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= -0.652 K(o=-0.89,f=-9.2!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 18 THR OG1 : rot 21:sc= 0.597 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 0:sc= -1.7 USER MOD Single : A 23 ASN :FLIP amide:sc= -0.1 F(o=-0.9,f=-0.1) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0744 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 1.087 -3.502 9.886 1.00 0.00 N ATOM 248 CA THR A 18 0.811 -4.343 8.727 1.00 0.00 C ATOM 249 C THR A 18 0.645 -3.498 7.473 1.00 0.00 C ATOM 250 O THR A 18 -0.349 -2.787 7.322 1.00 0.00 O ATOM 251 CB THR A 18 -0.454 -5.161 8.964 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.600 -5.442 10.347 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.414 -6.464 8.167 1.00 0.00 C ATOM 0 HA THR A 18 1.657 -5.016 8.585 1.00 0.00 H new ATOM 0 HB THR A 18 -1.309 -4.576 8.626 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.075 -4.799 10.869 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.326 -7.031 8.351 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.336 -6.238 7.104 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.449 -7.054 8.477 1.00 0.00 H new ATOM 261 N TYR A 19 1.607 -3.599 6.564 1.00 0.00 N ATOM 262 CA TYR A 19 1.547 -2.858 5.309 1.00 0.00 C ATOM 263 C TYR A 19 1.245 -3.818 4.173 1.00 0.00 C ATOM 264 O TYR A 19 1.098 -5.020 4.392 1.00 0.00 O ATOM 265 CB TYR A 19 2.846 -2.099 5.038 1.00 0.00 C ATOM 266 CG TYR A 19 4.071 -2.974 4.962 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.584 -3.550 6.108 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.690 -3.196 3.743 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.714 -4.348 6.040 1.00 0.00 C ATOM 270 CE2 TYR A 19 5.819 -3.994 3.673 1.00 0.00 C ATOM 271 CZ TYR A 19 6.326 -4.567 4.822 1.00 0.00 C ATOM 272 OH TYR A 19 7.450 -5.361 4.756 1.00 0.00 O ATOM 0 H TYR A 19 2.435 -4.184 6.671 1.00 0.00 H new ATOM 0 HA TYR A 19 0.751 -2.117 5.384 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.745 -1.553 4.100 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.991 -1.358 5.824 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.103 -3.378 7.059 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.291 -2.746 2.846 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.115 -4.797 6.937 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.302 -4.168 2.723 1.00 0.00 H new ATOM 0 HH TYR A 19 7.758 -5.416 3.827 1.00 0.00 H new ATOM 282 N TYR A 20 1.139 -3.293 2.964 1.00 0.00 N ATOM 283 CA TYR A 20 0.836 -4.131 1.812 1.00 0.00 C ATOM 284 C TYR A 20 1.898 -3.974 0.732 1.00 0.00 C ATOM 285 O TYR A 20 2.609 -2.967 0.687 1.00 0.00 O ATOM 286 CB TYR A 20 -0.545 -3.778 1.269 1.00 0.00 C ATOM 287 CG TYR A 20 -1.597 -3.771 2.348 1.00 0.00 C ATOM 288 CD1 TYR A 20 -2.082 -4.968 2.849 1.00 0.00 C ATOM 289 CD2 TYR A 20 -2.074 -2.573 2.848 1.00 0.00 C ATOM 290 CE1 TYR A 20 -3.044 -4.963 3.847 1.00 0.00 C ATOM 291 CE2 TYR A 20 -3.034 -2.570 3.845 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.515 -3.765 4.339 1.00 0.00 C ATOM 293 OH TYR A 20 -4.468 -3.762 5.331 1.00 0.00 O ATOM 0 H TYR A 20 1.256 -2.302 2.754 1.00 0.00 H new ATOM 0 HA TYR A 20 0.836 -5.175 2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.507 -2.797 0.795 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.824 -4.495 0.497 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.711 -5.905 2.462 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.697 -1.638 2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.423 -5.896 4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.406 -1.634 4.235 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.692 -2.838 5.567 1.00 0.00 H new ATOM 303 N TYR A 21 2.011 -4.981 -0.135 1.00 0.00 N ATOM 304 CA TYR A 21 2.997 -4.957 -1.207 1.00 0.00 C ATOM 305 C TYR A 21 2.379 -5.450 -2.507 1.00 0.00 C ATOM 306 O TYR A 21 2.053 -6.628 -2.645 1.00 0.00 O ATOM 307 CB TYR A 21 4.201 -5.836 -0.824 1.00 0.00 C ATOM 308 CG TYR A 21 5.088 -6.224 -1.994 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.739 -7.290 -2.811 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.249 -5.514 -2.255 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.546 -7.641 -3.879 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.055 -5.869 -3.324 1.00 0.00 C ATOM 313 CZ TYR A 21 6.701 -6.930 -4.130 1.00 0.00 C ATOM 314 OH TYR A 21 7.502 -7.281 -5.192 1.00 0.00 O ATOM 0 H TYR A 21 1.432 -5.820 -0.113 1.00 0.00 H new ATOM 0 HA TYR A 21 3.335 -3.931 -1.354 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.803 -5.306 -0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.835 -6.744 -0.344 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.835 -7.847 -2.613 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.526 -4.682 -1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.272 -8.470 -4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.960 -5.315 -3.526 1.00 0.00 H new ATOM 0 HH TYR A 21 7.110 -8.049 -5.658 1.00 0.00 H new ATOM 324 N ASN A 22 2.252 -4.551 -3.474 1.00 0.00 N ATOM 325 CA ASN A 22 1.716 -4.920 -4.773 1.00 0.00 C ATOM 326 C ASN A 22 2.781 -5.724 -5.497 1.00 0.00 C ATOM 327 O ASN A 22 3.890 -5.241 -5.688 1.00 0.00 O ATOM 328 CB ASN A 22 1.353 -3.674 -5.574 1.00 0.00 C ATOM 329 CG ASN A 22 0.671 -4.067 -6.878 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.272 -4.718 -7.733 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.587 -3.672 -7.032 1.00 0.00 N ATOM 0 H ASN A 22 2.511 -3.569 -3.383 1.00 0.00 H new ATOM 0 HA ASN A 22 0.808 -5.511 -4.655 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.692 -3.036 -4.988 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.251 -3.094 -5.785 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.094 -3.907 -7.885 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.046 -3.134 -6.297 1.00 0.00 H new ATOM 338 N ASN A 23 2.457 -6.957 -5.866 1.00 0.00 N ATOM 339 CA ASN A 23 3.416 -7.832 -6.539 1.00 0.00 C ATOM 340 C ASN A 23 3.572 -7.442 -7.995 1.00 0.00 C ATOM 341 O ASN A 23 4.656 -7.061 -8.439 1.00 0.00 O ATOM 342 CB ASN A 23 2.978 -9.295 -6.467 1.00 0.00 C ATOM 343 CG ASN A 23 2.207 -9.588 -5.190 1.00 0.00 C ATOM 344 OD1 ASN A 23 0.898 -9.395 -5.246 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.784 -9.980 -4.175 1.00 0.00 N flip ATOM 0 H ASN A 23 1.540 -7.376 -5.712 1.00 0.00 H new ATOM 0 HA ASN A 23 4.370 -7.717 -6.024 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.356 -9.532 -7.330 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.855 -9.941 -6.519 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.795 -10.113 -4.183 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.251 -10.171 -3.327 1.00 0.00 H new ATOM 352 N ARG A 24 2.478 -7.560 -8.740 1.00 0.00 N ATOM 353 CA ARG A 24 2.467 -7.244 -10.168 1.00 0.00 C ATOM 354 C ARG A 24 3.293 -5.996 -10.472 1.00 0.00 C ATOM 355 O ARG A 24 3.857 -5.864 -11.557 1.00 0.00 O ATOM 356 CB ARG A 24 1.032 -7.032 -10.639 1.00 0.00 C ATOM 357 CG ARG A 24 0.524 -8.231 -11.436 1.00 0.00 C ATOM 358 CD ARG A 24 0.636 -9.522 -10.629 1.00 0.00 C ATOM 359 NE ARG A 24 1.242 -10.573 -11.440 1.00 0.00 N ATOM 360 CZ ARG A 24 1.204 -11.849 -11.071 1.00 0.00 C ATOM 361 NH1 ARG A 24 0.058 -12.401 -10.700 1.00 0.00 N ATOM 362 NH2 ARG A 24 2.314 -12.573 -11.073 1.00 0.00 N ATOM 0 H ARG A 24 1.579 -7.875 -8.376 1.00 0.00 H new ATOM 0 HA ARG A 24 2.913 -8.084 -10.700 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.386 -6.866 -9.777 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.979 -6.135 -11.255 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.515 -8.067 -11.721 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.096 -8.326 -12.359 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.237 -9.350 -9.736 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.352 -9.836 -10.293 1.00 0.00 H new ATOM 0 HE ARG A 24 1.707 -10.322 -12.313 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.798 -11.846 -10.697 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.032 -13.381 -10.417 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.198 -12.151 -11.358 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.285 -13.552 -10.790 1.00 0.00 H new ATOM 376 N THR A 25 3.343 -5.077 -9.515 1.00 0.00 N ATOM 377 CA THR A 25 4.078 -3.832 -9.683 1.00 0.00 C ATOM 378 C THR A 25 5.250 -3.737 -8.715 1.00 0.00 C ATOM 379 O THR A 25 6.164 -2.939 -8.918 1.00 0.00 O ATOM 380 CB THR A 25 3.131 -2.663 -9.455 1.00 0.00 C ATOM 381 OG1 THR A 25 2.920 -2.474 -8.064 1.00 0.00 O ATOM 382 CG2 THR A 25 1.793 -2.894 -10.162 1.00 0.00 C ATOM 0 H THR A 25 2.880 -5.173 -8.611 1.00 0.00 H new ATOM 0 HA THR A 25 4.480 -3.804 -10.696 1.00 0.00 H new ATOM 0 HB THR A 25 3.587 -1.767 -9.875 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.311 -1.719 -7.925 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.135 -2.044 -9.983 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.962 -3.003 -11.233 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.328 -3.800 -9.774 1.00 0.00 H new ATOM 390 N LEU A 26 5.213 -4.537 -7.661 1.00 0.00 N ATOM 391 CA LEU A 26 6.267 -4.529 -6.654 1.00 0.00 C ATOM 392 C LEU A 26 6.280 -3.188 -5.942 1.00 0.00 C ATOM 393 O LEU A 26 7.338 -2.611 -5.685 1.00 0.00 O ATOM 394 CB LEU A 26 7.617 -4.809 -7.304 1.00 0.00 C ATOM 395 CG LEU A 26 7.617 -6.189 -7.947 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.321 -6.085 -9.436 1.00 0.00 C ATOM 397 CD2 LEU A 26 8.948 -6.895 -7.707 1.00 0.00 C ATOM 0 H LEU A 26 4.462 -5.203 -7.479 1.00 0.00 H new ATOM 0 HA LEU A 26 6.074 -5.313 -5.922 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.831 -4.050 -8.056 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.408 -4.749 -6.556 1.00 0.00 H new ATOM 0 HG LEU A 26 6.830 -6.784 -7.484 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.325 -7.081 -9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.342 -5.628 -9.581 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.083 -5.472 -9.916 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.927 -7.879 -8.175 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.756 -6.305 -8.139 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.113 -7.006 -6.635 1.00 0.00 H new ATOM 409 N GLU A 27 5.086 -2.692 -5.634 1.00 0.00 N ATOM 410 CA GLU A 27 4.934 -1.409 -4.955 1.00 0.00 C ATOM 411 C GLU A 27 4.343 -1.603 -3.563 1.00 0.00 C ATOM 412 O GLU A 27 3.271 -2.185 -3.408 1.00 0.00 O ATOM 413 CB GLU A 27 4.032 -0.495 -5.781 1.00 0.00 C ATOM 414 CG GLU A 27 3.775 0.831 -5.067 1.00 0.00 C ATOM 415 CD GLU A 27 2.836 1.700 -5.891 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.228 2.114 -7.004 1.00 0.00 O ATOM 417 OE2 GLU A 27 1.707 1.966 -5.426 1.00 0.00 O ATOM 0 H GLU A 27 4.205 -3.161 -5.845 1.00 0.00 H new ATOM 0 HA GLU A 27 5.917 -0.950 -4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.494 -0.304 -6.750 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.083 -0.996 -5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.341 0.645 -4.084 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.718 1.354 -4.905 1.00 0.00 H new ATOM 424 N SER A 28 5.049 -1.101 -2.551 1.00 0.00 N ATOM 425 CA SER A 28 4.595 -1.208 -1.167 1.00 0.00 C ATOM 426 C SER A 28 3.840 0.054 -0.771 1.00 0.00 C ATOM 427 O SER A 28 4.036 1.115 -1.364 1.00 0.00 O ATOM 428 CB SER A 28 5.804 -1.395 -0.240 1.00 0.00 C ATOM 429 OG SER A 28 5.507 -0.926 1.068 1.00 0.00 O ATOM 0 H SER A 28 5.939 -0.616 -2.665 1.00 0.00 H new ATOM 0 HA SER A 28 3.931 -2.067 -1.075 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.080 -2.449 -0.201 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.663 -0.856 -0.640 1.00 0.00 H new ATOM 0 HG SER A 28 6.288 -1.054 1.647 1.00 0.00 H new ATOM 435 N THR A 29 2.978 -0.064 0.234 1.00 0.00 N ATOM 436 CA THR A 29 2.200 1.078 0.703 1.00 0.00 C ATOM 437 C THR A 29 1.671 0.830 2.110 1.00 0.00 C ATOM 438 O THR A 29 1.357 -0.304 2.481 1.00 0.00 O ATOM 439 CB THR A 29 1.038 1.345 -0.249 1.00 0.00 C ATOM 440 OG1 THR A 29 0.366 2.537 0.128 1.00 0.00 O ATOM 441 CG2 THR A 29 0.062 0.175 -0.258 1.00 0.00 C ATOM 0 H THR A 29 2.801 -0.933 0.737 1.00 0.00 H new ATOM 0 HA THR A 29 2.852 1.951 0.728 1.00 0.00 H new ATOM 0 HB THR A 29 1.439 1.462 -1.256 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.378 2.702 -0.489 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.757 0.390 -0.944 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.579 -0.728 -0.582 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.335 0.025 0.746 1.00 0.00 H new ATOM 449 N TRP A 30 1.570 1.906 2.887 1.00 0.00 N ATOM 450 CA TRP A 30 1.078 1.833 4.254 1.00 0.00 C ATOM 451 C TRP A 30 -0.441 1.923 4.262 1.00 0.00 C ATOM 452 O TRP A 30 -1.107 1.337 5.115 1.00 0.00 O ATOM 453 CB TRP A 30 1.677 2.976 5.062 1.00 0.00 C ATOM 454 CG TRP A 30 3.149 2.801 5.280 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.160 3.544 4.734 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.780 1.799 6.101 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.355 3.053 5.178 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.164 1.992 6.009 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.308 0.760 6.904 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.065 1.188 6.686 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.204 -0.050 7.584 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.570 0.160 7.475 1.00 0.00 C ATOM 0 H TRP A 30 1.826 2.846 2.586 1.00 0.00 H new ATOM 0 HA TRP A 30 1.372 0.883 4.700 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.497 3.918 4.545 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.173 3.041 6.026 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.034 4.381 4.063 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.267 3.430 4.921 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.246 0.587 6.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.128 1.357 6.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.834 -0.853 8.205 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.255 -0.482 8.009 1.00 0.00 H new ATOM 473 N GLU A 31 -0.983 2.660 3.296 1.00 0.00 N ATOM 474 CA GLU A 31 -2.427 2.832 3.175 1.00 0.00 C ATOM 475 C GLU A 31 -3.036 1.667 2.404 1.00 0.00 C ATOM 476 O GLU A 31 -2.519 1.261 1.363 1.00 0.00 O ATOM 477 CB GLU A 31 -2.740 4.144 2.461 1.00 0.00 C ATOM 478 CG GLU A 31 -2.787 5.311 3.442 1.00 0.00 C ATOM 479 CD GLU A 31 -3.967 5.154 4.392 1.00 0.00 C ATOM 480 OE1 GLU A 31 -5.086 4.877 3.912 1.00 0.00 O ATOM 481 OE2 GLU A 31 -3.772 5.309 5.617 1.00 0.00 O ATOM 0 H GLU A 31 -0.441 3.149 2.583 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.859 2.857 4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.983 4.336 1.700 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.697 4.061 1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.858 5.356 4.010 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.873 6.251 2.896 1.00 0.00 H new ATOM 488 N LYS A 32 -4.136 1.136 2.922 1.00 0.00 N ATOM 489 CA LYS A 32 -4.824 0.016 2.286 1.00 0.00 C ATOM 490 C LYS A 32 -5.612 0.496 1.071 1.00 0.00 C ATOM 491 O LYS A 32 -6.278 1.531 1.127 1.00 0.00 O ATOM 492 CB LYS A 32 -5.770 -0.640 3.292 1.00 0.00 C ATOM 493 CG LYS A 32 -6.430 -1.890 2.710 1.00 0.00 C ATOM 494 CD LYS A 32 -7.810 -2.121 3.318 1.00 0.00 C ATOM 495 CE LYS A 32 -7.711 -2.541 4.782 1.00 0.00 C ATOM 496 NZ LYS A 32 -8.900 -2.085 5.558 1.00 0.00 N ATOM 0 H LYS A 32 -4.573 1.463 3.784 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.083 -0.712 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.217 -0.906 4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.539 0.074 3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.519 -1.787 1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.798 -2.758 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.401 -1.209 3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.334 -2.891 2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.626 -3.626 4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.805 -2.124 5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.804 -2.385 6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.966 -1.048 5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.761 -2.503 5.152 1.00 0.00 H new ATOM 510 N PRO A 33 -5.560 -0.253 -0.045 1.00 0.00 N ATOM 511 CA PRO A 33 -6.281 0.099 -1.268 1.00 0.00 C ATOM 512 C PRO A 33 -7.730 -0.371 -1.205 1.00 0.00 C ATOM 513 O PRO A 33 -8.052 -1.309 -0.476 1.00 0.00 O ATOM 514 CB PRO A 33 -5.495 -0.604 -2.370 1.00 0.00 C ATOM 515 CG PRO A 33 -4.780 -1.742 -1.707 1.00 0.00 C ATOM 516 CD PRO A 33 -4.800 -1.502 -0.212 1.00 0.00 C ATOM 0 HA PRO A 33 -6.343 1.175 -1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.161 -0.965 -3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.788 0.079 -2.841 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.265 -2.688 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.754 -1.809 -2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.276 -2.329 0.316 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.790 -1.408 0.188 1.00 0.00 H new