USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 23 HIS : no HD1:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -5.03! C(o=-5!,f=-13!) USER MOD Single : A 37 LYS NZ :NH3+ 166:sc= -0.0435 (180deg=-0.272) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.143 1.736 -0.066 1.00 0.00 N ATOM 254 CA LEU A 19 4.572 0.827 0.998 1.00 0.00 C ATOM 255 C LEU A 19 3.537 -0.247 1.327 1.00 0.00 C ATOM 256 O LEU A 19 3.894 -1.311 1.831 1.00 0.00 O ATOM 257 CB LEU A 19 4.891 1.607 2.282 1.00 0.00 C ATOM 258 CG LEU A 19 3.694 2.256 2.991 1.00 0.00 C ATOM 259 CD1 LEU A 19 4.053 2.587 4.430 1.00 0.00 C ATOM 260 CD2 LEU A 19 3.238 3.518 2.270 1.00 0.00 C ATOM 0 HA LEU A 19 5.464 0.329 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.379 0.930 2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.611 2.388 2.039 1.00 0.00 H new ATOM 0 HG LEU A 19 2.872 1.541 2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.196 3.047 4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.326 1.672 4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.895 3.280 4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.389 3.952 2.798 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.056 4.238 2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.942 3.268 1.251 1.00 0.00 H new ATOM 272 N CYS A 20 2.264 0.047 1.099 1.00 0.00 N ATOM 273 CA CYS A 20 1.184 -0.891 1.431 1.00 0.00 C ATOM 274 C CYS A 20 1.412 -2.292 0.853 1.00 0.00 C ATOM 275 O CYS A 20 1.012 -3.287 1.465 1.00 0.00 O ATOM 276 CB CYS A 20 -0.170 -0.353 0.974 1.00 0.00 C ATOM 277 SG CYS A 20 -1.580 -1.238 1.713 1.00 0.00 S ATOM 0 H CYS A 20 1.948 0.925 0.686 1.00 0.00 H new ATOM 0 HA CYS A 20 1.187 -0.984 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.239 0.704 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.234 -0.423 -0.112 1.00 0.00 H new ATOM 282 N ALA A 21 2.058 -2.377 -0.310 1.00 0.00 N ATOM 283 CA ALA A 21 2.334 -3.669 -0.940 1.00 0.00 C ATOM 284 C ALA A 21 3.129 -4.581 -0.012 1.00 0.00 C ATOM 285 O ALA A 21 2.989 -5.797 -0.078 1.00 0.00 O ATOM 286 CB ALA A 21 3.075 -3.489 -2.249 1.00 0.00 C ATOM 0 H ALA A 21 2.399 -1.571 -0.833 1.00 0.00 H new ATOM 0 HA ALA A 21 1.373 -4.141 -1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.267 -4.465 -2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.470 -2.891 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.022 -2.982 -2.064 1.00 0.00 H new ATOM 292 N ALA A 22 3.955 -3.992 0.855 1.00 0.00 N ATOM 293 CA ALA A 22 4.761 -4.766 1.798 1.00 0.00 C ATOM 294 C ALA A 22 3.876 -5.672 2.651 1.00 0.00 C ATOM 295 O ALA A 22 4.211 -6.832 2.898 1.00 0.00 O ATOM 296 CB ALA A 22 5.585 -3.843 2.682 1.00 0.00 C ATOM 0 H ALA A 22 4.083 -2.982 0.923 1.00 0.00 H new ATOM 0 HA ALA A 22 5.443 -5.395 1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.178 -4.438 3.377 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.249 -3.242 2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.920 -3.187 3.243 1.00 0.00 H new ATOM 302 N HIS A 23 2.731 -5.141 3.071 1.00 0.00 N ATOM 303 CA HIS A 23 1.777 -5.901 3.872 1.00 0.00 C ATOM 304 C HIS A 23 1.247 -7.070 3.046 1.00 0.00 C ATOM 305 O HIS A 23 1.071 -8.181 3.544 1.00 0.00 O ATOM 306 CB HIS A 23 0.622 -4.994 4.314 1.00 0.00 C ATOM 307 CG HIS A 23 -0.250 -5.576 5.389 1.00 0.00 C ATOM 308 ND1 HIS A 23 -1.389 -4.949 5.846 1.00 0.00 N ATOM 309 CD2 HIS A 23 -0.139 -6.719 6.111 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.938 -5.677 6.799 1.00 0.00 C ATOM 311 NE2 HIS A 23 -1.201 -6.754 6.977 1.00 0.00 N ATOM 0 H HIS A 23 2.441 -4.184 2.869 1.00 0.00 H new ATOM 0 HA HIS A 23 2.273 -6.286 4.763 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.034 -4.050 4.669 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.004 -4.765 3.446 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.640 -7.462 6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.839 -5.432 7.341 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.390 -7.495 7.651 1.00 0.00 H new ATOM 320 N CYS A 24 1.021 -6.797 1.772 1.00 0.00 N ATOM 321 CA CYS A 24 0.537 -7.796 0.834 1.00 0.00 C ATOM 322 C CYS A 24 1.597 -8.871 0.611 1.00 0.00 C ATOM 323 O CYS A 24 1.296 -10.062 0.615 1.00 0.00 O ATOM 324 CB CYS A 24 0.179 -7.112 -0.481 1.00 0.00 C ATOM 325 SG CYS A 24 -1.086 -5.821 -0.284 1.00 0.00 S ATOM 0 H CYS A 24 1.168 -5.876 1.359 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.351 -8.279 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.078 -6.671 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.179 -7.860 -1.188 1.00 0.00 H new ATOM 330 N ILE A 25 2.841 -8.433 0.431 1.00 0.00 N ATOM 331 CA ILE A 25 3.970 -9.335 0.215 1.00 0.00 C ATOM 332 C ILE A 25 4.116 -10.313 1.378 1.00 0.00 C ATOM 333 O ILE A 25 4.461 -11.481 1.181 1.00 0.00 O ATOM 334 CB ILE A 25 5.282 -8.542 0.022 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.173 -7.652 -1.220 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.474 -9.484 -0.098 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.360 -6.737 -1.426 1.00 0.00 C ATOM 0 H ILE A 25 3.095 -7.445 0.431 1.00 0.00 H new ATOM 0 HA ILE A 25 3.771 -9.902 -0.694 1.00 0.00 H new ATOM 0 HB ILE A 25 5.440 -7.912 0.897 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.058 -8.285 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.270 -7.047 -1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.386 -8.902 -0.233 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.557 -10.083 0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.333 -10.142 -0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.207 -6.140 -2.325 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.464 -6.077 -0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.265 -7.334 -1.537 1.00 0.00 H new ATOM 349 N ALA A 26 3.822 -9.838 2.585 1.00 0.00 N ATOM 350 CA ALA A 26 3.893 -10.673 3.777 1.00 0.00 C ATOM 351 C ALA A 26 2.975 -11.883 3.622 1.00 0.00 C ATOM 352 O ALA A 26 3.327 -13.003 3.989 1.00 0.00 O ATOM 353 CB ALA A 26 3.514 -9.870 5.012 1.00 0.00 C ATOM 0 H ALA A 26 3.532 -8.876 2.762 1.00 0.00 H new ATOM 0 HA ALA A 26 4.917 -11.024 3.900 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.572 -10.509 5.893 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.201 -9.031 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.497 -9.494 4.903 1.00 0.00 H new ATOM 359 N ARG A 27 1.803 -11.645 3.044 1.00 0.00 N ATOM 360 CA ARG A 27 0.833 -12.706 2.804 1.00 0.00 C ATOM 361 C ARG A 27 1.024 -13.302 1.407 1.00 0.00 C ATOM 362 O ARG A 27 0.154 -14.007 0.889 1.00 0.00 O ATOM 363 CB ARG A 27 -0.587 -12.166 2.976 1.00 0.00 C ATOM 364 CG ARG A 27 -0.895 -11.707 4.391 1.00 0.00 C ATOM 365 CD ARG A 27 -0.900 -12.877 5.362 1.00 0.00 C ATOM 366 NE ARG A 27 -1.088 -12.449 6.747 1.00 0.00 N ATOM 367 CZ ARG A 27 -2.234 -11.979 7.247 1.00 0.00 C ATOM 368 NH1 ARG A 27 -3.313 -11.858 6.480 1.00 0.00 N ATOM 369 NH2 ARG A 27 -2.293 -11.620 8.522 1.00 0.00 N ATOM 0 H ARG A 27 1.501 -10.722 2.732 1.00 0.00 H new ATOM 0 HA ARG A 27 0.992 -13.500 3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.735 -11.331 2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.299 -12.941 2.691 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.154 -10.973 4.707 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.865 -11.210 4.412 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.695 -13.570 5.087 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.041 -13.421 5.277 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.288 -12.514 7.376 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.272 -12.126 5.497 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.182 -11.498 6.875 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.467 -11.704 9.114 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.165 -11.260 8.911 1.00 0.00 H new ATOM 383 N ARG A 28 2.188 -13.021 0.828 1.00 0.00 N ATOM 384 CA ARG A 28 2.582 -13.509 -0.494 1.00 0.00 C ATOM 385 C ARG A 28 1.717 -12.971 -1.632 1.00 0.00 C ATOM 386 O ARG A 28 1.505 -13.656 -2.635 1.00 0.00 O ATOM 387 CB ARG A 28 2.619 -15.040 -0.523 1.00 0.00 C ATOM 388 CG ARG A 28 3.803 -15.630 0.229 1.00 0.00 C ATOM 389 CD ARG A 28 5.123 -15.286 -0.449 1.00 0.00 C ATOM 390 NE ARG A 28 6.278 -15.751 0.315 1.00 0.00 N ATOM 391 CZ ARG A 28 6.679 -15.223 1.474 1.00 0.00 C ATOM 392 NH1 ARG A 28 6.045 -14.174 1.993 1.00 0.00 N ATOM 393 NH2 ARG A 28 7.731 -15.734 2.097 1.00 0.00 N ATOM 0 H ARG A 28 2.898 -12.437 1.271 1.00 0.00 H new ATOM 0 HA ARG A 28 3.586 -13.121 -0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.695 -15.427 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.652 -15.376 -1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.809 -15.254 1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.695 -16.713 0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.145 -15.732 -1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.190 -14.206 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 28 6.815 -16.532 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.247 -13.768 1.505 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.357 -13.776 2.879 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.229 -16.526 1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.043 -15.335 2.983 1.00 0.00 H new ATOM 407 N TYR A 29 1.276 -11.729 -1.511 1.00 0.00 N ATOM 408 CA TYR A 29 0.501 -11.092 -2.569 1.00 0.00 C ATOM 409 C TYR A 29 1.436 -10.228 -3.401 1.00 0.00 C ATOM 410 O TYR A 29 2.464 -9.769 -2.900 1.00 0.00 O ATOM 411 CB TYR A 29 -0.641 -10.229 -2.022 1.00 0.00 C ATOM 412 CG TYR A 29 -1.776 -11.007 -1.394 1.00 0.00 C ATOM 413 CD1 TYR A 29 -1.625 -11.627 -0.165 1.00 0.00 C ATOM 414 CD2 TYR A 29 -3.003 -11.116 -2.035 1.00 0.00 C ATOM 415 CE1 TYR A 29 -2.663 -12.335 0.408 1.00 0.00 C ATOM 416 CE2 TYR A 29 -4.046 -11.820 -1.468 1.00 0.00 C ATOM 417 CZ TYR A 29 -3.869 -12.428 -0.245 1.00 0.00 C ATOM 418 OH TYR A 29 -4.902 -13.133 0.328 1.00 0.00 O ATOM 0 H TYR A 29 1.440 -11.141 -0.694 1.00 0.00 H new ATOM 0 HA TYR A 29 0.048 -11.877 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.235 -9.542 -1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.040 -9.622 -2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.680 -11.556 0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.144 -10.641 -2.995 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.528 -12.814 1.366 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.994 -11.894 -1.980 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.685 -13.102 -0.260 1.00 0.00 H new ATOM 428 N ARG A 30 1.089 -10.013 -4.659 1.00 0.00 N ATOM 429 CA ARG A 30 1.914 -9.203 -5.554 1.00 0.00 C ATOM 430 C ARG A 30 2.003 -7.764 -5.054 1.00 0.00 C ATOM 431 O ARG A 30 3.077 -7.162 -5.028 1.00 0.00 O ATOM 432 CB ARG A 30 1.346 -9.225 -6.972 1.00 0.00 C ATOM 433 CG ARG A 30 1.317 -10.610 -7.594 1.00 0.00 C ATOM 434 CD ARG A 30 0.727 -10.576 -8.992 1.00 0.00 C ATOM 435 NE ARG A 30 1.548 -9.802 -9.924 1.00 0.00 N ATOM 436 CZ ARG A 30 1.167 -9.490 -11.164 1.00 0.00 C ATOM 437 NH1 ARG A 30 -0.041 -9.836 -11.593 1.00 0.00 N ATOM 438 NH2 ARG A 30 1.982 -8.812 -11.966 1.00 0.00 N ATOM 0 H ARG A 30 0.242 -10.386 -5.088 1.00 0.00 H new ATOM 0 HA ARG A 30 2.916 -9.631 -5.567 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.333 -8.822 -6.955 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.941 -8.565 -7.603 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.329 -11.014 -7.634 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.731 -11.281 -6.966 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.622 -11.595 -9.364 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.274 -10.147 -8.951 1.00 0.00 H new ATOM 0 HE ARG A 30 2.464 -9.483 -9.608 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.677 -10.340 -10.975 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.333 -9.598 -12.541 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.904 -8.528 -11.634 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.686 -8.576 -12.913 1.00 0.00 H new ATOM 452 N GLY A 31 0.864 -7.227 -4.653 1.00 0.00 N ATOM 453 CA GLY A 31 0.807 -5.873 -4.148 1.00 0.00 C ATOM 454 C GLY A 31 -0.621 -5.449 -3.926 1.00 0.00 C ATOM 455 O GLY A 31 -1.451 -6.277 -3.563 1.00 0.00 O ATOM 0 H GLY A 31 -0.033 -7.712 -4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.362 -5.805 -3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.288 -5.195 -4.854 1.00 0.00 H new ATOM 459 N GLY A 32 -0.926 -4.183 -4.157 1.00 0.00 N ATOM 460 CA GLY A 32 -2.288 -3.728 -3.972 1.00 0.00 C ATOM 461 C GLY A 32 -2.426 -2.224 -3.997 1.00 0.00 C ATOM 462 O GLY A 32 -3.111 -1.648 -3.152 1.00 0.00 O ATOM 0 H GLY A 32 -0.265 -3.470 -4.465 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.916 -4.156 -4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.663 -4.104 -3.020 1.00 0.00 H new ATOM 466 N TYR A 33 -1.790 -1.585 -4.968 1.00 0.00 N ATOM 467 CA TYR A 33 -1.863 -0.137 -5.094 1.00 0.00 C ATOM 468 C TYR A 33 -3.290 0.299 -5.419 1.00 0.00 C ATOM 469 O TYR A 33 -3.908 -0.262 -6.326 1.00 0.00 O ATOM 470 CB TYR A 33 -0.875 0.361 -6.159 1.00 0.00 C ATOM 471 CG TYR A 33 -1.137 -0.146 -7.563 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.781 -1.435 -7.933 1.00 0.00 C ATOM 473 CD2 TYR A 33 -1.735 0.667 -8.519 1.00 0.00 C ATOM 474 CE1 TYR A 33 -1.011 -1.902 -9.211 1.00 0.00 C ATOM 475 CE2 TYR A 33 -1.967 0.207 -9.802 1.00 0.00 C ATOM 476 CZ TYR A 33 -1.602 -1.079 -10.142 1.00 0.00 C ATOM 477 OH TYR A 33 -1.829 -1.545 -11.415 1.00 0.00 O ATOM 0 H TYR A 33 -1.220 -2.044 -5.678 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.583 0.311 -4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.897 1.451 -6.172 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.132 0.066 -5.865 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.315 -2.085 -7.207 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.023 1.674 -8.255 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.728 -2.909 -9.479 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.431 0.851 -10.534 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.254 -0.842 -11.950 1.00 0.00 H new ATOM 487 N CYS A 34 -3.777 1.285 -4.644 1.00 0.00 N ATOM 488 CA CYS A 34 -5.134 1.869 -4.754 1.00 0.00 C ATOM 489 C CYS A 34 -5.974 1.273 -5.884 1.00 0.00 C ATOM 490 O CYS A 34 -5.826 1.639 -7.053 1.00 0.00 O ATOM 491 CB CYS A 34 -5.029 3.390 -4.908 1.00 0.00 C ATOM 492 SG CYS A 34 -3.666 3.942 -5.988 1.00 0.00 S ATOM 0 H CYS A 34 -3.224 1.713 -3.901 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.658 1.618 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.970 3.769 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.899 3.835 -3.922 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.664 5.240 -6.055 1.00 0.00 H new ATOM 497 N ASN A 35 -6.839 0.330 -5.522 1.00 0.00 N ATOM 498 CA ASN A 35 -7.691 -0.352 -6.494 1.00 0.00 C ATOM 499 C ASN A 35 -8.902 0.493 -6.890 1.00 0.00 C ATOM 500 O ASN A 35 -8.885 1.719 -6.776 1.00 0.00 O ATOM 501 CB ASN A 35 -8.161 -1.696 -5.933 1.00 0.00 C ATOM 502 CG ASN A 35 -7.061 -2.742 -5.836 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.333 -3.901 -5.534 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.817 -2.348 -6.077 1.00 0.00 N ATOM 0 H ASN A 35 -6.969 0.019 -4.559 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.092 -0.516 -7.390 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.585 -1.536 -4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.961 -2.082 -6.564 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.049 -3.016 -6.014 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.629 -1.377 -6.325 1.00 0.00 H new ATOM 511 N GLY A 36 -9.954 -0.183 -7.354 1.00 0.00 N ATOM 512 CA GLY A 36 -11.169 0.494 -7.772 1.00 0.00 C ATOM 513 C GLY A 36 -11.817 1.283 -6.654 1.00 0.00 C ATOM 514 O GLY A 36 -12.309 2.391 -6.872 1.00 0.00 O ATOM 0 H GLY A 36 -9.983 -1.198 -7.447 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.939 1.166 -8.598 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.878 -0.243 -8.149 1.00 0.00 H new ATOM 518 N LYS A 37 -11.809 0.718 -5.452 1.00 0.00 N ATOM 519 CA LYS A 37 -12.391 1.371 -4.281 1.00 0.00 C ATOM 520 C LYS A 37 -11.492 2.522 -3.807 1.00 0.00 C ATOM 521 O LYS A 37 -11.762 3.166 -2.791 1.00 0.00 O ATOM 522 CB LYS A 37 -12.589 0.335 -3.163 1.00 0.00 C ATOM 523 CG LYS A 37 -13.287 0.861 -1.917 1.00 0.00 C ATOM 524 CD LYS A 37 -14.692 1.357 -2.213 1.00 0.00 C ATOM 525 CE LYS A 37 -15.376 1.867 -0.954 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.636 3.002 -0.341 1.00 0.00 N ATOM 0 H LYS A 37 -11.403 -0.198 -5.260 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.360 1.792 -4.547 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.166 -0.500 -3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.614 -0.059 -2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.333 0.071 -1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.699 1.673 -1.489 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.649 2.155 -2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.281 0.549 -2.647 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.391 2.183 -1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.458 1.055 -0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.241 3.471 0.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.777 2.646 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.372 3.684 -1.080 1.00 0.00 H new ATOM 540 N ARG A 38 -10.424 2.771 -4.565 1.00 0.00 N ATOM 541 CA ARG A 38 -9.465 3.829 -4.262 1.00 0.00 C ATOM 542 C ARG A 38 -8.826 3.584 -2.904 1.00 0.00 C ATOM 543 O ARG A 38 -8.570 4.507 -2.132 1.00 0.00 O ATOM 544 CB ARG A 38 -10.132 5.205 -4.316 1.00 0.00 C ATOM 545 CG ARG A 38 -10.772 5.507 -5.661 1.00 0.00 C ATOM 546 CD ARG A 38 -12.277 5.656 -5.539 1.00 0.00 C ATOM 547 NE ARG A 38 -12.649 6.873 -4.818 1.00 0.00 N ATOM 548 CZ ARG A 38 -13.904 7.228 -4.547 1.00 0.00 C ATOM 549 NH1 ARG A 38 -14.920 6.452 -4.908 1.00 0.00 N ATOM 550 NH2 ARG A 38 -14.145 8.366 -3.910 1.00 0.00 N ATOM 0 H ARG A 38 -10.201 2.242 -5.408 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.681 3.813 -5.019 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -10.893 5.264 -3.537 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.389 5.971 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.346 6.423 -6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.540 4.706 -6.364 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -12.722 5.674 -6.534 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.687 4.788 -5.022 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.900 7.489 -4.503 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.743 5.575 -5.398 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.877 6.733 -4.696 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.370 8.967 -3.629 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.105 8.640 -3.701 1.00 0.00 H new ATOM 564 N VAL A 39 -8.581 2.317 -2.624 1.00 0.00 N ATOM 565 CA VAL A 39 -7.986 1.899 -1.376 1.00 0.00 C ATOM 566 C VAL A 39 -7.046 0.729 -1.632 1.00 0.00 C ATOM 567 O VAL A 39 -7.212 -0.002 -2.615 1.00 0.00 O ATOM 568 CB VAL A 39 -9.077 1.498 -0.360 1.00 0.00 C ATOM 569 CG1 VAL A 39 -9.729 0.175 -0.736 1.00 0.00 C ATOM 570 CG2 VAL A 39 -8.520 1.451 1.055 1.00 0.00 C ATOM 0 H VAL A 39 -8.791 1.549 -3.261 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.422 2.731 -0.955 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.850 2.266 -0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -10.492 -0.077 0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -10.190 0.263 -1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.973 -0.610 -0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -9.311 1.166 1.748 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.713 0.720 1.104 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.136 2.434 1.328 1.00 0.00 H new ATOM 580 N CYS A 40 -6.057 0.569 -0.772 1.00 0.00 N ATOM 581 CA CYS A 40 -5.089 -0.504 -0.913 1.00 0.00 C ATOM 582 C CYS A 40 -5.759 -1.860 -0.718 1.00 0.00 C ATOM 583 O CYS A 40 -6.354 -2.130 0.329 1.00 0.00 O ATOM 584 CB CYS A 40 -3.957 -0.324 0.095 1.00 0.00 C ATOM 585 SG CYS A 40 -2.756 -1.694 0.129 1.00 0.00 S ATOM 0 H CYS A 40 -5.902 1.172 0.036 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.674 -0.467 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.428 0.602 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.387 -0.209 1.090 1.00 0.00 H new ATOM 590 N VAL A 41 -5.651 -2.708 -1.728 1.00 0.00 N ATOM 591 CA VAL A 41 -6.228 -4.043 -1.684 1.00 0.00 C ATOM 592 C VAL A 41 -5.226 -5.039 -2.238 1.00 0.00 C ATOM 593 O VAL A 41 -4.869 -4.973 -3.413 1.00 0.00 O ATOM 594 CB VAL A 41 -7.535 -4.142 -2.505 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.109 -5.550 -2.443 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.563 -3.127 -2.029 1.00 0.00 C ATOM 0 H VAL A 41 -5.164 -2.492 -2.598 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.466 -4.265 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.291 -3.914 -3.543 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.028 -5.594 -3.028 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.385 -6.256 -2.850 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.326 -5.809 -1.407 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.471 -3.221 -2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.797 -3.311 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.159 -2.121 -2.140 1.00 0.00 H new ATOM 606 N CYS A 42 -4.765 -5.946 -1.389 1.00 0.00 N ATOM 607 CA CYS A 42 -3.788 -6.944 -1.797 1.00 0.00 C ATOM 608 C CYS A 42 -4.344 -7.826 -2.905 1.00 0.00 C ATOM 609 O CYS A 42 -5.350 -8.514 -2.726 1.00 0.00 O ATOM 610 CB CYS A 42 -3.349 -7.779 -0.596 1.00 0.00 C ATOM 611 SG CYS A 42 -2.557 -6.796 0.713 1.00 0.00 S ATOM 0 H CYS A 42 -5.052 -6.011 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.912 -6.429 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.217 -8.291 -0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.655 -8.550 -0.932 1.00 0.00 H new ATOM 616 N ARG A 43 -3.685 -7.780 -4.052 1.00 0.00 N ATOM 617 CA ARG A 43 -4.094 -8.549 -5.213 1.00 0.00 C ATOM 618 C ARG A 43 -3.447 -9.922 -5.200 1.00 0.00 C ATOM 619 O ARG A 43 -2.232 -10.002 -4.930 1.00 0.00 O ATOM 620 CB ARG A 43 -3.714 -7.814 -6.502 1.00 0.00 C ATOM 621 CG ARG A 43 -4.243 -6.390 -6.585 1.00 0.00 C ATOM 622 CD ARG A 43 -5.727 -6.317 -6.267 1.00 0.00 C ATOM 623 NE ARG A 43 -6.521 -7.278 -7.031 1.00 0.00 N ATOM 624 CZ ARG A 43 -7.851 -7.299 -7.032 1.00 0.00 C ATOM 625 NH1 ARG A 43 -8.534 -6.350 -6.398 1.00 0.00 N ATOM 626 NH2 ARG A 43 -8.497 -8.254 -7.688 1.00 0.00 N ATOM 627 OXT ARG A 43 -4.155 -10.917 -5.469 1.00 0.00 O ATOM 0 H ARG A 43 -2.853 -7.209 -4.203 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.177 -8.668 -5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.628 -7.792 -6.588 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.090 -8.380 -7.354 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.691 -5.757 -5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.066 -5.995 -7.585 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.874 -6.497 -5.202 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.088 -5.310 -6.473 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.028 -7.971 -7.594 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.038 -5.604 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.554 -6.368 -6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.974 -8.971 -8.191 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.517 -8.271 -7.690 1.00 0.00 H new