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= -3.85! C(o=-5.4!,f=-17!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -1.6 USER MOD Single : A 18 THR OG1 : rot 26:sc= 0.727 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.31 USER MOD Single : A 21 TYR OH : rot -64:sc= -3.01! USER MOD Single : A 23 ASN :FLIP amide:sc= 0.114 F(o=-0.92,f=0.11) USER MOD Single : A 28 SER OG : rot 180:sc= -0.209 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 1.273 -3.264 9.453 1.00 0.00 N ATOM 248 CA THR A 18 1.036 -4.160 8.329 1.00 0.00 C ATOM 249 C THR A 18 0.898 -3.352 7.047 1.00 0.00 C ATOM 250 O THR A 18 -0.151 -2.762 6.785 1.00 0.00 O ATOM 251 CB THR A 18 -0.227 -4.983 8.570 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.482 -5.083 9.963 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.093 -6.374 7.960 1.00 0.00 C ATOM 0 HA THR A 18 1.882 -4.840 8.232 1.00 0.00 H new ATOM 0 HB THR A 18 -1.064 -4.478 8.088 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.083 -4.316 10.425 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.005 -6.942 8.145 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.069 -6.286 6.886 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.753 -6.890 8.413 1.00 0.00 H new ATOM 261 N TYR A 19 1.958 -3.332 6.248 1.00 0.00 N ATOM 262 CA TYR A 19 1.944 -2.594 4.989 1.00 0.00 C ATOM 263 C TYR A 19 1.663 -3.542 3.837 1.00 0.00 C ATOM 264 O TYR A 19 1.485 -4.742 4.045 1.00 0.00 O ATOM 265 CB TYR A 19 3.257 -1.839 4.769 1.00 0.00 C ATOM 266 CG TYR A 19 4.494 -2.697 4.809 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.986 -3.150 6.018 1.00 0.00 C ATOM 268 CD2 TYR A 19 5.147 -3.019 3.636 1.00 0.00 C ATOM 269 CE1 TYR A 19 6.130 -3.926 6.056 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.293 -3.795 3.671 1.00 0.00 C ATOM 271 CZ TYR A 19 6.778 -4.246 4.881 1.00 0.00 C ATOM 272 OH TYR A 19 7.916 -5.018 4.917 1.00 0.00 O ATOM 0 H TYR A 19 2.834 -3.815 6.447 1.00 0.00 H new ATOM 0 HA TYR A 19 1.148 -1.851 5.036 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.213 -1.335 3.803 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.345 -1.063 5.530 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.476 -2.897 6.936 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.764 -2.665 2.690 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.514 -4.280 7.001 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.805 -4.046 2.754 1.00 0.00 H new ATOM 0 HH TYR A 19 8.249 -5.153 4.005 1.00 0.00 H new ATOM 282 N TYR A 20 1.590 -3.004 2.627 1.00 0.00 N ATOM 283 CA TYR A 20 1.290 -3.831 1.463 1.00 0.00 C ATOM 284 C TYR A 20 2.305 -3.614 0.348 1.00 0.00 C ATOM 285 O TYR A 20 2.943 -2.561 0.273 1.00 0.00 O ATOM 286 CB TYR A 20 -0.125 -3.524 0.979 1.00 0.00 C ATOM 287 CG TYR A 20 -1.092 -3.433 2.128 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.451 -4.578 2.812 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.595 -2.206 2.520 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.314 -4.499 3.893 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.461 -2.126 3.599 1.00 0.00 C ATOM 292 CZ TYR A 20 -2.813 -3.272 4.283 1.00 0.00 C ATOM 293 OH TYR A 20 -3.668 -3.193 5.357 1.00 0.00 O ATOM 0 H TYR A 20 1.732 -2.014 2.426 1.00 0.00 H new ATOM 0 HA TYR A 20 1.353 -4.880 1.752 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.126 -2.585 0.426 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.451 -4.301 0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.059 -5.536 2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.313 -1.311 1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.595 -5.394 4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.859 -1.170 3.904 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.927 -2.259 5.501 1.00 0.00 H new ATOM 303 N TYR A 21 2.453 -4.617 -0.520 1.00 0.00 N ATOM 304 CA TYR A 21 3.396 -4.534 -1.627 1.00 0.00 C ATOM 305 C TYR A 21 2.776 -5.111 -2.892 1.00 0.00 C ATOM 306 O TYR A 21 2.557 -6.317 -2.992 1.00 0.00 O ATOM 307 CB TYR A 21 4.685 -5.297 -1.275 1.00 0.00 C ATOM 308 CG TYR A 21 5.561 -5.617 -2.474 1.00 0.00 C ATOM 309 CD1 TYR A 21 5.290 -6.729 -3.257 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.634 -4.799 -2.793 1.00 0.00 C ATOM 311 CE1 TYR A 21 6.087 -7.023 -4.351 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.431 -5.096 -3.889 1.00 0.00 C ATOM 313 CZ TYR A 21 7.153 -6.206 -4.661 1.00 0.00 C ATOM 314 OH TYR A 21 7.944 -6.499 -5.750 1.00 0.00 O ATOM 0 H TYR A 21 1.931 -5.492 -0.474 1.00 0.00 H new ATOM 0 HA TYR A 21 3.640 -3.487 -1.804 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.262 -4.706 -0.564 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.419 -6.228 -0.774 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.454 -7.368 -3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.849 -3.931 -2.188 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.874 -7.890 -4.959 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.268 -4.460 -4.138 1.00 0.00 H new ATOM 0 HH TYR A 21 8.399 -7.355 -5.603 1.00 0.00 H new ATOM 324 N ASN A 22 2.534 -4.251 -3.872 1.00 0.00 N ATOM 325 CA ASN A 22 1.988 -4.706 -5.136 1.00 0.00 C ATOM 326 C ASN A 22 3.079 -5.468 -5.860 1.00 0.00 C ATOM 327 O ASN A 22 4.160 -4.932 -6.083 1.00 0.00 O ATOM 328 CB ASN A 22 1.522 -3.525 -5.980 1.00 0.00 C ATOM 329 CG ASN A 22 0.870 -4.022 -7.264 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.524 -4.636 -8.107 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.423 -3.758 -7.414 1.00 0.00 N ATOM 0 H ASN A 22 2.706 -3.247 -3.815 1.00 0.00 H new ATOM 0 HA ASN A 22 1.123 -5.346 -4.961 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.813 -2.921 -5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.369 -2.882 -6.219 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.913 -4.067 -8.254 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.926 -3.246 -6.690 1.00 0.00 H new ATOM 338 N ASN A 23 2.813 -6.721 -6.191 1.00 0.00 N ATOM 339 CA ASN A 23 3.801 -7.559 -6.862 1.00 0.00 C ATOM 340 C ASN A 23 3.842 -7.251 -8.344 1.00 0.00 C ATOM 341 O ASN A 23 4.885 -6.898 -8.891 1.00 0.00 O ATOM 342 CB ASN A 23 3.487 -9.043 -6.672 1.00 0.00 C ATOM 343 CG ASN A 23 2.800 -9.302 -5.339 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.477 -9.203 -5.338 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 3.451 -9.587 -4.334 1.00 0.00 N flip ATOM 0 H ASN A 23 1.922 -7.183 -6.007 1.00 0.00 H new ATOM 0 HA ASN A 23 4.771 -7.340 -6.415 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.848 -9.388 -7.485 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.410 -9.621 -6.725 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.468 -9.651 -4.386 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.974 -9.759 -3.449 1.00 0.00 H new ATOM 352 N ARG A 24 2.695 -7.403 -8.995 1.00 0.00 N ATOM 353 CA ARG A 24 2.585 -7.158 -10.427 1.00 0.00 C ATOM 354 C ARG A 24 3.281 -5.856 -10.812 1.00 0.00 C ATOM 355 O ARG A 24 3.763 -5.704 -11.935 1.00 0.00 O ATOM 356 CB ARG A 24 1.115 -7.091 -10.830 1.00 0.00 C ATOM 357 CG ARG A 24 0.646 -8.408 -11.439 1.00 0.00 C ATOM 358 CD ARG A 24 0.628 -9.525 -10.397 1.00 0.00 C ATOM 359 NE ARG A 24 1.503 -10.618 -10.812 1.00 0.00 N ATOM 360 CZ ARG A 24 2.027 -11.465 -9.932 1.00 0.00 C ATOM 361 NH1 ARG A 24 1.252 -12.061 -9.036 1.00 0.00 N ATOM 362 NH2 ARG A 24 3.329 -11.718 -9.949 1.00 0.00 N ATOM 0 H ARG A 24 1.825 -7.696 -8.551 1.00 0.00 H new ATOM 0 HA ARG A 24 3.072 -7.980 -10.953 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.507 -6.855 -9.957 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.969 -6.284 -11.548 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.352 -8.282 -11.858 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.305 -8.686 -12.262 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.953 -9.137 -9.432 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.389 -9.894 -10.267 1.00 0.00 H new ATOM 0 HE ARG A 24 1.717 -10.734 -11.802 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.250 -11.870 -9.021 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.658 -12.710 -8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.928 -11.262 -10.637 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.731 -12.368 -9.274 1.00 0.00 H new ATOM 376 N THR A 25 3.316 -4.916 -9.874 1.00 0.00 N ATOM 377 CA THR A 25 3.935 -3.618 -10.106 1.00 0.00 C ATOM 378 C THR A 25 5.188 -3.445 -9.258 1.00 0.00 C ATOM 379 O THR A 25 6.056 -2.633 -9.578 1.00 0.00 O ATOM 380 CB THR A 25 2.933 -2.517 -9.776 1.00 0.00 C ATOM 381 OG1 THR A 25 2.870 -2.327 -8.371 1.00 0.00 O ATOM 382 CG2 THR A 25 1.541 -2.859 -10.320 1.00 0.00 C ATOM 0 H THR A 25 2.920 -5.031 -8.941 1.00 0.00 H new ATOM 0 HA THR A 25 4.226 -3.556 -11.154 1.00 0.00 H new ATOM 0 HB THR A 25 3.268 -1.595 -10.252 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.226 -1.618 -8.165 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.846 -2.057 -10.071 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.591 -2.972 -11.403 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.195 -3.791 -9.874 1.00 0.00 H new ATOM 390 N LEU A 26 5.274 -4.206 -8.176 1.00 0.00 N ATOM 391 CA LEU A 26 6.416 -4.141 -7.270 1.00 0.00 C ATOM 392 C LEU A 26 6.471 -2.784 -6.587 1.00 0.00 C ATOM 393 O LEU A 26 7.528 -2.158 -6.508 1.00 0.00 O ATOM 394 CB LEU A 26 7.708 -4.411 -8.032 1.00 0.00 C ATOM 395 CG LEU A 26 7.702 -5.824 -8.597 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.365 -5.804 -10.079 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.046 -6.507 -8.353 1.00 0.00 C ATOM 0 H LEU A 26 4.561 -4.882 -7.901 1.00 0.00 H new ATOM 0 HA LEU A 26 6.300 -4.907 -6.503 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.819 -3.689 -8.841 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.563 -4.281 -7.369 1.00 0.00 H new ATOM 0 HG LEU A 26 6.933 -6.398 -8.081 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.365 -6.823 -10.466 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.379 -5.362 -10.222 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.109 -5.213 -10.613 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.021 -7.516 -8.764 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.838 -5.936 -8.839 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.240 -6.557 -7.281 1.00 0.00 H new ATOM 409 N GLU A 27 5.324 -2.340 -6.088 1.00 0.00 N ATOM 410 CA GLU A 27 5.232 -1.055 -5.400 1.00 0.00 C ATOM 411 C GLU A 27 4.693 -1.244 -3.986 1.00 0.00 C ATOM 412 O GLU A 27 3.621 -1.814 -3.793 1.00 0.00 O ATOM 413 CB GLU A 27 4.323 -0.107 -6.177 1.00 0.00 C ATOM 414 CG GLU A 27 4.195 1.238 -5.466 1.00 0.00 C ATOM 415 CD GLU A 27 3.155 2.107 -6.160 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.303 2.358 -7.374 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.194 2.536 -5.487 1.00 0.00 O ATOM 0 H GLU A 27 4.443 -2.850 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 27 6.231 -0.624 -5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.723 0.045 -7.180 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.337 -0.556 -6.292 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.911 1.081 -4.425 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.159 1.747 -5.461 1.00 0.00 H new ATOM 424 N SER A 28 5.446 -0.760 -3.002 1.00 0.00 N ATOM 425 CA SER A 28 5.044 -0.873 -1.601 1.00 0.00 C ATOM 426 C SER A 28 4.314 0.387 -1.157 1.00 0.00 C ATOM 427 O SER A 28 4.468 1.448 -1.763 1.00 0.00 O ATOM 428 CB SER A 28 6.274 -1.099 -0.725 1.00 0.00 C ATOM 429 OG SER A 28 6.482 -2.485 -0.507 1.00 0.00 O ATOM 0 H SER A 28 6.337 -0.286 -3.148 1.00 0.00 H new ATOM 0 HA SER A 28 4.369 -1.723 -1.497 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.152 -0.664 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.146 -0.590 0.230 1.00 0.00 H new ATOM 0 HG SER A 28 7.275 -2.612 0.055 1.00 0.00 H new ATOM 435 N THR A 29 3.518 0.268 -0.098 1.00 0.00 N ATOM 436 CA THR A 29 2.764 1.408 0.419 1.00 0.00 C ATOM 437 C THR A 29 2.243 1.126 1.822 1.00 0.00 C ATOM 438 O THR A 29 2.030 -0.030 2.201 1.00 0.00 O ATOM 439 CB THR A 29 1.597 1.730 -0.509 1.00 0.00 C ATOM 440 OG1 THR A 29 0.945 2.913 -0.074 1.00 0.00 O ATOM 441 CG2 THR A 29 0.603 0.572 -0.554 1.00 0.00 C ATOM 0 H THR A 29 3.378 -0.601 0.417 1.00 0.00 H new ATOM 0 HA THR A 29 3.436 2.265 0.466 1.00 0.00 H new ATOM 0 HB THR A 29 1.989 1.884 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.198 3.115 -0.675 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.220 0.825 -1.222 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.105 -0.324 -0.919 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.214 0.387 0.447 1.00 0.00 H new ATOM 449 N TRP A 30 2.038 2.194 2.587 1.00 0.00 N ATOM 450 CA TRP A 30 1.540 2.088 3.951 1.00 0.00 C ATOM 451 C TRP A 30 0.021 2.146 3.958 1.00 0.00 C ATOM 452 O TRP A 30 -0.634 1.498 4.775 1.00 0.00 O ATOM 453 CB TRP A 30 2.114 3.225 4.783 1.00 0.00 C ATOM 454 CG TRP A 30 3.573 3.041 5.056 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.607 3.777 4.545 1.00 0.00 C ATOM 456 CD2 TRP A 30 4.167 2.036 5.900 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.783 3.276 5.031 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.554 2.218 5.857 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.657 1.003 6.686 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.424 1.406 6.566 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.521 0.185 7.398 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.893 0.384 7.338 1.00 0.00 C ATOM 0 H TRP A 30 2.212 3.151 2.280 1.00 0.00 H new ATOM 0 HA TRP A 30 1.851 1.135 4.379 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.959 4.169 4.261 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.574 3.291 5.728 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.510 4.615 3.870 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.707 3.645 4.805 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.591 0.840 6.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.491 1.565 6.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 4.122 -0.614 8.005 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.553 -0.263 7.897 1.00 0.00 H new ATOM 473 N GLU A 31 -0.534 2.923 3.036 1.00 0.00 N ATOM 474 CA GLU A 31 -1.981 3.065 2.924 1.00 0.00 C ATOM 475 C GLU A 31 -2.548 1.946 2.064 1.00 0.00 C ATOM 476 O GLU A 31 -2.012 1.638 0.998 1.00 0.00 O ATOM 477 CB GLU A 31 -2.325 4.421 2.314 1.00 0.00 C ATOM 478 CG GLU A 31 -2.342 5.516 3.375 1.00 0.00 C ATOM 479 CD GLU A 31 -3.636 5.457 4.174 1.00 0.00 C ATOM 480 OE1 GLU A 31 -4.252 4.371 4.230 1.00 0.00 O ATOM 481 OE2 GLU A 31 -4.034 6.496 4.743 1.00 0.00 O ATOM 0 H GLU A 31 -0.004 3.465 2.354 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.422 3.003 3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.597 4.670 1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.299 4.367 1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.489 5.398 4.043 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.243 6.493 2.901 1.00 0.00 H new ATOM 488 N LYS A 32 -3.635 1.335 2.526 1.00 0.00 N ATOM 489 CA LYS A 32 -4.266 0.247 1.787 1.00 0.00 C ATOM 490 C LYS A 32 -4.990 0.806 0.564 1.00 0.00 C ATOM 491 O LYS A 32 -5.556 1.897 0.616 1.00 0.00 O ATOM 492 CB LYS A 32 -5.243 -0.504 2.692 1.00 0.00 C ATOM 493 CG LYS A 32 -5.850 -1.722 1.980 1.00 0.00 C ATOM 494 CD LYS A 32 -6.866 -2.431 2.872 1.00 0.00 C ATOM 495 CE LYS A 32 -6.204 -2.988 4.128 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.078 -3.988 4.803 1.00 0.00 N ATOM 0 H LYS A 32 -4.095 1.573 3.404 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.500 -0.452 1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.727 -0.830 3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.040 0.170 3.006 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.333 -1.404 1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.058 -2.417 1.703 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.656 -1.734 3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.338 -3.241 2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.253 -3.452 3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.982 -2.173 4.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.600 -4.349 5.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.975 -3.538 5.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.269 -4.777 4.153 1.00 0.00 H new ATOM 510 N PRO A 33 -4.967 0.071 -0.561 1.00 0.00 N ATOM 511 CA PRO A 33 -5.606 0.503 -1.806 1.00 0.00 C ATOM 512 C PRO A 33 -7.084 0.143 -1.880 1.00 0.00 C ATOM 513 O PRO A 33 -7.547 -0.405 -2.882 1.00 0.00 O ATOM 514 CB PRO A 33 -4.819 -0.222 -2.884 1.00 0.00 C ATOM 515 CG PRO A 33 -4.211 -1.424 -2.219 1.00 0.00 C ATOM 516 CD PRO A 33 -4.322 -1.240 -0.721 1.00 0.00 C ATOM 0 HA PRO A 33 -5.589 1.588 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.468 -0.519 -3.707 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.047 0.423 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.727 -2.332 -2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.167 -1.534 -2.513 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.915 -2.033 -0.266 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.342 -1.262 -0.244 1.00 0.00 H new