USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=9 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= -0.753 K(o=-1.3,f=-7.7!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.52 USER MOD Single : A 18 THR OG1 : rot 35:sc= 0.276 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 158:sc= -0.521 USER MOD Single : A 21 TYR OH : rot -70:sc= -3.01! USER MOD Single : A 23 ASN :FLIP amide:sc= 0.0762 F(o=-0.96,f=0.076) USER MOD Single : A 28 SER OG : rot 130:sc= -0.251 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0133) USER MOD ----------------------------------------------------------------- ATOM 247 N THR A 18 1.170 -3.262 9.594 1.00 0.00 N ATOM 248 CA THR A 18 0.932 -4.142 8.459 1.00 0.00 C ATOM 249 C THR A 18 0.759 -3.322 7.189 1.00 0.00 C ATOM 250 O THR A 18 -0.241 -2.625 7.019 1.00 0.00 O ATOM 251 CB THR A 18 -0.314 -4.989 8.706 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.248 -5.587 9.991 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.458 -6.066 7.635 1.00 0.00 C ATOM 0 HA THR A 18 1.791 -4.802 8.339 1.00 0.00 H new ATOM 0 HB THR A 18 -1.187 -4.338 8.658 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.192 -4.973 10.615 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.352 -6.657 7.831 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.542 -5.596 6.655 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.417 -6.716 7.652 1.00 0.00 H new ATOM 261 N TYR A 19 1.735 -3.415 6.293 1.00 0.00 N ATOM 262 CA TYR A 19 1.682 -2.688 5.030 1.00 0.00 C ATOM 263 C TYR A 19 1.427 -3.658 3.892 1.00 0.00 C ATOM 264 O TYR A 19 1.237 -4.852 4.122 1.00 0.00 O ATOM 265 CB TYR A 19 2.972 -1.900 4.790 1.00 0.00 C ATOM 266 CG TYR A 19 4.224 -2.739 4.821 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.708 -3.221 6.023 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.898 -3.016 3.646 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.863 -3.982 6.051 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.054 -3.777 3.673 1.00 0.00 C ATOM 271 CZ TYR A 19 6.532 -4.257 4.875 1.00 0.00 C ATOM 272 OH TYR A 19 7.682 -5.013 4.902 1.00 0.00 O ATOM 0 H TYR A 19 2.571 -3.986 6.417 1.00 0.00 H new ATOM 0 HA TYR A 19 0.863 -1.970 5.077 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.906 -1.402 3.823 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.053 -1.119 5.546 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.184 -3.003 6.942 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.522 -2.638 2.706 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.240 -4.360 6.990 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.580 -3.994 2.755 1.00 0.00 H new ATOM 0 HH TYR A 19 8.028 -5.115 3.991 1.00 0.00 H new ATOM 282 N TYR A 20 1.397 -3.154 2.665 1.00 0.00 N ATOM 283 CA TYR A 20 1.132 -4.015 1.520 1.00 0.00 C ATOM 284 C TYR A 20 2.150 -3.800 0.405 1.00 0.00 C ATOM 285 O TYR A 20 2.777 -2.745 0.318 1.00 0.00 O ATOM 286 CB TYR A 20 -0.278 -3.756 1.011 1.00 0.00 C ATOM 287 CG TYR A 20 -1.291 -3.767 2.122 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.613 -4.957 2.747 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.891 -2.590 2.528 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.538 -4.971 3.777 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.817 -2.604 3.557 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.136 -3.794 4.177 1.00 0.00 C ATOM 293 OH TYR A 20 -4.056 -3.807 5.201 1.00 0.00 O ATOM 0 H TYR A 20 1.550 -2.171 2.439 1.00 0.00 H new ATOM 0 HA TYR A 20 1.221 -5.053 1.842 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.308 -2.792 0.503 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.542 -4.514 0.273 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.143 -5.877 2.432 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.637 -1.659 2.042 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.791 -5.900 4.266 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.288 -1.685 3.873 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.119 -2.912 5.595 1.00 0.00 H new ATOM 303 N TYR A 21 2.306 -4.812 -0.451 1.00 0.00 N ATOM 304 CA TYR A 21 3.245 -4.737 -1.564 1.00 0.00 C ATOM 305 C TYR A 21 2.616 -5.313 -2.824 1.00 0.00 C ATOM 306 O TYR A 21 2.417 -6.522 -2.931 1.00 0.00 O ATOM 307 CB TYR A 21 4.533 -5.506 -1.223 1.00 0.00 C ATOM 308 CG TYR A 21 5.409 -5.808 -2.428 1.00 0.00 C ATOM 309 CD1 TYR A 21 5.140 -6.913 -3.225 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.477 -4.983 -2.742 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.935 -7.189 -4.325 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.272 -5.263 -3.843 1.00 0.00 C ATOM 313 CZ TYR A 21 6.997 -6.364 -4.628 1.00 0.00 C ATOM 314 OH TYR A 21 7.786 -6.639 -5.721 1.00 0.00 O ATOM 0 H TYR A 21 1.793 -5.691 -0.392 1.00 0.00 H new ATOM 0 HA TYR A 21 3.493 -3.690 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.110 -4.926 -0.503 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.266 -6.444 -0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.308 -7.559 -2.986 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.691 -4.120 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.723 -8.048 -4.944 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.105 -4.620 -4.086 1.00 0.00 H new ATOM 0 HH TYR A 21 8.317 -7.444 -5.547 1.00 0.00 H new ATOM 324 N ASN A 22 2.339 -4.452 -3.794 1.00 0.00 N ATOM 325 CA ASN A 22 1.782 -4.911 -5.053 1.00 0.00 C ATOM 326 C ASN A 22 2.889 -5.612 -5.814 1.00 0.00 C ATOM 327 O ASN A 22 3.944 -5.028 -6.048 1.00 0.00 O ATOM 328 CB ASN A 22 1.237 -3.739 -5.865 1.00 0.00 C ATOM 329 CG ASN A 22 0.460 -4.257 -7.067 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.039 -4.819 -7.996 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.854 -4.070 -7.050 1.00 0.00 N ATOM 0 H ASN A 22 2.489 -3.445 -3.733 1.00 0.00 H new ATOM 0 HA ASN A 22 0.951 -5.593 -4.870 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.590 -3.123 -5.241 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.058 -3.103 -6.198 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.426 -4.398 -7.828 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.292 -3.599 -6.258 1.00 0.00 H new ATOM 338 N ASN A 23 2.664 -6.872 -6.162 1.00 0.00 N ATOM 339 CA ASN A 23 3.669 -7.665 -6.864 1.00 0.00 C ATOM 340 C ASN A 23 3.709 -7.304 -8.337 1.00 0.00 C ATOM 341 O ASN A 23 4.737 -6.870 -8.855 1.00 0.00 O ATOM 342 CB ASN A 23 3.383 -9.162 -6.734 1.00 0.00 C ATOM 343 CG ASN A 23 2.696 -9.489 -5.417 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.371 -9.415 -5.417 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 3.348 -9.805 -4.422 1.00 0.00 N flip ATOM 0 H ASN A 23 1.794 -7.369 -5.970 1.00 0.00 H new ATOM 0 HA ASN A 23 4.632 -7.441 -6.405 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.754 -9.486 -7.563 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.317 -9.719 -6.806 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.366 -9.848 -4.472 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.870 -10.024 -3.548 1.00 0.00 H new ATOM 352 N ARG A 24 2.581 -7.502 -9.011 1.00 0.00 N ATOM 353 CA ARG A 24 2.470 -7.218 -10.440 1.00 0.00 C ATOM 354 C ARG A 24 3.171 -5.909 -10.797 1.00 0.00 C ATOM 355 O ARG A 24 3.676 -5.746 -11.907 1.00 0.00 O ATOM 356 CB ARG A 24 1.000 -7.142 -10.842 1.00 0.00 C ATOM 357 CG ARG A 24 0.544 -8.428 -11.526 1.00 0.00 C ATOM 358 CD ARG A 24 0.102 -9.475 -10.506 1.00 0.00 C ATOM 359 NE ARG A 24 0.836 -10.720 -10.707 1.00 0.00 N ATOM 360 CZ ARG A 24 0.333 -11.894 -10.338 1.00 0.00 C ATOM 361 NH1 ARG A 24 -0.097 -12.074 -9.097 1.00 0.00 N ATOM 362 NH2 ARG A 24 0.258 -12.890 -11.211 1.00 0.00 N ATOM 0 H ARG A 24 1.725 -7.860 -8.588 1.00 0.00 H new ATOM 0 HA ARG A 24 2.956 -8.027 -10.986 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.388 -6.961 -9.958 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.848 -6.297 -11.513 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.280 -8.208 -12.205 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.357 -8.828 -12.131 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.273 -9.103 -9.496 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.968 -9.657 -10.602 1.00 0.00 H new ATOM 0 HE ARG A 24 1.758 -10.689 -11.142 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.042 -11.311 -8.423 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.482 -12.976 -8.817 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.587 -12.756 -12.167 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.128 -13.790 -10.926 1.00 0.00 H new ATOM 376 N THR A 25 3.189 -4.979 -9.849 1.00 0.00 N ATOM 377 CA THR A 25 3.814 -3.682 -10.055 1.00 0.00 C ATOM 378 C THR A 25 5.042 -3.515 -9.168 1.00 0.00 C ATOM 379 O THR A 25 5.896 -2.669 -9.431 1.00 0.00 O ATOM 380 CB THR A 25 2.804 -2.585 -9.746 1.00 0.00 C ATOM 381 OG1 THR A 25 2.668 -2.436 -8.342 1.00 0.00 O ATOM 382 CG2 THR A 25 1.446 -2.901 -10.374 1.00 0.00 C ATOM 0 H THR A 25 2.775 -5.103 -8.925 1.00 0.00 H new ATOM 0 HA THR A 25 4.136 -3.613 -11.094 1.00 0.00 H new ATOM 0 HB THR A 25 3.168 -1.651 -10.174 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.018 -1.728 -8.150 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.742 -2.103 -10.139 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.555 -2.982 -11.455 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.072 -3.844 -9.976 1.00 0.00 H new ATOM 390 N LEU A 26 5.117 -4.313 -8.114 1.00 0.00 N ATOM 391 CA LEU A 26 6.230 -4.247 -7.176 1.00 0.00 C ATOM 392 C LEU A 26 6.229 -2.903 -6.474 1.00 0.00 C ATOM 393 O LEU A 26 7.278 -2.303 -6.242 1.00 0.00 O ATOM 394 CB LEU A 26 7.549 -4.469 -7.907 1.00 0.00 C ATOM 395 CG LEU A 26 7.586 -5.858 -8.527 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.265 -5.788 -10.012 1.00 0.00 C ATOM 397 CD2 LEU A 26 8.944 -6.516 -8.298 1.00 0.00 C ATOM 0 H LEU A 26 4.417 -5.018 -7.885 1.00 0.00 H new ATOM 0 HA LEU A 26 6.116 -5.033 -6.430 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.673 -3.714 -8.683 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.381 -4.352 -7.213 1.00 0.00 H new ATOM 0 HG LEU A 26 6.827 -6.471 -8.041 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.296 -6.791 -10.439 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.270 -5.366 -10.150 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.999 -5.157 -10.514 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.948 -7.508 -8.749 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.725 -5.907 -8.753 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.130 -6.604 -7.228 1.00 0.00 H new ATOM 409 N GLU A 27 5.031 -2.437 -6.141 1.00 0.00 N ATOM 410 CA GLU A 27 4.868 -1.154 -5.464 1.00 0.00 C ATOM 411 C GLU A 27 4.358 -1.358 -4.042 1.00 0.00 C ATOM 412 O GLU A 27 3.292 -1.935 -3.831 1.00 0.00 O ATOM 413 CB GLU A 27 3.893 -0.277 -6.243 1.00 0.00 C ATOM 414 CG GLU A 27 3.750 1.100 -5.599 1.00 0.00 C ATOM 415 CD GLU A 27 2.742 1.940 -6.371 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.071 2.386 -7.490 1.00 0.00 O ATOM 417 OE2 GLU A 27 1.623 2.149 -5.857 1.00 0.00 O ATOM 0 H GLU A 27 4.157 -2.928 -6.329 1.00 0.00 H new ATOM 0 HA GLU A 27 5.839 -0.661 -5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.241 -0.166 -7.270 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.918 -0.763 -6.287 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.428 0.993 -4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.717 1.604 -5.582 1.00 0.00 H new ATOM 424 N SER A 28 5.124 -0.872 -3.069 1.00 0.00 N ATOM 425 CA SER A 28 4.745 -0.992 -1.661 1.00 0.00 C ATOM 426 C SER A 28 3.983 0.249 -1.221 1.00 0.00 C ATOM 427 O SER A 28 4.142 1.323 -1.802 1.00 0.00 O ATOM 428 CB SER A 28 5.993 -1.171 -0.801 1.00 0.00 C ATOM 429 OG SER A 28 6.271 -2.549 -0.610 1.00 0.00 O ATOM 0 H SER A 28 6.010 -0.392 -3.228 1.00 0.00 H new ATOM 0 HA SER A 28 4.102 -1.864 -1.539 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.844 -0.685 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.849 -0.686 0.164 1.00 0.00 H new ATOM 0 HG SER A 28 7.211 -2.726 -0.823 1.00 0.00 H new ATOM 435 N THR A 29 3.150 0.103 -0.194 1.00 0.00 N ATOM 436 CA THR A 29 2.367 1.227 0.307 1.00 0.00 C ATOM 437 C THR A 29 1.920 0.988 1.744 1.00 0.00 C ATOM 438 O THR A 29 1.785 -0.157 2.190 1.00 0.00 O ATOM 439 CB THR A 29 1.148 1.452 -0.583 1.00 0.00 C ATOM 440 OG1 THR A 29 0.481 2.645 -0.201 1.00 0.00 O ATOM 441 CG2 THR A 29 0.189 0.269 -0.500 1.00 0.00 C ATOM 0 H THR A 29 3.001 -0.775 0.303 1.00 0.00 H new ATOM 0 HA THR A 29 2.999 2.115 0.288 1.00 0.00 H new ATOM 0 HB THR A 29 1.489 1.546 -1.614 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.299 2.783 -0.778 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.672 0.453 -1.143 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.699 -0.637 -0.827 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.147 0.144 0.529 1.00 0.00 H new ATOM 449 N TRP A 30 1.692 2.085 2.460 1.00 0.00 N ATOM 450 CA TRP A 30 1.258 2.039 3.849 1.00 0.00 C ATOM 451 C TRP A 30 -0.252 2.194 3.931 1.00 0.00 C ATOM 452 O TRP A 30 -0.897 1.670 4.840 1.00 0.00 O ATOM 453 CB TRP A 30 1.929 3.169 4.612 1.00 0.00 C ATOM 454 CG TRP A 30 3.385 2.915 4.837 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.436 3.551 4.234 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.955 1.936 5.724 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.601 3.014 4.707 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.347 2.030 5.614 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.419 0.994 6.598 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.197 1.217 6.344 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.262 0.175 7.331 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.639 0.285 7.207 1.00 0.00 C ATOM 0 H TRP A 30 1.803 3.030 2.092 1.00 0.00 H new ATOM 0 HA TRP A 30 1.536 1.079 4.285 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.806 4.101 4.060 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.432 3.300 5.573 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.358 4.345 3.506 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.534 3.310 4.420 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.348 0.902 6.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.269 1.306 6.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.843 -0.557 8.006 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.282 -0.360 7.787 1.00 0.00 H new ATOM 473 N GLU A 31 -0.805 2.933 2.978 1.00 0.00 N ATOM 474 CA GLU A 31 -2.240 3.186 2.931 1.00 0.00 C ATOM 475 C GLU A 31 -2.949 2.120 2.100 1.00 0.00 C ATOM 476 O GLU A 31 -2.805 2.068 0.878 1.00 0.00 O ATOM 477 CB GLU A 31 -2.493 4.581 2.334 1.00 0.00 C ATOM 478 CG GLU A 31 -3.978 4.832 2.074 1.00 0.00 C ATOM 479 CD GLU A 31 -4.185 6.241 1.534 1.00 0.00 C ATOM 480 OE1 GLU A 31 -3.670 7.197 2.152 1.00 0.00 O ATOM 481 OE2 GLU A 31 -4.863 6.387 0.494 1.00 0.00 O ATOM 0 H GLU A 31 -0.278 3.370 2.222 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.640 3.147 3.944 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.111 5.341 3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.939 4.682 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.359 4.101 1.360 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.544 4.701 2.996 1.00 0.00 H new ATOM 488 N LYS A 32 -3.732 1.284 2.776 1.00 0.00 N ATOM 489 CA LYS A 32 -4.495 0.223 2.112 1.00 0.00 C ATOM 490 C LYS A 32 -5.300 0.821 0.956 1.00 0.00 C ATOM 491 O LYS A 32 -5.918 1.874 1.107 1.00 0.00 O ATOM 492 CB LYS A 32 -5.425 -0.430 3.135 1.00 0.00 C ATOM 493 CG LYS A 32 -5.976 -1.765 2.638 1.00 0.00 C ATOM 494 CD LYS A 32 -7.326 -2.066 3.279 1.00 0.00 C ATOM 495 CE LYS A 32 -7.165 -2.465 4.743 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.422 -1.310 5.648 1.00 0.00 N ATOM 0 H LYS A 32 -3.857 1.319 3.788 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.821 -0.533 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.884 -0.586 4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.253 0.244 3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.081 -1.739 1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.272 -2.564 2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.969 -1.189 3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.820 -2.869 2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.854 -3.276 4.979 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.157 -2.844 4.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.439 -1.639 6.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.668 -0.603 5.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.339 -0.880 5.411 1.00 0.00 H new ATOM 510 N PRO A 33 -5.288 0.169 -0.224 1.00 0.00 N ATOM 511 CA PRO A 33 -6.004 0.661 -1.409 1.00 0.00 C ATOM 512 C PRO A 33 -7.475 0.258 -1.434 1.00 0.00 C ATOM 513 O PRO A 33 -7.955 -0.297 -2.423 1.00 0.00 O ATOM 514 CB PRO A 33 -5.254 0.033 -2.569 1.00 0.00 C ATOM 515 CG PRO A 33 -4.590 -1.196 -2.020 1.00 0.00 C ATOM 516 CD PRO A 33 -4.587 -1.090 -0.509 1.00 0.00 C ATOM 0 HA PRO A 33 -6.023 1.750 -1.437 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.935 -0.222 -3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.517 0.725 -2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.123 -2.092 -2.338 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.571 -1.280 -2.398 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.095 -1.939 -0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.571 -1.076 -0.115 1.00 0.00 H new