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 20 TYR OH : rot 150:sc= 0.296 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -144:sc= 0.444 (180deg=0) USER MOD Set 2.1: A 22 ASN : amide:sc= -2.03 K(o=-2.5,f=-13!) USER MOD Set 2.2: A 25 THR OG1 : rot 180:sc= -0.498 USER MOD Single : A 18 THR OG1 : rot 23:sc= 0.482 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -130:sc= -3.01! USER MOD Single : A 23 ASN :FLIP amide:sc= 0.139 F(o=-1,f=0.14) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0176 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 247 N THR A 18 0.899 -3.464 9.503 1.00 0.00 N ATOM 248 CA THR A 18 0.609 -4.362 8.394 1.00 0.00 C ATOM 249 C THR A 18 0.450 -3.560 7.112 1.00 0.00 C ATOM 250 O THR A 18 -0.629 -3.039 6.825 1.00 0.00 O ATOM 251 CB THR A 18 -0.665 -5.149 8.680 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.709 -5.525 10.047 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.746 -6.389 7.792 1.00 0.00 C ATOM 0 HA THR A 18 1.436 -5.062 8.276 1.00 0.00 H new ATOM 0 HB THR A 18 -1.520 -4.511 8.458 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.143 -4.920 10.571 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.663 -6.936 8.013 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.747 -6.087 6.745 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.114 -7.031 7.984 1.00 0.00 H new ATOM 261 N TYR A 19 1.524 -3.465 6.337 1.00 0.00 N ATOM 262 CA TYR A 19 1.486 -2.726 5.081 1.00 0.00 C ATOM 263 C TYR A 19 1.213 -3.675 3.936 1.00 0.00 C ATOM 264 O TYR A 19 1.040 -4.876 4.144 1.00 0.00 O ATOM 265 CB TYR A 19 2.782 -1.944 4.846 1.00 0.00 C ATOM 266 CG TYR A 19 4.030 -2.789 4.795 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.571 -3.305 5.957 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.646 -3.033 3.581 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.725 -4.067 5.905 1.00 0.00 C ATOM 270 CE2 TYR A 19 5.800 -3.797 3.528 1.00 0.00 C ATOM 271 CZ TYR A 19 6.333 -4.312 4.690 1.00 0.00 C ATOM 272 OH TYR A 19 7.481 -5.071 4.638 1.00 0.00 O ATOM 0 H TYR A 19 2.427 -3.888 6.554 1.00 0.00 H new ATOM 0 HA TYR A 19 0.678 -1.997 5.138 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.693 -1.395 3.909 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.893 -1.205 5.639 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.093 -3.114 6.906 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.226 -2.627 2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.149 -4.469 6.813 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.280 -3.988 2.580 1.00 0.00 H new ATOM 0 HH TYR A 19 7.780 -5.149 3.708 1.00 0.00 H new ATOM 282 N TYR A 20 1.148 -3.139 2.727 1.00 0.00 N ATOM 283 CA TYR A 20 0.862 -3.969 1.567 1.00 0.00 C ATOM 284 C TYR A 20 1.907 -3.776 0.478 1.00 0.00 C ATOM 285 O TYR A 20 2.607 -2.764 0.446 1.00 0.00 O ATOM 286 CB TYR A 20 -0.531 -3.640 1.047 1.00 0.00 C ATOM 287 CG TYR A 20 -1.552 -3.603 2.155 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.933 -4.777 2.779 1.00 0.00 C ATOM 289 CD2 TYR A 20 -2.101 -2.400 2.555 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.865 -4.746 3.804 1.00 0.00 C ATOM 291 CE2 TYR A 20 -3.032 -2.368 3.579 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.410 -3.542 4.199 1.00 0.00 C ATOM 293 OH TYR A 20 -4.334 -3.512 5.217 1.00 0.00 O ATOM 0 H TYR A 20 1.287 -2.149 2.525 1.00 0.00 H new ATOM 0 HA TYR A 20 0.898 -5.017 1.865 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.510 -2.675 0.540 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.826 -4.383 0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.504 -5.718 2.467 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.803 -1.483 2.068 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.164 -5.662 4.292 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.461 -1.428 3.892 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.269 -2.658 5.693 1.00 0.00 H new ATOM 303 N TYR A 21 2.018 -4.762 -0.413 1.00 0.00 N ATOM 304 CA TYR A 21 2.989 -4.703 -1.499 1.00 0.00 C ATOM 305 C TYR A 21 2.382 -5.236 -2.788 1.00 0.00 C ATOM 306 O TYR A 21 2.137 -6.434 -2.916 1.00 0.00 O ATOM 307 CB TYR A 21 4.236 -5.522 -1.124 1.00 0.00 C ATOM 308 CG TYR A 21 5.136 -5.845 -2.303 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.853 -6.931 -3.119 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.244 -5.057 -2.571 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.670 -7.224 -4.196 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.061 -5.354 -3.650 1.00 0.00 C ATOM 313 CZ TYR A 21 6.771 -6.435 -4.457 1.00 0.00 C ATOM 314 OH TYR A 21 7.583 -6.726 -5.529 1.00 0.00 O ATOM 0 H TYR A 21 1.448 -5.608 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 21 3.275 -3.663 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.811 -4.970 -0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.919 -6.454 -0.655 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.992 -7.549 -2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.471 -4.211 -1.939 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.446 -8.068 -4.831 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.924 -4.740 -3.859 1.00 0.00 H new ATOM 0 HH TYR A 21 8.518 -6.747 -5.235 1.00 0.00 H new ATOM 324 N ASN A 22 2.172 -4.352 -3.755 1.00 0.00 N ATOM 325 CA ASN A 22 1.638 -4.769 -5.040 1.00 0.00 C ATOM 326 C ASN A 22 2.725 -5.543 -5.759 1.00 0.00 C ATOM 327 O ASN A 22 3.817 -5.025 -5.963 1.00 0.00 O ATOM 328 CB ASN A 22 1.211 -3.560 -5.869 1.00 0.00 C ATOM 329 CG ASN A 22 0.668 -4.017 -7.216 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.362 -4.685 -7.982 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.576 -3.654 -7.505 1.00 0.00 N ATOM 0 H ASN A 22 2.362 -3.353 -3.674 1.00 0.00 H new ATOM 0 HA ASN A 22 0.755 -5.392 -4.895 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.449 -2.993 -5.334 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.060 -2.892 -6.017 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.994 -3.929 -8.394 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.113 -3.100 -6.838 1.00 0.00 H new ATOM 338 N ASN A 23 2.440 -6.788 -6.106 1.00 0.00 N ATOM 339 CA ASN A 23 3.423 -7.639 -6.769 1.00 0.00 C ATOM 340 C ASN A 23 3.517 -7.306 -8.245 1.00 0.00 C ATOM 341 O ASN A 23 4.576 -6.928 -8.745 1.00 0.00 O ATOM 342 CB ASN A 23 3.064 -9.117 -6.619 1.00 0.00 C ATOM 343 CG ASN A 23 2.334 -9.383 -5.310 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.015 -9.246 -5.340 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.951 -9.709 -4.296 1.00 0.00 N flip ATOM 0 H ASN A 23 1.538 -7.234 -5.941 1.00 0.00 H new ATOM 0 HA ASN A 23 4.384 -7.452 -6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.438 -9.427 -7.456 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.972 -9.719 -6.660 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.966 -9.801 -4.324 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.447 -9.887 -3.427 1.00 0.00 H new ATOM 352 N ARG A 24 2.398 -7.463 -8.944 1.00 0.00 N ATOM 353 CA ARG A 24 2.335 -7.200 -10.378 1.00 0.00 C ATOM 354 C ARG A 24 3.106 -5.933 -10.745 1.00 0.00 C ATOM 355 O ARG A 24 3.627 -5.811 -11.854 1.00 0.00 O ATOM 356 CB ARG A 24 0.879 -7.061 -10.818 1.00 0.00 C ATOM 357 CG ARG A 24 0.403 -8.303 -11.570 1.00 0.00 C ATOM 358 CD ARG A 24 0.233 -9.495 -10.629 1.00 0.00 C ATOM 359 NE ARG A 24 0.930 -10.663 -11.158 1.00 0.00 N ATOM 360 CZ ARG A 24 0.699 -11.886 -10.691 1.00 0.00 C ATOM 361 NH1 ARG A 24 0.796 -12.132 -9.392 1.00 0.00 N ATOM 362 NH2 ARG A 24 0.371 -12.865 -11.525 1.00 0.00 N ATOM 0 H ARG A 24 1.516 -7.774 -8.537 1.00 0.00 H new ATOM 0 HA ARG A 24 2.796 -8.042 -10.895 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.247 -6.898 -9.945 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.772 -6.184 -11.456 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.545 -8.090 -12.064 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.120 -8.554 -12.351 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.624 -9.246 -9.642 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.826 -9.721 -10.505 1.00 0.00 H new ATOM 0 HE ARG A 24 1.612 -10.538 -11.906 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.048 -11.382 -8.748 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.618 -13.071 -9.036 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.296 -12.679 -12.525 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.194 -13.803 -11.166 1.00 0.00 H new ATOM 376 N THR A 25 3.162 -4.988 -9.811 1.00 0.00 N ATOM 377 CA THR A 25 3.853 -3.727 -10.035 1.00 0.00 C ATOM 378 C THR A 25 5.059 -3.584 -9.114 1.00 0.00 C ATOM 379 O THR A 25 5.968 -2.802 -9.390 1.00 0.00 O ATOM 380 CB THR A 25 2.886 -2.575 -9.793 1.00 0.00 C ATOM 381 OG1 THR A 25 2.734 -2.361 -8.398 1.00 0.00 O ATOM 382 CG2 THR A 25 1.525 -2.859 -10.429 1.00 0.00 C ATOM 0 H THR A 25 2.735 -5.075 -8.889 1.00 0.00 H new ATOM 0 HA THR A 25 4.210 -3.708 -11.065 1.00 0.00 H new ATOM 0 HB THR A 25 3.297 -1.678 -10.256 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.113 -1.618 -8.247 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.854 -2.021 -10.241 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.647 -2.993 -11.504 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.103 -3.766 -9.996 1.00 0.00 H new ATOM 390 N LEU A 26 5.053 -4.326 -8.013 1.00 0.00 N ATOM 391 CA LEU A 26 6.139 -4.272 -7.037 1.00 0.00 C ATOM 392 C LEU A 26 6.165 -2.909 -6.364 1.00 0.00 C ATOM 393 O LEU A 26 7.214 -2.277 -6.248 1.00 0.00 O ATOM 394 CB LEU A 26 7.475 -4.559 -7.714 1.00 0.00 C ATOM 395 CG LEU A 26 7.471 -5.953 -8.328 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.170 -5.879 -9.819 1.00 0.00 C ATOM 397 CD2 LEU A 26 8.801 -6.654 -8.078 1.00 0.00 C ATOM 0 H LEU A 26 4.305 -4.976 -7.771 1.00 0.00 H new ATOM 0 HA LEU A 26 5.969 -5.034 -6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.665 -3.815 -8.487 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.283 -4.477 -6.987 1.00 0.00 H new ATOM 0 HG LEU A 26 6.685 -6.537 -7.850 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.171 -6.884 -10.241 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.192 -5.423 -9.970 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.931 -5.277 -10.314 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.778 -7.648 -8.524 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.608 -6.074 -8.526 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.970 -6.742 -7.005 1.00 0.00 H new ATOM 409 N GLU A 27 4.993 -2.463 -5.919 1.00 0.00 N ATOM 410 CA GLU A 27 4.860 -1.172 -5.252 1.00 0.00 C ATOM 411 C GLU A 27 4.329 -1.363 -3.837 1.00 0.00 C ATOM 412 O GLU A 27 3.269 -1.956 -3.636 1.00 0.00 O ATOM 413 CB GLU A 27 3.918 -0.271 -6.046 1.00 0.00 C ATOM 414 CG GLU A 27 3.760 1.094 -5.380 1.00 0.00 C ATOM 415 CD GLU A 27 2.919 2.014 -6.256 1.00 0.00 C ATOM 416 OE1 GLU A 27 1.688 1.815 -6.316 1.00 0.00 O ATOM 417 OE2 GLU A 27 3.494 2.930 -6.879 1.00 0.00 O ATOM 0 H GLU A 27 4.118 -2.980 -6.009 1.00 0.00 H new ATOM 0 HA GLU A 27 5.841 -0.701 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.302 -0.142 -7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.943 -0.750 -6.134 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.288 0.978 -4.404 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.740 1.539 -5.209 1.00 0.00 H new ATOM 424 N SER A 28 5.072 -0.858 -2.858 1.00 0.00 N ATOM 425 CA SER A 28 4.675 -0.974 -1.456 1.00 0.00 C ATOM 426 C SER A 28 3.955 0.290 -1.005 1.00 0.00 C ATOM 427 O SER A 28 4.283 1.392 -1.444 1.00 0.00 O ATOM 428 CB SER A 28 5.907 -1.207 -0.585 1.00 0.00 C ATOM 429 OG SER A 28 6.052 -2.586 -0.286 1.00 0.00 O ATOM 0 H SER A 28 5.952 -0.364 -3.007 1.00 0.00 H new ATOM 0 HA SER A 28 3.997 -1.821 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.797 -0.845 -1.100 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.819 -0.636 0.339 1.00 0.00 H new ATOM 0 HG SER A 28 6.847 -2.718 0.271 1.00 0.00 H new ATOM 435 N THR A 29 2.971 0.125 -0.128 1.00 0.00 N ATOM 436 CA THR A 29 2.204 1.259 0.378 1.00 0.00 C ATOM 437 C THR A 29 1.721 0.994 1.798 1.00 0.00 C ATOM 438 O THR A 29 1.556 -0.156 2.212 1.00 0.00 O ATOM 439 CB THR A 29 1.012 1.533 -0.532 1.00 0.00 C ATOM 440 OG1 THR A 29 0.323 2.693 -0.093 1.00 0.00 O ATOM 441 CG2 THR A 29 0.063 0.339 -0.554 1.00 0.00 C ATOM 0 H THR A 29 2.686 -0.780 0.247 1.00 0.00 H new ATOM 0 HA THR A 29 2.854 2.134 0.391 1.00 0.00 H new ATOM 0 HB THR A 29 1.382 1.697 -1.544 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.440 2.863 -0.684 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.780 0.556 -1.210 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.592 -0.540 -0.923 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.302 0.146 0.455 1.00 0.00 H new ATOM 449 N TRP A 30 1.498 2.076 2.538 1.00 0.00 N ATOM 450 CA TRP A 30 1.035 1.994 3.915 1.00 0.00 C ATOM 451 C TRP A 30 -0.484 2.026 3.964 1.00 0.00 C ATOM 452 O TRP A 30 -1.103 1.402 4.826 1.00 0.00 O ATOM 453 CB TRP A 30 1.608 3.165 4.699 1.00 0.00 C ATOM 454 CG TRP A 30 3.086 3.038 4.906 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.066 3.824 4.365 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.755 2.047 5.707 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.281 3.370 4.799 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.129 2.290 5.616 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.320 0.982 6.491 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.060 1.505 6.279 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.244 0.190 7.157 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.603 0.448 7.053 1.00 0.00 C ATOM 0 H TRP A 30 1.633 3.029 2.200 1.00 0.00 H new ATOM 0 HA TRP A 30 1.372 1.056 4.356 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.395 4.094 4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.111 3.230 5.667 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.907 4.664 3.705 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.178 3.783 4.546 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.264 0.773 6.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.117 1.712 6.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.902 -0.636 7.763 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.310 -0.178 7.578 1.00 0.00 H new ATOM 473 N GLU A 31 -1.078 2.764 3.034 1.00 0.00 N ATOM 474 CA GLU A 31 -2.529 2.890 2.967 1.00 0.00 C ATOM 475 C GLU A 31 -3.136 1.748 2.159 1.00 0.00 C ATOM 476 O GLU A 31 -2.660 1.417 1.073 1.00 0.00 O ATOM 477 CB GLU A 31 -2.906 4.228 2.336 1.00 0.00 C ATOM 478 CG GLU A 31 -3.151 5.291 3.403 1.00 0.00 C ATOM 479 CD GLU A 31 -4.381 4.936 4.228 1.00 0.00 C ATOM 480 OE1 GLU A 31 -5.507 5.222 3.770 1.00 0.00 O ATOM 481 OE2 GLU A 31 -4.216 4.373 5.330 1.00 0.00 O ATOM 0 H GLU A 31 -0.576 3.285 2.315 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.925 2.843 3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.109 4.556 1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.802 4.107 1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.280 5.372 4.053 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.289 6.264 2.932 1.00 0.00 H new ATOM 488 N LYS A 32 -4.199 1.156 2.697 1.00 0.00 N ATOM 489 CA LYS A 32 -4.893 0.056 2.032 1.00 0.00 C ATOM 490 C LYS A 32 -5.626 0.584 0.797 1.00 0.00 C ATOM 491 O LYS A 32 -6.231 1.655 0.846 1.00 0.00 O ATOM 492 CB LYS A 32 -5.870 -0.586 3.019 1.00 0.00 C ATOM 493 CG LYS A 32 -6.252 -2.005 2.598 1.00 0.00 C ATOM 494 CD LYS A 32 -7.469 -2.501 3.374 1.00 0.00 C ATOM 495 CE LYS A 32 -7.202 -2.503 4.876 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.175 -3.890 5.420 1.00 0.00 N ATOM 0 H LYS A 32 -4.600 1.421 3.596 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.178 -0.699 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.421 -0.610 4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.769 0.026 3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.466 -2.025 1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.410 -2.677 2.768 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.327 -1.865 3.155 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.727 -3.508 3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.250 -2.012 5.079 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.973 -1.925 5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.592 -3.897 6.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.723 -4.518 4.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.191 -4.224 5.470 1.00 0.00 H new ATOM 510 N PRO A 33 -5.556 -0.141 -0.337 1.00 0.00 N ATOM 511 CA PRO A 33 -6.189 0.284 -1.589 1.00 0.00 C ATOM 512 C PRO A 33 -7.659 -0.117 -1.699 1.00 0.00 C ATOM 513 O PRO A 33 -8.071 -0.737 -2.680 1.00 0.00 O ATOM 514 CB PRO A 33 -5.363 -0.407 -2.658 1.00 0.00 C ATOM 515 CG PRO A 33 -4.744 -1.603 -1.999 1.00 0.00 C ATOM 516 CD PRO A 33 -4.862 -1.425 -0.499 1.00 0.00 C ATOM 0 HA PRO A 33 -6.204 1.371 -1.673 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.987 -0.706 -3.500 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.597 0.261 -3.051 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.249 -2.516 -2.315 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.698 -1.700 -2.290 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.425 -2.241 -0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.882 -1.410 -0.022 1.00 0.00 H new