USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 131 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 22 ASN : amide:sc= -1.79! C(o=-2.7!,f=-15!) USER MOD Set 1.2: A 25 THR OG1 : rot -41:sc= -0.865 USER MOD Single : A 18 THR OG1 : rot 29:sc= 0.527 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 169:sc= -1.36 USER MOD Single : A 21 TYR OH : rot 0:sc= -2.51! USER MOD Single : A 23 ASN :FLIP amide:sc= 0.0913 F(o=-0.99,f=0.091) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 247 N THR A 18 1.099 -3.412 9.696 1.00 0.00 N ATOM 248 CA THR A 18 0.817 -4.281 8.562 1.00 0.00 C ATOM 249 C THR A 18 0.644 -3.459 7.292 1.00 0.00 C ATOM 250 O THR A 18 -0.390 -2.823 7.088 1.00 0.00 O ATOM 251 CB THR A 18 -0.447 -5.094 8.828 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.512 -5.455 10.198 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.482 -6.344 7.954 1.00 0.00 C ATOM 0 HA THR A 18 1.659 -4.960 8.428 1.00 0.00 H new ATOM 0 HB THR A 18 -1.311 -4.478 8.579 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.047 -4.781 10.736 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.392 -6.907 8.161 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.466 -6.054 6.903 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.387 -6.965 8.172 1.00 0.00 H new ATOM 261 N TYR A 19 1.656 -3.492 6.430 1.00 0.00 N ATOM 262 CA TYR A 19 1.603 -2.763 5.168 1.00 0.00 C ATOM 263 C TYR A 19 1.340 -3.735 4.035 1.00 0.00 C ATOM 264 O TYR A 19 1.202 -4.938 4.264 1.00 0.00 O ATOM 265 CB TYR A 19 2.893 -1.980 4.919 1.00 0.00 C ATOM 266 CG TYR A 19 4.140 -2.827 4.935 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.658 -3.281 6.135 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.776 -3.143 3.749 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.807 -4.051 6.148 1.00 0.00 C ATOM 270 CE2 TYR A 19 5.926 -3.914 3.760 1.00 0.00 C ATOM 271 CZ TYR A 19 6.437 -4.364 4.960 1.00 0.00 C ATOM 272 OH TYR A 19 7.580 -5.129 4.973 1.00 0.00 O ATOM 0 H TYR A 19 2.519 -4.014 6.582 1.00 0.00 H new ATOM 0 HA TYR A 19 0.790 -2.039 5.220 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.820 -1.478 3.954 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.985 -1.202 5.677 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.164 -3.034 7.063 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.375 -2.788 2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.210 -4.406 7.085 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.421 -4.162 2.833 1.00 0.00 H new ATOM 0 HH TYR A 19 7.897 -5.259 4.055 1.00 0.00 H new ATOM 282 N TYR A 20 1.251 -3.225 2.816 1.00 0.00 N ATOM 283 CA TYR A 20 0.979 -4.085 1.669 1.00 0.00 C ATOM 284 C TYR A 20 2.024 -3.898 0.579 1.00 0.00 C ATOM 285 O TYR A 20 2.744 -2.901 0.560 1.00 0.00 O ATOM 286 CB TYR A 20 -0.418 -3.800 1.138 1.00 0.00 C ATOM 287 CG TYR A 20 -1.451 -3.851 2.231 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.852 -5.072 2.745 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.984 -2.682 2.736 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.787 -5.122 3.763 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.922 -2.729 3.752 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.320 -3.950 4.262 1.00 0.00 C ATOM 293 OH TYR A 20 -4.249 -3.998 5.275 1.00 0.00 O ATOM 0 H TYR A 20 1.361 -2.235 2.595 1.00 0.00 H new ATOM 0 HA TYR A 20 1.031 -5.125 1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.435 -2.817 0.667 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.669 -4.527 0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.434 -5.987 2.351 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.668 -1.729 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.099 -6.074 4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.342 -1.815 4.145 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.392 -3.096 5.631 1.00 0.00 H new ATOM 303 N TYR A 21 2.111 -4.875 -0.323 1.00 0.00 N ATOM 304 CA TYR A 21 3.081 -4.826 -1.409 1.00 0.00 C ATOM 305 C TYR A 21 2.476 -5.366 -2.695 1.00 0.00 C ATOM 306 O TYR A 21 2.202 -6.561 -2.808 1.00 0.00 O ATOM 307 CB TYR A 21 4.324 -5.645 -1.024 1.00 0.00 C ATOM 308 CG TYR A 21 5.229 -5.994 -2.194 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.934 -7.085 -2.999 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.351 -5.228 -2.460 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.760 -7.408 -4.061 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.175 -5.554 -3.525 1.00 0.00 C ATOM 313 CZ TYR A 21 6.876 -6.641 -4.319 1.00 0.00 C ATOM 314 OH TYR A 21 7.698 -6.963 -5.375 1.00 0.00 O ATOM 0 H TYR A 21 1.521 -5.707 -0.321 1.00 0.00 H new ATOM 0 HA TYR A 21 3.368 -3.788 -1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.901 -5.084 -0.288 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.002 -6.567 -0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.058 -7.683 -2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.584 -4.377 -1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.531 -8.259 -4.686 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.051 -4.957 -3.733 1.00 0.00 H new ATOM 0 HH TYR A 21 7.348 -7.756 -5.832 1.00 0.00 H new ATOM 324 N ASN A 22 2.307 -4.493 -3.677 1.00 0.00 N ATOM 325 CA ASN A 22 1.784 -4.911 -4.964 1.00 0.00 C ATOM 326 C ASN A 22 2.884 -5.678 -5.676 1.00 0.00 C ATOM 327 O ASN A 22 3.982 -5.160 -5.849 1.00 0.00 O ATOM 328 CB ASN A 22 1.353 -3.704 -5.791 1.00 0.00 C ATOM 329 CG ASN A 22 0.698 -4.165 -7.085 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.379 -4.557 -8.031 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.629 -4.121 -7.127 1.00 0.00 N ATOM 0 H ASN A 22 2.523 -3.499 -3.606 1.00 0.00 H new ATOM 0 HA ASN A 22 0.905 -5.540 -4.828 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.656 -3.092 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.217 -3.079 -6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.123 -4.420 -7.968 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.154 -3.788 -6.318 1.00 0.00 H new ATOM 338 N ASN A 23 2.604 -6.920 -6.045 1.00 0.00 N ATOM 339 CA ASN A 23 3.598 -7.766 -6.700 1.00 0.00 C ATOM 340 C ASN A 23 3.736 -7.409 -8.167 1.00 0.00 C ATOM 341 O ASN A 23 4.810 -7.018 -8.624 1.00 0.00 O ATOM 342 CB ASN A 23 3.228 -9.246 -6.587 1.00 0.00 C ATOM 343 CG ASN A 23 2.454 -9.534 -5.307 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.139 -9.387 -5.378 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 3.034 -9.880 -4.279 1.00 0.00 N flip ATOM 0 H ASN A 23 1.698 -7.366 -5.903 1.00 0.00 H new ATOM 0 HA ASN A 23 4.547 -7.592 -6.192 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.629 -9.539 -7.449 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.134 -9.851 -6.609 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.049 -9.979 -4.275 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.500 -10.068 -3.431 1.00 0.00 H new ATOM 352 N ARG A 24 2.645 -7.564 -8.909 1.00 0.00 N ATOM 353 CA ARG A 24 2.633 -7.277 -10.340 1.00 0.00 C ATOM 354 C ARG A 24 3.400 -5.992 -10.651 1.00 0.00 C ATOM 355 O ARG A 24 3.972 -5.844 -11.731 1.00 0.00 O ATOM 356 CB ARG A 24 1.197 -7.153 -10.838 1.00 0.00 C ATOM 357 CG ARG A 24 0.770 -8.394 -11.615 1.00 0.00 C ATOM 358 CD ARG A 24 0.587 -9.592 -10.689 1.00 0.00 C ATOM 359 NE ARG A 24 1.556 -10.635 -11.011 1.00 0.00 N ATOM 360 CZ ARG A 24 2.182 -11.324 -10.063 1.00 0.00 C ATOM 361 NH1 ARG A 24 1.641 -11.442 -8.859 1.00 0.00 N ATOM 362 NH2 ARG A 24 3.352 -11.895 -10.318 1.00 0.00 N ATOM 0 H ARG A 24 1.751 -7.889 -8.540 1.00 0.00 H new ATOM 0 HA ARG A 24 3.125 -8.103 -10.853 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.528 -7.004 -9.991 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.106 -6.273 -11.475 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.163 -8.193 -12.142 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.519 -8.628 -12.372 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.709 -9.280 -9.652 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.425 -9.984 -10.787 1.00 0.00 H new ATOM 0 HE ARG A 24 1.758 -10.840 -11.990 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.742 -11.003 -8.659 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.123 -11.971 -8.133 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.772 -11.805 -11.243 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.831 -12.424 -9.589 1.00 0.00 H new ATOM 376 N THR A 25 3.396 -5.066 -9.700 1.00 0.00 N ATOM 377 CA THR A 25 4.076 -3.791 -9.864 1.00 0.00 C ATOM 378 C THR A 25 5.258 -3.666 -8.911 1.00 0.00 C ATOM 379 O THR A 25 6.144 -2.836 -9.116 1.00 0.00 O ATOM 380 CB THR A 25 3.085 -2.666 -9.605 1.00 0.00 C ATOM 381 OG1 THR A 25 2.830 -2.558 -8.212 1.00 0.00 O ATOM 382 CG2 THR A 25 1.776 -2.912 -10.357 1.00 0.00 C ATOM 0 H THR A 25 2.925 -5.177 -8.802 1.00 0.00 H new ATOM 0 HA THR A 25 4.460 -3.729 -10.882 1.00 0.00 H new ATOM 0 HB THR A 25 3.519 -1.734 -9.966 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.749 -3.454 -7.824 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.082 -2.095 -10.157 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.976 -2.965 -11.427 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.336 -3.852 -10.023 1.00 0.00 H new ATOM 390 N LEU A 26 5.263 -4.480 -7.866 1.00 0.00 N ATOM 391 CA LEU A 26 6.330 -4.448 -6.874 1.00 0.00 C ATOM 392 C LEU A 26 6.330 -3.105 -6.165 1.00 0.00 C ATOM 393 O LEU A 26 7.382 -2.527 -5.893 1.00 0.00 O ATOM 394 CB LEU A 26 7.677 -4.700 -7.543 1.00 0.00 C ATOM 395 CG LEU A 26 7.703 -6.083 -8.178 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.446 -5.987 -9.673 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.034 -6.781 -7.901 1.00 0.00 C ATOM 0 H LEU A 26 4.538 -5.173 -7.682 1.00 0.00 H new ATOM 0 HA LEU A 26 6.160 -5.234 -6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.861 -3.940 -8.303 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.477 -4.615 -6.808 1.00 0.00 H new ATOM 0 HG LEU A 26 6.908 -6.681 -7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.468 -6.985 -10.111 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.469 -5.536 -9.846 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.217 -5.371 -10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.031 -7.768 -8.364 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.849 -6.188 -8.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.173 -6.886 -6.825 1.00 0.00 H new ATOM 409 N GLU A 27 5.131 -2.611 -5.877 1.00 0.00 N ATOM 410 CA GLU A 27 4.969 -1.325 -5.204 1.00 0.00 C ATOM 411 C GLU A 27 4.429 -1.516 -3.791 1.00 0.00 C ATOM 412 O GLU A 27 3.340 -2.057 -3.601 1.00 0.00 O ATOM 413 CB GLU A 27 4.020 -0.440 -6.007 1.00 0.00 C ATOM 414 CG GLU A 27 3.911 0.956 -5.399 1.00 0.00 C ATOM 415 CD GLU A 27 3.294 1.919 -6.405 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.749 1.938 -7.569 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.358 2.656 -6.028 1.00 0.00 O ATOM 0 H GLU A 27 4.254 -3.082 -6.099 1.00 0.00 H new ATOM 0 HA GLU A 27 5.945 -0.845 -5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.374 -0.364 -7.035 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.033 -0.901 -6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.301 0.921 -4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.898 1.310 -5.103 1.00 0.00 H new ATOM 424 N SER A 28 5.194 -1.057 -2.803 1.00 0.00 N ATOM 425 CA SER A 28 4.788 -1.163 -1.403 1.00 0.00 C ATOM 426 C SER A 28 4.035 0.094 -0.990 1.00 0.00 C ATOM 427 O SER A 28 4.259 1.169 -1.546 1.00 0.00 O ATOM 428 CB SER A 28 6.015 -1.352 -0.516 1.00 0.00 C ATOM 429 OG SER A 28 6.172 -2.719 -0.169 1.00 0.00 O ATOM 0 H SER A 28 6.099 -0.608 -2.946 1.00 0.00 H new ATOM 0 HA SER A 28 4.133 -2.026 -1.286 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.905 -0.998 -1.036 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.914 -0.751 0.388 1.00 0.00 H new ATOM 0 HG SER A 28 6.964 -2.824 0.398 1.00 0.00 H new ATOM 435 N THR A 29 3.137 -0.039 -0.018 1.00 0.00 N ATOM 436 CA THR A 29 2.358 1.103 0.447 1.00 0.00 C ATOM 437 C THR A 29 1.872 0.898 1.877 1.00 0.00 C ATOM 438 O THR A 29 1.676 -0.234 2.330 1.00 0.00 O ATOM 439 CB THR A 29 1.163 1.333 -0.477 1.00 0.00 C ATOM 440 OG1 THR A 29 0.542 2.569 -0.164 1.00 0.00 O ATOM 441 CG2 THR A 29 0.150 0.196 -0.363 1.00 0.00 C ATOM 0 H THR A 29 2.932 -0.917 0.459 1.00 0.00 H new ATOM 0 HA THR A 29 3.006 1.979 0.430 1.00 0.00 H new ATOM 0 HB THR A 29 1.527 1.360 -1.504 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.222 2.712 -0.761 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.689 0.388 -1.032 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.626 -0.745 -0.639 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.212 0.132 0.663 1.00 0.00 H new ATOM 449 N TRP A 30 1.676 2.012 2.574 1.00 0.00 N ATOM 450 CA TRP A 30 1.204 2.004 3.949 1.00 0.00 C ATOM 451 C TRP A 30 -0.305 2.187 3.977 1.00 0.00 C ATOM 452 O TRP A 30 -0.992 1.684 4.867 1.00 0.00 O ATOM 453 CB TRP A 30 1.867 3.144 4.708 1.00 0.00 C ATOM 454 CG TRP A 30 3.322 2.898 4.956 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.380 3.554 4.386 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.885 1.912 5.841 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.540 3.023 4.877 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.277 2.024 5.762 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.342 0.948 6.690 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.121 1.210 6.499 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.180 0.130 7.429 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.557 0.259 7.334 1.00 0.00 C ATOM 0 H TRP A 30 1.841 2.946 2.199 1.00 0.00 H new ATOM 0 HA TRP A 30 1.457 1.052 4.415 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.749 4.069 4.143 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.358 3.286 5.661 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.310 4.358 3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.476 3.334 4.615 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.270 0.840 6.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.193 1.314 6.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.757 -0.616 8.086 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.196 -0.388 7.916 1.00 0.00 H new ATOM 473 N GLU A 31 -0.811 2.923 2.993 1.00 0.00 N ATOM 474 CA GLU A 31 -2.239 3.198 2.882 1.00 0.00 C ATOM 475 C GLU A 31 -2.924 2.102 2.073 1.00 0.00 C ATOM 476 O GLU A 31 -2.727 1.986 0.865 1.00 0.00 O ATOM 477 CB GLU A 31 -2.445 4.567 2.212 1.00 0.00 C ATOM 478 CG GLU A 31 -3.914 4.823 1.873 1.00 0.00 C ATOM 479 CD GLU A 31 -4.081 6.213 1.275 1.00 0.00 C ATOM 480 OE1 GLU A 31 -3.993 7.202 2.032 1.00 0.00 O ATOM 481 OE2 GLU A 31 -4.298 6.311 0.048 1.00 0.00 O ATOM 0 H GLU A 31 -0.247 3.343 2.254 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.682 3.217 3.878 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.083 5.353 2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.848 4.618 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.269 4.071 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.524 4.730 2.772 1.00 0.00 H new ATOM 488 N LYS A 32 -3.738 1.305 2.757 1.00 0.00 N ATOM 489 CA LYS A 32 -4.472 0.212 2.118 1.00 0.00 C ATOM 490 C LYS A 32 -5.259 0.731 0.919 1.00 0.00 C ATOM 491 O LYS A 32 -5.866 1.800 0.984 1.00 0.00 O ATOM 492 CB LYS A 32 -5.430 -0.413 3.132 1.00 0.00 C ATOM 493 CG LYS A 32 -6.088 -1.676 2.582 1.00 0.00 C ATOM 494 CD LYS A 32 -7.394 -1.979 3.313 1.00 0.00 C ATOM 495 CE LYS A 32 -7.155 -2.869 4.528 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.369 -2.119 5.799 1.00 0.00 N ATOM 0 H LYS A 32 -3.908 1.394 3.759 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.762 -0.539 1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.887 -0.654 4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.199 0.311 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.284 -1.553 1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.406 -2.520 2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.861 -1.046 3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.089 -2.469 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.827 -3.726 4.491 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.138 -3.260 4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.199 -2.751 6.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.710 -1.315 5.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.347 -1.767 5.834 1.00 0.00 H new ATOM 510 N PRO A 33 -5.268 -0.023 -0.197 1.00 0.00 N ATOM 511 CA PRO A 33 -5.996 0.363 -1.406 1.00 0.00 C ATOM 512 C PRO A 33 -7.462 -0.045 -1.327 1.00 0.00 C ATOM 513 O PRO A 33 -7.809 -0.995 -0.625 1.00 0.00 O ATOM 514 CB PRO A 33 -5.265 -0.374 -2.521 1.00 0.00 C ATOM 515 CG PRO A 33 -4.594 -1.547 -1.870 1.00 0.00 C ATOM 516 CD PRO A 33 -4.582 -1.312 -0.373 1.00 0.00 C ATOM 0 HA PRO A 33 -6.012 1.442 -1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.961 -0.702 -3.294 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.534 0.275 -3.004 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.126 -2.469 -2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.577 -1.660 -2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.098 -2.112 0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.564 -1.276 0.015 1.00 0.00 H new