USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 34 THR OG1 : rot -118:sc= 0.0761 USER MOD Set 1.2: A 36 HIS : no HD1:sc= -0.256 X(o=-0.18,f=-0.1) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.13 K(o=-0.13,f=-1.9!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN :FLIP amide:sc= -1.98 F(o=-3.1,f=-2) USER MOD Single : A 31 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.01) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 67:sc= 0.238 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 8.314 -4.830 -6.876 1.00 0.00 N ATOM 224 CA LYS A 17 6.885 -4.766 -7.154 1.00 0.00 C ATOM 225 C LYS A 17 6.099 -5.582 -6.132 1.00 0.00 C ATOM 226 O LYS A 17 5.063 -5.142 -5.635 1.00 0.00 O ATOM 227 CB LYS A 17 6.597 -5.278 -8.567 1.00 0.00 C ATOM 228 CG LYS A 17 5.823 -4.291 -9.426 1.00 0.00 C ATOM 229 CD LYS A 17 4.326 -4.549 -9.359 1.00 0.00 C ATOM 230 CE LYS A 17 3.553 -3.601 -10.262 1.00 0.00 C ATOM 231 NZ LYS A 17 2.754 -4.333 -11.283 1.00 0.00 N ATOM 0 HA LYS A 17 6.569 -3.725 -7.082 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.541 -5.513 -9.059 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.033 -6.208 -8.499 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.033 -3.274 -9.093 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.160 -4.364 -10.460 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.120 -5.579 -9.651 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.982 -4.434 -8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.890 -2.983 -9.657 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.249 -2.927 -10.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.242 -3.651 -11.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.389 -4.903 -11.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.072 -4.958 -10.808 1.00 0.00 H new ATOM 245 N VAL A 18 6.604 -6.772 -5.823 1.00 0.00 N ATOM 246 CA VAL A 18 5.955 -7.648 -4.859 1.00 0.00 C ATOM 247 C VAL A 18 6.007 -7.049 -3.459 1.00 0.00 C ATOM 248 O VAL A 18 5.105 -7.261 -2.646 1.00 0.00 O ATOM 249 CB VAL A 18 6.612 -9.042 -4.833 1.00 0.00 C ATOM 250 CG1 VAL A 18 5.813 -9.995 -3.958 1.00 0.00 C ATOM 251 CG2 VAL A 18 6.755 -9.595 -6.244 1.00 0.00 C ATOM 0 H VAL A 18 7.461 -7.150 -6.227 1.00 0.00 H new ATOM 0 HA VAL A 18 4.916 -7.752 -5.172 1.00 0.00 H new ATOM 0 HB VAL A 18 7.609 -8.943 -4.405 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.293 -10.973 -3.953 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.771 -9.606 -2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.801 -10.089 -4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.221 -10.580 -6.203 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.770 -9.678 -6.704 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.376 -8.924 -6.837 1.00 0.00 H new ATOM 261 N ALA A 19 7.068 -6.300 -3.183 1.00 0.00 N ATOM 262 CA ALA A 19 7.241 -5.668 -1.881 1.00 0.00 C ATOM 263 C ALA A 19 6.104 -4.693 -1.588 1.00 0.00 C ATOM 264 O ALA A 19 5.715 -4.504 -0.435 1.00 0.00 O ATOM 265 CB ALA A 19 8.581 -4.952 -1.816 1.00 0.00 C ATOM 0 H ALA A 19 7.822 -6.115 -3.844 1.00 0.00 H new ATOM 0 HA ALA A 19 7.221 -6.449 -1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.697 -4.485 -0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.385 -5.671 -1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.623 -4.187 -2.591 1.00 0.00 H new ATOM 271 N GLN A 20 5.555 -4.095 -2.641 1.00 0.00 N ATOM 272 CA GLN A 20 4.453 -3.163 -2.496 1.00 0.00 C ATOM 273 C GLN A 20 3.145 -3.917 -2.618 1.00 0.00 C ATOM 274 O GLN A 20 2.113 -3.487 -2.102 1.00 0.00 O ATOM 275 CB GLN A 20 4.532 -2.062 -3.555 1.00 0.00 C ATOM 276 CG GLN A 20 4.403 -2.574 -4.980 1.00 0.00 C ATOM 277 CD GLN A 20 3.934 -1.502 -5.944 1.00 0.00 C ATOM 278 OE1 GLN A 20 3.297 -0.527 -5.545 1.00 0.00 O ATOM 279 NE2 GLN A 20 4.246 -1.678 -7.223 1.00 0.00 N ATOM 0 H GLN A 20 5.859 -4.243 -3.603 1.00 0.00 H new ATOM 0 HA GLN A 20 4.512 -2.691 -1.515 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.744 -1.333 -3.368 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.482 -1.538 -3.451 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.367 -2.960 -5.312 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.702 -3.408 -5.000 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.776 -2.501 -7.510 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.956 -0.990 -7.918 1.00 0.00 H new ATOM 288 N GLY A 21 3.202 -5.059 -3.295 1.00 0.00 N ATOM 289 CA GLY A 21 2.025 -5.867 -3.459 1.00 0.00 C ATOM 290 C GLY A 21 1.634 -6.544 -2.166 1.00 0.00 C ATOM 291 O GLY A 21 0.454 -6.775 -1.896 1.00 0.00 O ATOM 0 H GLY A 21 4.045 -5.433 -3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.201 -5.245 -3.809 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.204 -6.621 -4.226 1.00 0.00 H new ATOM 295 N LEU A 22 2.640 -6.844 -1.360 1.00 0.00 N ATOM 296 CA LEU A 22 2.433 -7.486 -0.070 1.00 0.00 C ATOM 297 C LEU A 22 2.138 -6.443 1.000 1.00 0.00 C ATOM 298 O LEU A 22 1.272 -6.643 1.852 1.00 0.00 O ATOM 299 CB LEU A 22 3.664 -8.307 0.323 1.00 0.00 C ATOM 300 CG LEU A 22 4.959 -7.506 0.465 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.118 -6.994 1.888 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.156 -8.357 0.068 1.00 0.00 C ATOM 0 H LEU A 22 3.617 -6.651 -1.579 1.00 0.00 H new ATOM 0 HA LEU A 22 1.577 -8.156 -0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.460 -8.809 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.816 -9.085 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 22 4.908 -6.647 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.045 -6.427 1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.275 -6.350 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.148 -7.838 2.577 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.070 -7.772 0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.209 -9.234 0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.048 -8.675 -0.969 1.00 0.00 H new ATOM 314 N CYS A 23 2.856 -5.322 0.949 1.00 0.00 N ATOM 315 CA CYS A 23 2.654 -4.249 1.915 1.00 0.00 C ATOM 316 C CYS A 23 1.247 -3.675 1.784 1.00 0.00 C ATOM 317 O CYS A 23 0.622 -3.296 2.775 1.00 0.00 O ATOM 318 CB CYS A 23 3.692 -3.143 1.706 1.00 0.00 C ATOM 319 SG CYS A 23 4.731 -2.812 3.166 1.00 0.00 S ATOM 0 H CYS A 23 3.578 -5.136 0.253 1.00 0.00 H new ATOM 0 HA CYS A 23 2.774 -4.660 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.336 -3.417 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.177 -2.225 1.424 1.00 0.00 H new ATOM 324 N ILE A 24 0.757 -3.610 0.549 1.00 0.00 N ATOM 325 CA ILE A 24 -0.572 -3.079 0.278 1.00 0.00 C ATOM 326 C ILE A 24 -1.665 -4.073 0.665 1.00 0.00 C ATOM 327 O ILE A 24 -2.639 -3.708 1.321 1.00 0.00 O ATOM 328 CB ILE A 24 -0.730 -2.704 -1.212 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.081 -2.025 -1.453 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.587 -3.935 -2.096 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.303 -0.799 -0.596 1.00 0.00 C ATOM 0 H ILE A 24 1.263 -3.920 -0.281 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.682 -2.182 0.888 1.00 0.00 H new ATOM 0 HB ILE A 24 0.062 -2.002 -1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.154 -1.742 -2.503 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.879 -2.742 -1.260 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.702 -3.648 -3.141 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.398 -4.377 -1.947 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.355 -4.663 -1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.280 -0.370 -0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.263 -1.079 0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.527 -0.063 -0.806 1.00 0.00 H new ATOM 343 N SER A 25 -1.500 -5.329 0.257 1.00 0.00 N ATOM 344 CA SER A 25 -2.482 -6.362 0.565 1.00 0.00 C ATOM 345 C SER A 25 -2.544 -6.633 2.065 1.00 0.00 C ATOM 346 O SER A 25 -3.626 -6.713 2.649 1.00 0.00 O ATOM 347 CB SER A 25 -2.144 -7.655 -0.182 1.00 0.00 C ATOM 348 OG SER A 25 -2.990 -8.716 0.226 1.00 0.00 O ATOM 0 H SER A 25 -0.699 -5.654 -0.285 1.00 0.00 H new ATOM 0 HA SER A 25 -3.459 -6.003 0.240 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.247 -7.496 -1.255 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.104 -7.924 0.002 1.00 0.00 H new ATOM 0 HG SER A 25 -2.755 -9.530 -0.267 1.00 0.00 H new ATOM 354 N SER A 26 -1.378 -6.779 2.683 1.00 0.00 N ATOM 355 CA SER A 26 -1.296 -7.047 4.114 1.00 0.00 C ATOM 356 C SER A 26 -1.955 -5.936 4.926 1.00 0.00 C ATOM 357 O SER A 26 -2.731 -6.203 5.844 1.00 0.00 O ATOM 358 CB SER A 26 0.165 -7.205 4.540 1.00 0.00 C ATOM 359 OG SER A 26 0.263 -7.601 5.897 1.00 0.00 O ATOM 0 H SER A 26 -0.474 -6.716 2.214 1.00 0.00 H new ATOM 0 HA SER A 26 -1.832 -7.976 4.310 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.653 -7.945 3.906 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.693 -6.263 4.394 1.00 0.00 H new ATOM 0 HG SER A 26 1.207 -7.696 6.143 1.00 0.00 H new ATOM 365 N CYS A 27 -1.637 -4.690 4.590 1.00 0.00 N ATOM 366 CA CYS A 27 -2.196 -3.544 5.300 1.00 0.00 C ATOM 367 C CYS A 27 -3.629 -3.253 4.855 1.00 0.00 C ATOM 368 O CYS A 27 -4.351 -2.508 5.518 1.00 0.00 O ATOM 369 CB CYS A 27 -1.320 -2.309 5.087 1.00 0.00 C ATOM 370 SG CYS A 27 0.076 -2.187 6.253 1.00 0.00 S ATOM 0 H CYS A 27 -0.997 -4.448 3.833 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.217 -3.790 6.362 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.931 -2.322 4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.938 -1.416 5.180 1.00 0.00 H new ATOM 375 N LYS A 28 -4.039 -3.843 3.735 1.00 0.00 N ATOM 376 CA LYS A 28 -5.388 -3.641 3.218 1.00 0.00 C ATOM 377 C LYS A 28 -6.385 -4.560 3.923 1.00 0.00 C ATOM 378 O LYS A 28 -7.576 -4.262 3.992 1.00 0.00 O ATOM 379 CB LYS A 28 -5.423 -3.890 1.708 1.00 0.00 C ATOM 380 CG LYS A 28 -6.809 -3.753 1.095 1.00 0.00 C ATOM 381 CD LYS A 28 -6.873 -4.382 -0.289 1.00 0.00 C ATOM 382 CE LYS A 28 -7.831 -5.563 -0.323 1.00 0.00 C ATOM 383 NZ LYS A 28 -7.301 -6.684 -1.146 1.00 0.00 N ATOM 0 H LYS A 28 -3.458 -4.463 3.170 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.674 -2.607 3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.748 -3.188 1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.044 -4.892 1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.544 -4.227 1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.076 -2.698 1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.191 -3.634 -1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.877 -4.712 -0.586 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.012 -5.913 0.693 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.791 -5.240 -0.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.983 -7.469 -1.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.152 -6.358 -2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.397 -7.010 -0.748 1.00 0.00 H new ATOM 397 N PHE A 29 -5.888 -5.680 4.442 1.00 0.00 N ATOM 398 CA PHE A 29 -6.733 -6.643 5.141 1.00 0.00 C ATOM 399 C PHE A 29 -7.524 -5.974 6.263 1.00 0.00 C ATOM 400 O PHE A 29 -8.624 -6.408 6.604 1.00 0.00 O ATOM 401 CB PHE A 29 -5.879 -7.780 5.709 1.00 0.00 C ATOM 402 CG PHE A 29 -6.150 -9.113 5.069 1.00 0.00 C ATOM 403 CD1 PHE A 29 -5.521 -9.469 3.888 1.00 0.00 C ATOM 404 CD2 PHE A 29 -7.033 -10.008 5.652 1.00 0.00 C ATOM 405 CE1 PHE A 29 -5.767 -10.695 3.297 1.00 0.00 C ATOM 406 CE2 PHE A 29 -7.283 -11.235 5.066 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.649 -11.579 3.888 1.00 0.00 C ATOM 0 H PHE A 29 -4.904 -5.943 4.391 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.443 -7.051 4.422 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.826 -7.532 5.580 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.059 -7.858 6.781 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.830 -8.781 3.423 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.531 -9.744 6.573 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.271 -10.961 2.375 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.974 -11.924 5.529 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.842 -12.538 3.430 1.00 0.00 H new ATOM 417 N GLN A 30 -6.954 -4.919 6.837 1.00 0.00 N ATOM 418 CA GLN A 30 -7.608 -4.196 7.923 1.00 0.00 C ATOM 419 C GLN A 30 -8.641 -3.204 7.391 1.00 0.00 C ATOM 420 O GLN A 30 -9.468 -2.694 8.149 1.00 0.00 O ATOM 421 CB GLN A 30 -6.568 -3.462 8.776 1.00 0.00 C ATOM 422 CG GLN A 30 -5.840 -2.352 8.035 1.00 0.00 C ATOM 423 CD GLN A 30 -4.341 -2.385 8.263 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.745 -3.563 8.111 1.00 0.00 O flip ATOM 425 NE2 GLN A 30 -3.725 -1.365 8.572 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.043 -4.546 6.569 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.129 -4.927 8.542 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.062 -3.039 9.651 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.837 -4.183 9.141 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.044 -2.438 6.968 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.232 -1.387 8.357 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.223 -0.481 8.678 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.717 -1.404 8.722 1.00 0.00 H new ATOM 434 N ASN A 31 -8.595 -2.934 6.089 1.00 0.00 N ATOM 435 CA ASN A 31 -9.531 -2.002 5.469 1.00 0.00 C ATOM 436 C ASN A 31 -9.432 -0.619 6.107 1.00 0.00 C ATOM 437 O ASN A 31 -10.386 0.158 6.080 1.00 0.00 O ATOM 438 CB ASN A 31 -10.961 -2.532 5.589 1.00 0.00 C ATOM 439 CG ASN A 31 -11.419 -3.251 4.335 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.790 -4.424 4.378 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.394 -2.548 3.209 1.00 0.00 N ATOM 0 H ASN A 31 -7.921 -3.347 5.444 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.270 -1.912 4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.023 -3.213 6.438 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.637 -1.702 5.796 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.690 -2.978 2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.079 -1.578 3.220 1.00 0.00 H new ATOM 448 N CYS A 32 -8.271 -0.320 6.680 1.00 0.00 N ATOM 449 CA CYS A 32 -8.043 0.968 7.325 1.00 0.00 C ATOM 450 C CYS A 32 -6.578 1.386 7.206 1.00 0.00 C ATOM 451 O CYS A 32 -6.093 2.204 7.988 1.00 0.00 O ATOM 452 CB CYS A 32 -8.439 0.893 8.802 1.00 0.00 C ATOM 453 SG CYS A 32 -10.166 1.368 9.139 1.00 0.00 S ATOM 0 H CYS A 32 -7.472 -0.953 6.711 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.659 1.714 6.822 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.278 -0.124 9.158 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.777 1.541 9.377 1.00 0.00 H new ATOM 458 N GLY A 33 -5.876 0.818 6.229 1.00 0.00 N ATOM 459 CA GLY A 33 -4.475 1.147 6.038 1.00 0.00 C ATOM 460 C GLY A 33 -3.966 0.797 4.652 1.00 0.00 C ATOM 461 O GLY A 33 -3.831 -0.379 4.315 1.00 0.00 O ATOM 0 H GLY A 33 -6.251 0.138 5.568 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.331 2.213 6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.879 0.618 6.782 1.00 0.00 H new ATOM 465 N THR A 34 -3.669 1.817 3.852 1.00 0.00 N ATOM 466 CA THR A 34 -3.158 1.604 2.503 1.00 0.00 C ATOM 467 C THR A 34 -1.639 1.725 2.486 1.00 0.00 C ATOM 468 O THR A 34 -1.083 2.720 2.953 1.00 0.00 O ATOM 469 CB THR A 34 -3.773 2.612 1.530 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.369 2.334 0.201 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.397 4.047 1.832 1.00 0.00 C ATOM 0 H THR A 34 -3.773 2.797 4.114 1.00 0.00 H new ATOM 0 HA THR A 34 -3.436 0.599 2.187 1.00 0.00 H new ATOM 0 HB THR A 34 -4.851 2.505 1.648 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.858 3.093 -0.151 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.867 4.707 1.104 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.738 4.310 2.833 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.314 4.159 1.777 1.00 0.00 H new ATOM 479 N GLY A 35 -0.974 0.705 1.953 1.00 0.00 N ATOM 480 CA GLY A 35 0.475 0.715 1.893 1.00 0.00 C ATOM 481 C GLY A 35 1.005 1.550 0.744 1.00 0.00 C ATOM 482 O GLY A 35 0.560 1.408 -0.395 1.00 0.00 O ATOM 0 H GLY A 35 -1.413 -0.128 1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.871 1.102 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.838 -0.308 1.792 1.00 0.00 H new ATOM 486 N HIS A 36 1.959 2.424 1.046 1.00 0.00 N ATOM 487 CA HIS A 36 2.556 3.287 0.033 1.00 0.00 C ATOM 488 C HIS A 36 4.055 3.445 0.268 1.00 0.00 C ATOM 489 O HIS A 36 4.529 3.340 1.400 1.00 0.00 O ATOM 490 CB HIS A 36 1.879 4.659 0.038 1.00 0.00 C ATOM 491 CG HIS A 36 0.536 4.667 -0.624 1.00 0.00 C ATOM 492 ND1 HIS A 36 0.332 4.242 -1.920 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.678 5.051 -0.162 1.00 0.00 C ATOM 494 CE1 HIS A 36 -0.947 4.365 -2.226 1.00 0.00 C ATOM 495 NE2 HIS A 36 -1.582 4.854 -1.177 1.00 0.00 N ATOM 0 H HIS A 36 2.336 2.554 1.985 1.00 0.00 H new ATOM 0 HA HIS A 36 2.407 2.820 -0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.769 4.997 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.527 5.377 -0.465 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.895 5.440 0.822 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.397 4.109 -3.174 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.581 5.053 -1.128 1.00 0.00 H new ATOM 504 N CYS A 37 4.794 3.696 -0.809 1.00 0.00 N ATOM 505 CA CYS A 37 6.240 3.866 -0.720 1.00 0.00 C ATOM 506 C CYS A 37 6.597 5.269 -0.240 1.00 0.00 C ATOM 507 O CYS A 37 6.795 6.179 -1.045 1.00 0.00 O ATOM 508 CB CYS A 37 6.890 3.604 -2.080 1.00 0.00 C ATOM 509 SG CYS A 37 6.299 2.093 -2.911 1.00 0.00 S ATOM 0 H CYS A 37 4.416 3.786 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 37 6.619 3.145 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.704 4.459 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.970 3.534 -1.947 1.00 0.00 H new ATOM 0 HG CYS A 37 6.906 1.960 -4.053 1.00 0.00 H new ATOM 514 N GLU A 38 6.680 5.437 1.076 1.00 0.00 N ATOM 515 CA GLU A 38 7.017 6.730 1.660 1.00 0.00 C ATOM 516 C GLU A 38 8.529 6.899 1.761 1.00 0.00 C ATOM 517 O GLU A 38 9.150 6.460 2.731 1.00 0.00 O ATOM 518 CB GLU A 38 6.379 6.871 3.044 1.00 0.00 C ATOM 519 CG GLU A 38 5.851 8.268 3.330 1.00 0.00 C ATOM 520 CD GLU A 38 6.359 8.828 4.644 1.00 0.00 C ATOM 521 OE1 GLU A 38 5.728 8.557 5.687 1.00 0.00 O ATOM 522 OE2 GLU A 38 7.387 9.536 4.630 1.00 0.00 O ATOM 0 H GLU A 38 6.519 4.695 1.757 1.00 0.00 H new ATOM 0 HA GLU A 38 6.624 7.511 1.009 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.560 6.157 3.132 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.115 6.607 3.803 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.142 8.935 2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.761 8.244 3.347 1.00 0.00 H new ATOM 529 N LYS A 39 9.117 7.537 0.754 1.00 0.00 N ATOM 530 CA LYS A 39 10.557 7.763 0.728 1.00 0.00 C ATOM 531 C LYS A 39 10.873 9.202 0.338 1.00 0.00 C ATOM 532 O LYS A 39 10.332 9.725 -0.636 1.00 0.00 O ATOM 533 CB LYS A 39 11.227 6.799 -0.253 1.00 0.00 C ATOM 534 CG LYS A 39 10.620 6.830 -1.647 1.00 0.00 C ATOM 535 CD LYS A 39 11.680 6.648 -2.722 1.00 0.00 C ATOM 536 CE LYS A 39 11.391 5.435 -3.592 1.00 0.00 C ATOM 537 NZ LYS A 39 11.730 5.682 -5.021 1.00 0.00 N ATOM 0 H LYS A 39 8.618 7.907 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 39 10.947 7.582 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.287 7.043 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.158 5.785 0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.871 6.043 -1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.105 7.779 -1.799 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.725 7.541 -3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.658 6.537 -2.254 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.962 4.582 -3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.336 5.172 -3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.518 4.831 -5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.167 6.480 -5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.742 5.908 -5.104 1.00 0.00 H new ATOM 551 N ARG A 40 11.751 9.837 1.107 1.00 0.00 N ATOM 552 CA ARG A 40 12.140 11.217 0.842 1.00 0.00 C ATOM 553 C ARG A 40 13.625 11.309 0.512 1.00 0.00 C ATOM 554 O ARG A 40 14.006 11.440 -0.651 1.00 0.00 O ATOM 555 CB ARG A 40 11.813 12.099 2.048 1.00 0.00 C ATOM 556 CG ARG A 40 10.371 12.579 2.077 1.00 0.00 C ATOM 557 CD ARG A 40 10.281 14.091 1.929 1.00 0.00 C ATOM 558 NE ARG A 40 8.957 14.598 2.277 1.00 0.00 N ATOM 559 CZ ARG A 40 8.474 14.620 3.518 1.00 0.00 C ATOM 560 NH1 ARG A 40 9.202 14.163 4.529 1.00 0.00 N ATOM 561 NH2 ARG A 40 7.260 15.100 3.749 1.00 0.00 N ATOM 0 H ARG A 40 12.206 9.418 1.918 1.00 0.00 H new ATOM 0 HA ARG A 40 11.575 11.571 -0.020 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.020 11.542 2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.475 12.965 2.045 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.811 12.100 1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.905 12.276 3.015 1.00 0.00 H new ATOM 0 HD2 ARG A 40 11.029 14.563 2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.517 14.369 0.902 1.00 0.00 H new ATOM 0 HE ARG A 40 8.367 14.956 1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.137 13.792 4.358 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.827 14.182 5.477 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.695 15.453 2.976 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.891 15.117 4.700 1.00 0.00 H new ATOM 575 N GLY A 41 14.461 11.234 1.543 1.00 0.00 N ATOM 576 CA GLY A 41 15.897 11.305 1.340 1.00 0.00 C ATOM 577 C GLY A 41 16.522 9.940 1.123 1.00 0.00 C ATOM 578 O GLY A 41 17.706 9.742 1.397 1.00 0.00 O ATOM 0 H GLY A 41 14.170 11.125 2.515 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.108 11.939 0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.360 11.779 2.205 1.00 0.00 H new ATOM 582 N GLY A 42 15.726 8.994 0.633 1.00 0.00 N ATOM 583 CA GLY A 42 16.226 7.654 0.391 1.00 0.00 C ATOM 584 C GLY A 42 15.869 6.696 1.509 1.00 0.00 C ATOM 585 O GLY A 42 16.628 5.775 1.812 1.00 0.00 O ATOM 0 H GLY A 42 14.743 9.133 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.818 7.281 -0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.309 7.688 0.277 1.00 0.00 H new ATOM 589 N ARG A 43 14.711 6.912 2.126 1.00 0.00 N ATOM 590 CA ARG A 43 14.258 6.059 3.220 1.00 0.00 C ATOM 591 C ARG A 43 12.958 5.344 2.854 1.00 0.00 C ATOM 592 O ARG A 43 11.872 5.781 3.234 1.00 0.00 O ATOM 593 CB ARG A 43 14.060 6.887 4.492 1.00 0.00 C ATOM 594 CG ARG A 43 15.191 6.737 5.496 1.00 0.00 C ATOM 595 CD ARG A 43 14.966 5.544 6.412 1.00 0.00 C ATOM 596 NE ARG A 43 15.560 4.322 5.875 1.00 0.00 N ATOM 597 CZ ARG A 43 15.744 3.212 6.586 1.00 0.00 C ATOM 598 NH1 ARG A 43 15.382 3.167 7.862 1.00 0.00 N ATOM 599 NH2 ARG A 43 16.291 2.145 6.021 1.00 0.00 N ATOM 0 H ARG A 43 14.070 7.669 1.888 1.00 0.00 H new ATOM 0 HA ARG A 43 15.025 5.306 3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 43 13.963 7.938 4.220 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.123 6.593 4.965 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.136 6.618 4.966 1.00 0.00 H new ATOM 0 HG3 ARG A 43 15.273 7.645 6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.393 5.754 7.393 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.896 5.394 6.556 1.00 0.00 H new ATOM 0 HE ARG A 43 15.851 4.319 4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 43 14.961 3.985 8.302 1.00 0.00 H new ATOM 0 HH12 ARG A 43 15.525 2.314 8.403 1.00 0.00 H new ATOM 0 HH21 ARG A 43 16.571 2.174 5.041 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.432 1.295 6.567 1.00 0.00 H new ATOM 613 N PRO A 44 13.053 4.228 2.110 1.00 0.00 N ATOM 614 CA PRO A 44 11.880 3.452 1.696 1.00 0.00 C ATOM 615 C PRO A 44 11.074 2.949 2.890 1.00 0.00 C ATOM 616 O PRO A 44 11.498 2.033 3.595 1.00 0.00 O ATOM 617 CB PRO A 44 12.476 2.272 0.920 1.00 0.00 C ATOM 618 CG PRO A 44 13.840 2.718 0.523 1.00 0.00 C ATOM 619 CD PRO A 44 14.307 3.637 1.616 1.00 0.00 C ATOM 0 HA PRO A 44 11.185 4.052 1.108 1.00 0.00 H new ATOM 0 HB2 PRO A 44 12.519 1.375 1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.871 2.029 0.047 1.00 0.00 H new ATOM 0 HG2 PRO A 44 14.513 1.867 0.414 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.819 3.233 -0.438 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.834 3.095 2.401 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.991 4.398 1.239 1.00 0.00 H new ATOM 627 N THR A 45 9.911 3.553 3.109 1.00 0.00 N ATOM 628 CA THR A 45 9.047 3.165 4.218 1.00 0.00 C ATOM 629 C THR A 45 7.684 2.701 3.713 1.00 0.00 C ATOM 630 O THR A 45 7.255 3.077 2.621 1.00 0.00 O ATOM 631 CB THR A 45 8.872 4.334 5.189 1.00 0.00 C ATOM 632 OG1 THR A 45 10.131 4.830 5.607 1.00 0.00 O ATOM 633 CG2 THR A 45 8.086 3.969 6.430 1.00 0.00 C ATOM 0 H THR A 45 9.545 4.312 2.534 1.00 0.00 H new ATOM 0 HA THR A 45 9.522 2.334 4.740 1.00 0.00 H new ATOM 0 HB THR A 45 8.314 5.089 4.635 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.594 5.233 4.843 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.999 4.843 7.076 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.091 3.629 6.143 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.601 3.172 6.966 1.00 0.00 H new ATOM 641 N CYS A 46 7.009 1.884 4.513 1.00 0.00 N ATOM 642 CA CYS A 46 5.695 1.368 4.150 1.00 0.00 C ATOM 643 C CYS A 46 4.606 2.001 5.011 1.00 0.00 C ATOM 644 O CYS A 46 4.252 1.472 6.065 1.00 0.00 O ATOM 645 CB CYS A 46 5.663 -0.155 4.299 1.00 0.00 C ATOM 646 SG CYS A 46 5.650 -1.058 2.716 1.00 0.00 S ATOM 0 H CYS A 46 7.351 1.564 5.419 1.00 0.00 H new ATOM 0 HA CYS A 46 5.504 1.627 3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.531 -0.471 4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.779 -0.435 4.872 1.00 0.00 H new ATOM 651 N VAL A 47 4.078 3.132 4.557 1.00 0.00 N ATOM 652 CA VAL A 47 3.029 3.830 5.290 1.00 0.00 C ATOM 653 C VAL A 47 1.670 3.184 5.046 1.00 0.00 C ATOM 654 O VAL A 47 1.248 3.016 3.902 1.00 0.00 O ATOM 655 CB VAL A 47 2.959 5.320 4.901 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.163 6.072 5.448 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.865 5.479 3.390 1.00 0.00 C ATOM 0 H VAL A 47 4.358 3.584 3.687 1.00 0.00 H new ATOM 0 HA VAL A 47 3.280 3.756 6.348 1.00 0.00 H new ATOM 0 HB VAL A 47 2.059 5.747 5.343 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.096 7.122 5.163 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.180 5.991 6.535 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.077 5.642 5.038 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.817 6.538 3.138 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.743 5.034 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.968 4.978 3.027 1.00 0.00 H new ATOM 667 N CYS A 48 0.990 2.818 6.127 1.00 0.00 N ATOM 668 CA CYS A 48 -0.319 2.184 6.025 1.00 0.00 C ATOM 669 C CYS A 48 -1.397 3.039 6.680 1.00 0.00 C ATOM 670 O CYS A 48 -1.470 3.136 7.905 1.00 0.00 O ATOM 671 CB CYS A 48 -0.287 0.797 6.667 1.00 0.00 C ATOM 672 SG CYS A 48 0.872 -0.360 5.871 1.00 0.00 S ATOM 0 H CYS A 48 1.323 2.949 7.082 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.562 2.082 4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.017 0.900 7.718 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.289 0.370 6.636 1.00 0.00 H new ATOM 677 N ASP A 49 -2.234 3.657 5.853 1.00 0.00 N ATOM 678 CA ASP A 49 -3.315 4.505 6.345 1.00 0.00 C ATOM 679 C ASP A 49 -4.455 4.562 5.334 1.00 0.00 C ATOM 680 O ASP A 49 -4.280 5.043 4.216 1.00 0.00 O ATOM 681 CB ASP A 49 -2.796 5.916 6.626 1.00 0.00 C ATOM 682 CG ASP A 49 -2.206 6.570 5.391 1.00 0.00 C ATOM 683 OD1 ASP A 49 -1.294 5.972 4.781 1.00 0.00 O ATOM 684 OD2 ASP A 49 -2.656 7.678 5.033 1.00 0.00 O ATOM 0 H ASP A 49 -2.185 3.586 4.837 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.693 4.075 7.273 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.611 6.532 7.006 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.038 5.873 7.408 1.00 0.00 H new ATOM 689 N ARG A 50 -5.619 4.052 5.724 1.00 0.00 N ATOM 690 CA ARG A 50 -6.778 4.041 4.840 1.00 0.00 C ATOM 691 C ARG A 50 -8.070 3.874 5.631 1.00 0.00 C ATOM 692 O ARG A 50 -9.053 3.332 5.125 1.00 0.00 O ATOM 693 CB ARG A 50 -6.648 2.919 3.809 1.00 0.00 C ATOM 694 CG ARG A 50 -7.749 2.926 2.759 1.00 0.00 C ATOM 695 CD ARG A 50 -7.304 2.239 1.478 1.00 0.00 C ATOM 696 NE ARG A 50 -8.440 1.829 0.656 1.00 0.00 N ATOM 697 CZ ARG A 50 -8.337 1.041 -0.412 1.00 0.00 C ATOM 698 NH1 ARG A 50 -7.152 0.576 -0.791 1.00 0.00 N ATOM 699 NH2 ARG A 50 -9.421 0.718 -1.103 1.00 0.00 N ATOM 0 H ARG A 50 -5.784 3.642 6.643 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.815 5.000 4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.682 3.005 3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.656 1.959 4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.632 2.424 3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.037 3.954 2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.667 2.914 0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.701 1.365 1.725 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.367 2.166 0.916 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.315 0.822 -0.263 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.079 -0.027 -1.610 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.333 1.073 -0.816 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -9.343 0.114 -1.921 1.00 0.00 H new ATOM 713 N CYS A 51 -8.068 4.340 6.874 1.00 0.00 N ATOM 714 CA CYS A 51 -9.246 4.236 7.724 1.00 0.00 C ATOM 715 C CYS A 51 -10.153 5.450 7.547 1.00 0.00 C ATOM 716 O CYS A 51 -10.495 6.130 8.516 1.00 0.00 O ATOM 717 CB CYS A 51 -8.836 4.094 9.191 1.00 0.00 C ATOM 718 SG CYS A 51 -9.991 3.097 10.188 1.00 0.00 S ATOM 0 H CYS A 51 -7.266 4.792 7.314 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.800 3.346 7.426 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.846 3.641 9.239 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.754 5.087 9.633 1.00 0.00 H new