USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 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 Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -18:sc= 0.477 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -1.3 K(o=-1.3,f=-5.7!) USER MOD Single : A 73 SER OG : rot 66:sc= 1.01 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 241 N ALA A 59 -1.589 2.627 0.026 1.00 0.00 N ATOM 242 CA ALA A 59 -1.353 3.697 -0.987 1.00 0.00 C ATOM 243 C ALA A 59 0.127 4.094 -1.023 1.00 0.00 C ATOM 244 O ALA A 59 0.696 4.318 -2.072 1.00 0.00 O ATOM 245 CB ALA A 59 -2.206 4.873 -0.513 1.00 0.00 C ATOM 0 HA ALA A 59 -1.613 3.372 -1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -2.091 5.708 -1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.253 4.572 -0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -1.883 5.179 0.482 1.00 0.00 H new ATOM 251 N MET A 60 0.747 4.197 0.120 1.00 0.00 N ATOM 252 CA MET A 60 2.184 4.597 0.165 1.00 0.00 C ATOM 253 C MET A 60 3.038 3.431 0.681 1.00 0.00 C ATOM 254 O MET A 60 2.525 2.459 1.201 1.00 0.00 O ATOM 255 CB MET A 60 2.196 5.794 1.133 1.00 0.00 C ATOM 256 CG MET A 60 3.582 5.995 1.764 1.00 0.00 C ATOM 257 SD MET A 60 4.690 6.786 0.571 1.00 0.00 S ATOM 258 CE MET A 60 5.465 7.947 1.725 1.00 0.00 C ATOM 0 H MET A 60 0.319 4.021 1.029 1.00 0.00 H new ATOM 0 HA MET A 60 2.599 4.858 -0.809 1.00 0.00 H new ATOM 0 HB2 MET A 60 1.904 6.698 0.599 1.00 0.00 H new ATOM 0 HB3 MET A 60 1.457 5.635 1.919 1.00 0.00 H new ATOM 0 HG2 MET A 60 3.498 6.610 2.660 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.993 5.034 2.075 1.00 0.00 H new ATOM 0 HE1 MET A 60 6.200 8.552 1.194 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.702 8.597 2.154 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.959 7.392 2.522 1.00 0.00 H new ATOM 268 N SER A 61 4.340 3.526 0.537 1.00 0.00 N ATOM 269 CA SER A 61 5.256 2.438 1.013 1.00 0.00 C ATOM 270 C SER A 61 5.225 1.248 0.053 1.00 0.00 C ATOM 271 O SER A 61 6.252 0.760 -0.374 1.00 0.00 O ATOM 272 CB SER A 61 4.751 2.037 2.403 1.00 0.00 C ATOM 273 OG SER A 61 5.861 1.867 3.276 1.00 0.00 O ATOM 0 H SER A 61 4.812 4.320 0.105 1.00 0.00 H new ATOM 0 HA SER A 61 6.291 2.777 1.054 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.081 2.802 2.794 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.177 1.112 2.341 1.00 0.00 H new ATOM 0 HG SER A 61 5.541 1.612 4.166 1.00 0.00 H new ATOM 279 N THR A 62 4.062 0.772 -0.297 1.00 0.00 N ATOM 280 CA THR A 62 3.995 -0.386 -1.235 1.00 0.00 C ATOM 281 C THR A 62 2.617 -0.457 -1.903 1.00 0.00 C ATOM 282 O THR A 62 1.719 -1.115 -1.421 1.00 0.00 O ATOM 283 CB THR A 62 4.243 -1.617 -0.360 1.00 0.00 C ATOM 284 OG1 THR A 62 5.528 -1.518 0.240 1.00 0.00 O ATOM 285 CG2 THR A 62 4.179 -2.882 -1.219 1.00 0.00 C ATOM 0 H THR A 62 3.162 1.130 0.022 1.00 0.00 H new ATOM 0 HA THR A 62 4.724 -0.308 -2.041 1.00 0.00 H new ATOM 0 HB THR A 62 3.479 -1.669 0.416 1.00 0.00 H new ATOM 0 HG1 THR A 62 6.065 -0.856 -0.244 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.356 -3.756 -0.593 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.194 -2.959 -1.680 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.941 -2.833 -1.997 1.00 0.00 H new ATOM 293 N TYR A 63 2.456 0.219 -3.012 1.00 0.00 N ATOM 294 CA TYR A 63 1.147 0.205 -3.741 1.00 0.00 C ATOM 295 C TYR A 63 0.597 -1.224 -3.854 1.00 0.00 C ATOM 296 O TYR A 63 0.834 -1.901 -4.833 1.00 0.00 O ATOM 297 CB TYR A 63 1.484 0.739 -5.136 1.00 0.00 C ATOM 298 CG TYR A 63 0.605 1.922 -5.468 1.00 0.00 C ATOM 299 CD1 TYR A 63 -0.719 1.719 -5.877 1.00 0.00 C ATOM 300 CD2 TYR A 63 1.118 3.221 -5.375 1.00 0.00 C ATOM 301 CE1 TYR A 63 -1.530 2.816 -6.192 1.00 0.00 C ATOM 302 CE2 TYR A 63 0.306 4.319 -5.689 1.00 0.00 C ATOM 303 CZ TYR A 63 -1.017 4.116 -6.097 1.00 0.00 C ATOM 304 OH TYR A 63 -1.816 5.198 -6.408 1.00 0.00 O ATOM 0 H TYR A 63 3.182 0.786 -3.450 1.00 0.00 H new ATOM 0 HA TYR A 63 0.388 0.796 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 63 2.533 1.033 -5.177 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.344 -0.047 -5.878 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.114 0.717 -5.949 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.140 3.377 -5.061 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.551 2.660 -6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 63 0.701 5.321 -5.616 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.306 6.026 -6.288 1.00 0.00 H new ATOM 314 N THR A 64 -0.141 -1.675 -2.869 1.00 0.00 N ATOM 315 CA THR A 64 -0.714 -3.058 -2.918 1.00 0.00 C ATOM 316 C THR A 64 0.289 -4.038 -3.535 1.00 0.00 C ATOM 317 O THR A 64 0.139 -4.463 -4.664 1.00 0.00 O ATOM 318 CB THR A 64 -1.959 -2.939 -3.799 1.00 0.00 C ATOM 319 OG1 THR A 64 -2.915 -2.107 -3.156 1.00 0.00 O ATOM 320 CG2 THR A 64 -2.558 -4.327 -4.031 1.00 0.00 C ATOM 0 H THR A 64 -0.372 -1.143 -2.030 1.00 0.00 H new ATOM 0 HA THR A 64 -0.949 -3.438 -1.924 1.00 0.00 H new ATOM 0 HB THR A 64 -1.685 -2.501 -4.759 1.00 0.00 H new ATOM 0 HG1 THR A 64 -3.712 -2.029 -3.720 1.00 0.00 H new ATOM 0 HG21 THR A 64 -3.445 -4.240 -4.659 1.00 0.00 H new ATOM 0 HG22 THR A 64 -1.824 -4.962 -4.526 1.00 0.00 H new ATOM 0 HG23 THR A 64 -2.833 -4.769 -3.073 1.00 0.00 H new ATOM 328 N GLY A 65 1.318 -4.391 -2.812 1.00 0.00 N ATOM 329 CA GLY A 65 2.328 -5.328 -3.376 1.00 0.00 C ATOM 330 C GLY A 65 2.852 -4.753 -4.690 1.00 0.00 C ATOM 331 O GLY A 65 2.216 -4.860 -5.720 1.00 0.00 O ATOM 0 H GLY A 65 1.501 -4.072 -1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 65 3.148 -5.468 -2.672 1.00 0.00 H new ATOM 0 HA3 GLY A 65 1.881 -6.308 -3.544 1.00 0.00 H new ATOM 335 N ILE A 66 3.997 -4.128 -4.665 1.00 0.00 N ATOM 336 CA ILE A 66 4.542 -3.535 -5.919 1.00 0.00 C ATOM 337 C ILE A 66 5.973 -3.031 -5.698 1.00 0.00 C ATOM 338 O ILE A 66 6.284 -1.886 -5.961 1.00 0.00 O ATOM 339 CB ILE A 66 3.604 -2.367 -6.228 1.00 0.00 C ATOM 340 CG1 ILE A 66 3.971 -1.751 -7.581 1.00 0.00 C ATOM 341 CG2 ILE A 66 3.736 -1.308 -5.133 1.00 0.00 C ATOM 342 CD1 ILE A 66 3.113 -0.506 -7.826 1.00 0.00 C ATOM 0 H ILE A 66 4.576 -4.003 -3.835 1.00 0.00 H new ATOM 0 HA ILE A 66 4.589 -4.257 -6.734 1.00 0.00 H new ATOM 0 HB ILE A 66 2.577 -2.729 -6.266 1.00 0.00 H new ATOM 0 HG12 ILE A 66 5.028 -1.486 -7.597 1.00 0.00 H new ATOM 0 HG13 ILE A 66 3.813 -2.477 -8.378 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.068 -0.474 -5.351 1.00 0.00 H new ATOM 0 HG22 ILE A 66 3.469 -1.745 -4.171 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.765 -0.949 -5.096 1.00 0.00 H new ATOM 0 HD11 ILE A 66 3.374 -0.068 -8.789 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.059 -0.785 -7.828 1.00 0.00 H new ATOM 0 HD13 ILE A 66 3.294 0.222 -7.035 1.00 0.00 H new ATOM 354 N PHE A 67 6.850 -3.873 -5.226 1.00 0.00 N ATOM 355 CA PHE A 67 8.256 -3.427 -5.007 1.00 0.00 C ATOM 356 C PHE A 67 9.126 -4.602 -4.549 1.00 0.00 C ATOM 357 O PHE A 67 8.920 -5.173 -3.496 1.00 0.00 O ATOM 358 CB PHE A 67 8.171 -2.332 -3.935 1.00 0.00 C ATOM 359 CG PHE A 67 8.047 -2.943 -2.559 1.00 0.00 C ATOM 360 CD1 PHE A 67 6.983 -3.805 -2.264 1.00 0.00 C ATOM 361 CD2 PHE A 67 8.998 -2.643 -1.575 1.00 0.00 C ATOM 362 CE1 PHE A 67 6.871 -4.365 -0.986 1.00 0.00 C ATOM 363 CE2 PHE A 67 8.886 -3.204 -0.298 1.00 0.00 C ATOM 364 CZ PHE A 67 7.822 -4.065 -0.003 1.00 0.00 C ATOM 0 H PHE A 67 6.657 -4.845 -4.984 1.00 0.00 H new ATOM 0 HA PHE A 67 8.718 -3.049 -5.919 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.059 -1.702 -3.980 1.00 0.00 H new ATOM 0 HB3 PHE A 67 7.313 -1.689 -4.132 1.00 0.00 H new ATOM 0 HD1 PHE A 67 6.250 -4.037 -3.022 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.818 -1.978 -1.802 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.050 -5.029 -0.758 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.620 -2.973 0.460 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.735 -4.498 0.983 1.00 0.00 H new ATOM 374 N THR A 68 10.097 -4.968 -5.342 1.00 0.00 N ATOM 375 CA THR A 68 10.988 -6.104 -4.970 1.00 0.00 C ATOM 376 C THR A 68 12.360 -5.932 -5.635 1.00 0.00 C ATOM 377 O THR A 68 12.484 -5.295 -6.662 1.00 0.00 O ATOM 378 CB THR A 68 10.280 -7.352 -5.507 1.00 0.00 C ATOM 379 OG1 THR A 68 10.341 -7.353 -6.925 1.00 0.00 O ATOM 380 CG2 THR A 68 8.815 -7.351 -5.062 1.00 0.00 C ATOM 0 H THR A 68 10.312 -4.526 -6.236 1.00 0.00 H new ATOM 0 HA THR A 68 11.160 -6.166 -3.895 1.00 0.00 H new ATOM 0 HB THR A 68 10.773 -8.242 -5.116 1.00 0.00 H new ATOM 0 HG1 THR A 68 9.890 -8.151 -7.271 1.00 0.00 H new ATOM 0 HG21 THR A 68 8.317 -8.241 -5.447 1.00 0.00 H new ATOM 0 HG22 THR A 68 8.765 -7.350 -3.973 1.00 0.00 H new ATOM 0 HG23 THR A 68 8.318 -6.461 -5.449 1.00 0.00 H new ATOM 388 N ASP A 69 13.391 -6.492 -5.056 1.00 0.00 N ATOM 389 CA ASP A 69 14.752 -6.355 -5.658 1.00 0.00 C ATOM 390 C ASP A 69 15.088 -4.876 -5.892 1.00 0.00 C ATOM 391 O ASP A 69 14.249 -4.011 -5.747 1.00 0.00 O ATOM 392 CB ASP A 69 14.673 -7.105 -6.988 1.00 0.00 C ATOM 393 CG ASP A 69 16.087 -7.407 -7.490 1.00 0.00 C ATOM 394 OD1 ASP A 69 17.024 -7.182 -6.741 1.00 0.00 O ATOM 395 OD2 ASP A 69 16.210 -7.861 -8.617 1.00 0.00 O ATOM 0 H ASP A 69 13.350 -7.037 -4.195 1.00 0.00 H new ATOM 0 HA ASP A 69 15.531 -6.755 -5.009 1.00 0.00 H new ATOM 0 HB2 ASP A 69 14.115 -8.033 -6.862 1.00 0.00 H new ATOM 0 HB3 ASP A 69 14.135 -6.507 -7.723 1.00 0.00 H new ATOM 400 N GLN A 70 16.310 -4.582 -6.254 1.00 0.00 N ATOM 401 CA GLN A 70 16.699 -3.161 -6.494 1.00 0.00 C ATOM 402 C GLN A 70 16.409 -2.312 -5.252 1.00 0.00 C ATOM 403 O GLN A 70 17.280 -2.061 -4.444 1.00 0.00 O ATOM 404 CB GLN A 70 15.840 -2.707 -7.675 1.00 0.00 C ATOM 405 CG GLN A 70 15.966 -1.189 -7.857 1.00 0.00 C ATOM 406 CD GLN A 70 17.388 -0.841 -8.309 1.00 0.00 C ATOM 407 OE1 GLN A 70 18.262 -1.685 -8.312 1.00 0.00 O ATOM 408 NE2 GLN A 70 17.658 0.378 -8.692 1.00 0.00 N ATOM 0 H GLN A 70 17.055 -5.265 -6.394 1.00 0.00 H new ATOM 0 HA GLN A 70 17.763 -3.055 -6.704 1.00 0.00 H new ATOM 0 HB2 GLN A 70 16.156 -3.219 -8.584 1.00 0.00 H new ATOM 0 HB3 GLN A 70 14.798 -2.977 -7.503 1.00 0.00 H new ATOM 0 HG2 GLN A 70 15.244 -0.840 -8.595 1.00 0.00 H new ATOM 0 HG3 GLN A 70 15.737 -0.680 -6.921 1.00 0.00 H new ATOM 0 HE21 GLN A 70 16.925 1.087 -8.690 1.00 0.00 H new ATOM 0 HE22 GLN A 70 18.602 0.621 -8.993 1.00 0.00 H new ATOM 417 N VAL A 71 15.192 -1.868 -5.094 1.00 0.00 N ATOM 418 CA VAL A 71 14.850 -1.037 -3.903 1.00 0.00 C ATOM 419 C VAL A 71 14.767 -1.917 -2.653 1.00 0.00 C ATOM 420 O VAL A 71 13.733 -2.019 -2.023 1.00 0.00 O ATOM 421 CB VAL A 71 13.483 -0.436 -4.224 1.00 0.00 C ATOM 422 CG1 VAL A 71 12.935 0.277 -2.986 1.00 0.00 C ATOM 423 CG2 VAL A 71 13.625 0.570 -5.369 1.00 0.00 C ATOM 0 H VAL A 71 14.420 -2.044 -5.737 1.00 0.00 H new ATOM 0 HA VAL A 71 15.598 -0.270 -3.704 1.00 0.00 H new ATOM 0 HB VAL A 71 12.798 -1.230 -4.519 1.00 0.00 H new ATOM 0 HG11 VAL A 71 11.959 0.706 -3.215 1.00 0.00 H new ATOM 0 HG12 VAL A 71 12.834 -0.438 -2.169 1.00 0.00 H new ATOM 0 HG13 VAL A 71 13.620 1.071 -2.691 1.00 0.00 H new ATOM 0 HG21 VAL A 71 12.650 1.000 -5.599 1.00 0.00 H new ATOM 0 HG22 VAL A 71 14.311 1.364 -5.073 1.00 0.00 H new ATOM 0 HG23 VAL A 71 14.016 0.064 -6.252 1.00 0.00 H new ATOM 433 N LEU A 72 15.847 -2.552 -2.288 1.00 0.00 N ATOM 434 CA LEU A 72 15.821 -3.424 -1.081 1.00 0.00 C ATOM 435 C LEU A 72 17.248 -3.724 -0.609 1.00 0.00 C ATOM 436 O LEU A 72 17.597 -4.857 -0.336 1.00 0.00 O ATOM 437 CB LEU A 72 15.123 -4.707 -1.541 1.00 0.00 C ATOM 438 CG LEU A 72 14.117 -5.165 -0.482 1.00 0.00 C ATOM 439 CD1 LEU A 72 13.686 -6.604 -0.781 1.00 0.00 C ATOM 440 CD2 LEU A 72 14.764 -5.103 0.904 1.00 0.00 C ATOM 0 H LEU A 72 16.744 -2.505 -2.772 1.00 0.00 H new ATOM 0 HA LEU A 72 15.306 -2.956 -0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 72 14.612 -4.533 -2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 72 15.861 -5.490 -1.716 1.00 0.00 H new ATOM 0 HG LEU A 72 13.246 -4.510 -0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 72 12.969 -6.933 -0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 72 13.223 -6.648 -1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 72 14.559 -7.257 -0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 72 14.046 -5.430 1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 72 15.636 -5.756 0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 72 15.071 -4.079 1.117 1.00 0.00 H new ATOM 452 N SER A 73 18.075 -2.719 -0.511 1.00 0.00 N ATOM 453 CA SER A 73 19.478 -2.943 -0.054 1.00 0.00 C ATOM 454 C SER A 73 20.222 -1.605 0.026 1.00 0.00 C ATOM 455 O SER A 73 21.179 -1.371 -0.686 1.00 0.00 O ATOM 456 CB SER A 73 20.102 -3.850 -1.116 1.00 0.00 C ATOM 457 OG SER A 73 20.563 -3.055 -2.200 1.00 0.00 O ATOM 0 H SER A 73 17.840 -1.750 -0.728 1.00 0.00 H new ATOM 0 HA SER A 73 19.527 -3.393 0.938 1.00 0.00 H new ATOM 0 HB2 SER A 73 20.929 -4.416 -0.687 1.00 0.00 H new ATOM 0 HB3 SER A 73 19.368 -4.575 -1.468 1.00 0.00 H new ATOM 0 HG SER A 73 21.299 -2.483 -1.897 1.00 0.00 H new ATOM 463 N VAL A 74 19.785 -0.724 0.887 1.00 0.00 N ATOM 464 CA VAL A 74 20.460 0.600 1.013 1.00 0.00 C ATOM 465 C VAL A 74 21.080 0.751 2.407 1.00 0.00 C ATOM 466 O VAL A 74 22.244 1.068 2.549 1.00 0.00 O ATOM 467 CB VAL A 74 19.348 1.631 0.808 1.00 0.00 C ATOM 468 CG1 VAL A 74 19.833 3.005 1.271 1.00 0.00 C ATOM 469 CG2 VAL A 74 18.983 1.699 -0.678 1.00 0.00 C ATOM 0 H VAL A 74 18.989 -0.865 1.509 1.00 0.00 H new ATOM 0 HA VAL A 74 21.269 0.720 0.292 1.00 0.00 H new ATOM 0 HB VAL A 74 18.473 1.338 1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 74 19.040 3.739 1.125 1.00 0.00 H new ATOM 0 HG12 VAL A 74 20.096 2.961 2.328 1.00 0.00 H new ATOM 0 HG13 VAL A 74 20.709 3.296 0.691 1.00 0.00 H new ATOM 0 HG21 VAL A 74 18.191 2.433 -0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 74 19.860 1.991 -1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 74 18.638 0.721 -1.013 1.00 0.00 H new ATOM 479 N LEU A 75 20.305 0.532 3.436 1.00 0.00 N ATOM 480 CA LEU A 75 20.843 0.668 4.824 1.00 0.00 C ATOM 481 C LEU A 75 22.155 -0.110 4.980 1.00 0.00 C ATOM 482 O LEU A 75 23.133 0.406 5.480 1.00 0.00 O ATOM 483 CB LEU A 75 19.763 0.078 5.733 1.00 0.00 C ATOM 484 CG LEU A 75 19.875 0.699 7.127 1.00 0.00 C ATOM 485 CD1 LEU A 75 21.329 0.636 7.603 1.00 0.00 C ATOM 486 CD2 LEU A 75 19.423 2.161 7.072 1.00 0.00 C ATOM 0 H LEU A 75 19.322 0.265 3.377 1.00 0.00 H new ATOM 0 HA LEU A 75 21.065 1.707 5.070 1.00 0.00 H new ATOM 0 HB2 LEU A 75 18.775 0.272 5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 75 19.876 -1.004 5.795 1.00 0.00 H new ATOM 0 HG LEU A 75 19.242 0.146 7.820 1.00 0.00 H new ATOM 0 HD11 LEU A 75 21.406 1.079 8.596 1.00 0.00 H new ATOM 0 HD12 LEU A 75 21.654 -0.404 7.643 1.00 0.00 H new ATOM 0 HD13 LEU A 75 21.963 1.188 6.909 1.00 0.00 H new ATOM 0 HD21 LEU A 75 19.503 2.604 8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 75 20.057 2.712 6.377 1.00 0.00 H new ATOM 0 HD23 LEU A 75 18.388 2.209 6.735 1.00 0.00 H new ATOM 498 N LYS A 76 22.186 -1.348 4.565 1.00 0.00 N ATOM 499 CA LYS A 76 23.440 -2.143 4.707 1.00 0.00 C ATOM 500 C LYS A 76 24.530 -1.597 3.779 1.00 0.00 C ATOM 501 O LYS A 76 25.680 -1.978 3.866 1.00 0.00 O ATOM 502 CB LYS A 76 23.060 -3.569 4.306 1.00 0.00 C ATOM 503 CG LYS A 76 24.251 -4.497 4.555 1.00 0.00 C ATOM 504 CD LYS A 76 24.000 -5.849 3.885 1.00 0.00 C ATOM 505 CE LYS A 76 25.335 -6.455 3.450 1.00 0.00 C ATOM 506 NZ LYS A 76 25.130 -6.860 2.030 1.00 0.00 N ATOM 0 H LYS A 76 21.403 -1.841 4.136 1.00 0.00 H new ATOM 0 HA LYS A 76 23.838 -2.098 5.721 1.00 0.00 H new ATOM 0 HB2 LYS A 76 22.197 -3.903 4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 76 22.774 -3.600 3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 76 25.163 -4.048 4.160 1.00 0.00 H new ATOM 0 HG3 LYS A 76 24.401 -4.633 5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 76 23.491 -6.521 4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 76 23.346 -5.724 3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 76 26.145 -5.732 3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 76 25.601 -7.311 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 26.004 -7.285 1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 24.357 -7.554 1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 24.885 -6.024 1.462 1.00 0.00 H new ATOM 520 N GLY A 77 24.180 -0.708 2.889 1.00 0.00 N ATOM 521 CA GLY A 77 25.201 -0.143 1.961 1.00 0.00 C ATOM 522 C GLY A 77 25.059 1.378 1.905 1.00 0.00 C ATOM 523 O GLY A 77 25.262 1.990 0.876 1.00 0.00 O ATOM 0 H GLY A 77 23.233 -0.349 2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 77 26.202 -0.412 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 77 25.075 -0.567 0.965 1.00 0.00 H new ATOM 527 N GLU A 78 24.711 1.993 3.001 1.00 0.00 N ATOM 528 CA GLU A 78 24.557 3.477 3.005 1.00 0.00 C ATOM 529 C GLU A 78 24.177 3.963 4.408 1.00 0.00 C ATOM 530 O GLU A 78 23.454 4.926 4.570 1.00 0.00 O ATOM 531 CB GLU A 78 23.433 3.759 1.999 1.00 0.00 C ATOM 532 CG GLU A 78 23.086 5.257 1.976 1.00 0.00 C ATOM 533 CD GLU A 78 24.366 6.101 2.045 1.00 0.00 C ATOM 534 OE1 GLU A 78 24.997 6.267 1.014 1.00 0.00 O ATOM 535 OE2 GLU A 78 24.690 6.564 3.126 1.00 0.00 O ATOM 0 H GLU A 78 24.527 1.534 3.893 1.00 0.00 H new ATOM 0 HA GLU A 78 25.477 3.995 2.735 1.00 0.00 H new ATOM 0 HB2 GLU A 78 23.740 3.437 1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 78 22.548 3.180 2.263 1.00 0.00 H new ATOM 0 HG2 GLU A 78 22.534 5.495 1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 78 22.436 5.500 2.817 1.00 0.00 H new ATOM 542 N GLU A 79 24.662 3.305 5.425 1.00 0.00 N ATOM 543 CA GLU A 79 24.328 3.735 6.815 1.00 0.00 C ATOM 544 C GLU A 79 25.367 4.746 7.322 1.00 0.00 C ATOM 545 O GLU A 79 26.376 4.912 6.656 1.00 0.00 O ATOM 546 CB GLU A 79 24.333 2.441 7.652 1.00 0.00 C ATOM 547 CG GLU A 79 25.750 2.102 8.141 1.00 0.00 C ATOM 548 CD GLU A 79 26.614 1.666 6.958 1.00 0.00 C ATOM 549 OE1 GLU A 79 26.051 1.237 5.964 1.00 0.00 O ATOM 550 OE2 GLU A 79 27.825 1.767 7.065 1.00 0.00 O ATOM 551 OXT GLU A 79 25.134 5.332 8.365 1.00 0.00 O ATOM 0 H GLU A 79 25.273 2.491 5.356 1.00 0.00 H new ATOM 0 HA GLU A 79 23.362 4.237 6.877 1.00 0.00 H new ATOM 0 HB2 GLU A 79 23.668 2.556 8.508 1.00 0.00 H new ATOM 0 HB3 GLU A 79 23.945 1.616 7.054 1.00 0.00 H new ATOM 0 HG2 GLU A 79 26.194 2.970 8.628 1.00 0.00 H new ATOM 0 HG3 GLU A 79 25.708 1.307 8.885 1.00 0.00 H new