USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=10 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=-0.000757 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -140:sc= 1.05 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 32:sc= 0.393 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -130:sc= -3.44! USER MOD Single : A 22 ASN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 23 ASN :FLIP amide:sc= 0.0582 F(o=-0.87,f=0.058) USER MOD Single : A 25 THR OG1 : rot -150:sc= -0.85 USER MOD Single : A 28 SER OG : rot 180:sc= -0.196 USER MOD Single : A 29 THR OG1 : rot 180:sc=-0.00216 USER MOD ----------------------------------------------------------------- ATOM 247 N THR A 18 1.168 -3.672 9.781 1.00 0.00 N ATOM 248 CA THR A 18 0.975 -4.551 8.636 1.00 0.00 C ATOM 249 C THR A 18 0.747 -3.721 7.380 1.00 0.00 C ATOM 250 O THR A 18 -0.352 -3.216 7.151 1.00 0.00 O ATOM 251 CB THR A 18 -0.219 -5.472 8.878 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.178 -5.981 10.202 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.227 -6.622 7.875 1.00 0.00 C ATOM 0 HA THR A 18 1.868 -5.161 8.502 1.00 0.00 H new ATOM 0 HB THR A 18 -1.133 -4.894 8.745 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.231 -5.317 10.795 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.086 -7.265 8.066 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.291 -6.222 6.863 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.690 -7.201 7.978 1.00 0.00 H new ATOM 261 N TYR A 19 1.788 -3.587 6.565 1.00 0.00 N ATOM 262 CA TYR A 19 1.690 -2.819 5.326 1.00 0.00 C ATOM 263 C TYR A 19 1.406 -3.755 4.166 1.00 0.00 C ATOM 264 O TYR A 19 1.273 -4.963 4.359 1.00 0.00 O ATOM 265 CB TYR A 19 2.963 -2.006 5.071 1.00 0.00 C ATOM 266 CG TYR A 19 4.234 -2.821 5.060 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.806 -3.235 6.248 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.837 -3.140 3.857 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.978 -3.972 6.233 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.008 -3.877 3.843 1.00 0.00 C ATOM 271 CZ TYR A 19 6.574 -4.289 5.031 1.00 0.00 C ATOM 272 OH TYR A 19 7.739 -5.022 5.016 1.00 0.00 O ATOM 0 H TYR A 19 2.706 -3.997 6.738 1.00 0.00 H new ATOM 0 HA TYR A 19 0.867 -2.111 5.422 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.866 -1.494 4.114 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.047 -1.236 5.838 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.339 -2.984 7.189 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.394 -2.814 2.928 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.424 -4.298 7.161 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.478 -4.129 2.904 1.00 0.00 H new ATOM 0 HH TYR A 19 8.027 -5.160 4.089 1.00 0.00 H new ATOM 282 N TYR A 20 1.288 -3.204 2.965 1.00 0.00 N ATOM 283 CA TYR A 20 0.989 -4.029 1.801 1.00 0.00 C ATOM 284 C TYR A 20 2.044 -3.864 0.719 1.00 0.00 C ATOM 285 O TYR A 20 2.792 -2.883 0.707 1.00 0.00 O ATOM 286 CB TYR A 20 -0.390 -3.670 1.262 1.00 0.00 C ATOM 287 CG TYR A 20 -1.417 -3.571 2.355 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.918 -4.721 2.936 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.854 -2.332 2.787 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.856 -4.632 3.950 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.790 -2.244 3.803 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.287 -3.394 4.379 1.00 0.00 C ATOM 293 OH TYR A 20 -4.216 -3.305 5.390 1.00 0.00 O ATOM 0 H TYR A 20 1.392 -2.208 2.772 1.00 0.00 H new ATOM 0 HA TYR A 20 0.996 -5.075 2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.335 -2.720 0.730 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.703 -4.423 0.538 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.578 -5.689 2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.465 -1.433 2.332 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.249 -5.530 4.404 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.130 -1.277 4.144 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.074 -2.476 5.893 1.00 0.00 H new ATOM 303 N TYR A 21 2.102 -4.834 -0.195 1.00 0.00 N ATOM 304 CA TYR A 21 3.070 -4.800 -1.284 1.00 0.00 C ATOM 305 C TYR A 21 2.438 -5.302 -2.579 1.00 0.00 C ATOM 306 O TYR A 21 2.210 -6.500 -2.737 1.00 0.00 O ATOM 307 CB TYR A 21 4.290 -5.665 -0.930 1.00 0.00 C ATOM 308 CG TYR A 21 5.186 -5.970 -2.116 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.900 -7.046 -2.943 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.288 -5.174 -2.384 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.712 -7.325 -4.029 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.100 -5.455 -3.470 1.00 0.00 C ATOM 313 CZ TYR A 21 6.810 -6.529 -4.286 1.00 0.00 C ATOM 314 OH TYR A 21 7.618 -6.805 -5.366 1.00 0.00 O ATOM 0 H TYR A 21 1.490 -5.650 -0.200 1.00 0.00 H new ATOM 0 HA TYR A 21 3.391 -3.768 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.876 -5.156 -0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.945 -6.603 -0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.041 -7.668 -2.739 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.514 -4.333 -1.745 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.487 -8.162 -4.673 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.959 -4.834 -3.678 1.00 0.00 H new ATOM 0 HH TYR A 21 8.554 -6.826 -5.077 1.00 0.00 H new ATOM 324 N ASN A 22 2.192 -4.397 -3.521 1.00 0.00 N ATOM 325 CA ASN A 22 1.635 -4.800 -4.805 1.00 0.00 C ATOM 326 C ASN A 22 2.716 -5.566 -5.548 1.00 0.00 C ATOM 327 O ASN A 22 3.800 -5.035 -5.776 1.00 0.00 O ATOM 328 CB ASN A 22 1.186 -3.585 -5.624 1.00 0.00 C ATOM 329 CG ASN A 22 0.081 -3.974 -6.595 1.00 0.00 C ATOM 330 OD1 ASN A 22 0.375 -4.903 -7.494 1.00 0.00 O flip ATOM 331 ND2 ASN A 22 -1.027 -3.441 -6.533 1.00 0.00 N flip ATOM 0 H ASN A 22 2.366 -3.397 -3.422 1.00 0.00 H new ATOM 0 HA ASN A 22 0.754 -5.422 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.831 -2.800 -4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.034 -3.177 -6.174 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.212 -2.730 -5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.760 -3.711 -7.189 1.00 0.00 H new ATOM 338 N ASN A 23 2.441 -6.819 -5.883 1.00 0.00 N ATOM 339 CA ASN A 23 3.424 -7.661 -6.563 1.00 0.00 C ATOM 340 C ASN A 23 3.523 -7.303 -8.034 1.00 0.00 C ATOM 341 O ASN A 23 4.581 -6.899 -8.515 1.00 0.00 O ATOM 342 CB ASN A 23 3.065 -9.142 -6.444 1.00 0.00 C ATOM 343 CG ASN A 23 2.338 -9.439 -5.143 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.018 -9.324 -5.174 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.957 -9.769 -4.131 1.00 0.00 N flip ATOM 0 H ASN A 23 1.549 -7.277 -5.697 1.00 0.00 H new ATOM 0 HA ASN A 23 4.383 -7.482 -6.077 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.438 -9.434 -7.287 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.973 -9.743 -6.499 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.974 -9.844 -4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.453 -9.968 -3.267 1.00 0.00 H new ATOM 352 N ARG A 24 2.414 -7.477 -8.749 1.00 0.00 N ATOM 353 CA ARG A 24 2.357 -7.198 -10.184 1.00 0.00 C ATOM 354 C ARG A 24 3.138 -5.933 -10.538 1.00 0.00 C ATOM 355 O ARG A 24 3.687 -5.816 -11.635 1.00 0.00 O ATOM 356 CB ARG A 24 0.903 -7.043 -10.626 1.00 0.00 C ATOM 357 CG ARG A 24 0.435 -8.252 -11.435 1.00 0.00 C ATOM 358 CD ARG A 24 0.388 -9.515 -10.579 1.00 0.00 C ATOM 359 NE ARG A 24 1.047 -10.615 -11.273 1.00 0.00 N ATOM 360 CZ ARG A 24 0.417 -11.343 -12.190 1.00 0.00 C ATOM 361 NH1 ARG A 24 -0.617 -10.835 -12.848 1.00 0.00 N ATOM 362 NH2 ARG A 24 0.820 -12.580 -12.450 1.00 0.00 N ATOM 0 H ARG A 24 1.535 -7.813 -8.355 1.00 0.00 H new ATOM 0 HA ARG A 24 2.814 -8.038 -10.707 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.266 -6.920 -9.750 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.798 -6.139 -11.226 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.554 -8.054 -11.847 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.107 -8.408 -12.279 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.877 -9.333 -9.622 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.647 -9.779 -10.363 1.00 0.00 H new ATOM 0 HE ARG A 24 2.018 -10.832 -11.049 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.930 -9.884 -12.651 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.099 -11.395 -13.551 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.614 -12.974 -11.946 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.335 -13.137 -13.154 1.00 0.00 H new ATOM 376 N THR A 25 3.176 -4.989 -9.605 1.00 0.00 N ATOM 377 CA THR A 25 3.875 -3.730 -9.808 1.00 0.00 C ATOM 378 C THR A 25 5.086 -3.620 -8.888 1.00 0.00 C ATOM 379 O THR A 25 5.999 -2.835 -9.142 1.00 0.00 O ATOM 380 CB THR A 25 2.921 -2.573 -9.536 1.00 0.00 C ATOM 381 OG1 THR A 25 2.795 -2.369 -8.137 1.00 0.00 O ATOM 382 CG2 THR A 25 1.546 -2.838 -10.152 1.00 0.00 C ATOM 0 H THR A 25 2.726 -5.075 -8.694 1.00 0.00 H new ATOM 0 HA THR A 25 4.225 -3.691 -10.840 1.00 0.00 H new ATOM 0 HB THR A 25 3.333 -1.675 -9.997 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.905 -2.011 -7.937 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.885 -1.997 -9.943 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.648 -2.960 -11.230 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.124 -3.746 -9.722 1.00 0.00 H new ATOM 390 N LEU A 26 5.077 -4.397 -7.813 1.00 0.00 N ATOM 391 CA LEU A 26 6.163 -4.382 -6.840 1.00 0.00 C ATOM 392 C LEU A 26 6.206 -3.035 -6.138 1.00 0.00 C ATOM 393 O LEU A 26 7.277 -2.472 -5.905 1.00 0.00 O ATOM 394 CB LEU A 26 7.493 -4.671 -7.525 1.00 0.00 C ATOM 395 CG LEU A 26 7.480 -6.057 -8.160 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.203 -5.956 -9.654 1.00 0.00 C ATOM 397 CD2 LEU A 26 8.798 -6.781 -7.902 1.00 0.00 C ATOM 0 H LEU A 26 4.325 -5.050 -7.591 1.00 0.00 H new ATOM 0 HA LEU A 26 5.986 -5.160 -6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.686 -3.917 -8.288 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.304 -4.605 -6.799 1.00 0.00 H new ATOM 0 HG LEU A 26 6.680 -6.638 -7.702 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.197 -6.954 -10.091 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.233 -5.485 -9.813 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.980 -5.357 -10.128 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.767 -7.768 -8.364 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.619 -6.206 -8.330 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.950 -6.887 -6.828 1.00 0.00 H new ATOM 409 N GLU A 27 5.027 -2.525 -5.805 1.00 0.00 N ATOM 410 CA GLU A 27 4.908 -1.237 -5.128 1.00 0.00 C ATOM 411 C GLU A 27 4.375 -1.424 -3.712 1.00 0.00 C ATOM 412 O GLU A 27 3.256 -1.897 -3.517 1.00 0.00 O ATOM 413 CB GLU A 27 3.978 -0.320 -5.919 1.00 0.00 C ATOM 414 CG GLU A 27 3.782 1.017 -5.208 1.00 0.00 C ATOM 415 CD GLU A 27 3.184 2.039 -6.167 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.660 2.124 -7.318 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.242 2.753 -5.765 1.00 0.00 O ATOM 0 H GLU A 27 4.136 -2.984 -5.993 1.00 0.00 H new ATOM 0 HA GLU A 27 5.896 -0.781 -5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.391 -0.149 -6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.012 -0.807 -6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.126 0.887 -4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.737 1.379 -4.828 1.00 0.00 H new ATOM 424 N SER A 28 5.182 -1.041 -2.726 1.00 0.00 N ATOM 425 CA SER A 28 4.789 -1.159 -1.322 1.00 0.00 C ATOM 426 C SER A 28 4.126 0.128 -0.855 1.00 0.00 C ATOM 427 O SER A 28 4.415 1.206 -1.375 1.00 0.00 O ATOM 428 CB SER A 28 6.013 -1.459 -0.460 1.00 0.00 C ATOM 429 OG SER A 28 6.068 -2.839 -0.135 1.00 0.00 O ATOM 0 H SER A 28 6.111 -0.647 -2.872 1.00 0.00 H new ATOM 0 HA SER A 28 4.077 -1.978 -1.223 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.919 -1.169 -0.992 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.975 -0.866 0.454 1.00 0.00 H new ATOM 0 HG SER A 28 6.859 -3.014 0.416 1.00 0.00 H new ATOM 435 N THR A 29 3.234 0.015 0.126 1.00 0.00 N ATOM 436 CA THR A 29 2.536 1.185 0.647 1.00 0.00 C ATOM 437 C THR A 29 1.999 0.929 2.051 1.00 0.00 C ATOM 438 O THR A 29 1.787 -0.218 2.455 1.00 0.00 O ATOM 439 CB THR A 29 1.388 1.568 -0.284 1.00 0.00 C ATOM 440 OG1 THR A 29 0.830 2.809 0.121 1.00 0.00 O ATOM 441 CG2 THR A 29 0.309 0.490 -0.294 1.00 0.00 C ATOM 0 H THR A 29 2.980 -0.866 0.572 1.00 0.00 H new ATOM 0 HA THR A 29 3.250 2.006 0.700 1.00 0.00 H new ATOM 0 HB THR A 29 1.785 1.663 -1.295 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.095 3.050 -0.481 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.497 0.788 -0.965 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.738 -0.451 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.087 0.362 0.714 1.00 0.00 H new ATOM 449 N TRP A 30 1.785 2.017 2.785 1.00 0.00 N ATOM 450 CA TRP A 30 1.275 1.952 4.146 1.00 0.00 C ATOM 451 C TRP A 30 -0.245 2.025 4.145 1.00 0.00 C ATOM 452 O TRP A 30 -0.909 1.413 4.982 1.00 0.00 O ATOM 453 CB TRP A 30 1.846 3.114 4.947 1.00 0.00 C ATOM 454 CG TRP A 30 3.313 2.962 5.204 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.327 3.726 4.692 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.938 1.969 6.042 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.517 3.255 5.172 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.318 2.189 5.994 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.457 0.920 6.823 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.213 1.397 6.696 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.344 0.123 7.529 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.711 0.360 7.468 1.00 0.00 C ATOM 0 H TRP A 30 1.960 2.965 2.452 1.00 0.00 H new ATOM 0 HA TRP A 30 1.577 1.007 4.599 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.669 4.045 4.409 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.319 3.190 5.898 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.207 4.563 4.020 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.430 3.649 4.945 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.396 0.729 6.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.276 1.583 6.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.969 -0.690 8.132 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.389 -0.269 8.026 1.00 0.00 H new ATOM 473 N GLU A 31 -0.790 2.781 3.197 1.00 0.00 N ATOM 474 CA GLU A 31 -2.236 2.942 3.078 1.00 0.00 C ATOM 475 C GLU A 31 -2.843 1.749 2.349 1.00 0.00 C ATOM 476 O GLU A 31 -2.316 1.294 1.335 1.00 0.00 O ATOM 477 CB GLU A 31 -2.561 4.231 2.313 1.00 0.00 C ATOM 478 CG GLU A 31 -2.515 5.473 3.215 1.00 0.00 C ATOM 479 CD GLU A 31 -2.487 6.734 2.360 1.00 0.00 C ATOM 480 OE1 GLU A 31 -1.547 6.884 1.551 1.00 0.00 O ATOM 481 OE2 GLU A 31 -3.404 7.569 2.500 1.00 0.00 O ATOM 0 H GLU A 31 -0.251 3.293 2.498 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.662 3.001 4.080 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.852 4.353 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.552 4.146 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.384 5.488 3.872 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.633 5.437 3.854 1.00 0.00 H new ATOM 488 N LYS A 32 -3.956 1.251 2.875 1.00 0.00 N ATOM 489 CA LYS A 32 -4.646 0.110 2.281 1.00 0.00 C ATOM 490 C LYS A 32 -5.485 0.565 1.089 1.00 0.00 C ATOM 491 O LYS A 32 -6.161 1.591 1.156 1.00 0.00 O ATOM 492 CB LYS A 32 -5.546 -0.548 3.325 1.00 0.00 C ATOM 493 CG LYS A 32 -6.087 -1.891 2.833 1.00 0.00 C ATOM 494 CD LYS A 32 -7.325 -2.312 3.617 1.00 0.00 C ATOM 495 CE LYS A 32 -7.007 -2.514 5.096 1.00 0.00 C ATOM 496 NZ LYS A 32 -6.663 -3.934 5.388 1.00 0.00 N ATOM 0 H LYS A 32 -4.402 1.620 3.715 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.905 -0.612 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.986 -0.697 4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.378 0.116 3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.332 -1.820 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.315 -2.654 2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.100 -1.553 3.511 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.724 -3.236 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.175 -1.870 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.864 -2.214 5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.090 -4.216 6.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.029 -4.543 4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.630 -4.036 5.446 1.00 0.00 H new ATOM 510 N PRO A 33 -5.458 -0.196 -0.019 1.00 0.00 N ATOM 511 CA PRO A 33 -6.228 0.130 -1.219 1.00 0.00 C ATOM 512 C PRO A 33 -7.668 -0.347 -1.096 1.00 0.00 C ATOM 513 O PRO A 33 -7.954 -1.299 -0.371 1.00 0.00 O ATOM 514 CB PRO A 33 -5.485 -0.590 -2.337 1.00 0.00 C ATOM 515 CG PRO A 33 -4.749 -1.720 -1.683 1.00 0.00 C ATOM 516 CD PRO A 33 -4.689 -1.438 -0.196 1.00 0.00 C ATOM 0 HA PRO A 33 -6.300 1.203 -1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.179 -0.961 -3.091 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.794 0.084 -2.844 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.257 -2.666 -1.872 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.744 -1.810 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.121 -2.256 0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.660 -1.318 0.143 1.00 0.00 H new