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= 0.995 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -149:sc= 1.27 (180deg=0) USER MOD Set 2.1: A 22 ASN : amide:sc= -1.72 K(o=-3.3,f=-11!) USER MOD Set 2.2: A 25 THR OG1 : rot 180:sc= -1.61 USER MOD Single : A 18 THR OG1 : rot 29:sc= 0.373 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -90:sc= -2.46! USER MOD Single : A 23 ASN :FLIP amide:sc= -0.103 F(o=-0.95,f=-0.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 247 N THR A 18 1.245 -3.728 9.491 1.00 0.00 N ATOM 248 CA THR A 18 1.051 -4.634 8.369 1.00 0.00 C ATOM 249 C THR A 18 0.826 -3.819 7.104 1.00 0.00 C ATOM 250 O THR A 18 -0.255 -3.267 6.896 1.00 0.00 O ATOM 251 CB THR A 18 -0.142 -5.548 8.628 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.096 -6.043 9.957 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.160 -6.710 7.638 1.00 0.00 C ATOM 0 HA THR A 18 1.938 -5.256 8.247 1.00 0.00 H new ATOM 0 HB THR A 18 -1.055 -4.968 8.494 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.357 -5.392 10.533 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.020 -7.348 7.842 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.230 -6.321 6.622 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.756 -7.291 7.742 1.00 0.00 H new ATOM 261 N TYR A 19 1.849 -3.741 6.264 1.00 0.00 N ATOM 262 CA TYR A 19 1.759 -2.986 5.019 1.00 0.00 C ATOM 263 C TYR A 19 1.503 -3.932 3.863 1.00 0.00 C ATOM 264 O TYR A 19 1.326 -5.133 4.068 1.00 0.00 O ATOM 265 CB TYR A 19 3.025 -2.158 4.776 1.00 0.00 C ATOM 266 CG TYR A 19 4.301 -2.961 4.777 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.847 -3.399 5.967 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.933 -3.249 3.582 1.00 0.00 C ATOM 269 CE1 TYR A 19 6.023 -4.129 5.964 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.109 -3.979 3.578 1.00 0.00 C ATOM 271 CZ TYR A 19 6.649 -4.416 4.769 1.00 0.00 C ATOM 272 OH TYR A 19 7.818 -5.142 4.767 1.00 0.00 O ATOM 0 H TYR A 19 2.751 -4.191 6.421 1.00 0.00 H new ATOM 0 HA TYR A 19 0.925 -2.289 5.098 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.932 -1.646 3.818 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.094 -1.387 5.544 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.356 -3.172 6.902 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.509 -2.904 2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.449 -4.473 6.895 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.602 -4.206 2.644 1.00 0.00 H new ATOM 0 HH TYR A 19 8.129 -5.258 3.845 1.00 0.00 H new ATOM 282 N TYR A 20 1.460 -3.401 2.649 1.00 0.00 N ATOM 283 CA TYR A 20 1.194 -4.242 1.492 1.00 0.00 C ATOM 284 C TYR A 20 2.229 -4.035 0.396 1.00 0.00 C ATOM 285 O TYR A 20 2.940 -3.029 0.378 1.00 0.00 O ATOM 286 CB TYR A 20 -0.207 -3.958 0.975 1.00 0.00 C ATOM 287 CG TYR A 20 -1.218 -3.942 2.088 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.569 -5.122 2.716 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.785 -2.749 2.492 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.491 -5.110 3.749 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.705 -2.734 3.527 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.054 -3.916 4.150 1.00 0.00 C ATOM 293 OH TYR A 20 -3.966 -3.902 5.180 1.00 0.00 O ATOM 0 H TYR A 20 1.603 -2.412 2.442 1.00 0.00 H new ATOM 0 HA TYR A 20 1.262 -5.286 1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.217 -2.997 0.460 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.485 -4.715 0.242 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.124 -6.054 2.401 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.511 -1.827 2.000 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.768 -6.032 4.239 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.148 -1.802 3.846 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.911 -3.046 5.654 1.00 0.00 H new ATOM 303 N TYR A 21 2.313 -5.003 -0.517 1.00 0.00 N ATOM 304 CA TYR A 21 3.272 -4.934 -1.614 1.00 0.00 C ATOM 305 C TYR A 21 2.642 -5.417 -2.912 1.00 0.00 C ATOM 306 O TYR A 21 2.369 -6.605 -3.078 1.00 0.00 O ATOM 307 CB TYR A 21 4.510 -5.784 -1.278 1.00 0.00 C ATOM 308 CG TYR A 21 5.369 -6.131 -2.481 1.00 0.00 C ATOM 309 CD1 TYR A 21 5.045 -7.225 -3.271 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.478 -5.363 -2.794 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.826 -7.546 -4.368 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.258 -5.688 -3.892 1.00 0.00 C ATOM 313 CZ TYR A 21 6.929 -6.776 -4.673 1.00 0.00 C ATOM 314 OH TYR A 21 7.706 -7.097 -5.763 1.00 0.00 O ATOM 0 H TYR A 21 1.730 -5.840 -0.517 1.00 0.00 H new ATOM 0 HA TYR A 21 3.574 -3.895 -1.747 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.120 -5.247 -0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.184 -6.707 -0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.182 -7.827 -3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.735 -4.511 -2.182 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.572 -8.397 -4.983 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.123 -5.090 -4.136 1.00 0.00 H new ATOM 0 HH TYR A 21 8.416 -7.713 -5.488 1.00 0.00 H new ATOM 324 N ASN A 22 2.453 -4.496 -3.849 1.00 0.00 N ATOM 325 CA ASN A 22 1.905 -4.851 -5.148 1.00 0.00 C ATOM 326 C ASN A 22 2.960 -5.657 -5.885 1.00 0.00 C ATOM 327 O ASN A 22 4.065 -5.173 -6.103 1.00 0.00 O ATOM 328 CB ASN A 22 1.549 -3.594 -5.936 1.00 0.00 C ATOM 329 CG ASN A 22 0.873 -3.969 -7.246 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.353 -4.835 -7.979 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.245 -3.318 -7.544 1.00 0.00 N ATOM 0 H ASN A 22 2.670 -3.506 -3.734 1.00 0.00 H new ATOM 0 HA ASN A 22 0.993 -5.436 -5.030 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.887 -2.961 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.450 -3.014 -6.136 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.742 -3.528 -8.410 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.607 -2.608 -6.907 1.00 0.00 H new ATOM 338 N ASN A 23 2.634 -6.896 -6.232 1.00 0.00 N ATOM 339 CA ASN A 23 3.586 -7.775 -6.910 1.00 0.00 C ATOM 340 C ASN A 23 3.720 -7.409 -8.376 1.00 0.00 C ATOM 341 O ASN A 23 4.784 -6.980 -8.825 1.00 0.00 O ATOM 342 CB ASN A 23 3.162 -9.241 -6.808 1.00 0.00 C ATOM 343 CG ASN A 23 2.401 -9.518 -5.520 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.090 -9.322 -5.565 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.988 -9.905 -4.511 1.00 0.00 N flip ATOM 0 H ASN A 23 1.721 -7.316 -6.057 1.00 0.00 H new ATOM 0 HA ASN A 23 4.546 -7.642 -6.411 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.537 -9.499 -7.663 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.044 -9.879 -6.854 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.999 -10.040 -4.529 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.464 -10.091 -3.656 1.00 0.00 H new ATOM 352 N ARG A 24 2.640 -7.605 -9.124 1.00 0.00 N ATOM 353 CA ARG A 24 2.622 -7.325 -10.558 1.00 0.00 C ATOM 354 C ARG A 24 3.379 -6.040 -10.890 1.00 0.00 C ATOM 355 O ARG A 24 3.946 -5.907 -11.976 1.00 0.00 O ATOM 356 CB ARG A 24 1.181 -7.218 -11.049 1.00 0.00 C ATOM 357 CG ARG A 24 0.751 -8.485 -11.787 1.00 0.00 C ATOM 358 CD ARG A 24 0.258 -9.553 -10.814 1.00 0.00 C ATOM 359 NE ARG A 24 -1.125 -9.292 -10.436 1.00 0.00 N ATOM 360 CZ ARG A 24 -2.108 -9.323 -11.328 1.00 0.00 C ATOM 361 NH1 ARG A 24 -2.866 -10.405 -11.447 1.00 0.00 N ATOM 362 NH2 ARG A 24 -2.336 -8.271 -12.103 1.00 0.00 N ATOM 0 H ARG A 24 1.757 -7.960 -8.758 1.00 0.00 H new ATOM 0 HA ARG A 24 3.122 -8.150 -11.065 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.518 -7.045 -10.202 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.083 -6.358 -11.711 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.040 -8.244 -12.497 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.590 -8.875 -12.364 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.337 -10.538 -11.274 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.889 -9.565 -9.925 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.343 -9.080 -9.462 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.694 -11.216 -10.852 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.621 -10.426 -12.133 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.756 -7.437 -12.014 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.091 -8.296 -12.788 1.00 0.00 H new ATOM 376 N THR A 25 3.379 -5.095 -9.957 1.00 0.00 N ATOM 377 CA THR A 25 4.057 -3.823 -10.156 1.00 0.00 C ATOM 378 C THR A 25 5.255 -3.678 -9.224 1.00 0.00 C ATOM 379 O THR A 25 6.134 -2.851 -9.462 1.00 0.00 O ATOM 380 CB THR A 25 3.073 -2.690 -9.909 1.00 0.00 C ATOM 381 OG1 THR A 25 2.834 -2.550 -8.518 1.00 0.00 O ATOM 382 CG2 THR A 25 1.757 -2.946 -10.644 1.00 0.00 C ATOM 0 H THR A 25 2.915 -5.188 -9.053 1.00 0.00 H new ATOM 0 HA THR A 25 4.425 -3.785 -11.181 1.00 0.00 H new ATOM 0 HB THR A 25 3.507 -1.766 -10.292 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.201 -1.818 -8.367 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.068 -2.123 -10.453 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.947 -3.020 -11.715 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.317 -3.878 -10.288 1.00 0.00 H new ATOM 390 N LEU A 26 5.283 -4.475 -8.165 1.00 0.00 N ATOM 391 CA LEU A 26 6.373 -4.423 -7.196 1.00 0.00 C ATOM 392 C LEU A 26 6.388 -3.068 -6.508 1.00 0.00 C ATOM 393 O LEU A 26 7.443 -2.454 -6.336 1.00 0.00 O ATOM 394 CB LEU A 26 7.703 -4.681 -7.896 1.00 0.00 C ATOM 395 CG LEU A 26 7.723 -6.077 -8.503 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.417 -6.014 -9.994 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.068 -6.754 -8.255 1.00 0.00 C ATOM 0 H LEU A 26 4.564 -5.166 -7.953 1.00 0.00 H new ATOM 0 HA LEU A 26 6.221 -5.195 -6.442 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.861 -3.936 -8.676 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.522 -4.575 -7.184 1.00 0.00 H new ATOM 0 HG LEU A 26 6.950 -6.674 -8.019 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.435 -7.020 -10.412 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.430 -5.576 -10.145 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.166 -5.400 -10.494 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.061 -7.750 -8.697 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.863 -6.162 -8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.243 -6.834 -7.182 1.00 0.00 H new ATOM 409 N GLU A 27 5.205 -2.605 -6.122 1.00 0.00 N ATOM 410 CA GLU A 27 5.062 -1.314 -5.453 1.00 0.00 C ATOM 411 C GLU A 27 4.511 -1.495 -4.044 1.00 0.00 C ATOM 412 O GLU A 27 3.389 -1.969 -3.863 1.00 0.00 O ATOM 413 CB GLU A 27 4.133 -0.414 -6.262 1.00 0.00 C ATOM 414 CG GLU A 27 4.096 1.000 -5.690 1.00 0.00 C ATOM 415 CD GLU A 27 3.336 1.926 -6.631 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.820 2.155 -7.759 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.258 2.419 -6.238 1.00 0.00 O ATOM 0 H GLU A 27 4.327 -3.105 -6.261 1.00 0.00 H new ATOM 0 HA GLU A 27 6.045 -0.849 -5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.467 -0.381 -7.299 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.127 -0.834 -6.265 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.618 0.992 -4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.111 1.369 -5.546 1.00 0.00 H new ATOM 424 N SER A 28 5.307 -1.114 -3.049 1.00 0.00 N ATOM 425 CA SER A 28 4.902 -1.230 -1.649 1.00 0.00 C ATOM 426 C SER A 28 4.136 0.016 -1.222 1.00 0.00 C ATOM 427 O SER A 28 4.346 1.101 -1.764 1.00 0.00 O ATOM 428 CB SER A 28 6.156 -1.420 -0.774 1.00 0.00 C ATOM 429 OG SER A 28 6.552 -0.191 -0.183 1.00 0.00 O ATOM 0 H SER A 28 6.238 -0.721 -3.185 1.00 0.00 H new ATOM 0 HA SER A 28 4.247 -2.092 -1.527 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.953 -2.154 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.971 -1.816 -1.380 1.00 0.00 H new ATOM 0 HG SER A 28 7.349 -0.335 0.369 1.00 0.00 H new ATOM 435 N THR A 29 3.247 -0.141 -0.244 1.00 0.00 N ATOM 436 CA THR A 29 2.457 0.983 0.250 1.00 0.00 C ATOM 437 C THR A 29 2.009 0.752 1.687 1.00 0.00 C ATOM 438 O THR A 29 1.843 -0.389 2.132 1.00 0.00 O ATOM 439 CB THR A 29 1.240 1.212 -0.644 1.00 0.00 C ATOM 440 OG1 THR A 29 0.589 2.417 -0.271 1.00 0.00 O ATOM 441 CG2 THR A 29 0.264 0.044 -0.556 1.00 0.00 C ATOM 0 H THR A 29 3.057 -1.030 0.219 1.00 0.00 H new ATOM 0 HA THR A 29 3.089 1.870 0.227 1.00 0.00 H new ATOM 0 HB THR A 29 1.584 1.288 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.190 2.560 -0.848 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.592 0.236 -1.203 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.762 -0.871 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.077 -0.068 0.473 1.00 0.00 H new ATOM 449 N TRP A 30 1.820 1.856 2.402 1.00 0.00 N ATOM 450 CA TRP A 30 1.393 1.826 3.794 1.00 0.00 C ATOM 451 C TRP A 30 -0.118 1.958 3.886 1.00 0.00 C ATOM 452 O TRP A 30 -0.748 1.410 4.791 1.00 0.00 O ATOM 453 CB TRP A 30 2.043 2.983 4.535 1.00 0.00 C ATOM 454 CG TRP A 30 3.506 2.775 4.760 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.535 3.479 4.199 1.00 0.00 C ATOM 456 CD2 TRP A 30 4.107 1.785 5.613 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.718 2.976 4.670 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.494 1.944 5.530 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.601 0.783 6.437 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.370 1.138 6.241 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.468 -0.029 7.150 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.840 0.148 7.053 1.00 0.00 C ATOM 0 H TRP A 30 1.959 2.796 2.032 1.00 0.00 H new ATOM 0 HA TRP A 30 1.692 0.877 4.239 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.894 3.902 3.968 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.547 3.118 5.496 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.432 4.296 3.500 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.641 3.326 4.412 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.534 0.639 6.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.438 1.278 6.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 4.072 -0.806 7.787 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.502 -0.493 7.616 1.00 0.00 H new ATOM 473 N GLU A 31 -0.689 2.705 2.951 1.00 0.00 N ATOM 474 CA GLU A 31 -2.129 2.934 2.927 1.00 0.00 C ATOM 475 C GLU A 31 -2.831 1.850 2.114 1.00 0.00 C ATOM 476 O GLU A 31 -2.518 1.633 0.944 1.00 0.00 O ATOM 477 CB GLU A 31 -2.420 4.321 2.329 1.00 0.00 C ATOM 478 CG GLU A 31 -3.916 4.537 2.109 1.00 0.00 C ATOM 479 CD GLU A 31 -4.673 4.380 3.422 1.00 0.00 C ATOM 480 OE1 GLU A 31 -4.170 4.858 4.461 1.00 0.00 O ATOM 481 OE2 GLU A 31 -5.768 3.779 3.409 1.00 0.00 O ATOM 0 H GLU A 31 -0.177 3.164 2.198 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.510 2.895 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.035 5.093 2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.893 4.426 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.090 5.531 1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.290 3.820 1.378 1.00 0.00 H new ATOM 488 N LYS A 32 -3.792 1.184 2.746 1.00 0.00 N ATOM 489 CA LYS A 32 -4.563 0.130 2.089 1.00 0.00 C ATOM 490 C LYS A 32 -5.298 0.718 0.885 1.00 0.00 C ATOM 491 O LYS A 32 -5.889 1.793 0.979 1.00 0.00 O ATOM 492 CB LYS A 32 -5.551 -0.468 3.088 1.00 0.00 C ATOM 493 CG LYS A 32 -5.907 -1.915 2.740 1.00 0.00 C ATOM 494 CD LYS A 32 -7.110 -2.396 3.546 1.00 0.00 C ATOM 495 CE LYS A 32 -6.749 -2.579 5.018 1.00 0.00 C ATOM 496 NZ LYS A 32 -6.640 -4.020 5.376 1.00 0.00 N ATOM 0 H LYS A 32 -4.057 1.355 3.716 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.898 -0.660 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.123 -0.430 4.090 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.459 0.135 3.107 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.125 -1.993 1.675 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.051 -2.561 2.938 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.924 -1.676 3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.472 -3.340 3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.804 -2.078 5.227 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.506 -2.104 5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.916 -4.153 6.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.269 -4.578 4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.658 -4.337 5.244 1.00 0.00 H new ATOM 510 N PRO A 33 -5.252 0.036 -0.275 1.00 0.00 N ATOM 511 CA PRO A 33 -5.897 0.515 -1.502 1.00 0.00 C ATOM 512 C PRO A 33 -7.373 0.139 -1.584 1.00 0.00 C ATOM 513 O PRO A 33 -7.835 -0.374 -2.604 1.00 0.00 O ATOM 514 CB PRO A 33 -5.105 -0.158 -2.610 1.00 0.00 C ATOM 515 CG PRO A 33 -4.503 -1.390 -2.000 1.00 0.00 C ATOM 516 CD PRO A 33 -4.579 -1.252 -0.492 1.00 0.00 C ATOM 0 HA PRO A 33 -5.890 1.603 -1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.750 -0.414 -3.450 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.330 0.506 -2.994 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.041 -2.279 -2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.468 -1.507 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.140 -2.073 -0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.586 -1.262 -0.042 1.00 0.00 H new