USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 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 Set 1.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0383) USER MOD Single : A 25 MET CE :methyl 179:sc= 0 (180deg=-0.00302) USER MOD Single : A 26 SER OG : rot 96:sc= 0.768 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 175:sc= 1.06 USER MOD Single : A 30 ASN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Single : A 31 SER OG : rot 72:sc= 0.393 USER MOD Single : A 35 MET CE :methyl -172:sc=-0.00246 (180deg=-0.108) USER MOD Single : A 37 GLN : amide:sc= -0.226 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -11.227 -4.314 5.980 1.00 0.00 N ATOM 216 CA LYS A 17 -10.553 -4.573 4.721 1.00 0.00 C ATOM 217 C LYS A 17 -9.742 -3.320 4.346 1.00 0.00 C ATOM 218 O LYS A 17 -8.740 -3.416 3.642 1.00 0.00 O ATOM 219 CB LYS A 17 -11.592 -4.973 3.675 1.00 0.00 C ATOM 220 CG LYS A 17 -12.291 -6.305 4.000 1.00 0.00 C ATOM 221 CD LYS A 17 -11.295 -7.397 4.423 1.00 0.00 C ATOM 222 CE LYS A 17 -11.878 -8.811 4.370 1.00 0.00 C ATOM 223 NZ LYS A 17 -13.144 -8.930 5.114 1.00 0.00 N ATOM 0 HA LYS A 17 -9.851 -5.404 4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.342 -4.186 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.108 -5.051 2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.015 -6.147 4.799 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.849 -6.643 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.420 -7.349 3.775 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.953 -7.192 5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.044 -9.093 3.330 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.153 -9.515 4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.426 -9.930 5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.017 -8.560 6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.884 -8.384 4.629 1.00 0.00 H new ATOM 237 N ALA A 18 -10.152 -2.156 4.874 1.00 0.00 N ATOM 238 CA ALA A 18 -9.468 -0.884 4.755 1.00 0.00 C ATOM 239 C ALA A 18 -8.177 -0.939 5.577 1.00 0.00 C ATOM 240 O ALA A 18 -7.145 -0.448 5.129 1.00 0.00 O ATOM 241 CB ALA A 18 -10.388 0.226 5.277 1.00 0.00 C ATOM 0 H ALA A 18 -11.011 -2.086 5.419 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.219 -0.678 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.882 1.188 5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.305 0.245 4.689 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.631 0.035 6.322 1.00 0.00 H new ATOM 247 N ARG A 19 -8.227 -1.551 6.771 1.00 0.00 N ATOM 248 CA ARG A 19 -7.055 -1.733 7.618 1.00 0.00 C ATOM 249 C ARG A 19 -6.066 -2.713 6.986 1.00 0.00 C ATOM 250 O ARG A 19 -4.861 -2.481 6.993 1.00 0.00 O ATOM 251 CB ARG A 19 -7.505 -2.252 8.986 1.00 0.00 C ATOM 252 CG ARG A 19 -6.472 -1.933 10.073 1.00 0.00 C ATOM 253 CD ARG A 19 -6.919 -2.467 11.438 1.00 0.00 C ATOM 254 NE ARG A 19 -8.174 -1.841 11.876 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.848 -2.163 12.992 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.384 -3.106 13.824 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.997 -1.535 13.275 1.00 0.00 N ATOM 0 H ARG A 19 -9.086 -1.931 7.169 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.549 -0.774 7.731 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.463 -1.804 9.250 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.661 -3.330 8.935 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.511 -2.372 9.805 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.324 -0.855 10.132 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.050 -3.548 11.382 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.140 -2.278 12.177 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.563 -1.105 11.287 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.510 -3.588 13.612 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.905 -3.342 14.669 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.355 -0.817 12.645 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.514 -1.775 14.121 1.00 0.00 H new ATOM 271 N VAL A 20 -6.597 -3.815 6.450 1.00 0.00 N ATOM 272 CA VAL A 20 -5.832 -4.870 5.798 1.00 0.00 C ATOM 273 C VAL A 20 -5.133 -4.291 4.577 1.00 0.00 C ATOM 274 O VAL A 20 -3.959 -4.576 4.345 1.00 0.00 O ATOM 275 CB VAL A 20 -6.741 -6.055 5.421 1.00 0.00 C ATOM 276 CG1 VAL A 20 -5.993 -7.106 4.589 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.328 -6.758 6.653 1.00 0.00 C ATOM 0 H VAL A 20 -7.600 -3.999 6.460 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.080 -5.255 6.486 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.550 -5.621 4.833 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.669 -7.925 4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.628 -6.649 3.669 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.150 -7.491 5.162 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.961 -7.586 6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.518 -7.140 7.274 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.922 -6.048 7.228 1.00 0.00 H new ATOM 287 N LEU A 21 -5.852 -3.461 3.814 1.00 0.00 N ATOM 288 CA LEU A 21 -5.263 -2.760 2.693 1.00 0.00 C ATOM 289 C LEU A 21 -4.138 -1.895 3.231 1.00 0.00 C ATOM 290 O LEU A 21 -3.011 -2.083 2.801 1.00 0.00 O ATOM 291 CB LEU A 21 -6.296 -1.901 1.966 1.00 0.00 C ATOM 292 CG LEU A 21 -5.651 -1.051 0.853 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.463 -1.862 -0.432 1.00 0.00 C ATOM 294 CD2 LEU A 21 -6.556 0.152 0.617 1.00 0.00 C ATOM 0 H LEU A 21 -6.842 -3.265 3.961 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.883 -3.480 1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.064 -2.543 1.534 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.793 -1.246 2.682 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.656 -0.725 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.006 -1.233 -1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.817 -2.717 -0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.432 -2.215 -0.785 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.131 0.779 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.544 -0.191 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.641 0.730 1.538 1.00 0.00 H new ATOM 306 N ALA A 22 -4.438 -0.974 4.159 1.00 0.00 N ATOM 307 CA ALA A 22 -3.478 -0.039 4.736 1.00 0.00 C ATOM 308 C ALA A 22 -2.191 -0.733 5.186 1.00 0.00 C ATOM 309 O ALA A 22 -1.102 -0.197 5.002 1.00 0.00 O ATOM 310 CB ALA A 22 -4.121 0.732 5.891 1.00 0.00 C ATOM 0 H ALA A 22 -5.380 -0.861 4.534 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.195 0.667 3.955 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.395 1.427 6.314 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.983 1.288 5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.444 0.031 6.661 1.00 0.00 H new ATOM 316 N GLU A 23 -2.320 -1.941 5.743 1.00 0.00 N ATOM 317 CA GLU A 23 -1.200 -2.769 6.148 1.00 0.00 C ATOM 318 C GLU A 23 -0.381 -3.201 4.937 1.00 0.00 C ATOM 319 O GLU A 23 0.847 -3.152 4.948 1.00 0.00 O ATOM 320 CB GLU A 23 -1.744 -4.005 6.880 1.00 0.00 C ATOM 321 CG GLU A 23 -0.689 -4.701 7.747 1.00 0.00 C ATOM 322 CD GLU A 23 -0.225 -3.824 8.906 1.00 0.00 C ATOM 323 OE1 GLU A 23 -0.947 -3.697 9.893 1.00 0.00 O ATOM 324 OE2 GLU A 23 0.993 -3.230 8.758 1.00 0.00 O ATOM 0 H GLU A 23 -3.227 -2.371 5.925 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.548 -2.197 6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.584 -3.708 7.508 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.129 -4.714 6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.100 -5.631 8.139 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.169 -4.967 7.129 1.00 0.00 H new ATOM 332 N ALA A 24 -1.087 -3.652 3.902 1.00 0.00 N ATOM 333 CA ALA A 24 -0.503 -4.213 2.702 1.00 0.00 C ATOM 334 C ALA A 24 0.116 -3.152 1.807 1.00 0.00 C ATOM 335 O ALA A 24 1.138 -3.421 1.188 1.00 0.00 O ATOM 336 CB ALA A 24 -1.549 -5.033 1.941 1.00 0.00 C ATOM 0 H ALA A 24 -2.107 -3.633 3.882 1.00 0.00 H new ATOM 0 HA ALA A 24 0.310 -4.871 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.099 -5.450 1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.909 -5.843 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.385 -4.390 1.665 1.00 0.00 H new ATOM 342 N MET A 25 -0.458 -1.945 1.742 1.00 0.00 N ATOM 343 CA MET A 25 0.096 -0.873 0.937 1.00 0.00 C ATOM 344 C MET A 25 1.194 -0.112 1.685 1.00 0.00 C ATOM 345 O MET A 25 1.625 0.957 1.256 1.00 0.00 O ATOM 346 CB MET A 25 -1.025 -0.003 0.368 1.00 0.00 C ATOM 347 CG MET A 25 -1.930 0.727 1.363 1.00 0.00 C ATOM 348 SD MET A 25 -1.187 1.986 2.440 1.00 0.00 S ATOM 349 CE MET A 25 -0.836 3.287 1.230 1.00 0.00 C ATOM 0 H MET A 25 -1.310 -1.695 2.244 1.00 0.00 H new ATOM 0 HA MET A 25 0.609 -1.294 0.072 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.572 0.744 -0.285 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.655 -0.634 -0.259 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.730 1.204 0.797 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.396 -0.024 2.001 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.391 4.144 1.736 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.142 2.908 0.479 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.763 3.593 0.746 1.00 0.00 H new ATOM 359 N SER A 26 1.652 -0.695 2.794 1.00 0.00 N ATOM 360 CA SER A 26 2.775 -0.247 3.591 1.00 0.00 C ATOM 361 C SER A 26 3.843 -1.339 3.487 1.00 0.00 C ATOM 362 O SER A 26 5.024 -1.029 3.393 1.00 0.00 O ATOM 363 CB SER A 26 2.346 0.018 5.036 1.00 0.00 C ATOM 364 OG SER A 26 1.463 1.120 5.066 1.00 0.00 O ATOM 0 H SER A 26 1.220 -1.537 3.173 1.00 0.00 H new ATOM 0 HA SER A 26 3.174 0.700 3.228 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.859 -0.865 5.450 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.220 0.220 5.656 1.00 0.00 H new ATOM 0 HG SER A 26 0.537 0.798 5.062 1.00 0.00 H new ATOM 370 N GLN A 27 3.415 -2.609 3.459 1.00 0.00 N ATOM 371 CA GLN A 27 4.255 -3.796 3.423 1.00 0.00 C ATOM 372 C GLN A 27 4.806 -4.054 2.021 1.00 0.00 C ATOM 373 O GLN A 27 5.995 -4.320 1.867 1.00 0.00 O ATOM 374 CB GLN A 27 3.402 -4.996 3.865 1.00 0.00 C ATOM 375 CG GLN A 27 4.261 -6.230 4.159 1.00 0.00 C ATOM 376 CD GLN A 27 3.398 -7.405 4.610 1.00 0.00 C ATOM 377 OE1 GLN A 27 3.430 -7.793 5.775 1.00 0.00 O ATOM 378 NE2 GLN A 27 2.623 -7.977 3.686 1.00 0.00 N ATOM 0 H GLN A 27 2.421 -2.839 3.461 1.00 0.00 H new ATOM 0 HA GLN A 27 5.105 -3.649 4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.833 -4.729 4.756 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.679 -5.234 3.085 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.821 -6.508 3.266 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.991 -5.993 4.933 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.626 -7.624 2.729 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.028 -8.767 3.937 1.00 0.00 H new ATOM 387 N VAL A 28 3.932 -4.028 1.008 1.00 0.00 N ATOM 388 CA VAL A 28 4.283 -4.343 -0.373 1.00 0.00 C ATOM 389 C VAL A 28 5.253 -3.274 -0.849 1.00 0.00 C ATOM 390 O VAL A 28 6.318 -3.555 -1.391 1.00 0.00 O ATOM 391 CB VAL A 28 3.008 -4.378 -1.231 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.328 -4.491 -2.728 1.00 0.00 C ATOM 393 CG2 VAL A 28 2.131 -5.569 -0.828 1.00 0.00 C ATOM 0 H VAL A 28 2.949 -3.784 1.131 1.00 0.00 H new ATOM 0 HA VAL A 28 4.755 -5.322 -0.455 1.00 0.00 H new ATOM 0 HB VAL A 28 2.480 -3.440 -1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.399 -4.513 -3.298 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.924 -3.633 -3.038 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.888 -5.408 -2.912 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.231 -5.583 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.686 -6.496 -0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.852 -5.477 0.222 1.00 0.00 H new ATOM 403 N THR A 29 4.866 -2.033 -0.581 1.00 0.00 N ATOM 404 CA THR A 29 5.575 -0.819 -0.794 1.00 0.00 C ATOM 405 C THR A 29 6.947 -0.839 -0.111 1.00 0.00 C ATOM 406 O THR A 29 7.910 -0.333 -0.680 1.00 0.00 O ATOM 407 CB THR A 29 4.597 0.231 -0.254 1.00 0.00 C ATOM 408 OG1 THR A 29 3.262 -0.131 -0.564 1.00 0.00 O ATOM 409 CG2 THR A 29 4.800 1.536 -0.962 1.00 0.00 C ATOM 0 H THR A 29 3.951 -1.856 -0.167 1.00 0.00 H new ATOM 0 HA THR A 29 5.840 -0.620 -1.832 1.00 0.00 H new ATOM 0 HB THR A 29 4.770 0.302 0.820 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.645 0.500 -0.139 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.100 2.275 -0.571 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.821 1.882 -0.801 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.626 1.402 -2.030 1.00 0.00 H new ATOM 417 N ASN A 30 7.052 -1.458 1.074 1.00 0.00 N ATOM 418 CA ASN A 30 8.328 -1.642 1.765 1.00 0.00 C ATOM 419 C ASN A 30 9.185 -2.655 1.021 1.00 0.00 C ATOM 420 O ASN A 30 10.370 -2.433 0.805 1.00 0.00 O ATOM 421 CB ASN A 30 8.148 -2.135 3.202 1.00 0.00 C ATOM 422 CG ASN A 30 9.386 -1.855 4.052 1.00 0.00 C ATOM 423 OD1 ASN A 30 9.403 -0.905 4.830 1.00 0.00 O ATOM 424 ND2 ASN A 30 10.426 -2.679 3.912 1.00 0.00 N ATOM 0 H ASN A 30 6.253 -1.844 1.577 1.00 0.00 H new ATOM 0 HA ASN A 30 8.811 -0.665 1.790 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.281 -1.647 3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.944 -3.206 3.197 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.272 -2.530 4.462 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.375 -3.458 3.255 1.00 0.00 H new ATOM 431 N SER A 31 8.576 -3.777 0.638 1.00 0.00 N ATOM 432 CA SER A 31 9.238 -4.836 -0.112 1.00 0.00 C ATOM 433 C SER A 31 9.780 -4.279 -1.426 1.00 0.00 C ATOM 434 O SER A 31 10.818 -4.731 -1.896 1.00 0.00 O ATOM 435 CB SER A 31 8.288 -6.018 -0.334 1.00 0.00 C ATOM 436 OG SER A 31 7.844 -6.517 0.910 1.00 0.00 O ATOM 0 H SER A 31 7.597 -3.975 0.844 1.00 0.00 H new ATOM 0 HA SER A 31 10.083 -5.213 0.464 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.435 -5.702 -0.935 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.796 -6.805 -0.891 1.00 0.00 H new ATOM 0 HG SER A 31 7.216 -5.881 1.312 1.00 0.00 H new ATOM 442 N ALA A 32 9.094 -3.281 -1.996 1.00 0.00 N ATOM 443 CA ALA A 32 9.555 -2.572 -3.184 1.00 0.00 C ATOM 444 C ALA A 32 10.584 -1.498 -2.809 1.00 0.00 C ATOM 445 O ALA A 32 11.441 -1.165 -3.621 1.00 0.00 O ATOM 446 CB ALA A 32 8.382 -2.010 -3.972 1.00 0.00 C ATOM 0 H ALA A 32 8.199 -2.945 -1.640 1.00 0.00 H new ATOM 0 HA ALA A 32 10.061 -3.280 -3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.753 -1.486 -4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.729 -2.825 -4.283 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.822 -1.315 -3.346 1.00 0.00 H new ATOM 452 N THR A 33 10.532 -0.952 -1.587 1.00 0.00 N ATOM 453 CA THR A 33 11.551 -0.022 -1.110 1.00 0.00 C ATOM 454 C THR A 33 12.867 -0.782 -0.971 1.00 0.00 C ATOM 455 O THR A 33 13.929 -0.206 -1.159 1.00 0.00 O ATOM 456 CB THR A 33 11.138 0.649 0.217 1.00 0.00 C ATOM 457 OG1 THR A 33 11.208 2.052 0.071 1.00 0.00 O ATOM 458 CG2 THR A 33 11.968 0.254 1.454 1.00 0.00 C ATOM 0 H THR A 33 9.791 -1.142 -0.913 1.00 0.00 H new ATOM 0 HA THR A 33 11.670 0.787 -1.831 1.00 0.00 H new ATOM 0 HB THR A 33 10.126 0.291 0.407 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.945 2.482 0.911 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.592 0.784 2.329 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.888 -0.821 1.618 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.013 0.519 1.291 1.00 0.00 H new ATOM 466 N ILE A 34 12.808 -2.079 -0.655 1.00 0.00 N ATOM 467 CA ILE A 34 14.000 -2.906 -0.618 1.00 0.00 C ATOM 468 C ILE A 34 14.611 -2.945 -2.020 1.00 0.00 C ATOM 469 O ILE A 34 15.830 -2.965 -2.122 1.00 0.00 O ATOM 470 CB ILE A 34 13.710 -4.312 -0.058 1.00 0.00 C ATOM 471 CG1 ILE A 34 13.284 -4.314 1.420 1.00 0.00 C ATOM 472 CG2 ILE A 34 14.933 -5.221 -0.232 1.00 0.00 C ATOM 473 CD1 ILE A 34 14.315 -3.735 2.394 1.00 0.00 C ATOM 0 H ILE A 34 11.945 -2.571 -0.423 1.00 0.00 H new ATOM 0 HA ILE A 34 14.725 -2.469 0.069 1.00 0.00 H new ATOM 0 HB ILE A 34 12.866 -4.691 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.358 -3.747 1.516 1.00 0.00 H new ATOM 0 HG13 ILE A 34 13.062 -5.339 1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.711 -6.210 0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 34 15.176 -5.305 -1.291 1.00 0.00 H new ATOM 0 HG23 ILE A 34 15.782 -4.795 0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.922 -3.781 3.410 1.00 0.00 H new ATOM 0 HD12 ILE A 34 15.237 -4.314 2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 34 14.521 -2.697 2.131 1.00 0.00 H new ATOM 485 N MET A 35 13.784 -2.909 -3.076 1.00 0.00 N ATOM 486 CA MET A 35 14.212 -2.902 -4.472 1.00 0.00 C ATOM 487 C MET A 35 14.815 -1.553 -4.846 1.00 0.00 C ATOM 488 O MET A 35 15.859 -1.513 -5.491 1.00 0.00 O ATOM 489 CB MET A 35 13.050 -3.220 -5.409 1.00 0.00 C ATOM 490 CG MET A 35 12.337 -4.497 -4.987 1.00 0.00 C ATOM 491 SD MET A 35 13.296 -6.039 -4.984 1.00 0.00 S ATOM 492 CE MET A 35 13.753 -6.153 -6.732 1.00 0.00 C ATOM 0 H MET A 35 12.770 -2.883 -2.973 1.00 0.00 H new ATOM 0 HA MET A 35 14.971 -3.676 -4.583 1.00 0.00 H new ATOM 0 HB2 MET A 35 12.344 -2.390 -5.412 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.420 -3.327 -6.429 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.944 -4.345 -3.982 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.480 -4.636 -5.647 1.00 0.00 H new ATOM 0 HE1 MET A 35 14.224 -7.117 -6.923 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.859 -6.057 -7.349 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.451 -5.353 -6.978 1.00 0.00 H new ATOM 502 N MET A 36 14.159 -0.450 -4.455 1.00 0.00 N ATOM 503 CA MET A 36 14.622 0.891 -4.785 1.00 0.00 C ATOM 504 C MET A 36 15.951 1.164 -4.072 1.00 0.00 C ATOM 505 O MET A 36 16.848 1.803 -4.619 1.00 0.00 O ATOM 506 CB MET A 36 13.500 1.904 -4.492 1.00 0.00 C ATOM 507 CG MET A 36 13.508 2.523 -3.095 1.00 0.00 C ATOM 508 SD MET A 36 14.593 3.958 -2.871 1.00 0.00 S ATOM 509 CE MET A 36 14.417 4.179 -1.083 1.00 0.00 C ATOM 0 H MET A 36 13.300 -0.470 -3.906 1.00 0.00 H new ATOM 0 HA MET A 36 14.838 0.993 -5.848 1.00 0.00 H new ATOM 0 HB2 MET A 36 13.563 2.708 -5.225 1.00 0.00 H new ATOM 0 HB3 MET A 36 12.541 1.409 -4.643 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.489 2.819 -2.844 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.802 1.755 -2.380 1.00 0.00 H new ATOM 0 HE1 MET A 36 15.021 5.027 -0.760 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.371 4.365 -0.841 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.753 3.278 -0.570 1.00 0.00 H new ATOM 519 N GLN A 37 16.072 0.620 -2.857 1.00 0.00 N ATOM 520 CA GLN A 37 17.242 0.626 -2.021 1.00 0.00 C ATOM 521 C GLN A 37 18.314 -0.263 -2.652 1.00 0.00 C ATOM 522 O GLN A 37 19.485 0.096 -2.632 1.00 0.00 O ATOM 523 CB GLN A 37 16.789 0.127 -0.643 1.00 0.00 C ATOM 524 CG GLN A 37 17.959 -0.005 0.308 1.00 0.00 C ATOM 525 CD GLN A 37 17.533 -0.211 1.759 1.00 0.00 C ATOM 526 OE1 GLN A 37 18.023 0.471 2.654 1.00 0.00 O ATOM 527 NE2 GLN A 37 16.621 -1.154 1.999 1.00 0.00 N ATOM 0 H GLN A 37 15.292 0.134 -2.415 1.00 0.00 H new ATOM 0 HA GLN A 37 17.685 1.616 -1.917 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.056 0.818 -0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.293 -0.838 -0.749 1.00 0.00 H new ATOM 0 HG2 GLN A 37 18.580 -0.845 -0.004 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.577 0.891 0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.237 -1.700 1.228 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.307 -1.329 2.954 1.00 0.00 H new