USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=8 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+ -144:sc= 0.618 (180deg=-0.575) USER MOD Single : A 25 MET CE :methyl -172:sc= 0 (180deg=-0.0634) USER MOD Single : A 26 SER OG : rot 81:sc= 0.553 USER MOD Single : A 27 GLN : amide:sc= 0.218 X(o=0.22,f=-0.099) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0334 X(o=-0.033,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 175:sc= -0.0615 (180deg=-0.159) USER MOD Single : A 36 MET CE :methyl -166:sc= -0.013 (180deg=-0.241) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -14.852 2.601 -4.152 1.00 0.00 N ATOM 216 CA LYS A 17 -14.185 1.309 -4.195 1.00 0.00 C ATOM 217 C LYS A 17 -12.861 1.444 -4.951 1.00 0.00 C ATOM 218 O LYS A 17 -11.886 0.785 -4.594 1.00 0.00 O ATOM 219 CB LYS A 17 -15.122 0.259 -4.790 1.00 0.00 C ATOM 220 CG LYS A 17 -15.971 -0.435 -3.719 1.00 0.00 C ATOM 221 CD LYS A 17 -15.416 -1.792 -3.255 1.00 0.00 C ATOM 222 CE LYS A 17 -14.068 -1.745 -2.520 1.00 0.00 C ATOM 223 NZ LYS A 17 -12.913 -1.704 -3.439 1.00 0.00 N ATOM 0 HA LYS A 17 -13.941 0.968 -3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.778 0.733 -5.520 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.535 -0.487 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -16.056 0.224 -2.855 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -16.978 -0.581 -4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -16.151 -2.259 -2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.311 -2.438 -4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.043 -0.868 -1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.981 -2.619 -1.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.128 -2.253 -3.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.185 -2.112 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.612 -0.718 -3.574 1.00 0.00 H new ATOM 237 N ALA A 18 -12.824 2.330 -5.950 1.00 0.00 N ATOM 238 CA ALA A 18 -11.632 2.670 -6.701 1.00 0.00 C ATOM 239 C ALA A 18 -10.710 3.552 -5.859 1.00 0.00 C ATOM 240 O ALA A 18 -9.494 3.401 -5.951 1.00 0.00 O ATOM 241 CB ALA A 18 -12.019 3.367 -8.006 1.00 0.00 C ATOM 0 H ALA A 18 -13.651 2.840 -6.261 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.091 1.756 -6.948 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.118 3.619 -8.565 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.642 2.701 -8.603 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.574 4.278 -7.781 1.00 0.00 H new ATOM 247 N ARG A 19 -11.261 4.455 -5.031 1.00 0.00 N ATOM 248 CA ARG A 19 -10.439 5.296 -4.169 1.00 0.00 C ATOM 249 C ARG A 19 -9.743 4.447 -3.101 1.00 0.00 C ATOM 250 O ARG A 19 -8.559 4.628 -2.825 1.00 0.00 O ATOM 251 CB ARG A 19 -11.314 6.385 -3.539 1.00 0.00 C ATOM 252 CG ARG A 19 -10.468 7.436 -2.809 1.00 0.00 C ATOM 253 CD ARG A 19 -11.357 8.476 -2.122 1.00 0.00 C ATOM 254 NE ARG A 19 -12.086 7.891 -0.989 1.00 0.00 N ATOM 255 CZ ARG A 19 -12.979 8.547 -0.229 1.00 0.00 C ATOM 256 NH1 ARG A 19 -13.308 9.817 -0.502 1.00 0.00 N ATOM 257 NH2 ARG A 19 -13.543 7.924 0.815 1.00 0.00 N ATOM 0 H ARG A 19 -12.265 4.615 -4.946 1.00 0.00 H new ATOM 0 HA ARG A 19 -9.660 5.777 -4.761 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -11.908 6.869 -4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.014 5.930 -2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.835 6.948 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.805 7.931 -3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.744 9.307 -1.773 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.067 8.884 -2.842 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.901 6.914 -0.762 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.879 10.296 -1.294 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.987 10.305 0.082 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.294 6.958 1.028 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.222 8.416 1.396 1.00 0.00 H new ATOM 271 N VAL A 20 -10.495 3.514 -2.514 1.00 0.00 N ATOM 272 CA VAL A 20 -10.030 2.605 -1.479 1.00 0.00 C ATOM 273 C VAL A 20 -8.989 1.662 -2.067 1.00 0.00 C ATOM 274 O VAL A 20 -7.961 1.412 -1.440 1.00 0.00 O ATOM 275 CB VAL A 20 -11.224 1.855 -0.864 1.00 0.00 C ATOM 276 CG1 VAL A 20 -10.773 0.688 0.023 1.00 0.00 C ATOM 277 CG2 VAL A 20 -12.080 2.799 -0.011 1.00 0.00 C ATOM 0 H VAL A 20 -11.475 3.370 -2.758 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.553 3.162 -0.672 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.806 1.466 -1.699 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.648 0.186 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -10.196 -0.020 -0.572 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.154 1.067 0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.918 2.246 0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -11.473 3.213 0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.458 3.610 -0.634 1.00 0.00 H new ATOM 287 N LEU A 21 -9.248 1.157 -3.277 1.00 0.00 N ATOM 288 CA LEU A 21 -8.281 0.336 -3.978 1.00 0.00 C ATOM 289 C LEU A 21 -7.002 1.132 -4.182 1.00 0.00 C ATOM 290 O LEU A 21 -5.954 0.653 -3.786 1.00 0.00 O ATOM 291 CB LEU A 21 -8.817 -0.162 -5.325 1.00 0.00 C ATOM 292 CG LEU A 21 -7.768 -1.017 -6.063 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.522 -2.332 -5.314 1.00 0.00 C ATOM 294 CD2 LEU A 21 -8.262 -1.328 -7.477 1.00 0.00 C ATOM 0 H LEU A 21 -10.121 1.307 -3.783 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.079 -0.545 -3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.721 -0.750 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.097 0.690 -5.945 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.834 -0.456 -6.111 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.779 -2.922 -5.850 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.158 -2.116 -4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.454 -2.894 -5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.519 -1.933 -7.997 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.202 -1.877 -7.421 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.417 -0.396 -8.021 1.00 0.00 H new ATOM 306 N ALA A 22 -7.074 2.325 -4.780 1.00 0.00 N ATOM 307 CA ALA A 22 -5.911 3.170 -5.026 1.00 0.00 C ATOM 308 C ALA A 22 -5.081 3.378 -3.754 1.00 0.00 C ATOM 309 O ALA A 22 -3.855 3.315 -3.802 1.00 0.00 O ATOM 310 CB ALA A 22 -6.357 4.510 -5.617 1.00 0.00 C ATOM 0 H ALA A 22 -7.950 2.731 -5.108 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.268 2.663 -5.745 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.484 5.136 -5.798 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.881 4.337 -6.557 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.025 5.012 -4.917 1.00 0.00 H new ATOM 316 N GLU A 23 -5.754 3.586 -2.615 1.00 0.00 N ATOM 317 CA GLU A 23 -5.121 3.764 -1.318 1.00 0.00 C ATOM 318 C GLU A 23 -4.342 2.508 -0.939 1.00 0.00 C ATOM 319 O GLU A 23 -3.188 2.578 -0.521 1.00 0.00 O ATOM 320 CB GLU A 23 -6.205 4.056 -0.275 1.00 0.00 C ATOM 321 CG GLU A 23 -5.624 4.690 0.994 1.00 0.00 C ATOM 322 CD GLU A 23 -6.696 4.980 2.045 1.00 0.00 C ATOM 323 OE1 GLU A 23 -7.884 4.810 1.775 1.00 0.00 O ATOM 324 OE2 GLU A 23 -6.235 5.424 3.249 1.00 0.00 O ATOM 0 H GLU A 23 -6.772 3.635 -2.577 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.422 4.599 -1.359 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.951 4.724 -0.705 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.718 3.130 -0.016 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.874 4.023 1.419 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.115 5.618 0.733 1.00 0.00 H new ATOM 332 N ALA A 24 -5.001 1.358 -1.093 1.00 0.00 N ATOM 333 CA ALA A 24 -4.445 0.068 -0.721 1.00 0.00 C ATOM 334 C ALA A 24 -3.331 -0.346 -1.669 1.00 0.00 C ATOM 335 O ALA A 24 -2.358 -0.938 -1.234 1.00 0.00 O ATOM 336 CB ALA A 24 -5.531 -1.010 -0.712 1.00 0.00 C ATOM 0 H ALA A 24 -5.942 1.302 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.032 0.170 0.283 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.091 -1.967 -0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.305 -0.741 0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.971 -1.091 -1.706 1.00 0.00 H new ATOM 342 N MET A 25 -3.465 -0.048 -2.958 1.00 0.00 N ATOM 343 CA MET A 25 -2.480 -0.361 -3.972 1.00 0.00 C ATOM 344 C MET A 25 -1.205 0.393 -3.630 1.00 0.00 C ATOM 345 O MET A 25 -0.131 -0.202 -3.587 1.00 0.00 O ATOM 346 CB MET A 25 -3.036 0.037 -5.340 1.00 0.00 C ATOM 347 CG MET A 25 -4.090 -0.960 -5.827 1.00 0.00 C ATOM 348 SD MET A 25 -3.475 -2.575 -6.381 1.00 0.00 S ATOM 349 CE MET A 25 -2.662 -2.111 -7.932 1.00 0.00 C ATOM 0 H MET A 25 -4.286 0.430 -3.329 1.00 0.00 H new ATOM 0 HA MET A 25 -2.255 -1.427 -4.006 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.475 1.033 -5.280 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.222 0.091 -6.063 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.804 -1.124 -5.020 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.639 -0.502 -6.650 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.356 -3.011 -8.466 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.355 -1.540 -8.550 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.784 -1.502 -7.715 1.00 0.00 H new ATOM 359 N SER A 26 -1.347 1.687 -3.321 1.00 0.00 N ATOM 360 CA SER A 26 -0.239 2.508 -2.865 1.00 0.00 C ATOM 361 C SER A 26 0.411 1.916 -1.613 1.00 0.00 C ATOM 362 O SER A 26 1.629 1.945 -1.494 1.00 0.00 O ATOM 363 CB SER A 26 -0.698 3.950 -2.625 1.00 0.00 C ATOM 364 OG SER A 26 -1.171 4.517 -3.829 1.00 0.00 O ATOM 0 H SER A 26 -2.235 2.186 -3.383 1.00 0.00 H new ATOM 0 HA SER A 26 0.518 2.521 -3.650 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.486 3.968 -1.872 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.130 4.543 -2.235 1.00 0.00 H new ATOM 0 HG SER A 26 -2.094 4.229 -3.986 1.00 0.00 H new ATOM 370 N GLN A 27 -0.385 1.369 -0.691 1.00 0.00 N ATOM 371 CA GLN A 27 0.094 0.866 0.591 1.00 0.00 C ATOM 372 C GLN A 27 0.773 -0.503 0.465 1.00 0.00 C ATOM 373 O GLN A 27 1.749 -0.780 1.158 1.00 0.00 O ATOM 374 CB GLN A 27 -1.103 0.766 1.553 1.00 0.00 C ATOM 375 CG GLN A 27 -0.707 0.410 2.993 1.00 0.00 C ATOM 376 CD GLN A 27 0.299 1.389 3.596 1.00 0.00 C ATOM 377 OE1 GLN A 27 -0.089 2.380 4.210 1.00 0.00 O ATOM 378 NE2 GLN A 27 1.594 1.110 3.434 1.00 0.00 N ATOM 0 H GLN A 27 -1.391 1.263 -0.819 1.00 0.00 H new ATOM 0 HA GLN A 27 0.844 1.559 0.971 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.636 1.717 1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.797 0.013 1.179 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.602 0.388 3.615 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.283 -0.594 3.009 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.875 0.277 2.917 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.302 1.730 3.827 1.00 0.00 H new ATOM 387 N VAL A 28 0.232 -1.369 -0.393 1.00 0.00 N ATOM 388 CA VAL A 28 0.695 -2.730 -0.627 1.00 0.00 C ATOM 389 C VAL A 28 2.024 -2.656 -1.371 1.00 0.00 C ATOM 390 O VAL A 28 3.010 -3.273 -0.975 1.00 0.00 O ATOM 391 CB VAL A 28 -0.377 -3.490 -1.429 1.00 0.00 C ATOM 392 CG1 VAL A 28 0.128 -4.847 -1.937 1.00 0.00 C ATOM 393 CG2 VAL A 28 -1.642 -3.718 -0.588 1.00 0.00 C ATOM 0 H VAL A 28 -0.576 -1.127 -0.967 1.00 0.00 H new ATOM 0 HA VAL A 28 0.852 -3.269 0.307 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.612 -2.862 -2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.665 -5.344 -2.496 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.990 -4.694 -2.587 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.418 -5.468 -1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.381 -4.257 -1.181 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.390 -4.303 0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.054 -2.756 -0.282 1.00 0.00 H new ATOM 403 N THR A 29 2.047 -1.862 -2.442 1.00 0.00 N ATOM 404 CA THR A 29 3.258 -1.590 -3.205 1.00 0.00 C ATOM 405 C THR A 29 4.296 -0.873 -2.347 1.00 0.00 C ATOM 406 O THR A 29 5.487 -1.106 -2.518 1.00 0.00 O ATOM 407 CB THR A 29 2.908 -0.882 -4.509 1.00 0.00 C ATOM 408 OG1 THR A 29 3.727 -1.337 -5.567 1.00 0.00 O ATOM 409 CG2 THR A 29 2.984 0.627 -4.431 1.00 0.00 C ATOM 0 H THR A 29 1.219 -1.388 -2.804 1.00 0.00 H new ATOM 0 HA THR A 29 3.735 -2.527 -3.494 1.00 0.00 H new ATOM 0 HB THR A 29 1.866 -1.138 -4.701 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.483 -0.870 -6.393 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.721 1.055 -5.398 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.288 0.988 -3.673 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.998 0.927 -4.165 1.00 0.00 H new ATOM 417 N ASN A 30 3.845 -0.025 -1.415 1.00 0.00 N ATOM 418 CA ASN A 30 4.733 0.626 -0.454 1.00 0.00 C ATOM 419 C ASN A 30 5.320 -0.424 0.487 1.00 0.00 C ATOM 420 O ASN A 30 6.496 -0.370 0.830 1.00 0.00 O ATOM 421 CB ASN A 30 4.015 1.689 0.377 1.00 0.00 C ATOM 422 CG ASN A 30 4.963 2.379 1.356 1.00 0.00 C ATOM 423 OD1 ASN A 30 5.658 3.322 0.988 1.00 0.00 O ATOM 424 ND2 ASN A 30 4.998 1.911 2.606 1.00 0.00 N ATOM 0 H ASN A 30 2.862 0.225 -1.309 1.00 0.00 H new ATOM 0 HA ASN A 30 5.519 1.122 -1.024 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.574 2.432 -0.287 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.196 1.227 0.928 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.618 2.339 3.294 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.405 1.125 2.873 1.00 0.00 H new ATOM 431 N SER A 31 4.499 -1.390 0.905 1.00 0.00 N ATOM 432 CA SER A 31 4.947 -2.478 1.764 1.00 0.00 C ATOM 433 C SER A 31 6.044 -3.261 1.044 1.00 0.00 C ATOM 434 O SER A 31 7.001 -3.706 1.674 1.00 0.00 O ATOM 435 CB SER A 31 3.773 -3.368 2.190 1.00 0.00 C ATOM 436 OG SER A 31 4.193 -4.267 3.193 1.00 0.00 O ATOM 0 H SER A 31 3.511 -1.436 0.657 1.00 0.00 H new ATOM 0 HA SER A 31 5.365 -2.071 2.685 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.954 -2.752 2.561 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.393 -3.920 1.330 1.00 0.00 H new ATOM 0 HG SER A 31 3.439 -4.832 3.463 1.00 0.00 H new ATOM 442 N ALA A 32 5.930 -3.386 -0.286 1.00 0.00 N ATOM 443 CA ALA A 32 6.979 -4.009 -1.076 1.00 0.00 C ATOM 444 C ALA A 32 8.134 -3.037 -1.351 1.00 0.00 C ATOM 445 O ALA A 32 9.265 -3.469 -1.545 1.00 0.00 O ATOM 446 CB ALA A 32 6.452 -4.608 -2.376 1.00 0.00 C ATOM 0 H ALA A 32 5.126 -3.064 -0.825 1.00 0.00 H new ATOM 0 HA ALA A 32 7.366 -4.832 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.276 -5.061 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.705 -5.369 -2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.998 -3.823 -2.981 1.00 0.00 H new ATOM 452 N THR A 33 7.894 -1.721 -1.371 1.00 0.00 N ATOM 453 CA THR A 33 8.986 -0.763 -1.507 1.00 0.00 C ATOM 454 C THR A 33 9.903 -0.931 -0.302 1.00 0.00 C ATOM 455 O THR A 33 11.119 -0.844 -0.437 1.00 0.00 O ATOM 456 CB THR A 33 8.471 0.682 -1.671 1.00 0.00 C ATOM 457 OG1 THR A 33 9.119 1.279 -2.775 1.00 0.00 O ATOM 458 CG2 THR A 33 8.664 1.607 -0.456 1.00 0.00 C ATOM 0 H THR A 33 6.966 -1.304 -1.296 1.00 0.00 H new ATOM 0 HA THR A 33 9.549 -0.962 -2.419 1.00 0.00 H new ATOM 0 HB THR A 33 7.394 0.580 -1.805 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.796 2.197 -2.887 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.266 2.596 -0.684 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.137 1.193 0.404 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.726 1.688 -0.226 1.00 0.00 H new ATOM 466 N ILE A 34 9.306 -1.234 0.858 1.00 0.00 N ATOM 467 CA ILE A 34 10.029 -1.532 2.066 1.00 0.00 C ATOM 468 C ILE A 34 10.801 -2.837 1.910 1.00 0.00 C ATOM 469 O ILE A 34 11.907 -2.896 2.420 1.00 0.00 O ATOM 470 CB ILE A 34 9.101 -1.501 3.290 1.00 0.00 C ATOM 471 CG1 ILE A 34 8.759 -0.027 3.570 1.00 0.00 C ATOM 472 CG2 ILE A 34 9.792 -2.150 4.496 1.00 0.00 C ATOM 473 CD1 ILE A 34 7.959 0.155 4.854 1.00 0.00 C ATOM 0 H ILE A 34 8.293 -1.275 0.968 1.00 0.00 H new ATOM 0 HA ILE A 34 10.771 -0.754 2.245 1.00 0.00 H new ATOM 0 HB ILE A 34 8.188 -2.066 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.681 0.550 3.636 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.190 0.376 2.732 1.00 0.00 H new ATOM 0 HG21 ILE A 34 9.124 -2.122 5.357 1.00 0.00 H new ATOM 0 HG22 ILE A 34 10.037 -3.186 4.261 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.707 -1.604 4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.745 1.213 5.003 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.022 -0.398 4.780 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.536 -0.221 5.699 1.00 0.00 H new ATOM 485 N MET A 35 10.271 -3.860 1.225 1.00 0.00 N ATOM 486 CA MET A 35 10.998 -5.128 1.072 1.00 0.00 C ATOM 487 C MET A 35 12.156 -5.000 0.077 1.00 0.00 C ATOM 488 O MET A 35 13.163 -5.686 0.233 1.00 0.00 O ATOM 489 CB MET A 35 10.061 -6.323 0.844 1.00 0.00 C ATOM 490 CG MET A 35 9.640 -6.491 -0.599 1.00 0.00 C ATOM 491 SD MET A 35 8.657 -7.954 -1.033 1.00 0.00 S ATOM 492 CE MET A 35 7.403 -7.953 0.276 1.00 0.00 C ATOM 0 H MET A 35 9.356 -3.836 0.775 1.00 0.00 H new ATOM 0 HA MET A 35 11.477 -5.359 2.024 1.00 0.00 H new ATOM 0 HB2 MET A 35 10.558 -7.234 1.178 1.00 0.00 H new ATOM 0 HB3 MET A 35 9.172 -6.201 1.462 1.00 0.00 H new ATOM 0 HG2 MET A 35 9.069 -5.608 -0.886 1.00 0.00 H new ATOM 0 HG3 MET A 35 10.542 -6.500 -1.211 1.00 0.00 H new ATOM 0 HE1 MET A 35 6.678 -8.744 0.086 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.883 -8.124 1.240 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.893 -6.990 0.291 1.00 0.00 H new ATOM 502 N MET A 36 12.041 -4.109 -0.917 1.00 0.00 N ATOM 503 CA MET A 36 13.124 -3.818 -1.847 1.00 0.00 C ATOM 504 C MET A 36 14.229 -3.106 -1.074 1.00 0.00 C ATOM 505 O MET A 36 15.374 -3.550 -1.041 1.00 0.00 O ATOM 506 CB MET A 36 12.598 -2.933 -2.981 1.00 0.00 C ATOM 507 CG MET A 36 11.628 -3.691 -3.889 1.00 0.00 C ATOM 508 SD MET A 36 12.351 -4.972 -4.953 1.00 0.00 S ATOM 509 CE MET A 36 13.402 -3.966 -6.034 1.00 0.00 C ATOM 0 H MET A 36 11.191 -3.573 -1.093 1.00 0.00 H new ATOM 0 HA MET A 36 13.517 -4.735 -2.286 1.00 0.00 H new ATOM 0 HB2 MET A 36 12.096 -2.062 -2.560 1.00 0.00 H new ATOM 0 HB3 MET A 36 13.436 -2.563 -3.572 1.00 0.00 H new ATOM 0 HG2 MET A 36 10.867 -4.157 -3.263 1.00 0.00 H new ATOM 0 HG3 MET A 36 11.118 -2.967 -4.524 1.00 0.00 H new ATOM 0 HE1 MET A 36 13.717 -4.561 -6.891 1.00 0.00 H new ATOM 0 HE2 MET A 36 12.842 -3.098 -6.381 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.280 -3.633 -5.481 1.00 0.00 H new ATOM 519 N GLN A 37 13.835 -2.008 -0.425 1.00 0.00 N ATOM 520 CA GLN A 37 14.614 -1.186 0.471 1.00 0.00 C ATOM 521 C GLN A 37 15.366 -2.064 1.480 1.00 0.00 C ATOM 522 O GLN A 37 16.548 -1.837 1.730 1.00 0.00 O ATOM 523 CB GLN A 37 13.588 -0.255 1.122 1.00 0.00 C ATOM 524 CG GLN A 37 14.122 0.608 2.241 1.00 0.00 C ATOM 525 CD GLN A 37 12.999 1.128 3.133 1.00 0.00 C ATOM 526 OE1 GLN A 37 12.864 0.688 4.274 1.00 0.00 O ATOM 527 NE2 GLN A 37 12.189 2.053 2.618 1.00 0.00 N ATOM 0 H GLN A 37 12.885 -1.652 -0.529 1.00 0.00 H new ATOM 0 HA GLN A 37 15.392 -0.609 -0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.170 0.394 0.352 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.768 -0.859 1.510 1.00 0.00 H new ATOM 0 HG2 GLN A 37 14.827 0.032 2.841 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.673 1.449 1.821 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.338 2.389 1.667 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.420 2.425 3.175 1.00 0.00 H new