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+ 174:sc= 0 (180deg=-0.0185) USER MOD Single : A 25 MET CE :methyl 168:sc= -0.057 (180deg=-0.285) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 68:sc= 0.965 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= -0.137 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -11.610 0.888 -2.686 1.00 0.00 N ATOM 216 CA LYS A 17 -10.839 -0.280 -3.070 1.00 0.00 C ATOM 217 C LYS A 17 -9.622 0.150 -3.902 1.00 0.00 C ATOM 218 O LYS A 17 -8.581 -0.502 -3.870 1.00 0.00 O ATOM 219 CB LYS A 17 -11.758 -1.249 -3.811 1.00 0.00 C ATOM 220 CG LYS A 17 -12.698 -2.001 -2.859 1.00 0.00 C ATOM 221 CD LYS A 17 -12.016 -3.223 -2.226 1.00 0.00 C ATOM 222 CE LYS A 17 -12.843 -3.811 -1.075 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.186 -4.240 -1.506 1.00 0.00 N ATOM 0 HA LYS A 17 -10.448 -0.797 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.349 -0.698 -4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.154 -1.968 -4.365 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.034 -1.325 -2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.585 -2.323 -3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.861 -3.987 -2.988 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.031 -2.937 -1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.313 -4.663 -0.649 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.939 -3.067 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.666 -4.721 -0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.741 -3.408 -1.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.100 -4.894 -2.310 1.00 0.00 H new ATOM 237 N ALA A 18 -9.746 1.279 -4.607 1.00 0.00 N ATOM 238 CA ALA A 18 -8.673 1.902 -5.353 1.00 0.00 C ATOM 239 C ALA A 18 -7.668 2.499 -4.367 1.00 0.00 C ATOM 240 O ALA A 18 -6.464 2.325 -4.544 1.00 0.00 O ATOM 241 CB ALA A 18 -9.257 2.977 -6.274 1.00 0.00 C ATOM 0 H ALA A 18 -10.626 1.792 -4.670 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.157 1.168 -5.972 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.453 3.449 -6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.964 2.519 -6.965 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.770 3.729 -5.675 1.00 0.00 H new ATOM 247 N ARG A 19 -8.155 3.182 -3.318 1.00 0.00 N ATOM 248 CA ARG A 19 -7.285 3.814 -2.332 1.00 0.00 C ATOM 249 C ARG A 19 -6.560 2.768 -1.476 1.00 0.00 C ATOM 250 O ARG A 19 -5.389 2.933 -1.142 1.00 0.00 O ATOM 251 CB ARG A 19 -8.133 4.769 -1.485 1.00 0.00 C ATOM 252 CG ARG A 19 -7.287 5.622 -0.532 1.00 0.00 C ATOM 253 CD ARG A 19 -8.149 6.631 0.238 1.00 0.00 C ATOM 254 NE ARG A 19 -8.678 7.692 -0.635 1.00 0.00 N ATOM 255 CZ ARG A 19 -9.889 7.726 -1.220 1.00 0.00 C ATOM 256 NH1 ARG A 19 -10.759 6.714 -1.082 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.231 8.788 -1.961 1.00 0.00 N ATOM 0 H ARG A 19 -9.151 3.307 -3.137 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.503 4.383 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.703 5.424 -2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.855 4.192 -0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.767 4.974 0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.523 6.153 -1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.978 6.108 0.715 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.555 7.080 1.034 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.062 8.484 -0.815 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.507 5.898 -0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.672 6.761 -1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.576 9.561 -2.077 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.147 8.824 -2.409 1.00 0.00 H new ATOM 271 N VAL A 20 -7.272 1.695 -1.125 1.00 0.00 N ATOM 272 CA VAL A 20 -6.823 0.631 -0.245 1.00 0.00 C ATOM 273 C VAL A 20 -5.798 -0.227 -0.978 1.00 0.00 C ATOM 274 O VAL A 20 -4.808 -0.644 -0.378 1.00 0.00 O ATOM 275 CB VAL A 20 -8.042 -0.136 0.323 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.431 -1.404 -0.431 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.818 -0.475 1.801 1.00 0.00 C ATOM 0 H VAL A 20 -8.221 1.544 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.307 1.026 0.630 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.879 0.551 0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.295 -1.862 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.680 -1.152 -1.462 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.596 -2.104 -0.420 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.684 -1.014 2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.929 -1.098 1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.682 0.445 2.369 1.00 0.00 H new ATOM 287 N LEU A 21 -6.014 -0.456 -2.281 1.00 0.00 N ATOM 288 CA LEU A 21 -5.044 -1.145 -3.104 1.00 0.00 C ATOM 289 C LEU A 21 -3.819 -0.254 -3.145 1.00 0.00 C ATOM 290 O LEU A 21 -2.761 -0.725 -2.769 1.00 0.00 O ATOM 291 CB LEU A 21 -5.566 -1.366 -4.526 1.00 0.00 C ATOM 292 CG LEU A 21 -4.461 -1.884 -5.472 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.257 -3.394 -5.331 1.00 0.00 C ATOM 294 CD2 LEU A 21 -4.841 -1.512 -6.900 1.00 0.00 C ATOM 0 H LEU A 21 -6.858 -0.168 -2.777 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.827 -2.129 -2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.389 -2.081 -4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.967 -0.430 -4.915 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.511 -1.419 -5.207 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.472 -3.720 -6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.968 -3.628 -4.306 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.186 -3.911 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.073 -1.869 -7.586 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.796 -1.972 -7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.926 -0.429 -6.983 1.00 0.00 H new ATOM 306 N ALA A 22 -3.958 1.004 -3.595 1.00 0.00 N ATOM 307 CA ALA A 22 -2.854 1.948 -3.746 1.00 0.00 C ATOM 308 C ALA A 22 -1.951 1.981 -2.512 1.00 0.00 C ATOM 309 O ALA A 22 -0.727 2.025 -2.635 1.00 0.00 O ATOM 310 CB ALA A 22 -3.395 3.343 -4.067 1.00 0.00 C ATOM 0 H ALA A 22 -4.860 1.394 -3.867 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.238 1.607 -4.578 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.564 4.039 -4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.965 3.308 -4.996 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.043 3.677 -3.257 1.00 0.00 H new ATOM 316 N GLU A 23 -2.560 1.916 -1.325 1.00 0.00 N ATOM 317 CA GLU A 23 -1.853 1.861 -0.061 1.00 0.00 C ATOM 318 C GLU A 23 -1.026 0.590 0.045 1.00 0.00 C ATOM 319 O GLU A 23 0.135 0.621 0.447 1.00 0.00 O ATOM 320 CB GLU A 23 -2.879 1.923 1.075 1.00 0.00 C ATOM 321 CG GLU A 23 -2.233 2.341 2.399 1.00 0.00 C ATOM 322 CD GLU A 23 -3.257 2.364 3.529 1.00 0.00 C ATOM 323 OE1 GLU A 23 -3.192 1.523 4.423 1.00 0.00 O ATOM 324 OE2 GLU A 23 -4.200 3.346 3.460 1.00 0.00 O ATOM 0 H GLU A 23 -3.575 1.900 -1.223 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.168 2.707 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.667 2.630 0.815 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.351 0.948 1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.428 1.650 2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.784 3.328 2.292 1.00 0.00 H new ATOM 332 N ALA A 24 -1.660 -0.530 -0.296 1.00 0.00 N ATOM 333 CA ALA A 24 -1.076 -1.846 -0.157 1.00 0.00 C ATOM 334 C ALA A 24 -0.008 -2.093 -1.198 1.00 0.00 C ATOM 335 O ALA A 24 0.987 -2.725 -0.881 1.00 0.00 O ATOM 336 CB ALA A 24 -2.145 -2.938 -0.240 1.00 0.00 C ATOM 0 H ALA A 24 -2.605 -0.540 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.611 -1.885 0.828 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.675 -3.916 -0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.874 -2.795 0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.648 -2.882 -1.205 1.00 0.00 H new ATOM 342 N MET A 25 -0.193 -1.641 -2.439 1.00 0.00 N ATOM 343 CA MET A 25 0.782 -1.930 -3.466 1.00 0.00 C ATOM 344 C MET A 25 2.040 -1.114 -3.194 1.00 0.00 C ATOM 345 O MET A 25 3.143 -1.619 -3.382 1.00 0.00 O ATOM 346 CB MET A 25 0.190 -1.813 -4.870 1.00 0.00 C ATOM 347 CG MET A 25 -0.519 -0.523 -5.278 1.00 0.00 C ATOM 348 SD MET A 25 0.481 0.984 -5.445 1.00 0.00 S ATOM 349 CE MET A 25 1.671 0.471 -6.711 1.00 0.00 C ATOM 0 H MET A 25 -0.993 -1.086 -2.743 1.00 0.00 H new ATOM 0 HA MET A 25 1.087 -2.976 -3.428 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.999 -1.981 -5.581 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.520 -2.631 -4.995 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.015 -0.702 -6.232 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.301 -0.325 -4.545 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.213 1.343 -7.075 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.376 -0.241 -6.281 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.141 0.001 -7.540 1.00 0.00 H new ATOM 359 N SER A 26 1.875 0.106 -2.668 1.00 0.00 N ATOM 360 CA SER A 26 2.987 0.936 -2.247 1.00 0.00 C ATOM 361 C SER A 26 3.756 0.231 -1.126 1.00 0.00 C ATOM 362 O SER A 26 4.981 0.268 -1.103 1.00 0.00 O ATOM 363 CB SER A 26 2.467 2.308 -1.806 1.00 0.00 C ATOM 364 OG SER A 26 3.544 3.150 -1.457 1.00 0.00 O ATOM 0 H SER A 26 0.961 0.537 -2.526 1.00 0.00 H new ATOM 0 HA SER A 26 3.675 1.092 -3.078 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.888 2.761 -2.611 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.795 2.194 -0.955 1.00 0.00 H new ATOM 0 HG SER A 26 3.199 4.024 -1.178 1.00 0.00 H new ATOM 370 N GLN A 27 3.040 -0.435 -0.216 1.00 0.00 N ATOM 371 CA GLN A 27 3.600 -1.084 0.961 1.00 0.00 C ATOM 372 C GLN A 27 4.266 -2.421 0.618 1.00 0.00 C ATOM 373 O GLN A 27 5.303 -2.760 1.179 1.00 0.00 O ATOM 374 CB GLN A 27 2.453 -1.318 1.955 1.00 0.00 C ATOM 375 CG GLN A 27 2.966 -1.699 3.349 1.00 0.00 C ATOM 376 CD GLN A 27 1.828 -1.921 4.345 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.652 -1.858 3.991 1.00 0.00 O ATOM 378 NE2 GLN A 27 2.178 -2.186 5.605 1.00 0.00 N ATOM 0 H GLN A 27 2.027 -0.537 -0.284 1.00 0.00 H new ATOM 0 HA GLN A 27 4.372 -0.443 1.387 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.846 -0.415 2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.804 -2.109 1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.566 -2.606 3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.622 -0.912 3.720 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.164 -2.230 5.862 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.459 -2.344 6.311 1.00 0.00 H new ATOM 387 N VAL A 28 3.653 -3.200 -0.274 1.00 0.00 N ATOM 388 CA VAL A 28 4.111 -4.526 -0.672 1.00 0.00 C ATOM 389 C VAL A 28 5.385 -4.364 -1.494 1.00 0.00 C ATOM 390 O VAL A 28 6.397 -5.011 -1.232 1.00 0.00 O ATOM 391 CB VAL A 28 2.995 -5.224 -1.468 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.475 -6.521 -2.133 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.792 -5.548 -0.569 1.00 0.00 C ATOM 0 H VAL A 28 2.799 -2.914 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 28 4.337 -5.147 0.195 1.00 0.00 H new ATOM 0 HB VAL A 28 2.698 -4.522 -2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.650 -6.975 -2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.290 -6.297 -2.822 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.826 -7.214 -1.368 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.019 -6.041 -1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.109 -6.208 0.238 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.394 -4.625 -0.148 1.00 0.00 H new ATOM 403 N THR A 29 5.330 -3.465 -2.477 1.00 0.00 N ATOM 404 CA THR A 29 6.488 -3.110 -3.288 1.00 0.00 C ATOM 405 C THR A 29 7.582 -2.482 -2.429 1.00 0.00 C ATOM 406 O THR A 29 8.757 -2.723 -2.678 1.00 0.00 O ATOM 407 CB THR A 29 6.059 -2.272 -4.488 1.00 0.00 C ATOM 408 OG1 THR A 29 6.813 -2.603 -5.636 1.00 0.00 O ATOM 409 CG2 THR A 29 6.150 -0.779 -4.253 1.00 0.00 C ATOM 0 H THR A 29 4.479 -2.964 -2.731 1.00 0.00 H new ATOM 0 HA THR A 29 6.938 -4.011 -3.705 1.00 0.00 H new ATOM 0 HB THR A 29 5.008 -2.515 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.517 -2.053 -6.391 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.829 -0.249 -5.150 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.506 -0.502 -3.418 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.180 -0.509 -4.022 1.00 0.00 H new ATOM 417 N ASN A 30 7.196 -1.710 -1.405 1.00 0.00 N ATOM 418 CA ASN A 30 8.143 -1.150 -0.440 1.00 0.00 C ATOM 419 C ASN A 30 8.819 -2.290 0.314 1.00 0.00 C ATOM 420 O ASN A 30 10.023 -2.263 0.536 1.00 0.00 O ATOM 421 CB ASN A 30 7.470 -0.222 0.579 1.00 0.00 C ATOM 422 CG ASN A 30 8.427 0.249 1.676 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.205 -0.032 2.851 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.495 0.958 1.309 1.00 0.00 N ATOM 0 H ASN A 30 6.224 -1.459 -1.225 1.00 0.00 H new ATOM 0 HA ASN A 30 8.866 -0.559 -1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.064 0.646 0.060 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.628 -0.742 1.036 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.157 1.284 2.013 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.650 1.174 0.324 1.00 0.00 H new ATOM 431 N SER A 31 8.040 -3.297 0.713 1.00 0.00 N ATOM 432 CA SER A 31 8.556 -4.433 1.464 1.00 0.00 C ATOM 433 C SER A 31 9.598 -5.176 0.634 1.00 0.00 C ATOM 434 O SER A 31 10.535 -5.730 1.198 1.00 0.00 O ATOM 435 CB SER A 31 7.429 -5.361 1.934 1.00 0.00 C ATOM 436 OG SER A 31 6.572 -4.679 2.823 1.00 0.00 O ATOM 0 H SER A 31 7.039 -3.344 0.524 1.00 0.00 H new ATOM 0 HA SER A 31 9.042 -4.060 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.862 -5.720 1.075 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.851 -6.237 2.426 1.00 0.00 H new ATOM 0 HG SER A 31 6.083 -3.982 2.337 1.00 0.00 H new ATOM 442 N ALA A 32 9.449 -5.154 -0.695 1.00 0.00 N ATOM 443 CA ALA A 32 10.422 -5.714 -1.625 1.00 0.00 C ATOM 444 C ALA A 32 11.548 -4.716 -1.923 1.00 0.00 C ATOM 445 O ALA A 32 12.672 -5.129 -2.192 1.00 0.00 O ATOM 446 CB ALA A 32 9.720 -6.180 -2.893 1.00 0.00 C ATOM 0 H ALA A 32 8.638 -4.741 -1.155 1.00 0.00 H new ATOM 0 HA ALA A 32 10.892 -6.582 -1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.454 -6.597 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.983 -6.943 -2.642 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.220 -5.334 -3.364 1.00 0.00 H new ATOM 452 N THR A 33 11.284 -3.405 -1.857 1.00 0.00 N ATOM 453 CA THR A 33 12.315 -2.383 -2.011 1.00 0.00 C ATOM 454 C THR A 33 13.317 -2.515 -0.871 1.00 0.00 C ATOM 455 O THR A 33 14.506 -2.296 -1.076 1.00 0.00 O ATOM 456 CB THR A 33 11.705 -0.968 -2.092 1.00 0.00 C ATOM 457 OG1 THR A 33 12.228 -0.303 -3.223 1.00 0.00 O ATOM 458 CG2 THR A 33 11.935 -0.067 -0.865 1.00 0.00 C ATOM 0 H THR A 33 10.350 -3.028 -1.695 1.00 0.00 H new ATOM 0 HA THR A 33 12.838 -2.537 -2.955 1.00 0.00 H new ATOM 0 HB THR A 33 10.629 -1.132 -2.149 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.843 0.596 -3.281 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.464 0.902 -1.031 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.499 -0.536 0.017 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.005 0.072 -0.711 1.00 0.00 H new ATOM 466 N ILE A 34 12.831 -2.906 0.315 1.00 0.00 N ATOM 467 CA ILE A 34 13.664 -3.182 1.470 1.00 0.00 C ATOM 468 C ILE A 34 14.617 -4.329 1.140 1.00 0.00 C ATOM 469 O ILE A 34 15.753 -4.287 1.592 1.00 0.00 O ATOM 470 CB ILE A 34 12.804 -3.471 2.717 1.00 0.00 C ATOM 471 CG1 ILE A 34 12.041 -2.225 3.206 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.644 -4.051 3.863 1.00 0.00 C ATOM 473 CD1 ILE A 34 12.901 -1.195 3.944 1.00 0.00 C ATOM 0 H ILE A 34 11.835 -3.038 0.491 1.00 0.00 H new ATOM 0 HA ILE A 34 14.261 -2.302 1.710 1.00 0.00 H new ATOM 0 HB ILE A 34 12.070 -4.215 2.409 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.576 -1.741 2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.235 -2.545 3.867 1.00 0.00 H new ATOM 0 HG21 ILE A 34 13.003 -4.241 4.724 1.00 0.00 H new ATOM 0 HG22 ILE A 34 14.105 -4.985 3.540 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.422 -3.340 4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.279 -0.354 4.250 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.346 -1.657 4.825 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.691 -0.840 3.283 1.00 0.00 H new ATOM 485 N MET A 35 14.174 -5.321 0.352 1.00 0.00 N ATOM 486 CA MET A 35 14.967 -6.488 -0.041 1.00 0.00 C ATOM 487 C MET A 35 16.095 -6.088 -0.986 1.00 0.00 C ATOM 488 O MET A 35 17.227 -6.540 -0.827 1.00 0.00 O ATOM 489 CB MET A 35 14.095 -7.551 -0.707 1.00 0.00 C ATOM 490 CG MET A 35 12.925 -7.935 0.185 1.00 0.00 C ATOM 491 SD MET A 35 13.341 -8.714 1.769 1.00 0.00 S ATOM 492 CE MET A 35 11.675 -8.960 2.433 1.00 0.00 C ATOM 0 H MET A 35 13.231 -5.331 -0.037 1.00 0.00 H new ATOM 0 HA MET A 35 15.397 -6.908 0.868 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.722 -7.176 -1.660 1.00 0.00 H new ATOM 0 HB3 MET A 35 14.695 -8.434 -0.925 1.00 0.00 H new ATOM 0 HG2 MET A 35 12.341 -7.037 0.389 1.00 0.00 H new ATOM 0 HG3 MET A 35 12.280 -8.615 -0.371 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.740 -9.433 3.413 1.00 0.00 H new ATOM 0 HE2 MET A 35 11.175 -7.996 2.528 1.00 0.00 H new ATOM 0 HE3 MET A 35 11.105 -9.599 1.758 1.00 0.00 H new ATOM 502 N MET A 36 15.777 -5.235 -1.966 1.00 0.00 N ATOM 503 CA MET A 36 16.747 -4.713 -2.919 1.00 0.00 C ATOM 504 C MET A 36 17.800 -3.923 -2.154 1.00 0.00 C ATOM 505 O MET A 36 18.999 -4.162 -2.280 1.00 0.00 O ATOM 506 CB MET A 36 16.035 -3.809 -3.934 1.00 0.00 C ATOM 507 CG MET A 36 15.021 -4.574 -4.785 1.00 0.00 C ATOM 508 SD MET A 36 15.740 -5.740 -5.972 1.00 0.00 S ATOM 509 CE MET A 36 14.218 -6.404 -6.694 1.00 0.00 C ATOM 0 H MET A 36 14.830 -4.888 -2.116 1.00 0.00 H new ATOM 0 HA MET A 36 17.225 -5.530 -3.459 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.527 -3.003 -3.405 1.00 0.00 H new ATOM 0 HB3 MET A 36 16.776 -3.345 -4.585 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.352 -5.121 -4.121 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.411 -3.854 -5.330 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.469 -7.145 -7.453 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.619 -6.873 -5.913 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.649 -5.595 -7.151 1.00 0.00 H new ATOM 519 N GLN A 37 17.303 -3.006 -1.325 1.00 0.00 N ATOM 520 CA GLN A 37 18.037 -2.179 -0.398 1.00 0.00 C ATOM 521 C GLN A 37 18.880 -3.020 0.573 1.00 0.00 C ATOM 522 O GLN A 37 19.929 -2.558 1.013 1.00 0.00 O ATOM 523 CB GLN A 37 16.987 -1.306 0.295 1.00 0.00 C ATOM 524 CG GLN A 37 17.578 -0.505 1.437 1.00 0.00 C ATOM 525 CD GLN A 37 16.731 0.697 1.850 1.00 0.00 C ATOM 526 OE1 GLN A 37 17.273 1.723 2.253 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.404 0.588 1.753 1.00 0.00 N ATOM 0 H GLN A 37 16.301 -2.816 -1.290 1.00 0.00 H new ATOM 0 HA GLN A 37 18.773 -1.552 -0.902 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.543 -0.627 -0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.183 -1.937 0.673 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.708 -1.160 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.570 -0.157 1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.987 -0.279 1.414 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.807 1.372 2.018 1.00 0.00 H new