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 24 ASN :FLIP amide:sc= -4.01! C(o=-11!,f=-7.8!) USER MOD Set 1.2: A 26 ASN : amide:sc= -3.79! C(o=-7.8!,f=-13!) USER MOD Set 2.1: A 17 CYS SG : rot 85:sc= -3.1! USER MOD Set 2.2: A 22 CYS SG : rot 134:sc= 1.77 USER MOD Set 2.3: A 33 CYS SG : rot -171:sc= 0.9 USER MOD Set 2.4: A 36 CYS SG : rot 135:sc= 1.34 USER MOD Single : A 20 LYS NZ :NH3+ -146:sc= -0.429 (180deg=-1.64!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0741 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -140:sc= -1.22 USER MOD ----------------------------------------------------------------- ATOM 189 N ASP A 14 0.904 8.154 0.817 1.00 0.00 N ATOM 190 CA ASP A 14 0.365 7.051 0.032 1.00 0.00 C ATOM 191 C ASP A 14 0.669 5.722 0.714 1.00 0.00 C ATOM 192 O ASP A 14 1.545 5.641 1.582 1.00 0.00 O ATOM 193 CB ASP A 14 0.927 7.072 -1.393 1.00 0.00 C ATOM 194 CG ASP A 14 0.263 8.128 -2.262 1.00 0.00 C ATOM 195 OD1 ASP A 14 -0.706 8.767 -1.800 1.00 0.00 O ATOM 196 OD2 ASP A 14 0.722 8.343 -3.400 1.00 0.00 O ATOM 0 HA ASP A 14 -0.717 7.168 -0.033 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.000 7.259 -1.355 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.790 6.091 -1.849 1.00 0.00 H new ATOM 201 N TRP A 15 -0.039 4.680 0.316 1.00 0.00 N ATOM 202 CA TRP A 15 0.007 3.411 1.027 1.00 0.00 C ATOM 203 C TRP A 15 0.178 2.242 0.062 1.00 0.00 C ATOM 204 O TRP A 15 0.518 2.440 -1.106 1.00 0.00 O ATOM 205 CB TRP A 15 -1.259 3.234 1.879 1.00 0.00 C ATOM 206 CG TRP A 15 -2.548 3.417 1.125 1.00 0.00 C ATOM 207 CD1 TRP A 15 -2.910 4.473 0.334 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.652 2.510 1.107 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.162 4.269 -0.187 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.642 3.070 0.277 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.896 1.276 1.709 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.858 2.436 0.041 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -5.101 0.647 1.469 1.00 0.00 C ATOM 214 CH2 TRP A 15 -6.068 1.226 0.643 1.00 0.00 C ATOM 0 H TRP A 15 -0.654 4.686 -0.497 1.00 0.00 H new ATOM 0 HA TRP A 15 0.874 3.422 1.688 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.249 2.237 2.320 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.230 3.947 2.703 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.298 5.343 0.147 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -4.655 4.903 -0.815 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.156 0.821 2.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.608 2.883 -0.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.300 -0.310 1.928 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -7.001 0.707 0.477 1.00 0.00 H new ATOM 225 N ILE A 16 -0.032 1.030 0.562 1.00 0.00 N ATOM 226 CA ILE A 16 0.138 -0.170 -0.248 1.00 0.00 C ATOM 227 C ILE A 16 -1.142 -1.013 -0.306 1.00 0.00 C ATOM 228 O ILE A 16 -1.687 -1.254 -1.384 1.00 0.00 O ATOM 229 CB ILE A 16 1.301 -1.041 0.276 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.320 -1.069 1.806 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.629 -0.526 -0.259 1.00 0.00 C ATOM 232 CD1 ILE A 16 1.327 -2.466 2.387 1.00 0.00 C ATOM 0 H ILE A 16 -0.320 0.852 1.524 1.00 0.00 H new ATOM 0 HA ILE A 16 0.371 0.172 -1.256 1.00 0.00 H new ATOM 0 HB ILE A 16 1.149 -2.060 -0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.201 -0.533 2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.448 -0.533 2.182 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.440 -1.149 0.118 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.621 -0.562 -1.348 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.779 0.503 0.069 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.341 -2.407 3.475 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.433 -2.999 2.063 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.213 -2.999 2.041 1.00 0.00 H new ATOM 243 N CYS A 17 -1.601 -1.463 0.853 1.00 0.00 N ATOM 244 CA CYS A 17 -2.793 -2.287 0.972 1.00 0.00 C ATOM 245 C CYS A 17 -3.033 -2.562 2.452 1.00 0.00 C ATOM 246 O CYS A 17 -2.095 -2.474 3.250 1.00 0.00 O ATOM 247 CB CYS A 17 -2.591 -3.610 0.212 1.00 0.00 C ATOM 248 SG CYS A 17 -4.061 -4.694 0.138 1.00 0.00 S ATOM 0 H CYS A 17 -1.151 -1.264 1.746 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.654 -1.774 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.276 -3.382 -0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.776 -4.160 0.682 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.815 -4.336 -0.859 1.00 0.00 H new ATOM 253 N PRO A 18 -4.276 -2.848 2.865 1.00 0.00 N ATOM 254 CA PRO A 18 -4.557 -3.274 4.232 1.00 0.00 C ATOM 255 C PRO A 18 -3.944 -4.639 4.541 1.00 0.00 C ATOM 256 O PRO A 18 -3.861 -5.045 5.701 1.00 0.00 O ATOM 257 CB PRO A 18 -6.086 -3.349 4.295 1.00 0.00 C ATOM 258 CG PRO A 18 -6.568 -2.582 3.111 1.00 0.00 C ATOM 259 CD PRO A 18 -5.505 -2.740 2.065 1.00 0.00 C ATOM 0 HA PRO A 18 -4.131 -2.588 4.964 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.431 -4.383 4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.463 -2.918 5.223 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.525 -2.967 2.758 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.719 -1.532 3.360 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.668 -3.627 1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.473 -1.886 1.388 1.00 0.00 H new ATOM 267 N ASP A 19 -3.514 -5.339 3.498 1.00 0.00 N ATOM 268 CA ASP A 19 -2.898 -6.653 3.651 1.00 0.00 C ATOM 269 C ASP A 19 -1.376 -6.556 3.535 1.00 0.00 C ATOM 270 O ASP A 19 -0.820 -5.461 3.459 1.00 0.00 O ATOM 271 CB ASP A 19 -3.439 -7.628 2.600 1.00 0.00 C ATOM 272 CG ASP A 19 -3.440 -9.055 3.101 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.405 -9.740 2.960 1.00 0.00 O ATOM 274 OD2 ASP A 19 -4.473 -9.491 3.649 1.00 0.00 O ATOM 0 H ASP A 19 -3.581 -5.017 2.532 1.00 0.00 H new ATOM 0 HA ASP A 19 -3.150 -7.028 4.643 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.453 -7.339 2.325 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.833 -7.561 1.697 1.00 0.00 H new ATOM 279 N LYS A 20 -0.708 -7.705 3.526 1.00 0.00 N ATOM 280 CA LYS A 20 0.743 -7.747 3.406 1.00 0.00 C ATOM 281 C LYS A 20 1.164 -8.714 2.300 1.00 0.00 C ATOM 282 O LYS A 20 2.343 -8.810 1.959 1.00 0.00 O ATOM 283 CB LYS A 20 1.382 -8.148 4.743 1.00 0.00 C ATOM 284 CG LYS A 20 1.384 -9.645 5.006 1.00 0.00 C ATOM 285 CD LYS A 20 2.652 -10.083 5.724 1.00 0.00 C ATOM 286 CE LYS A 20 2.347 -11.008 6.894 1.00 0.00 C ATOM 287 NZ LYS A 20 1.257 -10.474 7.756 1.00 0.00 N ATOM 0 H LYS A 20 -1.151 -8.621 3.601 1.00 0.00 H new ATOM 0 HA LYS A 20 1.094 -6.750 3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.409 -7.785 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.849 -7.649 5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.514 -9.911 5.606 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.296 -10.182 4.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.311 -10.592 5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.188 -9.205 6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.062 -11.990 6.516 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.248 -11.146 7.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.438 -10.735 8.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.224 -9.438 7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.347 -10.875 7.453 1.00 0.00 H new ATOM 301 N LYS A 21 0.196 -9.435 1.744 1.00 0.00 N ATOM 302 CA LYS A 21 0.465 -10.338 0.629 1.00 0.00 C ATOM 303 C LYS A 21 0.217 -9.623 -0.692 1.00 0.00 C ATOM 304 O LYS A 21 0.329 -10.213 -1.769 1.00 0.00 O ATOM 305 CB LYS A 21 -0.418 -11.581 0.725 1.00 0.00 C ATOM 306 CG LYS A 21 0.066 -12.604 1.745 1.00 0.00 C ATOM 307 CD LYS A 21 1.297 -13.350 1.258 1.00 0.00 C ATOM 308 CE LYS A 21 0.982 -14.240 0.068 1.00 0.00 C ATOM 309 NZ LYS A 21 2.205 -14.877 -0.484 1.00 0.00 N ATOM 0 H LYS A 21 -0.778 -9.413 2.045 1.00 0.00 H new ATOM 0 HA LYS A 21 1.509 -10.648 0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.432 -11.276 0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.469 -12.055 -0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.295 -12.100 2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.732 -13.317 1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.071 -12.634 0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.699 -13.957 2.069 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.274 -15.012 0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.497 -13.649 -0.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.949 -15.476 -1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.870 -14.140 -0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.654 -15.461 0.250 1.00 0.00 H new ATOM 323 N CYS A 22 -0.122 -8.350 -0.586 1.00 0.00 N ATOM 324 CA CYS A 22 -0.409 -7.520 -1.740 1.00 0.00 C ATOM 325 C CYS A 22 0.758 -6.583 -2.022 1.00 0.00 C ATOM 326 O CYS A 22 1.597 -6.855 -2.879 1.00 0.00 O ATOM 327 CB CYS A 22 -1.674 -6.712 -1.467 1.00 0.00 C ATOM 328 SG CYS A 22 -2.548 -6.063 -2.926 1.00 0.00 S ATOM 0 H CYS A 22 -0.206 -7.863 0.306 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.558 -8.154 -2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.366 -7.339 -0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.411 -5.872 -0.824 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.823 -6.288 -2.804 1.00 0.00 H new ATOM 333 N GLY A 23 0.804 -5.483 -1.290 1.00 0.00 N ATOM 334 CA GLY A 23 1.824 -4.486 -1.527 1.00 0.00 C ATOM 335 C GLY A 23 1.564 -3.742 -2.816 1.00 0.00 C ATOM 336 O GLY A 23 2.437 -3.636 -3.678 1.00 0.00 O ATOM 0 H GLY A 23 0.153 -5.262 -0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.850 -3.782 -0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.802 -4.964 -1.570 1.00 0.00 H new ATOM 340 N ASN A 24 0.343 -3.255 -2.950 1.00 0.00 N ATOM 341 CA ASN A 24 -0.078 -2.506 -4.126 1.00 0.00 C ATOM 342 C ASN A 24 0.391 -1.049 -4.011 1.00 0.00 C ATOM 343 O ASN A 24 1.021 -0.673 -3.026 1.00 0.00 O ATOM 344 CB ASN A 24 -1.611 -2.608 -4.251 1.00 0.00 C ATOM 345 CG ASN A 24 -2.196 -1.729 -5.336 1.00 0.00 C ATOM 346 OD1 ASN A 24 -2.939 -0.717 -4.927 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -1.970 -1.947 -6.525 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.387 -3.367 -2.247 1.00 0.00 H new ATOM 0 HA ASN A 24 0.372 -2.921 -5.028 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.882 -3.645 -4.451 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.063 -2.339 -3.296 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.390 -2.741 -6.797 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.362 -1.334 -7.239 1.00 0.00 H new ATOM 354 N VAL A 25 0.134 -0.246 -5.030 1.00 0.00 N ATOM 355 CA VAL A 25 0.458 1.169 -4.980 1.00 0.00 C ATOM 356 C VAL A 25 -0.809 2.006 -5.139 1.00 0.00 C ATOM 357 O VAL A 25 -1.232 2.319 -6.253 1.00 0.00 O ATOM 358 CB VAL A 25 1.489 1.562 -6.060 1.00 0.00 C ATOM 359 CG1 VAL A 25 2.903 1.487 -5.498 1.00 0.00 C ATOM 360 CG2 VAL A 25 1.353 0.674 -7.292 1.00 0.00 C ATOM 0 H VAL A 25 -0.298 -0.550 -5.902 1.00 0.00 H new ATOM 0 HA VAL A 25 0.905 1.368 -4.006 1.00 0.00 H new ATOM 0 HB VAL A 25 1.290 2.590 -6.362 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.618 1.767 -6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.996 2.171 -4.654 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.109 0.470 -5.165 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.090 0.971 -8.038 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.520 -0.366 -7.011 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.352 0.781 -7.709 1.00 0.00 H new ATOM 370 N ASN A 26 -1.427 2.341 -4.019 1.00 0.00 N ATOM 371 CA ASN A 26 -2.656 3.122 -4.027 1.00 0.00 C ATOM 372 C ASN A 26 -2.394 4.531 -3.539 1.00 0.00 C ATOM 373 O ASN A 26 -1.489 4.773 -2.739 1.00 0.00 O ATOM 374 CB ASN A 26 -3.754 2.490 -3.154 1.00 0.00 C ATOM 375 CG ASN A 26 -3.250 1.368 -2.268 1.00 0.00 C ATOM 376 OD1 ASN A 26 -2.217 1.492 -1.626 1.00 0.00 O ATOM 377 ND2 ASN A 26 -3.992 0.275 -2.205 1.00 0.00 N ATOM 0 H ASN A 26 -1.098 2.084 -3.088 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.006 3.141 -5.059 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.200 3.263 -2.529 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.544 2.106 -3.799 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.708 -0.500 -1.606 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.848 0.207 -2.755 1.00 0.00 H new ATOM 384 N PHE A 27 -3.208 5.449 -4.018 1.00 0.00 N ATOM 385 CA PHE A 27 -3.110 6.838 -3.653 1.00 0.00 C ATOM 386 C PHE A 27 -3.797 7.078 -2.319 1.00 0.00 C ATOM 387 O PHE A 27 -4.754 6.391 -1.970 1.00 0.00 O ATOM 388 CB PHE A 27 -3.765 7.690 -4.740 1.00 0.00 C ATOM 389 CG PHE A 27 -3.087 9.009 -4.975 1.00 0.00 C ATOM 390 CD1 PHE A 27 -1.769 9.065 -5.406 1.00 0.00 C ATOM 391 CD2 PHE A 27 -3.774 10.190 -4.767 1.00 0.00 C ATOM 392 CE1 PHE A 27 -1.152 10.280 -5.627 1.00 0.00 C ATOM 393 CE2 PHE A 27 -3.162 11.409 -4.988 1.00 0.00 C ATOM 394 CZ PHE A 27 -1.850 11.454 -5.415 1.00 0.00 C ATOM 0 H PHE A 27 -3.960 5.246 -4.676 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.060 7.114 -3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.773 7.126 -5.673 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.805 7.871 -4.468 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.221 8.149 -5.570 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.799 10.160 -4.428 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.127 10.313 -5.965 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.710 12.326 -4.827 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.369 12.406 -5.583 1.00 0.00 H new ATOM 404 N ALA A 28 -3.269 8.028 -1.579 1.00 0.00 N ATOM 405 CA ALA A 28 -3.876 8.526 -0.342 1.00 0.00 C ATOM 406 C ALA A 28 -5.378 8.724 -0.488 1.00 0.00 C ATOM 407 O ALA A 28 -6.158 8.386 0.401 1.00 0.00 O ATOM 408 CB ALA A 28 -3.253 9.858 0.028 1.00 0.00 C ATOM 0 H ALA A 28 -2.391 8.491 -1.815 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.696 7.781 0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.705 10.228 0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.181 9.729 0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.425 10.575 -0.774 1.00 0.00 H new ATOM 414 N ARG A 29 -5.763 9.281 -1.624 1.00 0.00 N ATOM 415 CA ARG A 29 -7.148 9.612 -1.906 1.00 0.00 C ATOM 416 C ARG A 29 -7.958 8.377 -2.313 1.00 0.00 C ATOM 417 O ARG A 29 -9.135 8.476 -2.650 1.00 0.00 O ATOM 418 CB ARG A 29 -7.185 10.657 -3.011 1.00 0.00 C ATOM 419 CG ARG A 29 -6.361 11.893 -2.701 1.00 0.00 C ATOM 420 CD ARG A 29 -7.168 12.929 -1.943 1.00 0.00 C ATOM 421 NE ARG A 29 -6.647 13.156 -0.595 1.00 0.00 N ATOM 422 CZ ARG A 29 -5.492 13.768 -0.324 1.00 0.00 C ATOM 423 NH1 ARG A 29 -4.722 14.235 -1.302 1.00 0.00 N ATOM 424 NH2 ARG A 29 -5.106 13.916 0.938 1.00 0.00 N ATOM 0 H ARG A 29 -5.120 9.517 -2.380 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.604 10.007 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.821 10.210 -3.936 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.219 10.954 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.488 11.610 -2.113 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.992 12.327 -3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.162 13.868 -2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.206 12.603 -1.880 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.205 12.824 0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.011 14.128 -2.274 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.842 14.701 -1.080 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.691 13.563 1.695 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.224 14.383 1.150 1.00 0.00 H new ATOM 438 N ARG A 30 -7.314 7.223 -2.290 1.00 0.00 N ATOM 439 CA ARG A 30 -7.981 5.961 -2.565 1.00 0.00 C ATOM 440 C ARG A 30 -8.356 5.297 -1.249 1.00 0.00 C ATOM 441 O ARG A 30 -7.484 4.990 -0.438 1.00 0.00 O ATOM 442 CB ARG A 30 -7.069 5.039 -3.378 1.00 0.00 C ATOM 443 CG ARG A 30 -6.959 5.423 -4.845 1.00 0.00 C ATOM 444 CD ARG A 30 -8.277 5.227 -5.576 1.00 0.00 C ATOM 445 NE ARG A 30 -8.238 4.086 -6.495 1.00 0.00 N ATOM 446 CZ ARG A 30 -9.293 3.645 -7.180 1.00 0.00 C ATOM 447 NH1 ARG A 30 -10.476 4.227 -7.040 1.00 0.00 N ATOM 448 NH2 ARG A 30 -9.167 2.616 -8.006 1.00 0.00 N ATOM 0 H ARG A 30 -6.320 7.134 -2.081 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.882 6.151 -3.148 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.073 5.045 -2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.443 4.018 -3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.649 6.465 -4.927 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.185 4.822 -5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.075 5.078 -4.849 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.519 6.132 -6.134 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.350 3.600 -6.618 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.583 5.018 -6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.279 3.884 -7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.261 2.160 -8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.976 2.280 -8.529 1.00 0.00 H new ATOM 462 N THR A 31 -9.646 5.095 -1.028 1.00 0.00 N ATOM 463 CA THR A 31 -10.124 4.525 0.222 1.00 0.00 C ATOM 464 C THR A 31 -10.041 3.002 0.213 1.00 0.00 C ATOM 465 O THR A 31 -10.307 2.351 1.222 1.00 0.00 O ATOM 466 CB THR A 31 -11.577 4.947 0.495 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.151 5.519 -0.689 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.643 5.950 1.636 1.00 0.00 C ATOM 0 H THR A 31 -10.381 5.318 -1.699 1.00 0.00 H new ATOM 0 HA THR A 31 -9.478 4.907 1.013 1.00 0.00 H new ATOM 0 HB THR A 31 -12.144 4.061 0.780 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.077 5.784 -0.508 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.681 6.234 1.811 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.232 5.500 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.063 6.836 1.376 1.00 0.00 H new ATOM 476 N SER A 32 -9.675 2.442 -0.928 1.00 0.00 N ATOM 477 CA SER A 32 -9.596 0.998 -1.082 1.00 0.00 C ATOM 478 C SER A 32 -8.381 0.617 -1.917 1.00 0.00 C ATOM 479 O SER A 32 -7.829 1.456 -2.636 1.00 0.00 O ATOM 480 CB SER A 32 -10.876 0.475 -1.742 1.00 0.00 C ATOM 481 OG SER A 32 -11.916 1.437 -1.670 1.00 0.00 O ATOM 0 H SER A 32 -9.427 2.968 -1.766 1.00 0.00 H new ATOM 0 HA SER A 32 -9.492 0.545 -0.096 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.677 0.228 -2.785 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.193 -0.445 -1.251 1.00 0.00 H new ATOM 0 HG SER A 32 -12.722 1.081 -2.099 1.00 0.00 H new ATOM 487 N CYS A 33 -7.951 -0.635 -1.800 1.00 0.00 N ATOM 488 CA CYS A 33 -6.866 -1.143 -2.617 1.00 0.00 C ATOM 489 C CYS A 33 -7.246 -1.065 -4.091 1.00 0.00 C ATOM 490 O CYS A 33 -8.401 -1.275 -4.459 1.00 0.00 O ATOM 491 CB CYS A 33 -6.536 -2.593 -2.236 1.00 0.00 C ATOM 492 SG CYS A 33 -5.159 -3.332 -3.184 1.00 0.00 S ATOM 0 H CYS A 33 -8.341 -1.313 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.982 -0.530 -2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.290 -2.629 -1.175 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.427 -3.204 -2.378 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.079 -4.601 -2.915 1.00 0.00 H new ATOM 497 N ASP A 34 -6.269 -0.775 -4.930 1.00 0.00 N ATOM 498 CA ASP A 34 -6.505 -0.698 -6.362 1.00 0.00 C ATOM 499 C ASP A 34 -6.406 -2.093 -6.964 1.00 0.00 C ATOM 500 O ASP A 34 -6.725 -2.309 -8.132 1.00 0.00 O ATOM 501 CB ASP A 34 -5.496 0.246 -7.021 1.00 0.00 C ATOM 502 CG ASP A 34 -6.149 1.481 -7.611 1.00 0.00 C ATOM 503 OD1 ASP A 34 -6.858 1.356 -8.631 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.955 2.587 -7.060 1.00 0.00 O ATOM 0 H ASP A 34 -5.307 -0.589 -4.647 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.504 -0.301 -6.542 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.753 0.550 -6.283 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.964 -0.289 -7.807 1.00 0.00 H new ATOM 509 N ARG A 35 -5.966 -3.040 -6.143 1.00 0.00 N ATOM 510 CA ARG A 35 -5.839 -4.427 -6.557 1.00 0.00 C ATOM 511 C ARG A 35 -6.936 -5.265 -5.924 1.00 0.00 C ATOM 512 O ARG A 35 -7.670 -5.974 -6.614 1.00 0.00 O ATOM 513 CB ARG A 35 -4.473 -4.975 -6.148 1.00 0.00 C ATOM 514 CG ARG A 35 -3.421 -4.854 -7.230 1.00 0.00 C ATOM 515 CD ARG A 35 -2.650 -6.150 -7.388 1.00 0.00 C ATOM 516 NE ARG A 35 -2.011 -6.567 -6.141 1.00 0.00 N ATOM 517 CZ ARG A 35 -0.859 -7.224 -6.084 1.00 0.00 C ATOM 518 NH1 ARG A 35 -0.194 -7.503 -7.197 1.00 0.00 N ATOM 519 NH2 ARG A 35 -0.369 -7.587 -4.913 1.00 0.00 N ATOM 0 H ARG A 35 -5.689 -2.866 -5.177 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.934 -4.476 -7.642 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.130 -4.446 -5.259 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.580 -6.024 -5.873 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.896 -4.592 -8.176 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.733 -4.045 -6.984 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.326 -6.934 -7.728 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.891 -6.027 -8.160 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.478 -6.340 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.567 -7.213 -8.101 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.691 -8.008 -7.149 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.875 -7.362 -4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.516 -8.092 -4.865 1.00 0.00 H new ATOM 533 N CYS A 36 -7.051 -5.170 -4.607 1.00 0.00 N ATOM 534 CA CYS A 36 -8.048 -5.935 -3.875 1.00 0.00 C ATOM 535 C CYS A 36 -9.430 -5.306 -3.983 1.00 0.00 C ATOM 536 O CYS A 36 -10.437 -6.005 -4.105 1.00 0.00 O ATOM 537 CB CYS A 36 -7.651 -6.036 -2.412 1.00 0.00 C ATOM 538 SG CYS A 36 -6.047 -6.839 -2.138 1.00 0.00 S ATOM 0 H CYS A 36 -6.466 -4.571 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.092 -6.930 -4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.622 -5.034 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -8.420 -6.591 -1.875 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.358 -6.150 -1.277 1.00 0.00 H new ATOM 543 N GLY A 37 -9.470 -3.987 -3.933 1.00 0.00 N ATOM 544 CA GLY A 37 -10.738 -3.287 -3.926 1.00 0.00 C ATOM 545 C GLY A 37 -11.356 -3.271 -2.546 1.00 0.00 C ATOM 546 O GLY A 37 -12.515 -2.885 -2.375 1.00 0.00 O ATOM 0 H GLY A 37 -8.647 -3.385 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.592 -2.264 -4.272 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.422 -3.765 -4.627 1.00 0.00 H new ATOM 550 N ARG A 38 -10.576 -3.694 -1.560 1.00 0.00 N ATOM 551 CA ARG A 38 -11.020 -3.699 -0.175 1.00 0.00 C ATOM 552 C ARG A 38 -10.691 -2.364 0.470 1.00 0.00 C ATOM 553 O ARG A 38 -9.650 -1.769 0.183 1.00 0.00 O ATOM 554 CB ARG A 38 -10.355 -4.840 0.603 1.00 0.00 C ATOM 555 CG ARG A 38 -11.294 -5.991 0.922 1.00 0.00 C ATOM 556 CD ARG A 38 -12.156 -5.685 2.136 1.00 0.00 C ATOM 557 NE ARG A 38 -13.040 -6.798 2.472 1.00 0.00 N ATOM 558 CZ ARG A 38 -14.229 -6.656 3.062 1.00 0.00 C ATOM 559 NH1 ARG A 38 -14.699 -5.443 3.344 1.00 0.00 N ATOM 560 NH2 ARG A 38 -14.959 -7.727 3.350 1.00 0.00 N ATOM 0 H ARG A 38 -9.626 -4.040 -1.697 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.099 -3.855 -0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -9.513 -5.220 0.025 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.950 -4.445 1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.933 -6.190 0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.714 -6.896 1.105 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.515 -5.460 2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.753 -4.794 1.942 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.730 -7.742 2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.150 -4.616 3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.608 -5.340 3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -14.611 -8.658 3.120 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.868 -7.619 3.801 1.00 0.00 H new ATOM 574 N GLU A 39 -11.578 -1.894 1.333 1.00 0.00 N ATOM 575 CA GLU A 39 -11.426 -0.591 1.955 1.00 0.00 C ATOM 576 C GLU A 39 -10.283 -0.587 2.965 1.00 0.00 C ATOM 577 O GLU A 39 -9.897 -1.633 3.489 1.00 0.00 O ATOM 578 CB GLU A 39 -12.729 -0.187 2.646 1.00 0.00 C ATOM 579 CG GLU A 39 -13.082 -1.060 3.840 1.00 0.00 C ATOM 580 CD GLU A 39 -14.052 -2.169 3.493 1.00 0.00 C ATOM 581 OE1 GLU A 39 -13.754 -2.970 2.582 1.00 0.00 O ATOM 582 OE2 GLU A 39 -15.124 -2.248 4.132 1.00 0.00 O ATOM 0 H GLU A 39 -12.416 -2.401 1.619 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.189 0.129 1.172 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.650 0.849 2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -13.543 -0.230 1.922 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -12.170 -1.496 4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.515 -0.438 4.623 1.00 0.00 H new ATOM 589 N LYS A 40 -9.741 0.597 3.219 1.00 0.00 N ATOM 590 CA LYS A 40 -8.741 0.779 4.257 1.00 0.00 C ATOM 591 C LYS A 40 -9.334 0.412 5.612 1.00 0.00 C ATOM 592 O LYS A 40 -10.216 1.109 6.125 1.00 0.00 O ATOM 593 CB LYS A 40 -8.256 2.232 4.270 1.00 0.00 C ATOM 594 CG LYS A 40 -6.785 2.393 4.619 1.00 0.00 C ATOM 595 CD LYS A 40 -6.164 3.557 3.864 1.00 0.00 C ATOM 596 CE LYS A 40 -5.328 4.445 4.775 1.00 0.00 C ATOM 597 NZ LYS A 40 -5.342 5.866 4.335 1.00 0.00 N ATOM 0 H LYS A 40 -9.981 1.450 2.715 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.891 0.128 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.436 2.672 3.289 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.852 2.796 4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.679 2.554 5.692 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.249 1.474 4.380 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.539 3.174 3.057 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.952 4.151 3.402 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.708 4.378 5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.301 4.081 4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.761 6.436 4.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.956 5.935 3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.319 6.222 4.343 1.00 0.00 H new ATOM 611 N THR A 41 -8.870 -0.692 6.173 1.00 0.00 N ATOM 612 CA THR A 41 -9.385 -1.173 7.444 1.00 0.00 C ATOM 613 C THR A 41 -9.004 -0.227 8.579 1.00 0.00 C ATOM 614 O THR A 41 -9.708 -0.127 9.584 1.00 0.00 O ATOM 615 CB THR A 41 -8.869 -2.591 7.746 1.00 0.00 C ATOM 616 OG1 THR A 41 -7.628 -2.819 7.062 1.00 0.00 O ATOM 617 CG2 THR A 41 -9.883 -3.634 7.305 1.00 0.00 C ATOM 0 H THR A 41 -8.136 -1.273 5.767 1.00 0.00 H new ATOM 0 HA THR A 41 -10.472 -1.207 7.368 1.00 0.00 H new ATOM 0 HB THR A 41 -8.715 -2.676 8.822 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.612 -3.733 6.709 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.500 -4.630 7.527 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.821 -3.478 7.839 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.056 -3.542 6.233 1.00 0.00 H new