USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 344 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 17 LYS NZ :NH3+ -147:sc= -0.0103 (180deg=-0.447) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.223 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 46 ASN : amide:sc= -4.45! C(o=-4.5!,f=-7!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.161 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0.058 USER MOD Single : A 58 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.278) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.622 -1.589 -2.156 1.00 0.00 N ATOM 195 CA ARG A 12 -0.267 -2.109 -2.260 1.00 0.00 C ATOM 196 C ARG A 12 0.736 -1.009 -1.906 1.00 0.00 C ATOM 197 O ARG A 12 1.289 -0.344 -2.779 1.00 0.00 O ATOM 198 CB ARG A 12 -0.009 -2.686 -3.671 1.00 0.00 C ATOM 199 CG ARG A 12 -1.012 -3.764 -4.106 1.00 0.00 C ATOM 200 CD ARG A 12 -2.455 -3.274 -4.150 1.00 0.00 C ATOM 201 NE ARG A 12 -3.381 -4.344 -4.520 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.461 -4.874 -5.738 1.00 0.00 C ATOM 203 NH1 ARG A 12 -2.689 -4.424 -6.716 1.00 0.00 N ATOM 204 NH2 ARG A 12 -4.319 -5.856 -5.979 1.00 0.00 N ATOM 0 HA ARG A 12 -0.140 -2.927 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.033 -1.871 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.996 -3.108 -3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.732 -4.132 -5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.945 -4.609 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.733 -2.874 -3.175 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.540 -2.456 -4.866 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.005 -4.707 -3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.029 -3.667 -6.537 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.755 -4.834 -7.648 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.918 -6.205 -5.231 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.380 -6.262 -6.913 1.00 0.00 H new ATOM 218 N ILE A 13 0.928 -0.813 -0.600 1.00 0.00 N ATOM 219 CA ILE A 13 1.820 0.221 -0.065 1.00 0.00 C ATOM 220 C ILE A 13 1.139 1.591 -0.090 1.00 0.00 C ATOM 221 O ILE A 13 0.859 2.129 -1.162 1.00 0.00 O ATOM 222 CB ILE A 13 3.149 0.385 -0.847 1.00 0.00 C ATOM 223 CG1 ILE A 13 4.091 -0.814 -0.749 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.892 1.603 -0.306 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.420 -2.144 -0.576 1.00 0.00 C ATOM 0 H ILE A 13 0.468 -1.369 0.121 1.00 0.00 H new ATOM 0 HA ILE A 13 2.044 -0.117 0.947 1.00 0.00 H new ATOM 0 HB ILE A 13 2.869 0.490 -1.895 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.703 -0.849 -1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.768 -0.655 0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.829 1.728 -0.849 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.276 2.493 -0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.103 1.459 0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.175 -2.928 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.831 -2.138 0.341 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.765 -2.334 -1.426 1.00 0.00 H new ATOM 237 N VAL A 14 0.920 2.177 1.080 1.00 0.00 N ATOM 238 CA VAL A 14 0.339 3.514 1.151 1.00 0.00 C ATOM 239 C VAL A 14 1.460 4.538 1.302 1.00 0.00 C ATOM 240 O VAL A 14 1.266 5.729 1.059 1.00 0.00 O ATOM 241 CB VAL A 14 -0.689 3.680 2.306 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.364 2.776 3.465 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.757 5.114 2.803 1.00 0.00 C ATOM 0 H VAL A 14 1.132 1.755 1.984 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.212 3.675 0.225 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.659 3.404 1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.102 2.917 4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.382 1.738 3.133 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.628 3.017 3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.487 5.185 3.609 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.222 5.418 3.172 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.055 5.769 1.984 1.00 0.00 H new ATOM 253 N ASP A 15 2.637 4.057 1.697 1.00 0.00 N ATOM 254 CA ASP A 15 3.797 4.922 1.874 1.00 0.00 C ATOM 255 C ASP A 15 5.048 4.070 1.989 1.00 0.00 C ATOM 256 O ASP A 15 4.957 2.851 2.046 1.00 0.00 O ATOM 257 CB ASP A 15 3.641 5.804 3.112 1.00 0.00 C ATOM 258 CG ASP A 15 4.381 7.121 2.984 1.00 0.00 C ATOM 259 OD1 ASP A 15 3.982 7.946 2.135 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.358 7.328 3.734 1.00 0.00 O ATOM 0 H ASP A 15 2.811 3.073 1.900 1.00 0.00 H new ATOM 0 HA ASP A 15 3.881 5.577 1.007 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.583 6.001 3.283 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.010 5.267 3.986 1.00 0.00 H new ATOM 265 N GLU A 16 6.216 4.688 1.963 1.00 0.00 N ATOM 266 CA GLU A 16 7.447 3.917 2.027 1.00 0.00 C ATOM 267 C GLU A 16 8.609 4.731 2.590 1.00 0.00 C ATOM 268 O GLU A 16 8.681 5.949 2.427 1.00 0.00 O ATOM 269 CB GLU A 16 7.780 3.354 0.639 1.00 0.00 C ATOM 270 CG GLU A 16 7.111 4.110 -0.490 1.00 0.00 C ATOM 271 CD GLU A 16 7.398 5.598 -0.452 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.586 5.970 -0.351 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.436 6.391 -0.524 1.00 0.00 O ATOM 0 H GLU A 16 6.339 5.699 1.900 1.00 0.00 H new ATOM 0 HA GLU A 16 7.290 3.088 2.717 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.860 3.379 0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.477 2.308 0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.449 3.704 -1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.034 3.951 -0.439 1.00 0.00 H new ATOM 280 N LYS A 17 9.522 4.021 3.238 1.00 0.00 N ATOM 281 CA LYS A 17 10.711 4.605 3.839 1.00 0.00 C ATOM 282 C LYS A 17 11.965 3.963 3.268 1.00 0.00 C ATOM 283 O LYS A 17 12.138 2.734 3.336 1.00 0.00 O ATOM 284 CB LYS A 17 10.721 4.403 5.349 1.00 0.00 C ATOM 285 CG LYS A 17 10.397 5.653 6.148 1.00 0.00 C ATOM 286 CD LYS A 17 9.235 5.421 7.096 1.00 0.00 C ATOM 287 CE LYS A 17 9.418 4.160 7.931 1.00 0.00 C ATOM 288 NZ LYS A 17 9.420 4.458 9.390 1.00 0.00 N ATOM 0 H LYS A 17 9.456 3.011 3.362 1.00 0.00 H new ATOM 0 HA LYS A 17 10.695 5.671 3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.001 3.626 5.605 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.704 4.039 5.649 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.275 5.961 6.716 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.155 6.469 5.467 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.130 6.281 7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.311 5.345 6.524 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.618 3.455 7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.356 3.676 7.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.056 3.796 9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.749 5.432 9.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.456 4.354 9.767 1.00 0.00 H new ATOM 302 N LEU A 18 12.846 4.804 2.748 1.00 0.00 N ATOM 303 CA LEU A 18 14.107 4.348 2.187 1.00 0.00 C ATOM 304 C LEU A 18 15.276 4.856 3.012 1.00 0.00 C ATOM 305 O LEU A 18 15.138 5.781 3.812 1.00 0.00 O ATOM 306 CB LEU A 18 14.273 4.815 0.739 1.00 0.00 C ATOM 307 CG LEU A 18 12.980 4.909 -0.071 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.267 5.448 -1.464 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.310 3.547 -0.150 1.00 0.00 C ATOM 0 H LEU A 18 12.708 5.814 2.703 1.00 0.00 H new ATOM 0 HA LEU A 18 14.095 3.258 2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.751 5.794 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.952 4.131 0.230 1.00 0.00 H new ATOM 0 HG LEU A 18 12.301 5.599 0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.337 5.509 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.710 6.441 -1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.960 4.781 -1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.390 3.627 -0.729 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.983 2.838 -0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.076 3.198 0.856 1.00 0.00 H new ATOM 321 N ASP A 19 16.426 4.238 2.806 1.00 0.00 N ATOM 322 CA ASP A 19 17.639 4.609 3.522 1.00 0.00 C ATOM 323 C ASP A 19 18.528 5.492 2.646 1.00 0.00 C ATOM 324 O ASP A 19 18.119 5.922 1.567 1.00 0.00 O ATOM 325 CB ASP A 19 18.390 3.344 3.949 1.00 0.00 C ATOM 326 CG ASP A 19 18.715 2.446 2.771 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.778 2.959 1.634 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.901 1.229 2.985 1.00 0.00 O ATOM 0 H ASP A 19 16.548 3.471 2.144 1.00 0.00 H new ATOM 0 HA ASP A 19 17.369 5.178 4.411 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.314 3.625 4.455 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.787 2.791 4.670 1.00 0.00 H new ATOM 333 N ARG A 20 19.750 5.743 3.106 1.00 0.00 N ATOM 334 CA ARG A 20 20.704 6.564 2.358 1.00 0.00 C ATOM 335 C ARG A 20 21.265 5.795 1.158 1.00 0.00 C ATOM 336 O ARG A 20 22.038 6.334 0.366 1.00 0.00 O ATOM 337 CB ARG A 20 21.851 7.016 3.267 1.00 0.00 C ATOM 338 CG ARG A 20 21.412 7.393 4.675 1.00 0.00 C ATOM 339 CD ARG A 20 21.342 8.898 4.860 1.00 0.00 C ATOM 340 NE ARG A 20 20.095 9.455 4.340 1.00 0.00 N ATOM 341 CZ ARG A 20 19.556 10.596 4.765 1.00 0.00 C ATOM 342 NH1 ARG A 20 20.156 11.313 5.708 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.414 11.024 4.243 1.00 0.00 N ATOM 0 H ARG A 20 20.106 5.390 3.994 1.00 0.00 H new ATOM 0 HA ARG A 20 20.174 7.443 1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.589 6.216 3.329 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.347 7.872 2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.435 6.956 4.880 1.00 0.00 H new ATOM 0 HG3 ARG A 20 22.109 6.970 5.398 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.432 9.138 5.919 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.187 9.365 4.354 1.00 0.00 H new ATOM 0 HE ARG A 20 19.608 8.939 3.607 1.00 0.00 H new ATOM 0 HH11 ARG A 20 21.036 10.991 6.112 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.737 12.186 6.029 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.949 10.479 3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.001 11.898 4.568 1.00 0.00 H new ATOM 357 N ASN A 21 20.877 4.529 1.046 1.00 0.00 N ATOM 358 CA ASN A 21 21.328 3.671 -0.023 1.00 0.00 C ATOM 359 C ASN A 21 20.313 3.639 -1.158 1.00 0.00 C ATOM 360 O ASN A 21 20.605 3.164 -2.256 1.00 0.00 O ATOM 361 CB ASN A 21 21.526 2.267 0.531 1.00 0.00 C ATOM 362 CG ASN A 21 22.691 2.176 1.492 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.807 2.590 1.179 1.00 0.00 O ATOM 364 ND2 ASN A 21 22.432 1.636 2.676 1.00 0.00 N ATOM 0 H ASN A 21 20.239 4.076 1.700 1.00 0.00 H new ATOM 0 HA ASN A 21 22.267 4.057 -0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 21 20.616 1.950 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 21 21.687 1.574 -0.295 1.00 0.00 H new ATOM 0 HD21 ASN A 21 23.174 1.551 3.371 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.491 1.306 2.891 1.00 0.00 H new ATOM 371 N GLY A 22 19.114 4.136 -0.879 1.00 0.00 N ATOM 372 CA GLY A 22 18.066 4.143 -1.870 1.00 0.00 C ATOM 373 C GLY A 22 17.259 2.863 -1.830 1.00 0.00 C ATOM 374 O GLY A 22 16.320 2.677 -2.604 1.00 0.00 O ATOM 0 H GLY A 22 18.852 4.535 0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.408 4.995 -1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.501 4.270 -2.861 1.00 0.00 H new ATOM 378 N ALA A 23 17.632 1.989 -0.904 1.00 0.00 N ATOM 379 CA ALA A 23 16.970 0.727 -0.709 1.00 0.00 C ATOM 380 C ALA A 23 15.815 0.915 0.247 1.00 0.00 C ATOM 381 O ALA A 23 15.851 1.780 1.120 1.00 0.00 O ATOM 382 CB ALA A 23 17.955 -0.296 -0.172 1.00 0.00 C ATOM 0 H ALA A 23 18.412 2.148 -0.266 1.00 0.00 H new ATOM 0 HA ALA A 23 16.585 0.360 -1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.447 -1.249 -0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.771 -0.424 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.356 0.050 0.781 1.00 0.00 H new ATOM 388 N VAL A 24 14.784 0.125 0.069 1.00 0.00 N ATOM 389 CA VAL A 24 13.602 0.233 0.900 1.00 0.00 C ATOM 390 C VAL A 24 13.764 -0.512 2.217 1.00 0.00 C ATOM 391 O VAL A 24 14.001 -1.719 2.237 1.00 0.00 O ATOM 392 CB VAL A 24 12.388 -0.291 0.139 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.117 -0.057 0.933 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.335 0.381 -1.228 1.00 0.00 C ATOM 0 H VAL A 24 14.736 -0.602 -0.645 1.00 0.00 H new ATOM 0 HA VAL A 24 13.455 1.286 1.140 1.00 0.00 H new ATOM 0 HB VAL A 24 12.476 -1.368 -0.005 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.263 -0.438 0.373 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.185 -0.576 1.889 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.989 1.011 1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.470 0.013 -1.781 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.252 1.460 -1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.245 0.151 -1.782 1.00 0.00 H new ATOM 404 N LYS A 25 13.651 0.224 3.317 1.00 0.00 N ATOM 405 CA LYS A 25 13.799 -0.358 4.642 1.00 0.00 C ATOM 406 C LYS A 25 12.450 -0.581 5.318 1.00 0.00 C ATOM 407 O LYS A 25 12.336 -1.424 6.209 1.00 0.00 O ATOM 408 CB LYS A 25 14.672 0.538 5.525 1.00 0.00 C ATOM 409 CG LYS A 25 16.124 0.612 5.078 1.00 0.00 C ATOM 410 CD LYS A 25 16.859 -0.691 5.349 1.00 0.00 C ATOM 411 CE LYS A 25 16.959 -1.546 4.096 1.00 0.00 C ATOM 412 NZ LYS A 25 17.246 -2.973 4.415 1.00 0.00 N ATOM 0 H LYS A 25 13.457 1.225 3.315 1.00 0.00 H new ATOM 0 HA LYS A 25 14.280 -1.328 4.516 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.252 1.544 5.533 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.635 0.169 6.550 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.166 0.840 4.013 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.625 1.428 5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.859 -0.474 5.724 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.340 -1.247 6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.026 -1.480 3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.745 -1.154 3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.306 -3.521 3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.149 -3.040 4.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.483 -3.356 5.009 1.00 0.00 H new ATOM 426 N LEU A 26 11.426 0.166 4.905 1.00 0.00 N ATOM 427 CA LEU A 26 10.105 0.014 5.522 1.00 0.00 C ATOM 428 C LEU A 26 8.981 0.482 4.610 1.00 0.00 C ATOM 429 O LEU A 26 9.206 1.236 3.682 1.00 0.00 O ATOM 430 CB LEU A 26 10.046 0.835 6.811 1.00 0.00 C ATOM 431 CG LEU A 26 10.116 0.038 8.107 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.483 0.959 9.263 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.792 -0.666 8.378 1.00 0.00 C ATOM 0 H LEU A 26 11.480 0.866 4.165 1.00 0.00 H new ATOM 0 HA LEU A 26 9.966 -1.049 5.721 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.868 1.551 6.802 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.121 1.412 6.810 1.00 0.00 H new ATOM 0 HG LEU A 26 10.888 -0.725 8.008 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.531 0.382 10.187 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.453 1.416 9.070 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.727 1.739 9.361 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.863 -1.230 9.308 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.997 0.075 8.463 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.568 -1.347 7.557 1.00 0.00 H new ATOM 445 N TYR A 27 7.764 0.026 4.880 1.00 0.00 N ATOM 446 CA TYR A 27 6.596 0.416 4.092 1.00 0.00 C ATOM 447 C TYR A 27 5.409 0.679 5.002 1.00 0.00 C ATOM 448 O TYR A 27 5.262 0.042 6.044 1.00 0.00 O ATOM 449 CB TYR A 27 6.168 -0.684 3.115 1.00 0.00 C ATOM 450 CG TYR A 27 7.090 -0.898 1.953 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.093 -0.034 0.875 1.00 0.00 C ATOM 452 CD2 TYR A 27 7.935 -1.979 1.933 1.00 0.00 C ATOM 453 CE1 TYR A 27 7.927 -0.246 -0.199 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.770 -2.208 0.877 1.00 0.00 C ATOM 455 CZ TYR A 27 8.769 -1.341 -0.196 1.00 0.00 C ATOM 456 OH TYR A 27 9.609 -1.565 -1.262 1.00 0.00 O ATOM 0 H TYR A 27 7.557 -0.618 5.643 1.00 0.00 H new ATOM 0 HA TYR A 27 6.885 1.311 3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.078 -1.621 3.664 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.176 -0.442 2.732 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.432 0.820 0.875 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.940 -2.662 2.769 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.923 0.437 -1.036 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.428 -3.064 0.882 1.00 0.00 H new ATOM 0 HH TYR A 27 10.134 -2.376 -1.100 1.00 0.00 H new ATOM 466 N ARG A 28 4.538 1.573 4.571 1.00 0.00 N ATOM 467 CA ARG A 28 3.331 1.876 5.306 1.00 0.00 C ATOM 468 C ARG A 28 2.147 1.313 4.556 1.00 0.00 C ATOM 469 O ARG A 28 1.997 1.572 3.345 1.00 0.00 O ATOM 470 CB ARG A 28 3.126 3.378 5.487 1.00 0.00 C ATOM 471 CG ARG A 28 1.857 3.710 6.256 1.00 0.00 C ATOM 472 CD ARG A 28 1.639 5.207 6.369 1.00 0.00 C ATOM 473 NE ARG A 28 0.295 5.592 5.942 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.424 6.558 6.510 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.059 7.249 7.536 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.637 6.835 6.049 1.00 0.00 N ATOM 0 H ARG A 28 4.649 2.104 3.707 1.00 0.00 H new ATOM 0 HA ARG A 28 3.424 1.428 6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.984 3.797 6.013 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.088 3.856 4.508 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.001 3.255 5.758 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.913 3.275 7.254 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.797 5.521 7.401 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.378 5.729 5.761 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.119 5.088 5.158 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.990 7.042 7.897 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.501 7.987 7.963 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.016 6.309 5.262 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.191 7.574 6.482 1.00 0.00 H new ATOM 490 N ILE A 29 1.327 0.547 5.289 1.00 0.00 N ATOM 491 CA ILE A 29 0.128 -0.088 4.745 1.00 0.00 C ATOM 492 C ILE A 29 -1.097 0.302 5.569 1.00 0.00 C ATOM 493 O ILE A 29 -1.190 -0.027 6.752 1.00 0.00 O ATOM 494 CB ILE A 29 0.245 -1.625 4.748 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.635 -2.053 4.256 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.867 -2.235 3.898 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.681 -3.441 3.653 1.00 0.00 C ATOM 0 H ILE A 29 1.481 0.352 6.278 1.00 0.00 H new ATOM 0 HA ILE A 29 0.022 0.258 3.717 1.00 0.00 H new ATOM 0 HB ILE A 29 0.128 -1.994 5.767 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.982 -1.335 3.513 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.333 -2.009 5.092 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.777 -3.321 3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.836 -1.949 4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.783 -1.871 2.874 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.698 -3.664 3.331 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.367 -4.172 4.398 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.011 -3.487 2.795 1.00 0.00 H new ATOM 509 N ARG A 30 -2.048 0.977 4.938 1.00 0.00 N ATOM 510 CA ARG A 30 -3.262 1.391 5.617 1.00 0.00 C ATOM 511 C ARG A 30 -4.370 0.375 5.385 1.00 0.00 C ATOM 512 O ARG A 30 -4.470 -0.202 4.302 1.00 0.00 O ATOM 513 CB ARG A 30 -3.699 2.775 5.135 1.00 0.00 C ATOM 514 CG ARG A 30 -4.038 2.832 3.655 1.00 0.00 C ATOM 515 CD ARG A 30 -5.157 3.823 3.382 1.00 0.00 C ATOM 516 NE ARG A 30 -4.835 4.729 2.280 1.00 0.00 N ATOM 517 CZ ARG A 30 -4.237 5.908 2.437 1.00 0.00 C ATOM 518 NH1 ARG A 30 -3.871 6.324 3.645 1.00 0.00 N ATOM 519 NH2 ARG A 30 -4.000 6.675 1.382 1.00 0.00 N ATOM 0 H ARG A 30 -1.999 1.248 3.956 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.059 1.446 6.686 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.570 3.091 5.710 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.903 3.490 5.343 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.152 3.116 3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.334 1.842 3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.072 3.280 3.148 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.353 4.404 4.283 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.084 4.440 1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.048 5.738 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.413 7.229 3.756 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.276 6.362 0.451 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.542 7.579 1.501 1.00 0.00 H new ATOM 668 N ASP A 39 -2.732 3.014 10.628 1.00 0.00 N ATOM 669 CA ASP A 39 -2.068 2.034 9.771 1.00 0.00 C ATOM 670 C ASP A 39 -0.848 1.463 10.484 1.00 0.00 C ATOM 671 O ASP A 39 -0.480 1.935 11.561 1.00 0.00 O ATOM 672 CB ASP A 39 -1.641 2.692 8.454 1.00 0.00 C ATOM 673 CG ASP A 39 -0.844 3.964 8.684 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.465 5.044 8.786 1.00 0.00 O ATOM 675 OD2 ASP A 39 0.399 3.879 8.758 1.00 0.00 O ATOM 0 HA ASP A 39 -2.765 1.225 9.553 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.042 1.989 7.875 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.526 2.921 7.860 1.00 0.00 H new ATOM 680 N THR A 40 -0.200 0.468 9.883 1.00 0.00 N ATOM 681 CA THR A 40 0.988 -0.127 10.483 1.00 0.00 C ATOM 682 C THR A 40 2.126 -0.202 9.471 1.00 0.00 C ATOM 683 O THR A 40 1.909 -0.112 8.260 1.00 0.00 O ATOM 684 CB THR A 40 0.686 -1.524 11.038 1.00 0.00 C ATOM 685 OG1 THR A 40 1.795 -2.392 10.864 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.517 -2.186 10.400 1.00 0.00 C ATOM 0 H THR A 40 -0.475 0.061 8.989 1.00 0.00 H new ATOM 0 HA THR A 40 1.296 0.513 11.310 1.00 0.00 H new ATOM 0 HB THR A 40 0.471 -1.363 12.095 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.579 -3.276 11.227 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.668 -3.170 10.843 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.402 -1.572 10.568 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.348 -2.293 9.328 1.00 0.00 H new ATOM 694 N TRP A 41 3.343 -0.345 9.984 1.00 0.00 N ATOM 695 CA TRP A 41 4.529 -0.409 9.148 1.00 0.00 C ATOM 696 C TRP A 41 5.100 -1.827 9.099 1.00 0.00 C ATOM 697 O TRP A 41 5.231 -2.501 10.120 1.00 0.00 O ATOM 698 CB TRP A 41 5.587 0.572 9.666 1.00 0.00 C ATOM 699 CG TRP A 41 5.127 1.999 9.637 1.00 0.00 C ATOM 700 CD1 TRP A 41 4.314 2.619 10.542 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.443 2.980 8.643 1.00 0.00 C ATOM 702 NE1 TRP A 41 4.104 3.926 10.169 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.788 4.172 9.009 1.00 0.00 C ATOM 704 CE3 TRP A 41 6.215 2.966 7.478 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.885 5.337 8.251 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.308 4.121 6.727 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.647 5.294 7.117 1.00 0.00 C ATOM 0 H TRP A 41 3.531 -0.419 10.984 1.00 0.00 H new ATOM 0 HA TRP A 41 4.245 -0.129 8.134 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.855 0.303 10.688 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.490 0.475 9.064 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.897 2.152 11.422 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.532 4.602 10.675 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.730 2.068 7.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.376 6.242 8.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.900 4.121 5.824 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.742 6.182 6.509 1.00 0.00 H new ATOM 718 N GLU A 42 5.453 -2.245 7.896 1.00 0.00 N ATOM 719 CA GLU A 42 6.025 -3.550 7.647 1.00 0.00 C ATOM 720 C GLU A 42 7.146 -3.435 6.619 1.00 0.00 C ATOM 721 O GLU A 42 7.075 -2.602 5.730 1.00 0.00 O ATOM 722 CB GLU A 42 4.957 -4.505 7.123 1.00 0.00 C ATOM 723 CG GLU A 42 3.524 -4.018 7.307 1.00 0.00 C ATOM 724 CD GLU A 42 2.526 -5.155 7.364 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.563 -6.021 6.465 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.707 -5.181 8.307 1.00 0.00 O ATOM 0 H GLU A 42 5.348 -1.677 7.055 1.00 0.00 H new ATOM 0 HA GLU A 42 6.424 -3.939 8.583 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.134 -4.680 6.062 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.068 -5.465 7.627 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.457 -3.435 8.225 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.263 -3.351 6.486 1.00 0.00 H new ATOM 733 N PRO A 43 8.197 -4.261 6.712 1.00 0.00 N ATOM 734 CA PRO A 43 9.301 -4.212 5.758 1.00 0.00 C ATOM 735 C PRO A 43 8.942 -4.814 4.394 1.00 0.00 C ATOM 736 O PRO A 43 7.875 -5.400 4.219 1.00 0.00 O ATOM 737 CB PRO A 43 10.422 -5.018 6.424 1.00 0.00 C ATOM 738 CG PRO A 43 9.893 -5.473 7.750 1.00 0.00 C ATOM 739 CD PRO A 43 8.398 -5.295 7.726 1.00 0.00 C ATOM 0 HA PRO A 43 9.582 -3.181 5.543 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.705 -5.871 5.807 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.315 -4.407 6.552 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.152 -6.517 7.928 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.335 -4.892 8.559 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.887 -6.221 7.462 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.014 -4.985 8.698 1.00 0.00 H new ATOM 747 N PRO A 44 9.865 -4.696 3.419 1.00 0.00 N ATOM 748 CA PRO A 44 9.678 -5.227 2.059 1.00 0.00 C ATOM 749 C PRO A 44 9.750 -6.736 1.982 1.00 0.00 C ATOM 750 O PRO A 44 8.929 -7.392 1.344 1.00 0.00 O ATOM 751 CB PRO A 44 10.842 -4.653 1.270 1.00 0.00 C ATOM 752 CG PRO A 44 11.830 -4.173 2.251 1.00 0.00 C ATOM 753 CD PRO A 44 11.169 -4.053 3.593 1.00 0.00 C ATOM 0 HA PRO A 44 8.690 -4.955 1.688 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.280 -5.411 0.621 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.508 -3.838 0.628 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.671 -4.864 2.306 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.230 -3.208 1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.754 -4.546 4.369 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.061 -3.010 3.890 1.00 0.00 H new ATOM 761 N GLU A 45 10.776 -7.260 2.602 1.00 0.00 N ATOM 762 CA GLU A 45 11.026 -8.703 2.611 1.00 0.00 C ATOM 763 C GLU A 45 9.774 -9.495 3.010 1.00 0.00 C ATOM 764 O GLU A 45 9.632 -10.662 2.644 1.00 0.00 O ATOM 765 CB GLU A 45 12.187 -9.036 3.548 1.00 0.00 C ATOM 766 CG GLU A 45 13.543 -8.624 2.995 1.00 0.00 C ATOM 767 CD GLU A 45 14.606 -8.520 4.070 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.544 -9.300 5.045 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.500 -7.659 3.940 1.00 0.00 O ATOM 0 H GLU A 45 11.466 -6.713 3.116 1.00 0.00 H new ATOM 0 HA GLU A 45 11.292 -8.997 1.596 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.026 -8.540 4.505 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.192 -10.109 3.742 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.860 -9.349 2.245 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.448 -7.663 2.490 1.00 0.00 H new ATOM 776 N ASN A 46 8.862 -8.855 3.742 1.00 0.00 N ATOM 777 CA ASN A 46 7.631 -9.489 4.162 1.00 0.00 C ATOM 778 C ASN A 46 6.617 -9.480 3.026 1.00 0.00 C ATOM 779 O ASN A 46 5.692 -10.291 2.991 1.00 0.00 O ATOM 780 CB ASN A 46 7.040 -8.735 5.345 1.00 0.00 C ATOM 781 CG ASN A 46 8.014 -8.525 6.483 1.00 0.00 C ATOM 782 OD1 ASN A 46 9.228 -8.625 6.312 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.472 -8.226 7.661 1.00 0.00 N ATOM 0 H ASN A 46 8.963 -7.889 4.054 1.00 0.00 H new ATOM 0 HA ASN A 46 7.854 -10.518 4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.681 -7.764 5.003 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.174 -9.282 5.717 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.070 -8.068 8.472 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.459 -8.154 7.753 1.00 0.00 H new ATOM 790 N LEU A 47 6.801 -8.541 2.106 1.00 0.00 N ATOM 791 CA LEU A 47 5.912 -8.399 0.966 1.00 0.00 C ATOM 792 C LEU A 47 6.386 -9.253 -0.201 1.00 0.00 C ATOM 793 O LEU A 47 6.092 -8.952 -1.357 1.00 0.00 O ATOM 794 CB LEU A 47 5.843 -6.947 0.507 1.00 0.00 C ATOM 795 CG LEU A 47 6.393 -5.900 1.479 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.557 -4.576 0.779 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.499 -5.724 2.687 1.00 0.00 C ATOM 0 H LEU A 47 7.564 -7.864 2.130 1.00 0.00 H new ATOM 0 HA LEU A 47 4.923 -8.729 1.285 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.387 -6.860 -0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.801 -6.704 0.296 1.00 0.00 H new ATOM 0 HG LEU A 47 7.362 -6.258 1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.949 -3.840 1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.251 -4.688 -0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.590 -4.241 0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.927 -4.972 3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.509 -5.401 2.363 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.416 -6.672 3.219 1.00 0.00 H new ATOM 809 N SER A 48 7.118 -10.310 0.100 1.00 0.00 N ATOM 810 CA SER A 48 7.622 -11.203 -0.935 1.00 0.00 C ATOM 811 C SER A 48 6.460 -11.913 -1.624 1.00 0.00 C ATOM 812 O SER A 48 6.296 -11.817 -2.841 1.00 0.00 O ATOM 813 CB SER A 48 8.591 -12.223 -0.336 1.00 0.00 C ATOM 814 OG SER A 48 7.953 -13.014 0.652 1.00 0.00 O ATOM 0 H SER A 48 7.378 -10.573 1.050 1.00 0.00 H new ATOM 0 HA SER A 48 8.161 -10.612 -1.675 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.981 -12.866 -1.125 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.444 -11.705 0.103 1.00 0.00 H new ATOM 0 HG SER A 48 8.593 -13.659 1.018 1.00 0.00 H new ATOM 820 N GLY A 49 5.642 -12.611 -0.835 1.00 0.00 N ATOM 821 CA GLY A 49 4.492 -13.308 -1.386 1.00 0.00 C ATOM 822 C GLY A 49 3.420 -12.350 -1.884 1.00 0.00 C ATOM 823 O GLY A 49 2.374 -12.775 -2.376 1.00 0.00 O ATOM 0 H GLY A 49 5.756 -12.705 0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.816 -13.946 -2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.067 -13.961 -0.624 1.00 0.00 H new ATOM 827 N CYS A 50 3.695 -11.054 -1.771 1.00 0.00 N ATOM 828 CA CYS A 50 2.794 -10.014 -2.215 1.00 0.00 C ATOM 829 C CYS A 50 3.242 -9.484 -3.576 1.00 0.00 C ATOM 830 O CYS A 50 2.893 -8.378 -3.979 1.00 0.00 O ATOM 831 CB CYS A 50 2.847 -8.898 -1.200 1.00 0.00 C ATOM 832 SG CYS A 50 2.013 -9.265 0.363 1.00 0.00 S ATOM 0 H CYS A 50 4.561 -10.700 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 50 1.781 -10.405 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.891 -8.661 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.398 -8.006 -1.636 1.00 0.00 H new ATOM 0 HG CYS A 50 2.120 -8.245 1.162 1.00 0.00 H new ATOM 838 N SER A 51 4.040 -10.296 -4.252 1.00 0.00 N ATOM 839 CA SER A 51 4.594 -9.969 -5.570 1.00 0.00 C ATOM 840 C SER A 51 3.715 -8.977 -6.340 1.00 0.00 C ATOM 841 O SER A 51 4.161 -7.886 -6.686 1.00 0.00 O ATOM 842 CB SER A 51 4.774 -11.246 -6.391 1.00 0.00 C ATOM 843 OG SER A 51 5.184 -12.326 -5.571 1.00 0.00 O ATOM 0 H SER A 51 4.328 -11.210 -3.904 1.00 0.00 H new ATOM 0 HA SER A 51 5.561 -9.492 -5.407 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.837 -11.498 -6.888 1.00 0.00 H new ATOM 0 HB3 SER A 51 5.514 -11.078 -7.173 1.00 0.00 H new ATOM 0 HG SER A 51 5.291 -13.131 -6.120 1.00 0.00 H new ATOM 849 N ALA A 52 2.473 -9.367 -6.611 1.00 0.00 N ATOM 850 CA ALA A 52 1.542 -8.509 -7.344 1.00 0.00 C ATOM 851 C ALA A 52 1.350 -7.167 -6.642 1.00 0.00 C ATOM 852 O ALA A 52 1.394 -6.100 -7.269 1.00 0.00 O ATOM 853 CB ALA A 52 0.204 -9.216 -7.513 1.00 0.00 C ATOM 0 H ALA A 52 2.086 -10.270 -6.335 1.00 0.00 H new ATOM 0 HA ALA A 52 1.968 -8.310 -8.327 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.483 -8.570 -8.060 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.350 -10.143 -8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.214 -9.442 -6.532 1.00 0.00 H new ATOM 859 N VAL A 53 1.152 -7.221 -5.330 1.00 0.00 N ATOM 860 CA VAL A 53 0.966 -6.012 -4.542 1.00 0.00 C ATOM 861 C VAL A 53 2.130 -5.058 -4.773 1.00 0.00 C ATOM 862 O VAL A 53 1.946 -3.892 -5.148 1.00 0.00 O ATOM 863 CB VAL A 53 0.855 -6.357 -3.029 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.008 -5.132 -2.132 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.457 -7.069 -2.740 1.00 0.00 C ATOM 0 H VAL A 53 1.116 -8.087 -4.792 1.00 0.00 H new ATOM 0 HA VAL A 53 0.040 -5.531 -4.857 1.00 0.00 H new ATOM 0 HB VAL A 53 1.685 -7.024 -2.795 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.922 -5.433 -1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.985 -4.678 -2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.227 -4.409 -2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.518 -7.303 -1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.290 -6.423 -3.018 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.505 -7.992 -3.318 1.00 0.00 H new ATOM 875 N LEU A 54 3.336 -5.569 -4.584 1.00 0.00 N ATOM 876 CA LEU A 54 4.524 -4.772 -4.801 1.00 0.00 C ATOM 877 C LEU A 54 4.515 -4.234 -6.212 1.00 0.00 C ATOM 878 O LEU A 54 4.985 -3.137 -6.467 1.00 0.00 O ATOM 879 CB LEU A 54 5.786 -5.613 -4.598 1.00 0.00 C ATOM 880 CG LEU A 54 5.995 -6.157 -3.189 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.248 -7.017 -3.134 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.083 -5.015 -2.192 1.00 0.00 C ATOM 0 H LEU A 54 3.514 -6.527 -4.282 1.00 0.00 H new ATOM 0 HA LEU A 54 4.526 -3.952 -4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.757 -6.453 -5.292 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.652 -5.008 -4.867 1.00 0.00 H new ATOM 0 HG LEU A 54 5.141 -6.780 -2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.384 -7.398 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.146 -7.853 -3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.114 -6.417 -3.415 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.232 -5.417 -1.190 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.921 -4.369 -2.452 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.159 -4.438 -2.217 1.00 0.00 H new ATOM 894 N ALA A 55 3.987 -5.036 -7.122 1.00 0.00 N ATOM 895 CA ALA A 55 3.928 -4.674 -8.522 1.00 0.00 C ATOM 896 C ALA A 55 3.023 -3.480 -8.792 1.00 0.00 C ATOM 897 O ALA A 55 3.346 -2.659 -9.661 1.00 0.00 O ATOM 898 CB ALA A 55 3.489 -5.867 -9.359 1.00 0.00 C ATOM 0 H ALA A 55 3.590 -5.951 -6.909 1.00 0.00 H new ATOM 0 HA ALA A 55 4.936 -4.375 -8.809 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.449 -5.579 -10.410 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.202 -6.682 -9.233 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.501 -6.195 -9.035 1.00 0.00 H new ATOM 904 N GLU A 56 1.900 -3.331 -8.072 1.00 0.00 N ATOM 905 CA GLU A 56 1.064 -2.192 -8.354 1.00 0.00 C ATOM 906 C GLU A 56 1.728 -0.971 -7.752 1.00 0.00 C ATOM 907 O GLU A 56 1.731 0.107 -8.347 1.00 0.00 O ATOM 908 CB GLU A 56 -0.364 -2.408 -7.851 1.00 0.00 C ATOM 909 CG GLU A 56 -0.724 -1.610 -6.627 1.00 0.00 C ATOM 910 CD GLU A 56 -2.096 -0.969 -6.724 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.885 -1.382 -7.600 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.382 -0.055 -5.922 1.00 0.00 O ATOM 0 H GLU A 56 1.576 -3.955 -7.333 1.00 0.00 H new ATOM 0 HA GLU A 56 0.965 -2.045 -9.430 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.059 -2.155 -8.651 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.502 -3.467 -7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.693 -2.261 -5.753 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.025 -0.833 -6.473 1.00 0.00 H new ATOM 919 N TRP A 57 2.336 -1.156 -6.581 1.00 0.00 N ATOM 920 CA TRP A 57 3.034 -0.062 -5.931 1.00 0.00 C ATOM 921 C TRP A 57 4.121 0.484 -6.848 1.00 0.00 C ATOM 922 O TRP A 57 4.097 1.657 -7.210 1.00 0.00 O ATOM 923 CB TRP A 57 3.647 -0.504 -4.602 1.00 0.00 C ATOM 924 CG TRP A 57 4.324 0.626 -3.898 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.637 0.702 -3.564 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.727 1.859 -3.470 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.899 1.901 -2.982 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.746 2.635 -2.918 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.434 2.385 -3.521 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.521 3.911 -2.414 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.211 3.650 -3.016 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.254 4.402 -2.470 1.00 0.00 C ATOM 0 H TRP A 57 2.357 -2.041 -6.074 1.00 0.00 H new ATOM 0 HA TRP A 57 2.307 0.723 -5.724 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.867 -0.916 -3.961 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.366 -1.303 -4.782 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.366 -0.076 -3.736 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.812 2.206 -2.645 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.624 1.812 -3.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.326 4.494 -1.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.214 4.065 -3.043 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.051 5.391 -2.086 1.00 0.00 H new ATOM 943 N LYS A 58 5.073 -0.368 -7.237 1.00 0.00 N ATOM 944 CA LYS A 58 6.153 0.072 -8.123 1.00 0.00 C ATOM 945 C LYS A 58 5.587 0.781 -9.339 1.00 0.00 C ATOM 946 O LYS A 58 5.991 1.900 -9.652 1.00 0.00 O ATOM 947 CB LYS A 58 7.070 -1.070 -8.580 1.00 0.00 C ATOM 948 CG LYS A 58 6.478 -2.437 -8.431 1.00 0.00 C ATOM 949 CD LYS A 58 7.012 -3.397 -9.484 1.00 0.00 C ATOM 950 CE LYS A 58 6.290 -3.233 -10.814 1.00 0.00 C ATOM 951 NZ LYS A 58 6.017 -4.546 -11.462 1.00 0.00 N ATOM 0 H LYS A 58 5.119 -1.348 -6.959 1.00 0.00 H new ATOM 0 HA LYS A 58 6.763 0.758 -7.535 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.331 -0.913 -9.626 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.998 -1.025 -8.009 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.702 -2.825 -7.437 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.393 -2.375 -8.512 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.079 -3.225 -9.626 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.898 -4.422 -9.132 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.350 -2.704 -10.654 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.893 -2.617 -11.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.255 -4.436 -12.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.878 -4.884 -11.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.727 -5.236 -10.740 1.00 0.00 H new ATOM 965 N ARG A 59 4.631 0.141 -10.016 1.00 0.00 N ATOM 966 CA ARG A 59 4.007 0.748 -11.186 1.00 0.00 C ATOM 967 C ARG A 59 3.499 2.145 -10.843 1.00 0.00 C ATOM 968 O ARG A 59 3.472 3.039 -11.689 1.00 0.00 O ATOM 969 CB ARG A 59 2.857 -0.124 -11.689 1.00 0.00 C ATOM 970 CG ARG A 59 3.317 -1.356 -12.448 1.00 0.00 C ATOM 971 CD ARG A 59 2.157 -2.057 -13.137 1.00 0.00 C ATOM 972 NE ARG A 59 1.654 -1.294 -14.278 1.00 0.00 N ATOM 973 CZ ARG A 59 0.685 -0.382 -14.198 1.00 0.00 C ATOM 974 NH1 ARG A 59 0.115 -0.105 -13.032 1.00 0.00 N ATOM 975 NH2 ARG A 59 0.287 0.257 -15.290 1.00 0.00 N ATOM 0 H ARG A 59 4.278 -0.785 -9.776 1.00 0.00 H new ATOM 0 HA ARG A 59 4.752 0.829 -11.977 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.250 -0.436 -10.839 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.215 0.473 -12.337 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.062 -1.069 -13.190 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.803 -2.047 -11.760 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.478 -3.043 -13.474 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.350 -2.212 -12.421 1.00 0.00 H new ATOM 0 HE ARG A 59 2.070 -1.470 -15.192 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.418 -0.591 -12.188 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.626 0.594 -12.980 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.722 0.050 -16.189 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.454 0.955 -15.231 1.00 0.00 H new ATOM 989 N ARG A 60 3.102 2.319 -9.585 1.00 0.00 N ATOM 990 CA ARG A 60 2.590 3.596 -9.100 1.00 0.00 C ATOM 991 C ARG A 60 3.725 4.545 -8.733 1.00 0.00 C ATOM 992 O ARG A 60 3.806 5.668 -9.228 1.00 0.00 O ATOM 993 CB ARG A 60 1.691 3.364 -7.881 1.00 0.00 C ATOM 994 CG ARG A 60 0.231 3.703 -8.134 1.00 0.00 C ATOM 995 CD ARG A 60 -0.492 4.070 -6.846 1.00 0.00 C ATOM 996 NE ARG A 60 0.272 5.015 -6.035 1.00 0.00 N ATOM 997 CZ ARG A 60 0.460 6.291 -6.363 1.00 0.00 C ATOM 998 NH1 ARG A 60 -0.061 6.780 -7.479 1.00 0.00 N ATOM 999 NH2 ARG A 60 1.170 7.080 -5.569 1.00 0.00 N ATOM 0 H ARG A 60 3.126 1.584 -8.878 1.00 0.00 H new ATOM 0 HA ARG A 60 2.011 4.056 -9.901 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.766 2.320 -7.577 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.057 3.966 -7.049 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.167 4.533 -8.837 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.265 2.852 -8.600 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.463 4.503 -7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.681 3.166 -6.267 1.00 0.00 H new ATOM 0 HE ARG A 60 0.686 4.677 -5.166 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.610 6.178 -8.092 1.00 0.00 H new ATOM 0 HH12 ARG A 60 0.087 7.759 -7.725 1.00 0.00 H new ATOM 0 HH21 ARG A 60 1.571 6.709 -4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 60 1.315 8.058 -5.819 1.00 0.00 H new