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+ 179:sc= 0 (180deg=-0.0137) USER MOD Single : A 25 MET CE :methyl -171:sc= 0 (180deg=-0.106) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 29 THR OG1 : rot 101:sc= 1.05 USER MOD Single : A 30 ASN : amide:sc= -0.206 X(o=-0.21,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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= -0.0412 X(o=-0.041,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -12.168 4.700 -0.487 1.00 0.00 N ATOM 216 CA LYS A 17 -11.618 3.407 -0.870 1.00 0.00 C ATOM 217 C LYS A 17 -10.274 3.636 -1.567 1.00 0.00 C ATOM 218 O LYS A 17 -9.324 2.883 -1.362 1.00 0.00 O ATOM 219 CB LYS A 17 -12.604 2.653 -1.772 1.00 0.00 C ATOM 220 CG LYS A 17 -12.173 1.212 -2.086 1.00 0.00 C ATOM 221 CD LYS A 17 -11.970 0.317 -0.851 1.00 0.00 C ATOM 222 CE LYS A 17 -13.151 0.324 0.130 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.413 -0.075 -0.518 1.00 0.00 N ATOM 0 HA LYS A 17 -11.457 2.789 0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.582 2.634 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.719 3.201 -2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.925 0.755 -2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.243 1.241 -2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.793 -0.706 -1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.072 0.641 -0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.939 -0.354 0.957 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.262 1.321 0.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.180 -0.073 0.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.639 0.596 -1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.312 -1.030 -0.917 1.00 0.00 H new ATOM 237 N ALA A 18 -10.198 4.719 -2.350 1.00 0.00 N ATOM 238 CA ALA A 18 -8.990 5.170 -3.010 1.00 0.00 C ATOM 239 C ALA A 18 -7.990 5.715 -1.992 1.00 0.00 C ATOM 240 O ALA A 18 -6.790 5.537 -2.184 1.00 0.00 O ATOM 241 CB ALA A 18 -9.337 6.227 -4.058 1.00 0.00 C ATOM 0 H ALA A 18 -11.004 5.315 -2.540 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.523 4.323 -3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.425 6.563 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.013 5.798 -4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.821 7.075 -3.573 1.00 0.00 H new ATOM 247 N ARG A 19 -8.455 6.362 -0.911 1.00 0.00 N ATOM 248 CA ARG A 19 -7.546 6.852 0.122 1.00 0.00 C ATOM 249 C ARG A 19 -6.924 5.684 0.893 1.00 0.00 C ATOM 250 O ARG A 19 -5.739 5.713 1.220 1.00 0.00 O ATOM 251 CB ARG A 19 -8.278 7.823 1.056 1.00 0.00 C ATOM 252 CG ARG A 19 -7.381 8.449 2.134 1.00 0.00 C ATOM 253 CD ARG A 19 -6.199 9.226 1.547 1.00 0.00 C ATOM 254 NE ARG A 19 -5.476 9.958 2.594 1.00 0.00 N ATOM 255 CZ ARG A 19 -4.340 10.650 2.401 1.00 0.00 C ATOM 256 NH1 ARG A 19 -3.783 10.725 1.183 1.00 0.00 N ATOM 257 NH2 ARG A 19 -3.759 11.271 3.435 1.00 0.00 N ATOM 0 H ARG A 19 -9.442 6.553 -0.736 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.731 7.398 -0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.722 8.620 0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.098 7.295 1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.978 9.119 2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.004 7.662 2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.520 8.537 1.046 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.558 9.925 0.792 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.864 9.940 3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.222 10.254 0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.921 11.253 1.048 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.179 11.217 4.363 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.897 11.798 3.295 1.00 0.00 H new ATOM 271 N VAL A 20 -7.729 4.653 1.169 1.00 0.00 N ATOM 272 CA VAL A 20 -7.300 3.449 1.866 1.00 0.00 C ATOM 273 C VAL A 20 -6.305 2.690 0.998 1.00 0.00 C ATOM 274 O VAL A 20 -5.284 2.217 1.496 1.00 0.00 O ATOM 275 CB VAL A 20 -8.519 2.597 2.260 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.119 1.193 2.733 1.00 0.00 C ATOM 277 CG2 VAL A 20 -9.304 3.278 3.389 1.00 0.00 C ATOM 0 H VAL A 20 -8.715 4.637 0.907 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.792 3.713 2.794 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.134 2.503 1.365 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.014 0.630 3.000 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.591 0.676 1.932 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.468 1.274 3.604 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.163 2.663 3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.659 3.399 4.259 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.648 4.257 3.054 1.00 0.00 H new ATOM 287 N LEU A 21 -6.586 2.599 -0.305 1.00 0.00 N ATOM 288 CA LEU A 21 -5.657 2.000 -1.239 1.00 0.00 C ATOM 289 C LEU A 21 -4.365 2.800 -1.231 1.00 0.00 C ATOM 290 O LEU A 21 -3.316 2.201 -1.083 1.00 0.00 O ATOM 291 CB LEU A 21 -6.254 1.967 -2.644 1.00 0.00 C ATOM 292 CG LEU A 21 -5.254 1.439 -3.688 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.015 -0.067 -3.531 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.853 1.725 -5.061 1.00 0.00 C ATOM 0 H LEU A 21 -7.452 2.935 -0.727 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.453 0.973 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.144 1.337 -2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.574 2.970 -2.925 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.290 1.930 -3.558 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.304 -0.403 -4.285 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.614 -0.270 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.957 -0.600 -3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.175 1.366 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.812 1.215 -5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.001 2.799 -5.177 1.00 0.00 H new ATOM 306 N ALA A 22 -4.421 4.128 -1.384 1.00 0.00 N ATOM 307 CA ALA A 22 -3.238 4.981 -1.394 1.00 0.00 C ATOM 308 C ALA A 22 -2.367 4.760 -0.152 1.00 0.00 C ATOM 309 O ALA A 22 -1.141 4.760 -0.256 1.00 0.00 O ATOM 310 CB ALA A 22 -3.651 6.449 -1.522 1.00 0.00 C ATOM 0 H ALA A 22 -5.295 4.639 -1.505 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.633 4.709 -2.259 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.761 7.078 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.203 6.592 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.283 6.724 -0.678 1.00 0.00 H new ATOM 316 N GLU A 23 -2.997 4.539 1.009 1.00 0.00 N ATOM 317 CA GLU A 23 -2.310 4.239 2.254 1.00 0.00 C ATOM 318 C GLU A 23 -1.555 2.924 2.114 1.00 0.00 C ATOM 319 O GLU A 23 -0.367 2.843 2.419 1.00 0.00 O ATOM 320 CB GLU A 23 -3.333 4.155 3.396 1.00 0.00 C ATOM 321 CG GLU A 23 -2.693 4.239 4.792 1.00 0.00 C ATOM 322 CD GLU A 23 -1.904 2.984 5.173 1.00 0.00 C ATOM 323 OE1 GLU A 23 -2.417 1.877 5.023 1.00 0.00 O ATOM 324 OE2 GLU A 23 -0.651 3.189 5.670 1.00 0.00 O ATOM 0 H GLU A 23 -4.012 4.566 1.102 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.595 5.030 2.482 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.057 4.962 3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.885 3.219 3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.029 5.102 4.828 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.475 4.407 5.533 1.00 0.00 H new ATOM 332 N ALA A 24 -2.273 1.893 1.667 1.00 0.00 N ATOM 333 CA ALA A 24 -1.743 0.544 1.577 1.00 0.00 C ATOM 334 C ALA A 24 -0.674 0.452 0.508 1.00 0.00 C ATOM 335 O ALA A 24 0.301 -0.262 0.683 1.00 0.00 O ATOM 336 CB ALA A 24 -2.851 -0.464 1.265 1.00 0.00 C ATOM 0 H ALA A 24 -3.241 1.977 1.358 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.305 0.305 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.425 -1.465 1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.601 -0.437 2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.317 -0.209 0.313 1.00 0.00 H new ATOM 342 N MET A 25 -0.861 1.152 -0.609 1.00 0.00 N ATOM 343 CA MET A 25 0.070 1.157 -1.708 1.00 0.00 C ATOM 344 C MET A 25 1.351 1.735 -1.155 1.00 0.00 C ATOM 345 O MET A 25 2.358 1.046 -1.145 1.00 0.00 O ATOM 346 CB MET A 25 -0.483 1.997 -2.859 1.00 0.00 C ATOM 347 CG MET A 25 -1.593 1.257 -3.606 1.00 0.00 C ATOM 348 SD MET A 25 -1.071 -0.117 -4.671 1.00 0.00 S ATOM 349 CE MET A 25 -0.218 0.783 -5.991 1.00 0.00 C ATOM 0 H MET A 25 -1.681 1.738 -0.767 1.00 0.00 H new ATOM 0 HA MET A 25 0.242 0.159 -2.112 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.869 2.940 -2.471 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.322 2.243 -3.551 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.300 0.871 -2.872 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.132 1.979 -4.219 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.021 0.097 -6.803 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.863 1.578 -6.365 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.702 1.217 -5.600 1.00 0.00 H new ATOM 359 N SER A 26 1.272 2.951 -0.606 1.00 0.00 N ATOM 360 CA SER A 26 2.406 3.617 0.020 1.00 0.00 C ATOM 361 C SER A 26 3.166 2.679 0.963 1.00 0.00 C ATOM 362 O SER A 26 4.391 2.644 0.934 1.00 0.00 O ATOM 363 CB SER A 26 1.938 4.889 0.735 1.00 0.00 C ATOM 364 OG SER A 26 3.046 5.590 1.259 1.00 0.00 O ATOM 0 H SER A 26 0.412 3.500 -0.586 1.00 0.00 H new ATOM 0 HA SER A 26 3.110 3.904 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.392 5.526 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.249 4.630 1.539 1.00 0.00 H new ATOM 0 HG SER A 26 2.735 6.401 1.712 1.00 0.00 H new ATOM 370 N GLN A 27 2.436 1.899 1.765 1.00 0.00 N ATOM 371 CA GLN A 27 2.966 1.022 2.797 1.00 0.00 C ATOM 372 C GLN A 27 3.630 -0.225 2.203 1.00 0.00 C ATOM 373 O GLN A 27 4.675 -0.662 2.681 1.00 0.00 O ATOM 374 CB GLN A 27 1.785 0.629 3.697 1.00 0.00 C ATOM 375 CG GLN A 27 2.224 0.032 5.034 1.00 0.00 C ATOM 376 CD GLN A 27 1.005 -0.207 5.920 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.562 0.698 6.624 1.00 0.00 O ATOM 378 NE2 GLN A 27 0.448 -1.419 5.876 1.00 0.00 N ATOM 0 H GLN A 27 1.418 1.864 1.706 1.00 0.00 H new ATOM 0 HA GLN A 27 3.741 1.539 3.363 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.169 1.509 3.883 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.159 -0.092 3.171 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.753 -0.906 4.867 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.920 0.706 5.532 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.847 -2.142 5.278 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.377 -1.622 6.440 1.00 0.00 H new ATOM 387 N VAL A 28 3.001 -0.812 1.181 1.00 0.00 N ATOM 388 CA VAL A 28 3.423 -2.049 0.535 1.00 0.00 C ATOM 389 C VAL A 28 4.697 -1.748 -0.242 1.00 0.00 C ATOM 390 O VAL A 28 5.716 -2.418 -0.091 1.00 0.00 O ATOM 391 CB VAL A 28 2.294 -2.549 -0.384 1.00 0.00 C ATOM 392 CG1 VAL A 28 2.747 -3.699 -1.294 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.074 -3.011 0.426 1.00 0.00 C ATOM 0 H VAL A 28 2.154 -0.421 0.769 1.00 0.00 H new ATOM 0 HA VAL A 28 3.626 -2.837 1.260 1.00 0.00 H new ATOM 0 HB VAL A 28 2.019 -1.698 -1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.914 -4.015 -1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.570 -3.362 -1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.079 -4.538 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.296 -3.358 -0.254 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.365 -3.825 1.090 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.694 -2.179 1.018 1.00 0.00 H new ATOM 403 N THR A 29 4.625 -0.699 -1.057 1.00 0.00 N ATOM 404 CA THR A 29 5.669 -0.115 -1.828 1.00 0.00 C ATOM 405 C THR A 29 6.849 0.298 -0.941 1.00 0.00 C ATOM 406 O THR A 29 7.991 0.149 -1.363 1.00 0.00 O ATOM 407 CB THR A 29 4.927 1.022 -2.528 1.00 0.00 C ATOM 408 OG1 THR A 29 3.851 0.485 -3.280 1.00 0.00 O ATOM 409 CG2 THR A 29 5.763 1.780 -3.496 1.00 0.00 C ATOM 0 H THR A 29 3.743 -0.205 -1.192 1.00 0.00 H new ATOM 0 HA THR A 29 6.158 -0.771 -2.548 1.00 0.00 H new ATOM 0 HB THR A 29 4.609 1.696 -1.733 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.013 0.614 -2.789 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.166 2.570 -3.952 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.613 2.222 -2.975 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.124 1.105 -4.272 1.00 0.00 H new ATOM 417 N ASN A 30 6.591 0.760 0.290 1.00 0.00 N ATOM 418 CA ASN A 30 7.649 1.066 1.256 1.00 0.00 C ATOM 419 C ASN A 30 8.314 -0.225 1.713 1.00 0.00 C ATOM 420 O ASN A 30 9.535 -0.318 1.783 1.00 0.00 O ATOM 421 CB ASN A 30 7.122 1.791 2.497 1.00 0.00 C ATOM 422 CG ASN A 30 8.236 2.543 3.226 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.327 3.764 3.130 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.086 1.823 3.961 1.00 0.00 N ATOM 0 H ASN A 30 5.648 0.931 0.640 1.00 0.00 H new ATOM 0 HA ASN A 30 8.357 1.722 0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.340 2.492 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.666 1.069 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.842 2.286 4.466 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.980 0.810 4.018 1.00 0.00 H new ATOM 431 N SER A 31 7.490 -1.224 2.033 1.00 0.00 N ATOM 432 CA SER A 31 7.952 -2.534 2.473 1.00 0.00 C ATOM 433 C SER A 31 8.804 -3.196 1.391 1.00 0.00 C ATOM 434 O SER A 31 9.615 -4.061 1.707 1.00 0.00 O ATOM 435 CB SER A 31 6.771 -3.413 2.900 1.00 0.00 C ATOM 436 OG SER A 31 7.247 -4.587 3.524 1.00 0.00 O ATOM 0 H SER A 31 6.474 -1.142 1.992 1.00 0.00 H new ATOM 0 HA SER A 31 8.587 -2.405 3.350 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.126 -2.863 3.585 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.166 -3.672 2.031 1.00 0.00 H new ATOM 0 HG SER A 31 6.488 -5.144 3.796 1.00 0.00 H new ATOM 442 N ALA A 32 8.617 -2.791 0.129 1.00 0.00 N ATOM 443 CA ALA A 32 9.433 -3.234 -0.994 1.00 0.00 C ATOM 444 C ALA A 32 10.613 -2.277 -1.205 1.00 0.00 C ATOM 445 O ALA A 32 11.660 -2.705 -1.678 1.00 0.00 O ATOM 446 CB ALA A 32 8.586 -3.403 -2.246 1.00 0.00 C ATOM 0 H ALA A 32 7.882 -2.136 -0.138 1.00 0.00 H new ATOM 0 HA ALA A 32 9.850 -4.215 -0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.217 -3.734 -3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.810 -4.146 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.123 -2.450 -2.503 1.00 0.00 H new ATOM 452 N THR A 33 10.481 -0.992 -0.841 1.00 0.00 N ATOM 453 CA THR A 33 11.594 -0.046 -0.890 1.00 0.00 C ATOM 454 C THR A 33 12.680 -0.537 0.060 1.00 0.00 C ATOM 455 O THR A 33 13.861 -0.366 -0.219 1.00 0.00 O ATOM 456 CB THR A 33 11.152 1.394 -0.554 1.00 0.00 C ATOM 457 OG1 THR A 33 11.617 2.267 -1.562 1.00 0.00 O ATOM 458 CG2 THR A 33 11.638 1.942 0.802 1.00 0.00 C ATOM 0 H THR A 33 9.606 -0.587 -0.508 1.00 0.00 H new ATOM 0 HA THR A 33 11.984 -0.004 -1.907 1.00 0.00 H new ATOM 0 HB THR A 33 10.065 1.346 -0.494 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.338 3.183 -1.355 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.271 2.959 0.936 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.260 1.311 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.728 1.944 0.824 1.00 0.00 H new ATOM 466 N ILE A 34 12.265 -1.164 1.168 1.00 0.00 N ATOM 467 CA ILE A 34 13.150 -1.791 2.125 1.00 0.00 C ATOM 468 C ILE A 34 13.978 -2.847 1.404 1.00 0.00 C ATOM 469 O ILE A 34 15.159 -2.957 1.688 1.00 0.00 O ATOM 470 CB ILE A 34 12.328 -2.398 3.278 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.752 -1.314 4.205 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.127 -3.425 4.089 1.00 0.00 C ATOM 473 CD1 ILE A 34 12.775 -0.743 5.191 1.00 0.00 C ATOM 0 H ILE A 34 11.280 -1.245 1.419 1.00 0.00 H new ATOM 0 HA ILE A 34 13.827 -1.056 2.560 1.00 0.00 H new ATOM 0 HB ILE A 34 11.496 -2.923 2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.354 -0.502 3.597 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.916 -1.733 4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.502 -3.822 4.889 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.442 -4.239 3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.006 -2.945 4.519 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.298 0.015 5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.156 -1.544 5.825 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.601 -0.294 4.639 1.00 0.00 H new ATOM 485 N MET A 35 13.370 -3.604 0.486 1.00 0.00 N ATOM 486 CA MET A 35 14.011 -4.692 -0.253 1.00 0.00 C ATOM 487 C MET A 35 15.020 -4.146 -1.262 1.00 0.00 C ATOM 488 O MET A 35 16.101 -4.709 -1.415 1.00 0.00 O ATOM 489 CB MET A 35 12.963 -5.535 -0.976 1.00 0.00 C ATOM 490 CG MET A 35 11.893 -6.021 -0.007 1.00 0.00 C ATOM 491 SD MET A 35 12.455 -7.130 1.313 1.00 0.00 S ATOM 492 CE MET A 35 10.892 -7.378 2.191 1.00 0.00 C ATOM 0 H MET A 35 12.391 -3.472 0.230 1.00 0.00 H new ATOM 0 HA MET A 35 14.541 -5.319 0.465 1.00 0.00 H new ATOM 0 HB2 MET A 35 12.501 -4.947 -1.769 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.443 -6.390 -1.452 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.426 -5.150 0.453 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.119 -6.533 -0.579 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.053 -8.041 3.041 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.518 -6.418 2.546 1.00 0.00 H new ATOM 0 HE3 MET A 35 10.162 -7.825 1.516 1.00 0.00 H new ATOM 502 N MET A 36 14.665 -3.049 -1.943 1.00 0.00 N ATOM 503 CA MET A 36 15.544 -2.371 -2.889 1.00 0.00 C ATOM 504 C MET A 36 16.771 -1.871 -2.139 1.00 0.00 C ATOM 505 O MET A 36 17.906 -2.131 -2.528 1.00 0.00 O ATOM 506 CB MET A 36 14.808 -1.194 -3.540 1.00 0.00 C ATOM 507 CG MET A 36 13.611 -1.642 -4.377 1.00 0.00 C ATOM 508 SD MET A 36 14.030 -2.491 -5.922 1.00 0.00 S ATOM 509 CE MET A 36 12.362 -2.839 -6.532 1.00 0.00 C ATOM 0 H MET A 36 13.750 -2.608 -1.848 1.00 0.00 H new ATOM 0 HA MET A 36 15.847 -3.063 -3.675 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.468 -0.508 -2.764 1.00 0.00 H new ATOM 0 HB3 MET A 36 15.502 -0.641 -4.172 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.992 -2.305 -3.772 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.005 -0.768 -4.614 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.425 -3.364 -7.485 1.00 0.00 H new ATOM 0 HE2 MET A 36 11.833 -3.461 -5.810 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.822 -1.902 -6.669 1.00 0.00 H new ATOM 519 N GLN A 37 16.498 -1.174 -1.037 1.00 0.00 N ATOM 520 CA GLN A 37 17.446 -0.669 -0.074 1.00 0.00 C ATOM 521 C GLN A 37 18.335 -1.814 0.435 1.00 0.00 C ATOM 522 O GLN A 37 19.544 -1.644 0.566 1.00 0.00 O ATOM 523 CB GLN A 37 16.610 0.038 0.999 1.00 0.00 C ATOM 524 CG GLN A 37 17.483 0.616 2.089 1.00 0.00 C ATOM 525 CD GLN A 37 16.742 1.614 2.975 1.00 0.00 C ATOM 526 OE1 GLN A 37 17.198 2.739 3.162 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.596 1.210 3.525 1.00 0.00 N ATOM 0 H GLN A 37 15.538 -0.937 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 37 18.154 0.050 -0.486 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.025 0.834 0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.902 -0.668 1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.869 -0.195 2.707 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.343 1.109 1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.249 0.268 3.346 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.067 1.843 4.124 1.00 0.00 H new