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 :FLIP amide:sc= 0.237 F(o=-2.2,f=-1.1) USER MOD Set 1.2: A 25 THR OG1 : rot -102:sc= -1.32 USER MOD Single : A 18 THR OG1 : rot 33:sc= 0.29 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.282 USER MOD Single : A 21 TYR OH : rot -89:sc= -2.73! USER MOD Single : A 23 ASN :FLIP amide:sc= 0.011 F(o=-0.95,f=0.011) USER MOD Single : A 28 SER OG : rot 180:sc= -0.238 USER MOD Single : A 29 THR OG1 : rot 180:sc=-0.00522 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 247 N THR A 18 1.451 -3.621 9.677 1.00 0.00 N ATOM 248 CA THR A 18 1.171 -4.489 8.541 1.00 0.00 C ATOM 249 C THR A 18 0.992 -3.658 7.278 1.00 0.00 C ATOM 250 O THR A 18 -0.095 -3.147 7.011 1.00 0.00 O ATOM 251 CB THR A 18 -0.087 -5.309 8.807 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.014 -5.910 10.091 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.271 -6.383 7.737 1.00 0.00 C ATOM 0 HA THR A 18 2.013 -5.167 8.401 1.00 0.00 H new ATOM 0 HB THR A 18 -0.946 -4.639 8.774 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.478 -5.321 10.700 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.175 -6.955 7.947 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.360 -5.911 6.759 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.590 -7.051 7.740 1.00 0.00 H new ATOM 261 N TYR A 19 2.060 -3.536 6.494 1.00 0.00 N ATOM 262 CA TYR A 19 2.006 -2.775 5.249 1.00 0.00 C ATOM 263 C TYR A 19 1.729 -3.713 4.091 1.00 0.00 C ATOM 264 O TYR A 19 1.553 -4.915 4.289 1.00 0.00 O ATOM 265 CB TYR A 19 3.296 -1.983 5.015 1.00 0.00 C ATOM 266 CG TYR A 19 4.550 -2.820 4.973 1.00 0.00 C ATOM 267 CD1 TYR A 19 5.092 -3.322 6.141 1.00 0.00 C ATOM 268 CD2 TYR A 19 5.168 -3.073 3.763 1.00 0.00 C ATOM 269 CE1 TYR A 19 6.251 -4.080 6.100 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.328 -3.829 3.720 1.00 0.00 C ATOM 271 CZ TYR A 19 6.864 -4.330 4.888 1.00 0.00 C ATOM 272 OH TYR A 19 8.015 -5.082 4.846 1.00 0.00 O ATOM 0 H TYR A 19 2.969 -3.952 6.697 1.00 0.00 H new ATOM 0 HA TYR A 19 1.195 -2.050 5.324 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.207 -1.439 4.075 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.398 -1.239 5.805 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.611 -3.123 7.087 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.746 -2.681 2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.674 -4.474 7.013 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.811 -4.026 2.774 1.00 0.00 H new ATOM 0 HH TYR A 19 8.318 -5.165 3.918 1.00 0.00 H new ATOM 282 N TYR A 20 1.662 -3.170 2.883 1.00 0.00 N ATOM 283 CA TYR A 20 1.370 -3.997 1.719 1.00 0.00 C ATOM 284 C TYR A 20 2.421 -3.825 0.629 1.00 0.00 C ATOM 285 O TYR A 20 3.128 -2.817 0.589 1.00 0.00 O ATOM 286 CB TYR A 20 -0.015 -3.652 1.191 1.00 0.00 C ATOM 287 CG TYR A 20 -1.048 -3.653 2.284 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.449 -4.851 2.851 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.591 -2.463 2.730 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.395 -4.856 3.863 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.536 -2.469 3.742 1.00 0.00 C ATOM 292 CZ TYR A 20 -2.934 -3.664 4.303 1.00 0.00 C ATOM 293 OH TYR A 20 -3.874 -3.670 5.308 1.00 0.00 O ATOM 0 H TYR A 20 1.803 -2.179 2.684 1.00 0.00 H new ATOM 0 HA TYR A 20 1.393 -5.043 2.023 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.011 -2.671 0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.300 -4.370 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.024 -5.781 2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.278 -1.528 2.289 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.710 -5.789 4.306 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.961 -1.539 4.091 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.152 -2.750 5.502 1.00 0.00 H new ATOM 303 N TYR A 21 2.525 -4.823 -0.250 1.00 0.00 N ATOM 304 CA TYR A 21 3.500 -4.788 -1.335 1.00 0.00 C ATOM 305 C TYR A 21 2.884 -5.304 -2.637 1.00 0.00 C ATOM 306 O TYR A 21 2.676 -6.506 -2.792 1.00 0.00 O ATOM 307 CB TYR A 21 4.713 -5.653 -0.959 1.00 0.00 C ATOM 308 CG TYR A 21 5.620 -5.972 -2.130 1.00 0.00 C ATOM 309 CD1 TYR A 21 5.354 -7.072 -2.933 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.712 -5.169 -2.407 1.00 0.00 C ATOM 311 CE1 TYR A 21 6.178 -7.366 -4.004 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.537 -5.465 -3.478 1.00 0.00 C ATOM 313 CZ TYR A 21 7.265 -6.561 -4.273 1.00 0.00 C ATOM 314 OH TYR A 21 8.086 -6.854 -5.338 1.00 0.00 O ATOM 0 H TYR A 21 1.946 -5.663 -0.230 1.00 0.00 H new ATOM 0 HA TYR A 21 3.814 -3.756 -1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.292 -5.138 -0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.360 -6.586 -0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.501 -7.700 -2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.921 -4.310 -1.787 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.971 -8.223 -4.628 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.392 -4.840 -3.692 1.00 0.00 H new ATOM 0 HH TYR A 21 8.798 -7.461 -5.045 1.00 0.00 H new ATOM 324 N ASN A 22 2.638 -4.407 -3.592 1.00 0.00 N ATOM 325 CA ASN A 22 2.101 -4.827 -4.884 1.00 0.00 C ATOM 326 C ASN A 22 3.195 -5.613 -5.592 1.00 0.00 C ATOM 327 O ASN A 22 4.286 -5.093 -5.806 1.00 0.00 O ATOM 328 CB ASN A 22 1.680 -3.619 -5.727 1.00 0.00 C ATOM 329 CG ASN A 22 0.507 -3.983 -6.624 1.00 0.00 C ATOM 330 OD1 ASN A 22 0.800 -4.332 -7.869 1.00 0.00 O flip ATOM 331 ND2 ASN A 22 -0.647 -3.944 -6.200 1.00 0.00 N flip ATOM 0 H ASN A 22 2.798 -3.404 -3.498 1.00 0.00 H new ATOM 0 HA ASN A 22 1.211 -5.440 -4.740 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.404 -2.790 -5.075 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.520 -3.281 -6.334 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.826 -3.670 -5.234 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.424 -4.186 -6.814 1.00 0.00 H new ATOM 338 N ASN A 23 2.921 -6.875 -5.910 1.00 0.00 N ATOM 339 CA ASN A 23 3.921 -7.737 -6.547 1.00 0.00 C ATOM 340 C ASN A 23 4.109 -7.398 -8.014 1.00 0.00 C ATOM 341 O ASN A 23 5.164 -6.905 -8.412 1.00 0.00 O ATOM 342 CB ASN A 23 3.548 -9.218 -6.427 1.00 0.00 C ATOM 343 CG ASN A 23 2.733 -9.495 -5.176 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.420 -9.361 -5.298 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 3.279 -9.829 -4.125 1.00 0.00 N flip ATOM 0 H ASN A 23 2.021 -7.325 -5.740 1.00 0.00 H new ATOM 0 HA ASN A 23 4.856 -7.556 -6.017 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.979 -9.522 -7.306 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.456 -9.821 -6.410 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.294 -9.918 -4.084 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.716 -10.017 -3.295 1.00 0.00 H new ATOM 352 N ARG A 24 3.093 -7.693 -8.823 1.00 0.00 N ATOM 353 CA ARG A 24 3.146 -7.450 -10.264 1.00 0.00 C ATOM 354 C ARG A 24 3.857 -6.139 -10.597 1.00 0.00 C ATOM 355 O ARG A 24 4.486 -6.014 -11.648 1.00 0.00 O ATOM 356 CB ARG A 24 1.734 -7.435 -10.839 1.00 0.00 C ATOM 357 CG ARG A 24 1.384 -8.777 -11.478 1.00 0.00 C ATOM 358 CD ARG A 24 0.576 -9.651 -10.520 1.00 0.00 C ATOM 359 NE ARG A 24 -0.817 -9.715 -10.948 1.00 0.00 N ATOM 360 CZ ARG A 24 -1.278 -10.724 -11.679 1.00 0.00 C ATOM 361 NH1 ARG A 24 -1.045 -11.975 -11.307 1.00 0.00 N ATOM 362 NH2 ARG A 24 -1.972 -10.483 -12.783 1.00 0.00 N ATOM 0 H ARG A 24 2.216 -8.104 -8.502 1.00 0.00 H new ATOM 0 HA ARG A 24 3.720 -8.260 -10.715 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.019 -7.208 -10.048 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.650 -6.642 -11.582 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.813 -8.610 -12.391 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.299 -9.296 -11.764 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.000 -10.655 -10.487 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.635 -9.246 -9.510 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.454 -8.965 -10.679 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.511 -12.164 -10.459 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.400 -12.749 -11.869 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.153 -9.522 -13.072 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.325 -11.259 -13.343 1.00 0.00 H new ATOM 376 N THR A 25 3.753 -5.167 -9.701 1.00 0.00 N ATOM 377 CA THR A 25 4.380 -3.872 -9.902 1.00 0.00 C ATOM 378 C THR A 25 5.541 -3.668 -8.934 1.00 0.00 C ATOM 379 O THR A 25 6.401 -2.816 -9.157 1.00 0.00 O ATOM 380 CB THR A 25 3.342 -2.778 -9.712 1.00 0.00 C ATOM 381 OG1 THR A 25 3.050 -2.621 -8.333 1.00 0.00 O ATOM 382 CG2 THR A 25 2.064 -3.110 -10.486 1.00 0.00 C ATOM 0 H THR A 25 3.238 -5.254 -8.825 1.00 0.00 H new ATOM 0 HA THR A 25 4.779 -3.829 -10.916 1.00 0.00 H new ATOM 0 HB THR A 25 3.747 -1.843 -10.099 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.201 -3.064 -8.126 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.332 -2.316 -10.338 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.294 -3.198 -11.548 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.654 -4.053 -10.124 1.00 0.00 H new ATOM 390 N LEU A 26 5.557 -4.446 -7.860 1.00 0.00 N ATOM 391 CA LEU A 26 6.610 -4.349 -6.856 1.00 0.00 C ATOM 392 C LEU A 26 6.555 -2.992 -6.177 1.00 0.00 C ATOM 393 O LEU A 26 7.584 -2.382 -5.886 1.00 0.00 O ATOM 394 CB LEU A 26 7.972 -4.570 -7.508 1.00 0.00 C ATOM 395 CG LEU A 26 8.048 -5.969 -8.108 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.758 -5.928 -9.601 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.413 -6.598 -7.839 1.00 0.00 C ATOM 0 H LEU A 26 4.850 -5.154 -7.661 1.00 0.00 H new ATOM 0 HA LEU A 26 6.458 -5.120 -6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.137 -3.824 -8.285 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.762 -4.440 -6.769 1.00 0.00 H new ATOM 0 HG LEU A 26 7.289 -6.588 -7.630 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.817 -6.936 -10.011 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.758 -5.527 -9.767 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.491 -5.291 -10.097 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.446 -7.596 -8.276 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.192 -5.981 -8.285 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.576 -6.667 -6.764 1.00 0.00 H new ATOM 409 N GLU A 27 5.335 -2.528 -5.925 1.00 0.00 N ATOM 410 CA GLU A 27 5.121 -1.239 -5.274 1.00 0.00 C ATOM 411 C GLU A 27 4.619 -1.437 -3.850 1.00 0.00 C ATOM 412 O GLU A 27 3.564 -2.031 -3.631 1.00 0.00 O ATOM 413 CB GLU A 27 4.112 -0.415 -6.070 1.00 0.00 C ATOM 414 CG GLU A 27 3.822 0.918 -5.386 1.00 0.00 C ATOM 415 CD GLU A 27 2.657 1.620 -6.071 1.00 0.00 C ATOM 416 OE1 GLU A 27 1.619 0.964 -6.300 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.783 2.824 -6.376 1.00 0.00 O ATOM 0 H GLU A 27 4.477 -3.026 -6.162 1.00 0.00 H new ATOM 0 HA GLU A 27 6.071 -0.706 -5.238 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.497 -0.235 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.186 -0.979 -6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.588 0.752 -4.334 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.708 1.552 -5.419 1.00 0.00 H new ATOM 424 N SER A 28 5.382 -0.934 -2.885 1.00 0.00 N ATOM 425 CA SER A 28 5.016 -1.051 -1.474 1.00 0.00 C ATOM 426 C SER A 28 4.321 0.218 -1.006 1.00 0.00 C ATOM 427 O SER A 28 4.576 1.303 -1.527 1.00 0.00 O ATOM 428 CB SER A 28 6.262 -1.303 -0.634 1.00 0.00 C ATOM 429 OG SER A 28 6.401 -2.686 -0.348 1.00 0.00 O ATOM 0 H SER A 28 6.259 -0.441 -3.052 1.00 0.00 H new ATOM 0 HA SER A 28 4.331 -1.891 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.144 -0.946 -1.166 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.200 -0.738 0.296 1.00 0.00 H new ATOM 0 HG SER A 28 7.207 -2.829 0.191 1.00 0.00 H new ATOM 435 N THR A 29 3.436 0.080 -0.022 1.00 0.00 N ATOM 436 CA THR A 29 2.708 1.229 0.504 1.00 0.00 C ATOM 437 C THR A 29 2.246 0.978 1.933 1.00 0.00 C ATOM 438 O THR A 29 2.054 -0.168 2.351 1.00 0.00 O ATOM 439 CB THR A 29 1.504 1.534 -0.380 1.00 0.00 C ATOM 440 OG1 THR A 29 0.842 2.699 0.087 1.00 0.00 O ATOM 441 CG2 THR A 29 0.535 0.355 -0.399 1.00 0.00 C ATOM 0 H THR A 29 3.208 -0.809 0.423 1.00 0.00 H new ATOM 0 HA THR A 29 3.383 2.085 0.506 1.00 0.00 H new ATOM 0 HB THR A 29 1.857 1.706 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.071 2.889 -0.487 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.317 0.594 -1.036 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.043 -0.527 -0.789 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.186 0.155 0.614 1.00 0.00 H new ATOM 449 N TRP A 30 2.065 2.068 2.672 1.00 0.00 N ATOM 450 CA TRP A 30 1.622 2.010 4.055 1.00 0.00 C ATOM 451 C TRP A 30 0.105 2.100 4.119 1.00 0.00 C ATOM 452 O TRP A 30 -0.533 1.478 4.968 1.00 0.00 O ATOM 453 CB TRP A 30 2.241 3.167 4.824 1.00 0.00 C ATOM 454 CG TRP A 30 3.712 2.985 5.041 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.726 3.726 4.496 1.00 0.00 C ATOM 456 CD2 TRP A 30 4.338 1.985 5.866 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.920 3.234 4.948 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.722 2.175 5.780 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.858 0.950 6.667 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.618 1.369 6.465 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.748 0.137 7.352 1.00 0.00 C ATOM 462 CH2 TRP A 30 6.115 0.344 7.253 1.00 0.00 C ATOM 0 H TRP A 30 2.222 3.015 2.326 1.00 0.00 H new ATOM 0 HA TRP A 30 1.936 1.065 4.499 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.069 4.095 4.279 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.743 3.266 5.789 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.604 4.560 3.821 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.834 3.610 4.696 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.795 0.782 6.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.682 1.535 6.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 4.372 -0.666 7.969 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.794 -0.298 7.794 1.00 0.00 H new ATOM 473 N GLU A 31 -0.465 2.883 3.210 1.00 0.00 N ATOM 474 CA GLU A 31 -1.911 3.068 3.150 1.00 0.00 C ATOM 475 C GLU A 31 -2.567 1.906 2.415 1.00 0.00 C ATOM 476 O GLU A 31 -2.107 1.490 1.351 1.00 0.00 O ATOM 477 CB GLU A 31 -2.239 4.383 2.444 1.00 0.00 C ATOM 478 CG GLU A 31 -2.144 5.579 3.406 1.00 0.00 C ATOM 479 CD GLU A 31 -0.798 5.579 4.117 1.00 0.00 C ATOM 480 OE1 GLU A 31 -0.683 4.931 5.179 1.00 0.00 O ATOM 481 OE2 GLU A 31 0.144 6.227 3.611 1.00 0.00 O ATOM 0 H GLU A 31 0.054 3.402 2.502 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.301 3.101 4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.553 4.530 1.610 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.244 4.331 2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.271 6.510 2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.950 5.530 4.138 1.00 0.00 H new ATOM 488 N LYS A 32 -3.645 1.387 2.991 1.00 0.00 N ATOM 489 CA LYS A 32 -4.376 0.272 2.400 1.00 0.00 C ATOM 490 C LYS A 32 -5.238 0.760 1.239 1.00 0.00 C ATOM 491 O LYS A 32 -5.910 1.786 1.349 1.00 0.00 O ATOM 492 CB LYS A 32 -5.257 -0.380 3.466 1.00 0.00 C ATOM 493 CG LYS A 32 -5.926 -1.649 2.944 1.00 0.00 C ATOM 494 CD LYS A 32 -7.286 -1.865 3.599 1.00 0.00 C ATOM 495 CE LYS A 32 -7.157 -2.664 4.894 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.338 -1.789 6.088 1.00 0.00 N ATOM 0 H LYS A 32 -4.034 1.723 3.872 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.664 -0.460 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.653 -0.620 4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.020 0.327 3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.047 -1.581 1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.285 -2.508 3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.748 -0.900 3.809 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.945 -2.391 2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.900 -3.461 4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.178 -3.141 4.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.245 -2.359 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.613 -1.043 6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.282 -1.354 6.060 1.00 0.00 H new ATOM 510 N PRO A 33 -5.239 0.029 0.110 1.00 0.00 N ATOM 511 CA PRO A 33 -6.031 0.392 -1.064 1.00 0.00 C ATOM 512 C PRO A 33 -7.462 -0.115 -0.949 1.00 0.00 C ATOM 513 O PRO A 33 -7.721 -1.102 -0.258 1.00 0.00 O ATOM 514 CB PRO A 33 -5.295 -0.271 -2.221 1.00 0.00 C ATOM 515 CG PRO A 33 -4.524 -1.409 -1.623 1.00 0.00 C ATOM 516 CD PRO A 33 -4.480 -1.209 -0.120 1.00 0.00 C ATOM 0 HA PRO A 33 -6.121 1.471 -1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.996 -0.628 -2.975 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.628 0.435 -2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.998 -2.360 -1.867 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.514 -1.442 -2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.928 -2.052 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.455 -1.118 0.238 1.00 0.00 H new