USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 20 ASN : amide:sc= -16.8! C(o=-17!,f=-17!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0121 (180deg=-0.169) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 31:sc= 1.23 USER MOD Single : A 44 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.803) USER MOD Single : A 45 GLN : amide:sc= -1.17 K(o=-1.2,f=-4.5!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -164:sc=0.000642 (180deg=0) USER MOD Single : A 54 GLN : amide:sc=-0.00814 K(o=-0.0081,f=-0.76) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HE2:sc= -0.0668 K(o=-0.067,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.431 8.679 -0.533 1.00 0.00 N ATOM 204 CA VAL A 17 2.984 8.009 0.638 1.00 0.00 C ATOM 205 C VAL A 17 4.490 7.814 0.500 1.00 0.00 C ATOM 206 O VAL A 17 5.272 8.405 1.243 1.00 0.00 O ATOM 207 CB VAL A 17 2.319 6.639 0.867 1.00 0.00 C ATOM 208 CG1 VAL A 17 2.023 5.960 -0.461 1.00 0.00 C ATOM 209 CG2 VAL A 17 3.200 5.759 1.741 1.00 0.00 C ATOM 0 HA VAL A 17 2.781 8.651 1.495 1.00 0.00 H new ATOM 0 HB VAL A 17 1.373 6.796 1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.553 4.993 -0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.350 6.586 -1.047 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.953 5.814 -1.010 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.715 4.795 1.893 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.162 5.608 1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.355 6.243 2.705 1.00 0.00 H new ATOM 219 N GLU A 18 4.887 6.982 -0.458 1.00 0.00 N ATOM 220 CA GLU A 18 6.300 6.709 -0.693 1.00 0.00 C ATOM 221 C GLU A 18 6.544 6.320 -2.149 1.00 0.00 C ATOM 222 O GLU A 18 5.625 5.957 -2.883 1.00 0.00 O ATOM 223 CB GLU A 18 6.789 5.594 0.233 1.00 0.00 C ATOM 224 CG GLU A 18 7.374 6.101 1.541 1.00 0.00 C ATOM 225 CD GLU A 18 7.178 5.125 2.685 1.00 0.00 C ATOM 226 OE1 GLU A 18 6.023 4.722 2.930 1.00 0.00 O ATOM 227 OE2 GLU A 18 8.183 4.765 3.334 1.00 0.00 O ATOM 0 H GLU A 18 4.251 6.486 -1.083 1.00 0.00 H new ATOM 0 HA GLU A 18 6.860 7.620 -0.479 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.957 4.924 0.452 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.543 5.005 -0.288 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.439 6.291 1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.910 7.053 1.797 1.00 0.00 H new ATOM 234 N PRO A 19 7.813 6.397 -2.577 1.00 0.00 N ATOM 235 CA PRO A 19 8.208 6.057 -3.947 1.00 0.00 C ATOM 236 C PRO A 19 8.102 4.562 -4.227 1.00 0.00 C ATOM 237 O PRO A 19 8.460 4.096 -5.307 1.00 0.00 O ATOM 238 CB PRO A 19 9.668 6.511 -4.018 1.00 0.00 C ATOM 239 CG PRO A 19 10.147 6.469 -2.608 1.00 0.00 C ATOM 240 CD PRO A 19 8.960 6.822 -1.756 1.00 0.00 C ATOM 0 HA PRO A 19 7.563 6.531 -4.686 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.257 5.852 -4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.751 7.515 -4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.528 5.480 -2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.963 7.175 -2.452 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.984 6.302 -0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.925 7.889 -1.538 1.00 0.00 H new ATOM 248 N ASN A 20 7.606 3.815 -3.245 1.00 0.00 N ATOM 249 CA ASN A 20 7.452 2.371 -3.387 1.00 0.00 C ATOM 250 C ASN A 20 6.124 2.029 -4.055 1.00 0.00 C ATOM 251 O ASN A 20 5.582 0.941 -3.860 1.00 0.00 O ATOM 252 CB ASN A 20 7.538 1.692 -2.019 1.00 0.00 C ATOM 253 CG ASN A 20 8.969 1.425 -1.594 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.296 0.338 -1.119 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.832 2.421 -1.764 1.00 0.00 N ATOM 0 H ASN A 20 7.304 4.185 -2.344 1.00 0.00 H new ATOM 0 HA ASN A 20 8.261 2.004 -4.019 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.052 2.321 -1.273 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.989 0.751 -2.049 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.809 2.301 -1.497 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.517 3.306 -2.162 1.00 0.00 H new ATOM 262 N ASP A 21 5.606 2.964 -4.843 1.00 0.00 N ATOM 263 CA ASP A 21 4.343 2.761 -5.542 1.00 0.00 C ATOM 264 C ASP A 21 4.285 1.372 -6.170 1.00 0.00 C ATOM 265 O ASP A 21 3.256 0.698 -6.120 1.00 0.00 O ATOM 266 CB ASP A 21 4.154 3.829 -6.620 1.00 0.00 C ATOM 267 CG ASP A 21 3.105 3.441 -7.643 1.00 0.00 C ATOM 268 OD1 ASP A 21 2.043 2.923 -7.237 1.00 0.00 O ATOM 269 OD2 ASP A 21 3.345 3.656 -8.850 1.00 0.00 O ATOM 0 H ASP A 21 6.041 3.870 -5.014 1.00 0.00 H new ATOM 0 HA ASP A 21 3.537 2.844 -4.813 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.867 4.769 -6.149 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.104 4.002 -7.126 1.00 0.00 H new ATOM 274 N THR A 22 5.398 0.949 -6.761 1.00 0.00 N ATOM 275 CA THR A 22 5.474 -0.358 -7.401 1.00 0.00 C ATOM 276 C THR A 22 4.624 -1.384 -6.659 1.00 0.00 C ATOM 277 O THR A 22 4.018 -2.263 -7.272 1.00 0.00 O ATOM 278 CB THR A 22 6.927 -0.866 -7.470 1.00 0.00 C ATOM 279 OG1 THR A 22 7.662 -0.118 -8.445 1.00 0.00 O ATOM 280 CG2 THR A 22 6.967 -2.346 -7.822 1.00 0.00 C ATOM 0 H THR A 22 6.259 1.493 -6.810 1.00 0.00 H new ATOM 0 HA THR A 22 5.090 -0.237 -8.414 1.00 0.00 H new ATOM 0 HB THR A 22 7.383 -0.730 -6.489 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.585 -0.446 -8.481 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.003 -2.682 -7.865 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.432 -2.915 -7.062 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.494 -2.502 -8.792 1.00 0.00 H new ATOM 288 N LEU A 23 4.583 -1.265 -5.336 1.00 0.00 N ATOM 289 CA LEU A 23 3.806 -2.182 -4.510 1.00 0.00 C ATOM 290 C LEU A 23 2.313 -2.029 -4.784 1.00 0.00 C ATOM 291 O LEU A 23 1.609 -3.014 -5.003 1.00 0.00 O ATOM 292 CB LEU A 23 4.092 -1.932 -3.028 1.00 0.00 C ATOM 293 CG LEU A 23 5.402 -2.509 -2.491 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.552 -2.193 -3.436 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.691 -1.969 -1.098 1.00 0.00 C ATOM 0 H LEU A 23 5.078 -0.543 -4.813 1.00 0.00 H new ATOM 0 HA LEU A 23 4.101 -3.200 -4.764 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.095 -0.856 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.270 -2.346 -2.445 1.00 0.00 H new ATOM 0 HG LEU A 23 5.300 -3.592 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.476 -2.612 -3.037 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.349 -2.628 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.656 -1.112 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.627 -2.390 -0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.773 -0.883 -1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.880 -2.247 -0.425 1.00 0.00 H new ATOM 307 N GLU A 24 1.838 -0.788 -4.771 1.00 0.00 N ATOM 308 CA GLU A 24 0.429 -0.507 -5.020 1.00 0.00 C ATOM 309 C GLU A 24 -0.146 -1.477 -6.049 1.00 0.00 C ATOM 310 O GLU A 24 -1.321 -1.838 -5.990 1.00 0.00 O ATOM 311 CB GLU A 24 0.250 0.933 -5.505 1.00 0.00 C ATOM 312 CG GLU A 24 -1.102 1.196 -6.147 1.00 0.00 C ATOM 313 CD GLU A 24 -1.483 2.664 -6.123 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.868 3.424 -5.347 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.397 3.051 -6.880 1.00 0.00 O ATOM 0 H GLU A 24 2.408 0.039 -4.591 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.111 -0.636 -4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.380 1.610 -4.661 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.036 1.165 -6.224 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.084 0.846 -7.179 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.866 0.618 -5.627 1.00 0.00 H new ATOM 322 N LYS A 25 0.692 -1.895 -6.992 1.00 0.00 N ATOM 323 CA LYS A 25 0.270 -2.823 -8.034 1.00 0.00 C ATOM 324 C LYS A 25 0.245 -4.255 -7.510 1.00 0.00 C ATOM 325 O LYS A 25 -0.820 -4.859 -7.375 1.00 0.00 O ATOM 326 CB LYS A 25 1.206 -2.727 -9.241 1.00 0.00 C ATOM 327 CG LYS A 25 0.848 -1.605 -10.201 1.00 0.00 C ATOM 328 CD LYS A 25 2.017 -1.251 -11.105 1.00 0.00 C ATOM 329 CE LYS A 25 2.245 -2.317 -12.165 1.00 0.00 C ATOM 330 NZ LYS A 25 1.159 -2.327 -13.184 1.00 0.00 N ATOM 0 H LYS A 25 1.668 -1.605 -7.056 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.739 -2.550 -8.342 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.227 -2.580 -8.888 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.189 -3.674 -9.780 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.006 -1.904 -10.809 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.544 -0.724 -9.636 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.828 -0.292 -11.587 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.920 -1.134 -10.505 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.202 -2.142 -12.656 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.305 -3.296 -11.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.459 -2.889 -14.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.301 -2.746 -12.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.958 -1.352 -13.486 1.00 0.00 H new ATOM 344 N VAL A 26 1.424 -4.793 -7.214 1.00 0.00 N ATOM 345 CA VAL A 26 1.536 -6.153 -6.701 1.00 0.00 C ATOM 346 C VAL A 26 0.492 -6.423 -5.624 1.00 0.00 C ATOM 347 O VAL A 26 -0.060 -7.520 -5.540 1.00 0.00 O ATOM 348 CB VAL A 26 2.938 -6.420 -6.120 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.962 -6.127 -4.628 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.365 -7.853 -6.398 1.00 0.00 C ATOM 0 H VAL A 26 2.315 -4.308 -7.321 1.00 0.00 H new ATOM 0 HA VAL A 26 1.366 -6.823 -7.543 1.00 0.00 H new ATOM 0 HB VAL A 26 3.648 -5.753 -6.608 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.960 -6.321 -4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.702 -5.082 -4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.241 -6.767 -4.120 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.357 -8.024 -5.981 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.655 -8.540 -5.938 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.390 -8.023 -7.474 1.00 0.00 H new ATOM 360 N PHE A 27 0.224 -5.414 -4.801 1.00 0.00 N ATOM 361 CA PHE A 27 -0.754 -5.542 -3.728 1.00 0.00 C ATOM 362 C PHE A 27 -2.075 -6.091 -4.259 1.00 0.00 C ATOM 363 O PHE A 27 -2.661 -7.003 -3.675 1.00 0.00 O ATOM 364 CB PHE A 27 -0.985 -4.187 -3.055 1.00 0.00 C ATOM 365 CG PHE A 27 -2.247 -4.128 -2.243 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.461 -3.838 -2.845 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.220 -4.364 -0.878 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.624 -3.783 -2.099 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.379 -4.310 -0.127 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.583 -4.020 -0.739 1.00 0.00 C ATOM 0 H PHE A 27 0.671 -4.499 -4.857 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.359 -6.242 -2.992 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.136 -3.962 -2.409 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.018 -3.411 -3.820 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.499 -3.653 -3.908 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.282 -4.593 -0.395 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.564 -3.555 -2.580 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.343 -4.494 0.937 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.491 -3.979 -0.155 1.00 0.00 H new ATOM 380 N VAL A 28 -2.540 -5.527 -5.369 1.00 0.00 N ATOM 381 CA VAL A 28 -3.791 -5.959 -5.980 1.00 0.00 C ATOM 382 C VAL A 28 -3.534 -6.758 -7.253 1.00 0.00 C ATOM 383 O VAL A 28 -4.465 -7.100 -7.982 1.00 0.00 O ATOM 384 CB VAL A 28 -4.696 -4.759 -6.315 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.952 -3.754 -7.181 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.970 -5.228 -7.002 1.00 0.00 C ATOM 0 H VAL A 28 -2.069 -4.770 -5.864 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.296 -6.593 -5.252 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.974 -4.264 -5.384 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.608 -2.913 -7.407 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.072 -3.395 -6.647 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.642 -4.233 -8.110 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.598 -4.367 -7.231 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.715 -5.748 -7.926 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.511 -5.906 -6.342 1.00 0.00 H new ATOM 396 N SER A 29 -2.264 -7.054 -7.514 1.00 0.00 N ATOM 397 CA SER A 29 -1.884 -7.810 -8.701 1.00 0.00 C ATOM 398 C SER A 29 -1.587 -9.264 -8.346 1.00 0.00 C ATOM 399 O SER A 29 -2.079 -10.187 -8.996 1.00 0.00 O ATOM 400 CB SER A 29 -0.661 -7.176 -9.365 1.00 0.00 C ATOM 401 OG SER A 29 -0.675 -7.386 -10.766 1.00 0.00 O ATOM 0 H SER A 29 -1.482 -6.782 -6.919 1.00 0.00 H new ATOM 0 HA SER A 29 -2.720 -7.788 -9.400 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.643 -6.107 -9.155 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.248 -7.600 -8.940 1.00 0.00 H new ATOM 0 HG SER A 29 0.116 -6.970 -11.167 1.00 0.00 H new ATOM 407 N VAL A 30 -0.779 -9.461 -7.309 1.00 0.00 N ATOM 408 CA VAL A 30 -0.416 -10.802 -6.866 1.00 0.00 C ATOM 409 C VAL A 30 -1.079 -11.138 -5.535 1.00 0.00 C ATOM 410 O VAL A 30 -1.616 -12.232 -5.354 1.00 0.00 O ATOM 411 CB VAL A 30 1.110 -10.951 -6.719 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.823 -10.354 -7.923 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.587 -10.300 -5.430 1.00 0.00 C ATOM 0 H VAL A 30 -0.363 -8.709 -6.760 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.769 -11.495 -7.630 1.00 0.00 H new ATOM 0 HB VAL A 30 1.351 -12.013 -6.674 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.900 -10.468 -7.802 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.503 -10.870 -8.828 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.577 -9.295 -8.003 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.667 -10.415 -5.343 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.335 -9.240 -5.443 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.101 -10.778 -4.579 1.00 0.00 H new ATOM 423 N THR A 31 -1.039 -10.190 -4.603 1.00 0.00 N ATOM 424 CA THR A 31 -1.635 -10.386 -3.288 1.00 0.00 C ATOM 425 C THR A 31 -1.562 -9.111 -2.456 1.00 0.00 C ATOM 426 O THR A 31 -0.586 -8.363 -2.531 1.00 0.00 O ATOM 427 CB THR A 31 -0.940 -11.527 -2.520 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.642 -11.796 -1.302 1.00 0.00 O ATOM 429 CG2 THR A 31 0.505 -11.168 -2.210 1.00 0.00 C ATOM 0 H THR A 31 -0.600 -9.279 -4.735 1.00 0.00 H new ATOM 0 HA THR A 31 -2.680 -10.651 -3.451 1.00 0.00 H new ATOM 0 HB THR A 31 -0.950 -12.418 -3.148 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.195 -12.523 -0.821 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.975 -11.988 -1.668 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.044 -10.992 -3.141 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.533 -10.266 -1.599 1.00 0.00 H new ATOM 437 N LYS A 32 -2.599 -8.868 -1.662 1.00 0.00 N ATOM 438 CA LYS A 32 -2.652 -7.683 -0.813 1.00 0.00 C ATOM 439 C LYS A 32 -1.778 -7.861 0.424 1.00 0.00 C ATOM 440 O LYS A 32 -1.181 -6.904 0.917 1.00 0.00 O ATOM 441 CB LYS A 32 -4.096 -7.395 -0.394 1.00 0.00 C ATOM 442 CG LYS A 32 -4.997 -7.001 -1.551 1.00 0.00 C ATOM 443 CD LYS A 32 -6.402 -6.672 -1.076 1.00 0.00 C ATOM 444 CE LYS A 32 -7.383 -6.605 -2.237 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.786 -6.438 -1.769 1.00 0.00 N ATOM 0 H LYS A 32 -3.415 -9.476 -1.588 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.271 -6.838 -1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.508 -8.280 0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.098 -6.595 0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.574 -6.138 -2.065 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.038 -7.815 -2.275 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.732 -7.427 -0.363 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.395 -5.718 -0.549 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.117 -5.774 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.305 -7.515 -2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.423 -6.397 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.049 -7.244 -1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.867 -5.557 -1.223 1.00 0.00 H new ATOM 459 N TYR A 33 -1.708 -9.091 0.921 1.00 0.00 N ATOM 460 CA TYR A 33 -0.907 -9.393 2.102 1.00 0.00 C ATOM 461 C TYR A 33 0.270 -10.296 1.746 1.00 0.00 C ATOM 462 O TYR A 33 0.226 -11.514 1.918 1.00 0.00 O ATOM 463 CB TYR A 33 -1.772 -10.062 3.172 1.00 0.00 C ATOM 464 CG TYR A 33 -2.454 -9.082 4.099 1.00 0.00 C ATOM 465 CD1 TYR A 33 -3.349 -8.139 3.610 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.204 -9.100 5.466 1.00 0.00 C ATOM 467 CE1 TYR A 33 -3.973 -7.241 4.453 1.00 0.00 C ATOM 468 CE2 TYR A 33 -2.825 -8.207 6.318 1.00 0.00 C ATOM 469 CZ TYR A 33 -3.708 -7.279 5.807 1.00 0.00 C ATOM 470 OH TYR A 33 -4.330 -6.388 6.651 1.00 0.00 O ATOM 0 H TYR A 33 -2.196 -9.895 0.525 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.515 -8.454 2.494 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.530 -10.675 2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.150 -10.735 3.762 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.561 -8.108 2.551 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.512 -9.825 5.869 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.664 -6.513 4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.620 -8.236 7.378 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.035 -6.549 7.572 1.00 0.00 H new ATOM 480 N PRO A 34 1.350 -9.685 1.236 1.00 0.00 N ATOM 481 CA PRO A 34 2.561 -10.412 0.846 1.00 0.00 C ATOM 482 C PRO A 34 3.319 -10.964 2.048 1.00 0.00 C ATOM 483 O PRO A 34 3.076 -10.560 3.186 1.00 0.00 O ATOM 484 CB PRO A 34 3.397 -9.350 0.128 1.00 0.00 C ATOM 485 CG PRO A 34 2.933 -8.054 0.697 1.00 0.00 C ATOM 486 CD PRO A 34 1.472 -8.236 1.003 1.00 0.00 C ATOM 0 HA PRO A 34 2.333 -11.282 0.231 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.462 -9.500 0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.242 -9.387 -0.950 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.492 -7.801 1.598 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.085 -7.240 -0.012 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.170 -7.661 1.879 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.844 -7.908 0.175 1.00 0.00 H new ATOM 494 N ASP A 35 4.238 -11.888 1.789 1.00 0.00 N ATOM 495 CA ASP A 35 5.033 -12.494 2.851 1.00 0.00 C ATOM 496 C ASP A 35 6.522 -12.262 2.615 1.00 0.00 C ATOM 497 O ASP A 35 6.926 -11.807 1.545 1.00 0.00 O ATOM 498 CB ASP A 35 4.746 -13.993 2.940 1.00 0.00 C ATOM 499 CG ASP A 35 3.466 -14.293 3.696 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.600 -13.397 3.776 1.00 0.00 O ATOM 501 OD2 ASP A 35 3.330 -15.425 4.206 1.00 0.00 O ATOM 0 H ASP A 35 4.451 -12.234 0.853 1.00 0.00 H new ATOM 0 HA ASP A 35 4.755 -12.022 3.793 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.676 -14.407 1.934 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.581 -14.491 3.433 1.00 0.00 H new ATOM 506 N GLU A 36 7.332 -12.576 3.621 1.00 0.00 N ATOM 507 CA GLU A 36 8.776 -12.400 3.522 1.00 0.00 C ATOM 508 C GLU A 36 9.275 -12.765 2.126 1.00 0.00 C ATOM 509 O GLU A 36 9.980 -11.988 1.483 1.00 0.00 O ATOM 510 CB GLU A 36 9.490 -13.256 4.570 1.00 0.00 C ATOM 511 CG GLU A 36 11.005 -13.147 4.516 1.00 0.00 C ATOM 512 CD GLU A 36 11.542 -12.036 5.397 1.00 0.00 C ATOM 513 OE1 GLU A 36 10.885 -11.708 6.407 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.620 -11.494 5.076 1.00 0.00 O ATOM 0 H GLU A 36 7.013 -12.953 4.513 1.00 0.00 H new ATOM 0 HA GLU A 36 9.001 -11.350 3.707 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.148 -12.961 5.562 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.204 -14.299 4.431 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.445 -14.095 4.825 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.316 -12.972 3.486 1.00 0.00 H new ATOM 521 N LYS A 37 8.903 -13.955 1.665 1.00 0.00 N ATOM 522 CA LYS A 37 9.311 -14.425 0.346 1.00 0.00 C ATOM 523 C LYS A 37 9.358 -13.273 -0.652 1.00 0.00 C ATOM 524 O LYS A 37 10.397 -13.006 -1.256 1.00 0.00 O ATOM 525 CB LYS A 37 8.348 -15.506 -0.152 1.00 0.00 C ATOM 526 CG LYS A 37 8.757 -16.914 0.244 1.00 0.00 C ATOM 527 CD LYS A 37 8.101 -17.957 -0.645 1.00 0.00 C ATOM 528 CE LYS A 37 8.345 -19.366 -0.126 1.00 0.00 C ATOM 529 NZ LYS A 37 7.705 -20.394 -0.993 1.00 0.00 N ATOM 0 H LYS A 37 8.320 -14.611 2.185 1.00 0.00 H new ATOM 0 HA LYS A 37 10.312 -14.849 0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.352 -15.302 0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.281 -15.448 -1.238 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.841 -17.010 0.180 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.481 -17.095 1.283 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.029 -17.769 -0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.491 -17.869 -1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.418 -19.553 -0.072 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.955 -19.452 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.894 -21.341 -0.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.678 -20.231 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.095 -20.329 -1.955 1.00 0.00 H new ATOM 543 N ARG A 38 8.228 -12.594 -0.819 1.00 0.00 N ATOM 544 CA ARG A 38 8.142 -11.470 -1.744 1.00 0.00 C ATOM 545 C ARG A 38 8.992 -10.300 -1.258 1.00 0.00 C ATOM 546 O ARG A 38 9.808 -9.759 -2.005 1.00 0.00 O ATOM 547 CB ARG A 38 6.688 -11.025 -1.906 1.00 0.00 C ATOM 548 CG ARG A 38 6.475 -10.040 -3.043 1.00 0.00 C ATOM 549 CD ARG A 38 4.997 -9.860 -3.355 1.00 0.00 C ATOM 550 NE ARG A 38 4.501 -10.889 -4.266 1.00 0.00 N ATOM 551 CZ ARG A 38 3.979 -12.041 -3.858 1.00 0.00 C ATOM 552 NH1 ARG A 38 3.884 -12.308 -2.563 1.00 0.00 N ATOM 553 NH2 ARG A 38 3.549 -12.927 -4.748 1.00 0.00 N ATOM 0 H ARG A 38 7.360 -12.802 -0.326 1.00 0.00 H new ATOM 0 HA ARG A 38 8.524 -11.798 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.065 -11.903 -2.076 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.350 -10.570 -0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.912 -9.077 -2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.996 -10.392 -3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.424 -9.890 -2.428 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.837 -8.877 -3.797 1.00 0.00 H new ATOM 0 HE ARG A 38 4.558 -10.714 -5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.212 -11.628 -1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.483 -13.193 -2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.619 -12.724 -5.745 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.148 -13.811 -4.435 1.00 0.00 H new ATOM 567 N LEU A 39 8.794 -9.913 -0.002 1.00 0.00 N ATOM 568 CA LEU A 39 9.542 -8.806 0.584 1.00 0.00 C ATOM 569 C LEU A 39 11.017 -8.882 0.202 1.00 0.00 C ATOM 570 O LEU A 39 11.659 -7.861 -0.046 1.00 0.00 O ATOM 571 CB LEU A 39 9.396 -8.817 2.107 1.00 0.00 C ATOM 572 CG LEU A 39 8.211 -8.035 2.673 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.162 -6.636 2.080 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.908 -8.775 2.407 1.00 0.00 C ATOM 0 H LEU A 39 8.122 -10.349 0.630 1.00 0.00 H new ATOM 0 HA LEU A 39 9.133 -7.875 0.192 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.313 -9.853 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.311 -8.416 2.543 1.00 0.00 H new ATOM 0 HG LEU A 39 8.341 -7.945 3.751 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.312 -6.095 2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.083 -6.106 2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.056 -6.703 0.997 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.075 -8.204 2.817 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.771 -8.896 1.332 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.943 -9.756 2.881 1.00 0.00 H new ATOM 586 N LYS A 40 11.548 -10.099 0.155 1.00 0.00 N ATOM 587 CA LYS A 40 12.947 -10.310 -0.200 1.00 0.00 C ATOM 588 C LYS A 40 13.309 -9.539 -1.465 1.00 0.00 C ATOM 589 O LYS A 40 14.324 -8.844 -1.510 1.00 0.00 O ATOM 590 CB LYS A 40 13.223 -11.802 -0.403 1.00 0.00 C ATOM 591 CG LYS A 40 13.076 -12.625 0.865 1.00 0.00 C ATOM 592 CD LYS A 40 14.328 -12.556 1.723 1.00 0.00 C ATOM 593 CE LYS A 40 14.322 -13.625 2.805 1.00 0.00 C ATOM 594 NZ LYS A 40 15.253 -13.292 3.919 1.00 0.00 N ATOM 0 H LYS A 40 11.031 -10.954 0.358 1.00 0.00 H new ATOM 0 HA LYS A 40 13.564 -9.940 0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.540 -12.190 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.234 -11.926 -0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.221 -12.264 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.869 -13.663 0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.209 -12.679 1.093 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.401 -11.571 2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.312 -13.738 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.604 -14.584 2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 15.220 -14.045 4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.221 -13.209 3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.969 -12.390 4.351 1.00 0.00 H new ATOM 608 N GLY A 41 12.472 -9.664 -2.490 1.00 0.00 N ATOM 609 CA GLY A 41 12.722 -8.972 -3.741 1.00 0.00 C ATOM 610 C GLY A 41 12.620 -7.466 -3.600 1.00 0.00 C ATOM 611 O GLY A 41 13.601 -6.749 -3.803 1.00 0.00 O ATOM 0 H GLY A 41 11.625 -10.232 -2.477 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.716 -9.233 -4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.008 -9.313 -4.491 1.00 0.00 H new ATOM 615 N LEU A 42 11.432 -6.985 -3.254 1.00 0.00 N ATOM 616 CA LEU A 42 11.205 -5.553 -3.088 1.00 0.00 C ATOM 617 C LEU A 42 12.305 -4.922 -2.240 1.00 0.00 C ATOM 618 O LEU A 42 12.694 -3.776 -2.463 1.00 0.00 O ATOM 619 CB LEU A 42 9.841 -5.304 -2.441 1.00 0.00 C ATOM 620 CG LEU A 42 8.622 -5.559 -3.328 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.346 -5.537 -2.501 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.552 -4.531 -4.448 1.00 0.00 C ATOM 0 H LEU A 42 10.610 -7.565 -3.083 1.00 0.00 H new ATOM 0 HA LEU A 42 11.222 -5.091 -4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.760 -5.935 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.807 -4.270 -2.099 1.00 0.00 H new ATOM 0 HG LEU A 42 8.723 -6.548 -3.776 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.489 -5.720 -3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.395 -6.312 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.238 -4.563 -2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.678 -4.728 -5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.475 -3.531 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.453 -4.596 -5.058 1.00 0.00 H new ATOM 634 N SER A 43 12.803 -5.679 -1.267 1.00 0.00 N ATOM 635 CA SER A 43 13.857 -5.194 -0.384 1.00 0.00 C ATOM 636 C SER A 43 15.037 -4.658 -1.190 1.00 0.00 C ATOM 637 O SER A 43 15.601 -3.613 -0.868 1.00 0.00 O ATOM 638 CB SER A 43 14.327 -6.313 0.547 1.00 0.00 C ATOM 639 OG SER A 43 15.421 -5.889 1.341 1.00 0.00 O ATOM 0 H SER A 43 12.493 -6.631 -1.071 1.00 0.00 H new ATOM 0 HA SER A 43 13.449 -4.380 0.215 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.505 -6.624 1.191 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.617 -7.183 -0.042 1.00 0.00 H new ATOM 0 HG SER A 43 15.347 -4.927 1.512 1.00 0.00 H new ATOM 645 N LYS A 44 15.404 -5.383 -2.242 1.00 0.00 N ATOM 646 CA LYS A 44 16.516 -4.983 -3.097 1.00 0.00 C ATOM 647 C LYS A 44 16.044 -4.034 -4.194 1.00 0.00 C ATOM 648 O LYS A 44 16.686 -3.022 -4.469 1.00 0.00 O ATOM 649 CB LYS A 44 17.175 -6.215 -3.721 1.00 0.00 C ATOM 650 CG LYS A 44 18.267 -6.824 -2.859 1.00 0.00 C ATOM 651 CD LYS A 44 18.612 -8.233 -3.309 1.00 0.00 C ATOM 652 CE LYS A 44 19.703 -8.227 -4.369 1.00 0.00 C ATOM 653 NZ LYS A 44 19.160 -7.931 -5.723 1.00 0.00 N ATOM 0 H LYS A 44 14.947 -6.251 -2.523 1.00 0.00 H new ATOM 0 HA LYS A 44 17.248 -4.461 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.411 -6.969 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.598 -5.940 -4.687 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.158 -6.198 -2.904 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.943 -6.843 -1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 44 18.940 -8.820 -2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 44 17.720 -8.718 -3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.457 -7.484 -4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.202 -9.196 -4.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.772 -8.363 -6.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 18.199 -8.321 -5.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.129 -6.901 -5.867 1.00 0.00 H new ATOM 667 N GLN A 45 14.917 -4.369 -4.815 1.00 0.00 N ATOM 668 CA GLN A 45 14.360 -3.545 -5.882 1.00 0.00 C ATOM 669 C GLN A 45 14.311 -2.079 -5.467 1.00 0.00 C ATOM 670 O GLN A 45 14.847 -1.210 -6.156 1.00 0.00 O ATOM 671 CB GLN A 45 12.957 -4.031 -6.250 1.00 0.00 C ATOM 672 CG GLN A 45 12.336 -3.273 -7.412 1.00 0.00 C ATOM 673 CD GLN A 45 10.888 -3.655 -7.651 1.00 0.00 C ATOM 674 OE1 GLN A 45 9.984 -3.159 -6.978 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.661 -4.541 -8.613 1.00 0.00 N ATOM 0 H GLN A 45 14.373 -5.204 -4.598 1.00 0.00 H new ATOM 0 HA GLN A 45 15.008 -3.635 -6.754 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.003 -5.091 -6.501 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.309 -3.938 -5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.398 -2.202 -7.217 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.913 -3.466 -8.317 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.441 -4.926 -9.146 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.707 -4.837 -8.819 1.00 0.00 H new ATOM 684 N LEU A 46 13.663 -1.809 -4.339 1.00 0.00 N ATOM 685 CA LEU A 46 13.543 -0.446 -3.833 1.00 0.00 C ATOM 686 C LEU A 46 14.528 -0.200 -2.694 1.00 0.00 C ATOM 687 O LEU A 46 14.285 0.632 -1.819 1.00 0.00 O ATOM 688 CB LEU A 46 12.115 -0.184 -3.353 1.00 0.00 C ATOM 689 CG LEU A 46 11.008 -0.416 -4.382 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.718 -0.836 -3.693 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.785 0.836 -5.217 1.00 0.00 C ATOM 0 H LEU A 46 13.213 -2.516 -3.758 1.00 0.00 H new ATOM 0 HA LEU A 46 13.778 0.240 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.921 -0.821 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.053 0.848 -3.008 1.00 0.00 H new ATOM 0 HG LEU A 46 11.320 -1.221 -5.047 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.942 -0.997 -4.441 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.885 -1.760 -3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.402 -0.053 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.994 0.652 -5.944 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.495 1.661 -4.566 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.706 1.093 -5.740 1.00 0.00 H new ATOM 703 N ASP A 47 15.639 -0.927 -2.712 1.00 0.00 N ATOM 704 CA ASP A 47 16.663 -0.785 -1.683 1.00 0.00 C ATOM 705 C ASP A 47 16.031 -0.495 -0.325 1.00 0.00 C ATOM 706 O ASP A 47 16.493 0.376 0.412 1.00 0.00 O ATOM 707 CB ASP A 47 17.639 0.332 -2.054 1.00 0.00 C ATOM 708 CG ASP A 47 18.711 0.538 -1.003 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.015 -0.426 -0.268 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.248 1.661 -0.915 1.00 0.00 O ATOM 0 H ASP A 47 15.854 -1.621 -3.428 1.00 0.00 H new ATOM 0 HA ASP A 47 17.209 -1.726 -1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 47 18.110 0.096 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.087 1.262 -2.192 1.00 0.00 H new ATOM 715 N TRP A 48 14.973 -1.230 -0.002 1.00 0.00 N ATOM 716 CA TRP A 48 14.277 -1.051 1.268 1.00 0.00 C ATOM 717 C TRP A 48 14.496 -2.250 2.183 1.00 0.00 C ATOM 718 O TRP A 48 15.235 -3.174 1.844 1.00 0.00 O ATOM 719 CB TRP A 48 12.781 -0.843 1.027 1.00 0.00 C ATOM 720 CG TRP A 48 12.401 0.596 0.850 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.230 1.625 0.505 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.098 1.165 1.012 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.519 2.800 0.442 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.209 2.544 0.749 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.847 0.643 1.353 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.117 3.405 0.816 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.764 1.499 1.420 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.904 2.867 1.152 1.00 0.00 C ATOM 0 H TRP A 48 14.578 -1.955 -0.601 1.00 0.00 H new ATOM 0 HA TRP A 48 14.686 -0.167 1.757 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.482 -1.402 0.140 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.224 -1.257 1.867 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.288 1.530 0.310 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.905 3.714 0.205 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.729 -0.410 1.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.223 4.460 0.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.793 1.107 1.684 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.038 3.510 1.212 1.00 0.00 H new ATOM 739 N SER A 49 13.849 -2.230 3.344 1.00 0.00 N ATOM 740 CA SER A 49 13.977 -3.315 4.309 1.00 0.00 C ATOM 741 C SER A 49 12.690 -4.130 4.383 1.00 0.00 C ATOM 742 O SER A 49 11.590 -3.587 4.280 1.00 0.00 O ATOM 743 CB SER A 49 14.321 -2.758 5.692 1.00 0.00 C ATOM 744 OG SER A 49 15.488 -1.955 5.642 1.00 0.00 O ATOM 0 H SER A 49 13.231 -1.474 3.639 1.00 0.00 H new ATOM 0 HA SER A 49 14.783 -3.970 3.978 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.485 -2.168 6.068 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.471 -3.580 6.392 1.00 0.00 H new ATOM 0 HG SER A 49 15.686 -1.609 6.537 1.00 0.00 H new ATOM 750 N VAL A 50 12.836 -5.440 4.562 1.00 0.00 N ATOM 751 CA VAL A 50 11.686 -6.332 4.651 1.00 0.00 C ATOM 752 C VAL A 50 10.613 -5.756 5.569 1.00 0.00 C ATOM 753 O VAL A 50 9.419 -5.954 5.345 1.00 0.00 O ATOM 754 CB VAL A 50 12.095 -7.724 5.167 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.964 -7.600 6.409 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.862 -8.569 5.451 1.00 0.00 C ATOM 0 H VAL A 50 13.739 -5.906 4.648 1.00 0.00 H new ATOM 0 HA VAL A 50 11.283 -6.430 3.643 1.00 0.00 H new ATOM 0 HB VAL A 50 12.679 -8.222 4.393 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.243 -8.594 6.759 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.864 -7.034 6.168 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.409 -7.083 7.191 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.169 -9.550 5.815 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.250 -8.077 6.207 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.283 -8.687 4.535 1.00 0.00 H new ATOM 766 N ARG A 51 11.047 -5.043 6.602 1.00 0.00 N ATOM 767 CA ARG A 51 10.124 -4.438 7.555 1.00 0.00 C ATOM 768 C ARG A 51 9.586 -3.113 7.025 1.00 0.00 C ATOM 769 O ARG A 51 8.375 -2.903 6.959 1.00 0.00 O ATOM 770 CB ARG A 51 10.818 -4.218 8.901 1.00 0.00 C ATOM 771 CG ARG A 51 10.694 -5.398 9.850 1.00 0.00 C ATOM 772 CD ARG A 51 11.764 -6.445 9.581 1.00 0.00 C ATOM 773 NE ARG A 51 13.101 -5.860 9.527 1.00 0.00 N ATOM 774 CZ ARG A 51 13.733 -5.372 10.589 1.00 0.00 C ATOM 775 NH1 ARG A 51 13.151 -5.399 11.781 1.00 0.00 N ATOM 776 NH2 ARG A 51 14.948 -4.856 10.461 1.00 0.00 N ATOM 0 H ARG A 51 12.032 -4.870 6.801 1.00 0.00 H new ATOM 0 HA ARG A 51 9.286 -5.121 7.694 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.874 -4.013 8.726 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.396 -3.333 9.378 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.776 -5.049 10.879 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.707 -5.849 9.744 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.732 -7.205 10.362 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.550 -6.948 8.638 1.00 0.00 H new ATOM 0 HE ARG A 51 13.576 -5.824 8.625 1.00 0.00 H new ATOM 0 HH11 ARG A 51 12.217 -5.795 11.883 1.00 0.00 H new ATOM 0 HH12 ARG A 51 13.638 -5.024 12.595 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.399 -4.833 9.546 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.432 -4.482 11.277 1.00 0.00 H new ATOM 790 N LYS A 52 10.495 -2.220 6.648 1.00 0.00 N ATOM 791 CA LYS A 52 10.114 -0.914 6.123 1.00 0.00 C ATOM 792 C LYS A 52 9.024 -1.051 5.064 1.00 0.00 C ATOM 793 O LYS A 52 8.068 -0.274 5.041 1.00 0.00 O ATOM 794 CB LYS A 52 11.332 -0.205 5.527 1.00 0.00 C ATOM 795 CG LYS A 52 11.092 1.263 5.220 1.00 0.00 C ATOM 796 CD LYS A 52 12.273 1.880 4.490 1.00 0.00 C ATOM 797 CE LYS A 52 12.098 3.381 4.317 1.00 0.00 C ATOM 798 NZ LYS A 52 13.286 4.007 3.672 1.00 0.00 N ATOM 0 H LYS A 52 11.502 -2.377 6.696 1.00 0.00 H new ATOM 0 HA LYS A 52 9.723 -0.319 6.948 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.167 -0.290 6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.627 -0.716 4.610 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.193 1.366 4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.913 1.805 6.148 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.190 1.681 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.384 1.410 3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.212 3.576 3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.928 3.841 5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.255 5.037 3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.154 3.625 4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.279 3.797 2.653 1.00 0.00 H new ATOM 812 N ILE A 53 9.173 -2.042 4.193 1.00 0.00 N ATOM 813 CA ILE A 53 8.199 -2.281 3.134 1.00 0.00 C ATOM 814 C ILE A 53 6.851 -2.700 3.711 1.00 0.00 C ATOM 815 O ILE A 53 5.820 -2.104 3.401 1.00 0.00 O ATOM 816 CB ILE A 53 8.686 -3.366 2.156 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.013 -2.950 1.517 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.635 -3.626 1.087 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.775 -4.102 0.901 1.00 0.00 C ATOM 0 H ILE A 53 9.958 -2.693 4.199 1.00 0.00 H new ATOM 0 HA ILE A 53 8.084 -1.342 2.593 1.00 0.00 H new ATOM 0 HB ILE A 53 8.847 -4.290 2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.818 -2.202 0.749 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.638 -2.475 2.273 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.994 -4.395 0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.712 -3.962 1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.445 -2.707 0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.704 -3.733 0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.001 -4.841 1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.169 -4.564 0.121 1.00 0.00 H new ATOM 831 N GLN A 54 6.869 -3.728 4.554 1.00 0.00 N ATOM 832 CA GLN A 54 5.647 -4.226 5.175 1.00 0.00 C ATOM 833 C GLN A 54 4.753 -3.074 5.620 1.00 0.00 C ATOM 834 O GLN A 54 3.564 -3.038 5.300 1.00 0.00 O ATOM 835 CB GLN A 54 5.986 -5.116 6.373 1.00 0.00 C ATOM 836 CG GLN A 54 6.418 -6.520 5.985 1.00 0.00 C ATOM 837 CD GLN A 54 5.249 -7.476 5.854 1.00 0.00 C ATOM 838 OE1 GLN A 54 4.103 -7.055 5.693 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.532 -8.772 5.922 1.00 0.00 N ATOM 0 H GLN A 54 7.715 -4.231 4.822 1.00 0.00 H new ATOM 0 HA GLN A 54 5.107 -4.815 4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.783 -4.646 6.950 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.115 -5.180 7.025 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.958 -6.481 5.039 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.112 -6.902 6.733 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.496 -9.077 6.056 1.00 0.00 H new ATOM 0 HE22 GLN A 54 4.785 -9.462 5.840 1.00 0.00 H new ATOM 848 N CYS A 55 5.332 -2.133 6.358 1.00 0.00 N ATOM 849 CA CYS A 55 4.587 -0.978 6.847 1.00 0.00 C ATOM 850 C CYS A 55 3.838 -0.292 5.709 1.00 0.00 C ATOM 851 O CYS A 55 2.679 0.093 5.859 1.00 0.00 O ATOM 852 CB CYS A 55 5.532 0.015 7.524 1.00 0.00 C ATOM 853 SG CYS A 55 4.710 1.166 8.651 1.00 0.00 S ATOM 0 H CYS A 55 6.315 -2.147 6.631 1.00 0.00 H new ATOM 0 HA CYS A 55 3.858 -1.330 7.577 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.289 -0.540 8.078 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.053 0.586 6.756 1.00 0.00 H new ATOM 0 HG CYS A 55 5.592 1.964 9.176 1.00 0.00 H new ATOM 859 N TRP A 56 4.509 -0.143 4.572 1.00 0.00 N ATOM 860 CA TRP A 56 3.907 0.499 3.409 1.00 0.00 C ATOM 861 C TRP A 56 2.640 -0.232 2.979 1.00 0.00 C ATOM 862 O TRP A 56 1.593 0.384 2.781 1.00 0.00 O ATOM 863 CB TRP A 56 4.905 0.541 2.251 1.00 0.00 C ATOM 864 CG TRP A 56 4.420 1.337 1.077 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.749 2.626 0.770 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.519 0.896 0.056 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.105 3.013 -0.381 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.345 1.970 -0.839 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.842 -0.302 -0.190 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.523 1.880 -1.959 1.00 0.00 C ATOM 871 CZ3 TRP A 56 2.026 -0.390 -1.302 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.873 0.695 -2.176 1.00 0.00 C ATOM 0 H TRP A 56 5.469 -0.458 4.431 1.00 0.00 H new ATOM 0 HA TRP A 56 3.639 1.519 3.685 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.844 0.966 2.606 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.118 -0.478 1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.417 3.249 1.346 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.181 3.929 -0.823 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.955 -1.144 0.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.402 2.715 -2.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.497 -1.310 -1.501 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.230 0.594 -3.038 1.00 0.00 H new ATOM 883 N PHE A 57 2.742 -1.550 2.835 1.00 0.00 N ATOM 884 CA PHE A 57 1.604 -2.365 2.427 1.00 0.00 C ATOM 885 C PHE A 57 0.425 -2.165 3.374 1.00 0.00 C ATOM 886 O PHE A 57 -0.733 -2.211 2.959 1.00 0.00 O ATOM 887 CB PHE A 57 1.996 -3.843 2.388 1.00 0.00 C ATOM 888 CG PHE A 57 2.560 -4.279 1.066 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.720 -4.590 0.009 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.929 -4.377 0.879 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.236 -4.992 -1.209 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.451 -4.778 -0.336 1.00 0.00 C ATOM 893 CZ PHE A 57 3.603 -5.085 -1.382 1.00 0.00 C ATOM 0 H PHE A 57 3.601 -2.076 2.995 1.00 0.00 H new ATOM 0 HA PHE A 57 1.303 -2.050 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.731 -4.036 3.169 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.120 -4.449 2.618 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.650 -4.518 0.138 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.597 -4.137 1.693 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.570 -5.233 -2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.520 -4.851 -0.467 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.008 -5.397 -2.333 1.00 0.00 H new ATOM 903 N ARG A 58 0.728 -1.942 4.649 1.00 0.00 N ATOM 904 CA ARG A 58 -0.306 -1.737 5.656 1.00 0.00 C ATOM 905 C ARG A 58 -0.986 -0.384 5.468 1.00 0.00 C ATOM 906 O ARG A 58 -2.207 -0.270 5.582 1.00 0.00 O ATOM 907 CB ARG A 58 0.295 -1.827 7.060 1.00 0.00 C ATOM 908 CG ARG A 58 0.680 -3.240 7.468 1.00 0.00 C ATOM 909 CD ARG A 58 1.249 -3.277 8.878 1.00 0.00 C ATOM 910 NE ARG A 58 0.309 -2.747 9.862 1.00 0.00 N ATOM 911 CZ ARG A 58 -0.730 -3.431 10.328 1.00 0.00 C ATOM 912 NH1 ARG A 58 -0.960 -4.666 9.902 1.00 0.00 N ATOM 913 NH2 ARG A 58 -1.540 -2.881 11.223 1.00 0.00 N ATOM 0 H ARG A 58 1.681 -1.899 5.009 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.054 -2.521 5.538 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.178 -1.190 7.110 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.423 -1.433 7.779 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.195 -3.888 7.410 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.416 -3.635 6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.506 -4.304 9.138 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.173 -2.699 8.911 1.00 0.00 H new ATOM 0 HE ARG A 58 0.458 -1.800 10.210 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.338 -5.093 9.215 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.759 -5.189 10.261 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.365 -1.932 11.554 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.338 -3.407 11.580 1.00 0.00 H new ATOM 927 N HIS A 59 -0.188 0.639 5.181 1.00 0.00 N ATOM 928 CA HIS A 59 -0.714 1.985 4.977 1.00 0.00 C ATOM 929 C HIS A 59 -1.554 2.053 3.705 1.00 0.00 C ATOM 930 O HIS A 59 -2.617 2.673 3.685 1.00 0.00 O ATOM 931 CB HIS A 59 0.431 2.996 4.901 1.00 0.00 C ATOM 932 CG HIS A 59 0.015 4.396 5.231 1.00 0.00 C ATOM 933 ND1 HIS A 59 -0.994 5.059 4.564 1.00 0.00 N ATOM 934 CD2 HIS A 59 0.478 5.261 6.164 1.00 0.00 C ATOM 935 CE1 HIS A 59 -1.133 6.270 5.072 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.252 6.418 6.045 1.00 0.00 N ATOM 0 H HIS A 59 0.825 0.562 5.084 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.352 2.232 5.826 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.222 2.689 5.586 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.854 2.978 3.897 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -1.547 4.674 3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 59 1.274 5.076 6.870 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -1.846 7.013 4.747 1.00 0.00 H new