1.00 0.00 C ATOM 344 C MET A 25 1.568 2.091 -2.173 1.00 0.00 C ATOM 345 O MET A 25 2.490 2.810 -2.547 1.00 0.00 O ATOM 346 CB MET A 25 0.145 2.077 -4.263 1.00 0.00 C ATOM 347 CG MET A 25 -0.369 1.290 -5.473 1.00 0.00 C ATOM 348 SD MET A 25 0.939 0.448 -6.408 1.00 0.00 S ATOM 349 CE MET A 25 -0.050 -0.384 -7.673 1.00 0.00 C ATOM 0 H MET A 25 -1.170 0.940 -2.780 1.00 0.00 H new ATOM 0 HA MET A 25 1.568 0.560 -3.611 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.691 2.612 -3.813 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.855 2.828 -4.610 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.093 0.550 -5.132 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.898 1.971 -6.139 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.611 -0.832 -8.415 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.654 -1.163 -7.208 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.704 0.341 -8.159 1.00 0.00 H new ATOM 359 N SER A 26 1.166 2.040 -0.898 1.00 0.00 N ATOM 360 CA SER A 26 1.843 2.682 0.221 1.00 0.00 C ATOM 361 C SER A 26 2.533 1.585 1.049 1.00 0.00 C ATOM 362 O SER A 26 3.507 1.864 1.740 1.00 0.00 O ATOM 363 CB SER A 26 0.855 3.509 1.051 1.00 0.00 C ATOM 364 OG SER A 26 1.543 4.236 2.046 1.00 0.00 O ATOM 0 H SER A 26 0.330 1.531 -0.613 1.00 0.00 H new ATOM 0 HA SER A 26 2.597 3.384 -0.135 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.308 4.194 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.119 2.852 1.514 1.00 0.00 H new ATOM 0 HG SER A 26 0.902 4.762 2.569 1.00 0.00 H new ATOM 370 N GLN A 27 2.039 0.338 0.958 1.00 0.00 N ATOM 371 CA GLN A 27 2.498 -0.821 1.713 1.00 0.00 C ATOM 372 C GLN A 27 3.526 -1.665 0.945 1.00 0.00 C ATOM 373 O GLN A 27 4.485 -2.150 1.536 1.00 0.00 O ATOM 374 CB GLN A 27 1.263 -1.682 2.027 1.00 0.00 C ATOM 375 CG GLN A 27 1.542 -2.705 3.134 1.00 0.00 C ATOM 376 CD GLN A 27 0.315 -3.555 3.462 1.00 0.00 C ATOM 377 OE1 GLN A 27 -0.730 -3.434 2.827 1.00 0.00 O ATOM 378 NE2 GLN A 27 0.442 -4.427 4.464 1.00 0.00 N ATOM 0 H GLN A 27 1.273 0.109 0.324 1.00 0.00 H new ATOM 0 HA GLN A 27 2.997 -0.472 2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.439 -1.036 2.330 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.945 -2.203 1.124 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.360 -3.356 2.826 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.871 -2.183 4.033 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.326 -4.499 4.968 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.345 -5.021 4.726 1.00 0.00 H new ATOM 387 N VAL A 28 3.310 -1.886 -0.355 1.00 0.00 N ATOM 388 CA VAL A 28 4.145 -2.725 -1.211 1.00 0.00 C ATOM 389 C VAL A 28 5.461 -2.006 -1.445 1.00 0.00 C ATOM 390 O VAL A 28 6.543 -2.579 -1.374 1.00 0.00 O ATOM 391 CB VAL A 28 3.420 -2.949 -2.545 1.00 0.00 C ATOM 392 CG1 VAL A 28 4.304 -3.653 -3.584 1.00 0.00 C ATOM 393 CG2 VAL A 28 2.164 -3.789 -2.320 1.00 0.00 C ATOM 0 H VAL A 28 2.523 -1.471 -0.854 1.00 0.00 H new ATOM 0 HA VAL A 28 4.334 -3.691 -0.743 1.00 0.00 H new ATOM 0 HB VAL A 28 3.162 -1.964 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.743 -3.787 -4.509 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.188 -3.046 -3.781 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.610 -4.627 -3.201 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.655 -3.944 -3.271 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.443 -4.754 -1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.497 -3.269 -1.632 1.00 0.00 H new ATOM 403 N THR A 29 5.349 -0.717 -1.734 1.00 0.00 N ATOM 404 CA THR A 29 6.394 0.213 -1.891 1.00 0.00 C ATOM 405 C THR A 29 7.227 0.288 -0.607 1.00 0.00 C ATOM 406 O THR A 29 8.445 0.417 -0.682 1.00 0.00 O ATOM 407 CB THR A 29 5.584 1.468 -2.186 1.00 0.00 C ATOM 408 OG1 THR A 29 4.584 1.671 -1.209 1.00 0.00 O ATOM 409 CG2 THR A 29 4.952 1.470 -3.587 1.00 0.00 C ATOM 0 H THR A 29 4.435 -0.286 -1.871 1.00 0.00 H new ATOM 0 HA THR A 29 7.137 -0.003 -2.659 1.00 0.00 H new ATOM 0 HB THR A 29 6.296 2.292 -2.154 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.859 2.209 -1.590 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.389 2.392 -3.731 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.737 1.402 -4.340 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.281 0.617 -3.685 1.00 0.00 H new ATOM 417 N ASN A 30 6.581 0.157 0.559 1.00 0.00 N ATOM 418 CA ASN A 30 7.250 0.092 1.849 1.00 0.00 C ATOM 419 C ASN A 30 7.956 -1.253 2.008 1.00 0.00 C ATOM 420 O ASN A 30 9.080 -1.312 2.495 1.00 0.00 O ATOM 421 CB ASN A 30 6.249 0.297 2.984 1.00 0.00 C ATOM 422 CG ASN A 30 6.954 0.513 4.321 1.00 0.00 C ATOM 423 OD1 ASN A 30 7.222 1.648 4.705 1.00 0.00 O ATOM 424 ND2 ASN A 30 7.260 -0.573 5.035 1.00 0.00 N ATOM 0 H ASN A 30 5.565 0.093 0.625 1.00 0.00 H new ATOM 0 HA ASN A 30 7.992 0.889 1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.617 1.157 2.762 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.593 -0.571 3.053 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.733 -0.476 5.933 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.021 -1.500 4.682 1.00 0.00 H new ATOM 431 N SER A 31 7.301 -2.340 1.590 1.00 0.00 N ATOM 432 CA SER A 31 7.868 -3.680 1.659 1.00 0.00 C ATOM 433 C SER A 31 9.132 -3.751 0.799 1.00 0.00 C ATOM 434 O SER A 31 10.050 -4.494 1.128 1.00 0.00 O ATOM 435 CB SER A 31 6.823 -4.750 1.300 1.00 0.00 C ATOM 436 OG SER A 31 6.708 -4.953 -0.090 1.00 0.00 O ATOM 0 H SER A 31 6.361 -2.310 1.194 1.00 0.00 H new ATOM 0 HA SER A 31 8.164 -3.897 2.686 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.093 -5.691 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.854 -4.454 1.701 1.00 0.00 H new ATOM 0 HG SER A 31 6.664 -4.086 -0.545 1.00 0.00 H new ATOM 442 N ALA A 32 9.181 -2.948 -0.272 1.00 0.00 N ATOM 443 CA ALA A 32 10.339 -2.790 -1.139 1.00 0.00 C ATOM 444 C ALA A 32 11.331 -1.775 -0.558 1.00 0.00 C ATOM 445 O ALA A 32 12.531 -1.914 -0.772 1.00 0.00 O ATOM 446 CB ALA A 32 9.885 -2.402 -2.540 1.00 0.00 C ATOM 0 H ALA A 32 8.388 -2.376 -0.561 1.00 0.00 H new ATOM 0 HA ALA A 32 10.866 -3.742 -1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.756 -2.285 -3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.238 -3.182 -2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.336 -1.461 -2.497 1.00 0.00 H new ATOM 452 N THR A 33 10.865 -0.765 0.191 1.00 0.00 N ATOM 453 CA THR A 33 11.757 0.170 0.875 1.00 0.00 C ATOM 454 C THR A 33 12.583 -0.602 1.895 1.00 0.00 C ATOM 455 O THR A 33 13.757 -0.298 2.092 1.00 0.00 O ATOM 456 CB THR A 33 10.978 1.341 1.512 1.00 0.00 C ATOM 457 OG1 THR A 33 11.567 2.563 1.120 1.00 0.00 O ATOM 458 CG2 THR A 33 10.886 1.336 3.048 1.00 0.00 C ATOM 0 H THR A 33 9.873 -0.578 0.336 1.00 0.00 H new ATOM 0 HA THR A 33 12.431 0.627 0.151 1.00 0.00 H new ATOM 0 HB THR A 33 9.958 1.218 1.148 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.073 3.308 1.522 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.317 2.204 3.381 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.387 0.426 3.380 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.889 1.375 3.473 1.00 0.00 H new ATOM 466 N ILE A 34 11.973 -1.627 2.505 1.00 0.00 N ATOM 467 CA ILE A 34 12.654 -2.523 3.411 1.00 0.00 C ATOM 468 C ILE A 34 13.780 -3.230 2.670 1.00 0.00 C ATOM 469 O ILE A 34 14.802 -3.472 3.288 1.00 0.00 O ATOM 470 CB ILE A 34 11.667 -3.512 4.051 1.00 0.00 C ATOM 471 CG1 ILE A 34 10.915 -2.790 5.178 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.383 -4.764 4.580 1.00 0.00 C ATOM 473 CD1 ILE A 34 10.000 -3.742 5.942 1.00 0.00 C ATOM 0 H ILE A 34 10.986 -1.848 2.374 1.00 0.00 H new ATOM 0 HA ILE A 34 13.092 -1.951 4.229 1.00 0.00 H new ATOM 0 HB ILE A 34 10.960 -3.853 3.295 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.632 -2.343 5.866 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.325 -1.975 4.759 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.653 -5.440 5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.890 -5.268 3.757 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.115 -4.473 5.333 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.484 -3.196 6.732 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.267 -4.169 5.258 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.594 -4.542 6.383 1.00 0.00 H new ATOM 485 N MET A 35 13.609 -3.557 1.383 1.00 0.00 N ATOM 486 CA MET A 35 14.623 -4.247 0.582 1.00 0.00 C ATOM 487 C MET A 35 15.830 -3.345 0.339 1.00 0.00 C ATOM 488 O MET A 35 16.970 -3.797 0.426 1.00 0.00 O ATOM 489 CB MET A 35 14.050 -4.711 -0.754 1.00 0.00 C ATOM 490 CG MET A 35 12.825 -5.587 -0.537 1.00 0.00 C ATOM 491 SD MET A 35 13.104 -7.165 0.312 1.00 0.00 S ATOM 492 CE MET A 35 11.408 -7.797 0.337 1.00 0.00 C ATOM 0 H MET A 35 12.755 -3.348 0.866 1.00 0.00 H new ATOM 0 HA MET A 35 14.943 -5.123 1.146 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.782 -3.846 -1.361 1.00 0.00 H new ATOM 0 HB3 MET A 35 14.807 -5.266 -1.307 1.00 0.00 H new ATOM 0 HG2 MET A 35 12.093 -5.016 0.035 1.00 0.00 H new ATOM 0 HG3 MET A 35 12.378 -5.796 -1.509 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.390 -8.770 0.827 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.769 -7.103 0.883 1.00 0.00 H new ATOM 0 HE3 MET A 35 11.043 -7.899 -0.685 1.00 0.00 H new ATOM 502 N MET A 36 15.568 -2.067 0.040 1.00 0.00 N ATOM 503 CA MET A 36 16.600 -1.066 -0.175 1.00 0.00 C ATOM 504 C MET A 36 17.428 -0.926 1.098 1.00 0.00 C ATOM 505 O MET A 36 18.653 -1.005 1.065 1.00 0.00 O ATOM 506 CB MET A 36 15.941 0.268 -0.543 1.00 0.00 C ATOM 507 CG MET A 36 15.187 0.200 -1.871 1.00 0.00 C ATOM 508 SD MET A 36 16.222 0.000 -3.349 1.00 0.00 S ATOM 509 CE MET A 36 15.933 -1.753 -3.709 1.00 0.00 C ATOM 0 H MET A 36 14.620 -1.703 -0.059 1.00 0.00 H new ATOM 0 HA MET A 36 17.256 -1.367 -0.992 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.251 0.560 0.249 1.00 0.00 H new ATOM 0 HB3 MET A 36 16.705 1.043 -0.602 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.483 -0.631 -1.827 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.599 1.111 -1.982 1.00 0.00 H new ATOM 0 HE1 MET A 36 16.500 -2.041 -4.594 1.00 0.00 H new ATOM 0 HE2 MET A 36 16.255 -2.357 -2.860 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.871 -1.917 -3.889 1.00 0.00 H new ATOM 519 N GLN A 37 16.705 -0.735 2.201 1.00 0.00 N ATOM 520 CA GLN A 37 17.137 -0.662 3.582 1.00 0.00 C ATOM 521 C GLN A 37 17.793 -1.946 4.070 1.00 0.00 C ATOM 522 O GLN A 37 18.635 -1.877 4.962 1.00 0.00 O ATOM 523 CB GLN A 37 15.849 -0.346 4.353 1.00 0.00 C ATOM 524 CG GLN A 37 15.956 -0.494 5.858 1.00 0.00 C ATOM 525 CD GLN A 37 14.635 -0.167 6.553 1.00 0.00 C ATOM 526 OE1 GLN A 37 14.050 -1.026 7.209 1.00 0.00 O ATOM 527 NE2 GLN A 37 14.152 1.069 6.407 1.00 0.00 N ATOM 0 H GLN A 37 15.694 -0.616 2.133 1.00 0.00 H new ATOM 0 HA GLN A 37 17.911 0.092 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.546 0.676 4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.057 -1.002 3.993 1.00 0.00 H new ATOM 0 HG2 GLN A 37 16.254 -1.513 6.103 1.00 0.00 H new ATOM 0 HG3 GLN A 37 16.738 0.166 6.234 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.666 1.755 5.855 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.269 1.327 6.848 1.00 0.00 H new