USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 CYS SG : rot 162:sc= 0.534 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 137:sc= 1.93 (180deg=-0.0665) USER MOD Set 1.3: A 22 CYS SG : rot 179:sc= 1.45 USER MOD Set 1.4: A 24 ASN :FLIP amide:sc= -0.47 F(o=1.1!,f=4.7) USER MOD Set 1.5: A 26 ASN : amide:sc= -3.52! C(o=4.7!,f=0.35!) USER MOD Set 1.6: A 33 CYS SG : rot 127:sc= 3.22 USER MOD Set 1.7: A 36 CYS SG : rot -52:sc= 1.55 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0615 USER MOD Single : A 32 SER OG : rot -99:sc= 0.269 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.374 USER MOD ----------------------------------------------------------------- ATOM 189 N ASP A 14 -0.720 9.025 1.233 1.00 0.00 N ATOM 190 CA ASP A 14 -0.525 7.832 0.425 1.00 0.00 C ATOM 191 C ASP A 14 -0.484 6.612 1.328 1.00 0.00 C ATOM 192 O ASP A 14 -0.245 6.734 2.532 1.00 0.00 O ATOM 193 CB ASP A 14 0.783 7.921 -0.371 1.00 0.00 C ATOM 194 CG ASP A 14 0.818 9.078 -1.350 1.00 0.00 C ATOM 195 OD1 ASP A 14 0.611 10.238 -0.927 1.00 0.00 O ATOM 196 OD2 ASP A 14 1.100 8.842 -2.542 1.00 0.00 O ATOM 0 HA ASP A 14 -1.354 7.749 -0.277 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.616 8.019 0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.931 6.989 -0.917 1.00 0.00 H new ATOM 201 N TRP A 15 -0.723 5.441 0.764 1.00 0.00 N ATOM 202 CA TRP A 15 -0.702 4.216 1.545 1.00 0.00 C ATOM 203 C TRP A 15 -0.540 2.996 0.651 1.00 0.00 C ATOM 204 O TRP A 15 -0.709 3.075 -0.565 1.00 0.00 O ATOM 205 CB TRP A 15 -1.976 4.091 2.396 1.00 0.00 C ATOM 206 CG TRP A 15 -3.247 3.940 1.609 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.848 4.879 0.820 1.00 0.00 C ATOM 208 CD2 TRP A 15 -4.079 2.778 1.552 1.00 0.00 C ATOM 209 NE1 TRP A 15 -5.010 4.374 0.285 1.00 0.00 N ATOM 210 CE2 TRP A 15 -5.172 3.080 0.718 1.00 0.00 C ATOM 211 CE3 TRP A 15 -4.005 1.511 2.128 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -6.183 2.156 0.454 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.996 0.599 1.866 1.00 0.00 C ATOM 214 CH2 TRP A 15 -6.078 0.920 1.038 1.00 0.00 C ATOM 0 H TRP A 15 -0.933 5.312 -0.226 1.00 0.00 H new ATOM 0 HA TRP A 15 0.158 4.263 2.213 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.871 3.232 3.058 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.061 4.973 3.030 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.466 5.873 0.642 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.647 4.878 -0.332 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.178 1.250 2.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -7.017 2.405 -0.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.940 -0.385 2.307 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.844 0.181 0.856 1.00 0.00 H new ATOM 225 N ILE A 16 -0.185 1.878 1.267 1.00 0.00 N ATOM 226 CA ILE A 16 -0.114 0.607 0.582 1.00 0.00 C ATOM 227 C ILE A 16 -1.159 -0.330 1.170 1.00 0.00 C ATOM 228 O ILE A 16 -1.619 -0.101 2.290 1.00 0.00 O ATOM 229 CB ILE A 16 1.285 -0.029 0.709 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.675 -0.203 2.181 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.320 0.816 -0.024 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.060 -1.624 2.537 1.00 0.00 C ATOM 0 H ILE A 16 0.061 1.832 2.256 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.307 0.774 -0.478 1.00 0.00 H new ATOM 0 HB ILE A 16 1.255 -1.017 0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.510 0.460 2.409 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.841 0.108 2.810 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.302 0.354 0.075 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.054 0.882 -1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.344 1.817 0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.324 -1.676 3.593 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.219 -2.289 2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.914 -1.932 1.934 1.00 0.00 H new ATOM 243 N CYS A 17 -1.528 -1.366 0.415 1.00 0.00 N ATOM 244 CA CYS A 17 -2.569 -2.308 0.825 1.00 0.00 C ATOM 245 C CYS A 17 -2.386 -2.755 2.272 1.00 0.00 C ATOM 246 O CYS A 17 -1.258 -2.991 2.719 1.00 0.00 O ATOM 247 CB CYS A 17 -2.558 -3.542 -0.084 1.00 0.00 C ATOM 248 SG CYS A 17 -3.961 -4.688 0.172 1.00 0.00 S ATOM 0 H CYS A 17 -1.115 -1.575 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.525 -1.791 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.560 -3.212 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.627 -4.086 0.076 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.075 -5.472 -0.859 1.00 0.00 H new ATOM 253 N PRO A 18 -3.491 -2.900 3.025 1.00 0.00 N ATOM 254 CA PRO A 18 -3.427 -3.317 4.408 1.00 0.00 C ATOM 255 C PRO A 18 -3.174 -4.817 4.527 1.00 0.00 C ATOM 256 O PRO A 18 -2.900 -5.339 5.611 1.00 0.00 O ATOM 257 CB PRO A 18 -4.811 -2.975 4.970 1.00 0.00 C ATOM 258 CG PRO A 18 -5.482 -2.187 3.905 1.00 0.00 C ATOM 259 CD PRO A 18 -4.878 -2.667 2.619 1.00 0.00 C ATOM 0 HA PRO A 18 -2.613 -2.826 4.941 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.374 -3.878 5.205 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.730 -2.400 5.893 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.560 -2.347 3.917 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.317 -1.118 4.043 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.358 -3.575 2.253 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.955 -1.924 1.826 1.00 0.00 H new ATOM 267 N ASP A 19 -3.276 -5.502 3.394 1.00 0.00 N ATOM 268 CA ASP A 19 -3.191 -6.952 3.355 1.00 0.00 C ATOM 269 C ASP A 19 -1.859 -7.396 2.768 1.00 0.00 C ATOM 270 O ASP A 19 -1.188 -6.635 2.071 1.00 0.00 O ATOM 271 CB ASP A 19 -4.343 -7.517 2.524 1.00 0.00 C ATOM 272 CG ASP A 19 -4.907 -8.795 3.104 1.00 0.00 C ATOM 273 OD1 ASP A 19 -4.290 -9.360 4.029 1.00 0.00 O ATOM 274 OD2 ASP A 19 -5.966 -9.248 2.624 1.00 0.00 O ATOM 0 H ASP A 19 -3.419 -5.068 2.482 1.00 0.00 H new ATOM 0 HA ASP A 19 -3.262 -7.332 4.374 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -5.136 -6.772 2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.995 -7.706 1.508 1.00 0.00 H new ATOM 279 N LYS A 20 -1.487 -8.639 3.033 1.00 0.00 N ATOM 280 CA LYS A 20 -0.202 -9.159 2.589 1.00 0.00 C ATOM 281 C LYS A 20 -0.340 -9.928 1.278 1.00 0.00 C ATOM 282 O LYS A 20 0.516 -10.743 0.928 1.00 0.00 O ATOM 283 CB LYS A 20 0.414 -10.052 3.668 1.00 0.00 C ATOM 284 CG LYS A 20 1.716 -9.505 4.233 1.00 0.00 C ATOM 285 CD LYS A 20 1.485 -8.726 5.519 1.00 0.00 C ATOM 286 CE LYS A 20 2.783 -8.164 6.077 1.00 0.00 C ATOM 287 NZ LYS A 20 2.722 -7.983 7.552 1.00 0.00 N ATOM 0 H LYS A 20 -2.056 -9.307 3.553 1.00 0.00 H new ATOM 0 HA LYS A 20 0.460 -8.311 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.303 -10.175 4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.595 -11.042 3.250 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.404 -10.328 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.190 -8.858 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.787 -7.911 5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.022 -9.377 6.261 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.605 -8.834 5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.997 -7.206 5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.626 -7.598 7.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.954 -7.323 7.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.543 -8.901 8.007 1.00 0.00 H new ATOM 301 N LYS A 21 -1.423 -9.672 0.556 1.00 0.00 N ATOM 302 CA LYS A 21 -1.615 -10.270 -0.759 1.00 0.00 C ATOM 303 C LYS A 21 -1.101 -9.326 -1.834 1.00 0.00 C ATOM 304 O LYS A 21 -0.550 -9.756 -2.845 1.00 0.00 O ATOM 305 CB LYS A 21 -3.090 -10.594 -1.025 1.00 0.00 C ATOM 306 CG LYS A 21 -3.994 -10.439 0.185 1.00 0.00 C ATOM 307 CD LYS A 21 -5.442 -10.753 -0.158 1.00 0.00 C ATOM 308 CE LYS A 21 -6.076 -9.640 -0.980 1.00 0.00 C ATOM 309 NZ LYS A 21 -6.692 -8.593 -0.119 1.00 0.00 N ATOM 0 H LYS A 21 -2.179 -9.057 0.857 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.054 -11.204 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.454 -9.945 -1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.164 -11.618 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.655 -11.102 0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.922 -9.420 0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.490 -11.689 -0.714 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.011 -10.898 0.760 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.319 -9.185 -1.619 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.836 -10.062 -1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.459 -7.652 -0.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.725 -8.716 -0.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.323 -8.679 0.850 1.00 0.00 H new ATOM 323 N CYS A 22 -1.282 -8.036 -1.603 1.00 0.00 N ATOM 324 CA CYS A 22 -0.850 -7.031 -2.549 1.00 0.00 C ATOM 325 C CYS A 22 0.482 -6.419 -2.142 1.00 0.00 C ATOM 326 O CYS A 22 1.539 -6.761 -2.677 1.00 0.00 O ATOM 327 CB CYS A 22 -1.881 -5.909 -2.638 1.00 0.00 C ATOM 328 SG CYS A 22 -3.574 -6.437 -3.025 1.00 0.00 S ATOM 0 H CYS A 22 -1.727 -7.663 -0.764 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.740 -7.526 -3.514 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.893 -5.374 -1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.557 -5.200 -3.400 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.358 -5.400 -3.043 1.00 0.00 H new ATOM 333 N GLY A 23 0.400 -5.499 -1.192 1.00 0.00 N ATOM 334 CA GLY A 23 1.506 -4.614 -0.910 1.00 0.00 C ATOM 335 C GLY A 23 1.574 -3.564 -1.991 1.00 0.00 C ATOM 336 O GLY A 23 2.611 -2.943 -2.234 1.00 0.00 O ATOM 0 H GLY A 23 -0.423 -5.351 -0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.375 -4.144 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.439 -5.176 -0.870 1.00 0.00 H new ATOM 340 N ASN A 24 0.427 -3.395 -2.638 1.00 0.00 N ATOM 341 CA ASN A 24 0.263 -2.502 -3.769 1.00 0.00 C ATOM 342 C ASN A 24 0.485 -1.061 -3.346 1.00 0.00 C ATOM 343 O ASN A 24 0.140 -0.678 -2.234 1.00 0.00 O ATOM 344 CB ASN A 24 -1.157 -2.672 -4.331 1.00 0.00 C ATOM 345 CG ASN A 24 -1.558 -1.578 -5.300 1.00 0.00 C ATOM 346 OD1 ASN A 24 -2.282 -0.589 -4.807 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -1.226 -1.626 -6.483 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.430 -3.887 -2.383 1.00 0.00 H new ATOM 0 HA ASN A 24 0.998 -2.748 -4.535 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.227 -3.636 -4.835 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.867 -2.692 -3.504 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.666 -2.407 -6.824 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.510 -0.884 -7.123 1.00 0.00 H new ATOM 354 N VAL A 25 1.072 -0.273 -4.229 1.00 0.00 N ATOM 355 CA VAL A 25 1.226 1.144 -3.975 1.00 0.00 C ATOM 356 C VAL A 25 -0.012 1.891 -4.452 1.00 0.00 C ATOM 357 O VAL A 25 -0.181 2.159 -5.645 1.00 0.00 O ATOM 358 CB VAL A 25 2.494 1.720 -4.642 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.701 1.477 -3.751 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.721 1.118 -6.024 1.00 0.00 C ATOM 0 H VAL A 25 1.447 -0.590 -5.123 1.00 0.00 H new ATOM 0 HA VAL A 25 1.341 1.278 -2.899 1.00 0.00 H new ATOM 0 HB VAL A 25 2.353 2.793 -4.771 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.593 1.885 -4.227 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.547 1.965 -2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.830 0.406 -3.598 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.622 1.546 -6.464 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.838 0.038 -5.936 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.865 1.339 -6.662 1.00 0.00 H new ATOM 370 N ASN A 26 -0.889 2.197 -3.513 1.00 0.00 N ATOM 371 CA ASN A 26 -2.154 2.837 -3.826 1.00 0.00 C ATOM 372 C ASN A 26 -1.936 4.322 -4.059 1.00 0.00 C ATOM 373 O ASN A 26 -0.890 4.865 -3.693 1.00 0.00 O ATOM 374 CB ASN A 26 -3.166 2.616 -2.694 1.00 0.00 C ATOM 375 CG ASN A 26 -3.240 1.159 -2.264 1.00 0.00 C ATOM 376 OD1 ASN A 26 -2.268 0.592 -1.779 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.392 0.538 -2.433 1.00 0.00 N ATOM 0 H ASN A 26 -0.747 2.011 -2.520 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.558 2.391 -4.735 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.891 3.232 -1.838 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.152 2.947 -3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.490 -0.439 -2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.185 1.035 -2.839 1.00 0.00 H new ATOM 384 N PHE A 27 -2.914 4.968 -4.682 1.00 0.00 N ATOM 385 CA PHE A 27 -2.805 6.383 -5.022 1.00 0.00 C ATOM 386 C PHE A 27 -2.640 7.252 -3.770 1.00 0.00 C ATOM 387 O PHE A 27 -1.521 7.581 -3.388 1.00 0.00 O ATOM 388 CB PHE A 27 -4.029 6.826 -5.834 1.00 0.00 C ATOM 389 CG PHE A 27 -3.860 8.152 -6.521 1.00 0.00 C ATOM 390 CD1 PHE A 27 -2.599 8.625 -6.852 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.964 8.925 -6.837 1.00 0.00 C ATOM 392 CE1 PHE A 27 -2.445 9.843 -7.484 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.817 10.144 -7.471 1.00 0.00 C ATOM 394 CZ PHE A 27 -3.555 10.602 -7.794 1.00 0.00 C ATOM 0 H PHE A 27 -3.793 4.534 -4.963 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.911 6.516 -5.631 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.250 6.066 -6.583 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.892 6.880 -5.171 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.727 8.034 -6.613 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.953 8.571 -6.585 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.458 10.201 -7.735 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.687 10.737 -7.713 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.437 11.554 -8.289 1.00 0.00 H new ATOM 404 N ALA A 28 -3.756 7.620 -3.146 1.00 0.00 N ATOM 405 CA ALA A 28 -3.749 8.462 -1.952 1.00 0.00 C ATOM 406 C ALA A 28 -5.180 8.694 -1.493 1.00 0.00 C ATOM 407 O ALA A 28 -5.554 8.333 -0.379 1.00 0.00 O ATOM 408 CB ALA A 28 -3.057 9.797 -2.213 1.00 0.00 C ATOM 0 H ALA A 28 -4.689 7.344 -3.453 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.188 7.949 -1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.070 10.398 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.025 9.619 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.581 10.329 -3.007 1.00 0.00 H new ATOM 414 N ARG A 29 -5.991 9.265 -2.382 1.00 0.00 N ATOM 415 CA ARG A 29 -7.414 9.470 -2.115 1.00 0.00 C ATOM 416 C ARG A 29 -8.190 8.165 -2.299 1.00 0.00 C ATOM 417 O ARG A 29 -9.358 8.169 -2.685 1.00 0.00 O ATOM 418 CB ARG A 29 -7.986 10.544 -3.049 1.00 0.00 C ATOM 419 CG ARG A 29 -7.814 11.969 -2.541 1.00 0.00 C ATOM 420 CD ARG A 29 -8.461 12.173 -1.181 1.00 0.00 C ATOM 421 NE ARG A 29 -9.922 12.161 -1.255 1.00 0.00 N ATOM 422 CZ ARG A 29 -10.718 12.719 -0.345 1.00 0.00 C ATOM 423 NH1 ARG A 29 -10.192 13.388 0.679 1.00 0.00 N ATOM 424 NH2 ARG A 29 -12.037 12.623 -0.479 1.00 0.00 N ATOM 0 H ARG A 29 -5.685 9.595 -3.297 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.519 9.802 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.504 10.457 -4.023 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.048 10.350 -3.200 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.752 12.204 -2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.251 12.664 -3.258 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.127 11.389 -0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.128 13.122 -0.761 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.357 11.697 -2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.179 13.473 0.766 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.802 13.815 1.376 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.434 12.124 -1.275 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.652 13.048 0.215 1.00 0.00 H new ATOM 438 N ARG A 30 -7.535 7.054 -2.010 1.00 0.00 N ATOM 439 CA ARG A 30 -8.120 5.744 -2.211 1.00 0.00 C ATOM 440 C ARG A 30 -8.676 5.213 -0.906 1.00 0.00 C ATOM 441 O ARG A 30 -7.950 5.080 0.077 1.00 0.00 O ATOM 442 CB ARG A 30 -7.074 4.776 -2.762 1.00 0.00 C ATOM 443 CG ARG A 30 -6.716 5.027 -4.215 1.00 0.00 C ATOM 444 CD ARG A 30 -7.841 4.607 -5.139 1.00 0.00 C ATOM 445 NE ARG A 30 -7.390 4.494 -6.523 1.00 0.00 N ATOM 446 CZ ARG A 30 -7.661 5.384 -7.477 1.00 0.00 C ATOM 447 NH1 ARG A 30 -8.437 6.430 -7.215 1.00 0.00 N ATOM 448 NH2 ARG A 30 -7.169 5.216 -8.700 1.00 0.00 N ATOM 0 H ARG A 30 -6.588 7.036 -1.632 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.933 5.834 -2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.170 4.848 -2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.446 3.756 -2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.499 6.085 -4.361 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.810 4.477 -4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.245 3.650 -4.809 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.652 5.333 -5.079 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.830 3.680 -6.776 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.828 6.554 -6.281 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.642 7.109 -7.948 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.585 4.406 -8.908 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.376 5.897 -9.431 1.00 0.00 H new ATOM 462 N THR A 31 -9.963 4.925 -0.897 1.00 0.00 N ATOM 463 CA THR A 31 -10.606 4.384 0.281 1.00 0.00 C ATOM 464 C THR A 31 -10.608 2.863 0.234 1.00 0.00 C ATOM 465 O THR A 31 -11.021 2.197 1.185 1.00 0.00 O ATOM 466 CB THR A 31 -12.048 4.903 0.402 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.545 5.248 -0.898 1.00 0.00 O ATOM 468 CG2 THR A 31 -12.114 6.123 1.308 1.00 0.00 C ATOM 0 H THR A 31 -10.584 5.058 -1.695 1.00 0.00 H new ATOM 0 HA THR A 31 -10.042 4.712 1.154 1.00 0.00 H new ATOM 0 HB THR A 31 -12.661 4.114 0.838 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.465 5.577 -0.820 1.00 0.00 H new ATOM 0 HG21 THR A 31 -13.145 6.470 1.376 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.754 5.858 2.302 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.491 6.916 0.896 1.00 0.00 H new ATOM 476 N SER A 32 -10.148 2.328 -0.883 1.00 0.00 N ATOM 477 CA SER A 32 -9.995 0.899 -1.052 1.00 0.00 C ATOM 478 C SER A 32 -8.736 0.619 -1.863 1.00 0.00 C ATOM 479 O SER A 32 -8.136 1.539 -2.429 1.00 0.00 O ATOM 480 CB SER A 32 -11.222 0.292 -1.740 1.00 0.00 C ATOM 481 OG SER A 32 -12.424 0.648 -1.065 1.00 0.00 O ATOM 0 H SER A 32 -9.870 2.875 -1.698 1.00 0.00 H new ATOM 0 HA SER A 32 -9.904 0.436 -0.070 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.268 0.634 -2.774 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.126 -0.793 -1.768 1.00 0.00 H new ATOM 0 HG SER A 32 -12.701 -0.088 -0.481 1.00 0.00 H new ATOM 487 N CYS A 33 -8.329 -0.640 -1.894 1.00 0.00 N ATOM 488 CA CYS A 33 -7.144 -1.049 -2.623 1.00 0.00 C ATOM 489 C CYS A 33 -7.293 -0.802 -4.118 1.00 0.00 C ATOM 490 O CYS A 33 -8.403 -0.728 -4.654 1.00 0.00 O ATOM 491 CB CYS A 33 -6.861 -2.529 -2.374 1.00 0.00 C ATOM 492 SG CYS A 33 -5.224 -3.109 -2.925 1.00 0.00 S ATOM 0 H CYS A 33 -8.810 -1.402 -1.416 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.309 -0.449 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.958 -2.727 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.626 -3.119 -2.878 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.620 -3.703 -1.939 1.00 0.00 H new ATOM 497 N ASP A 34 -6.157 -0.687 -4.779 1.00 0.00 N ATOM 498 CA ASP A 34 -6.116 -0.519 -6.218 1.00 0.00 C ATOM 499 C ASP A 34 -5.901 -1.876 -6.873 1.00 0.00 C ATOM 500 O ASP A 34 -6.006 -2.022 -8.089 1.00 0.00 O ATOM 501 CB ASP A 34 -4.985 0.441 -6.603 1.00 0.00 C ATOM 502 CG ASP A 34 -5.411 1.895 -6.580 1.00 0.00 C ATOM 503 OD1 ASP A 34 -6.218 2.294 -7.445 1.00 0.00 O ATOM 504 OD2 ASP A 34 -4.944 2.648 -5.696 1.00 0.00 O ATOM 0 H ASP A 34 -5.239 -0.707 -4.335 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.060 -0.096 -6.563 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.149 0.302 -5.918 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.625 0.189 -7.601 1.00 0.00 H new ATOM 509 N ARG A 35 -5.596 -2.868 -6.043 1.00 0.00 N ATOM 510 CA ARG A 35 -5.354 -4.220 -6.524 1.00 0.00 C ATOM 511 C ARG A 35 -6.467 -5.185 -6.097 1.00 0.00 C ATOM 512 O ARG A 35 -7.131 -5.775 -6.951 1.00 0.00 O ATOM 513 CB ARG A 35 -3.998 -4.720 -6.033 1.00 0.00 C ATOM 514 CG ARG A 35 -2.983 -4.929 -7.148 1.00 0.00 C ATOM 515 CD ARG A 35 -2.136 -6.172 -6.917 1.00 0.00 C ATOM 516 NE ARG A 35 -2.631 -6.976 -5.803 1.00 0.00 N ATOM 517 CZ ARG A 35 -2.953 -8.262 -5.892 1.00 0.00 C ATOM 518 NH1 ARG A 35 -2.809 -8.915 -7.039 1.00 0.00 N ATOM 519 NH2 ARG A 35 -3.425 -8.885 -4.822 1.00 0.00 N ATOM 0 H ARG A 35 -5.511 -2.759 -5.032 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.350 -4.188 -7.614 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.595 -4.005 -5.316 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.139 -5.661 -5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.504 -5.016 -8.102 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.335 -4.055 -7.218 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.126 -6.777 -7.824 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.106 -5.876 -6.720 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.737 -6.520 -4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.449 -8.429 -7.861 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.059 -9.902 -7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.537 -8.377 -3.944 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.676 -9.872 -4.876 1.00 0.00 H new ATOM 533 N CYS A 36 -6.686 -5.347 -4.789 1.00 0.00 N ATOM 534 CA CYS A 36 -7.677 -6.315 -4.321 1.00 0.00 C ATOM 535 C CYS A 36 -9.026 -5.650 -4.082 1.00 0.00 C ATOM 536 O CYS A 36 -10.046 -6.068 -4.634 1.00 0.00 O ATOM 537 CB CYS A 36 -7.202 -7.059 -3.058 1.00 0.00 C ATOM 538 SG CYS A 36 -6.927 -6.026 -1.576 1.00 0.00 S ATOM 0 H CYS A 36 -6.203 -4.833 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.798 -7.056 -5.111 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.939 -7.824 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.272 -7.577 -3.293 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.152 -5.028 -1.880 1.00 0.00 H new ATOM 543 N GLY A 37 -9.030 -4.617 -3.264 1.00 0.00 N ATOM 544 CA GLY A 37 -10.250 -3.896 -2.995 1.00 0.00 C ATOM 545 C GLY A 37 -10.525 -3.755 -1.513 1.00 0.00 C ATOM 546 O GLY A 37 -11.606 -3.322 -1.122 1.00 0.00 O ATOM 0 H GLY A 37 -8.206 -4.262 -2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.190 -2.905 -3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.085 -4.412 -3.469 1.00 0.00 H new ATOM 550 N ARG A 38 -9.556 -4.127 -0.683 1.00 0.00 N ATOM 551 CA ARG A 38 -9.703 -3.973 0.761 1.00 0.00 C ATOM 552 C ARG A 38 -9.809 -2.498 1.131 1.00 0.00 C ATOM 553 O ARG A 38 -9.249 -1.644 0.451 1.00 0.00 O ATOM 554 CB ARG A 38 -8.535 -4.620 1.504 1.00 0.00 C ATOM 555 CG ARG A 38 -8.878 -5.968 2.085 1.00 0.00 C ATOM 556 CD ARG A 38 -9.917 -5.822 3.178 1.00 0.00 C ATOM 557 NE ARG A 38 -10.972 -6.808 3.039 1.00 0.00 N ATOM 558 CZ ARG A 38 -12.226 -6.532 2.685 1.00 0.00 C ATOM 559 NH1 ARG A 38 -12.594 -5.277 2.458 1.00 0.00 N ATOM 560 NH2 ARG A 38 -13.116 -7.509 2.573 1.00 0.00 N ATOM 0 H ARG A 38 -8.669 -4.533 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.621 -4.479 1.061 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.693 -4.729 0.820 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.210 -3.957 2.306 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.256 -6.624 1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -7.980 -6.437 2.488 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.441 -5.931 4.152 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.346 -4.820 3.143 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.737 -7.783 3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -11.916 -4.521 2.555 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -13.555 -5.068 2.187 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -12.841 -8.473 2.758 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.076 -7.296 2.302 1.00 0.00 H new ATOM 574 N GLU A 39 -10.527 -2.203 2.207 1.00 0.00 N ATOM 575 CA GLU A 39 -10.783 -0.822 2.598 1.00 0.00 C ATOM 576 C GLU A 39 -9.537 -0.186 3.206 1.00 0.00 C ATOM 577 O GLU A 39 -8.663 -0.885 3.719 1.00 0.00 O ATOM 578 CB GLU A 39 -11.939 -0.760 3.600 1.00 0.00 C ATOM 579 CG GLU A 39 -13.161 -1.556 3.173 1.00 0.00 C ATOM 580 CD GLU A 39 -13.867 -0.945 1.981 1.00 0.00 C ATOM 581 OE1 GLU A 39 -14.640 0.017 2.171 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.658 -1.427 0.848 1.00 0.00 O ATOM 0 H GLU A 39 -10.942 -2.901 2.824 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.054 -0.263 1.702 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -11.593 -1.132 4.564 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.227 0.281 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -12.859 -2.575 2.929 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.858 -1.621 4.009 1.00 0.00 H new ATOM 589 N LYS A 40 -9.468 1.140 3.139 1.00 0.00 N ATOM 590 CA LYS A 40 -8.363 1.897 3.719 1.00 0.00 C ATOM 591 C LYS A 40 -8.341 1.733 5.237 1.00 0.00 C ATOM 592 O LYS A 40 -8.965 2.501 5.968 1.00 0.00 O ATOM 593 CB LYS A 40 -8.487 3.381 3.354 1.00 0.00 C ATOM 594 CG LYS A 40 -7.158 4.113 3.336 1.00 0.00 C ATOM 595 CD LYS A 40 -7.343 5.622 3.344 1.00 0.00 C ATOM 596 CE LYS A 40 -6.019 6.343 3.141 1.00 0.00 C ATOM 597 NZ LYS A 40 -5.348 6.654 4.431 1.00 0.00 N ATOM 0 H LYS A 40 -10.173 1.719 2.683 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.429 1.509 3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.954 3.468 2.373 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.152 3.868 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.567 3.815 4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.594 3.821 2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.040 5.909 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.786 5.931 4.291 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.361 5.726 2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.191 7.268 2.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.450 7.145 4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.964 7.264 5.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.160 5.770 4.946 1.00 0.00 H new ATOM 611 N THR A 41 -7.618 0.728 5.701 1.00 0.00 N ATOM 612 CA THR A 41 -7.568 0.404 7.116 1.00 0.00 C ATOM 613 C THR A 41 -6.451 1.173 7.824 1.00 0.00 C ATOM 614 O THR A 41 -5.682 0.606 8.598 1.00 0.00 O ATOM 615 CB THR A 41 -7.358 -1.105 7.310 1.00 0.00 C ATOM 616 OG1 THR A 41 -7.494 -1.778 6.054 1.00 0.00 O ATOM 617 CG2 THR A 41 -8.358 -1.682 8.287 1.00 0.00 C ATOM 0 H THR A 41 -7.052 0.117 5.112 1.00 0.00 H new ATOM 0 HA THR A 41 -8.521 0.698 7.557 1.00 0.00 H new ATOM 0 HB THR A 41 -6.355 -1.252 7.712 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.358 -2.740 6.182 1.00 0.00 H new ATOM 0 HG21 THR A 41 -8.180 -2.751 8.400 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.247 -1.191 9.254 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.368 -1.520 7.912 1.00 0.00 H new