USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 352 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 40 GLN : amide:sc= 0.156 K(o=0.39,f=-0.92) USER MOD Set 1.2: A 43 ASN : amide:sc= 0.23 K(o=0.39,f=-0.92!) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.11 K(o=-23,f=-23!) USER MOD Set 2.2: A 26 GLN : amide:sc= -14! C(o=-23!,f=-13!) USER MOD Set 2.3: A 55 GLN : amide:sc= -7.53! C(o=-23!,f=-19!) USER MOD Set 3.1: A 21 ASN : amide:sc= -4.52! K(o=-7.8!,f=-3.3) USER MOD Set 3.2: A 52 ASN : amide:sc= -3.26 K(o=-7.8,f=-12!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.61 USER MOD Single : A 18 ASN : amide:sc= -2.31 X(o=-2.3,f=-1.9) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 73:sc= 0.953 USER MOD Single : A 39 SER OG : rot -45:sc= 1.29 USER MOD Single : A 41 SER OG : rot 180:sc= -0.208 USER MOD Single : A 49 LYS NZ :NH3+ 155:sc= -5.08! (180deg=-6.99!) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= -1.21 (180deg=-1.4) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.593 -2.831 2.254 1.00 0.00 N ATOM 165 CA TRP A 11 7.707 -2.448 0.874 1.00 0.00 C ATOM 166 C TRP A 11 6.506 -1.646 0.383 1.00 0.00 C ATOM 167 O TRP A 11 6.653 -0.552 -0.134 1.00 0.00 O ATOM 168 CB TRP A 11 7.802 -3.729 0.044 1.00 0.00 C ATOM 169 CG TRP A 11 8.297 -3.390 -1.303 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.589 -3.252 -1.599 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.547 -3.137 -2.522 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.702 -2.903 -2.935 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.465 -2.833 -3.549 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.175 -3.140 -2.831 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.040 -2.541 -4.844 1.00 0.00 C ATOM 176 CZ3 TRP A 11 5.742 -2.849 -4.134 1.00 0.00 C ATOM 177 CH2 TRP A 11 6.674 -2.550 -5.139 1.00 0.00 C ATOM 0 HA TRP A 11 8.588 -1.815 0.769 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.474 -4.440 0.524 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.825 -4.208 -0.023 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.411 -3.389 -0.912 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.588 -2.720 -3.407 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.451 -3.367 -2.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.761 -2.309 -5.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.687 -2.855 -4.364 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.336 -2.327 -6.140 1.00 0.00 H new ATOM 188 N ALA A 12 5.316 -2.195 0.527 1.00 0.00 N ATOM 189 CA ALA A 12 4.131 -1.495 0.057 1.00 0.00 C ATOM 190 C ALA A 12 3.753 -0.291 0.905 1.00 0.00 C ATOM 191 O ALA A 12 3.185 0.667 0.399 1.00 0.00 O ATOM 192 CB ALA A 12 2.957 -2.437 -0.038 1.00 0.00 C ATOM 0 H ALA A 12 5.142 -3.104 0.956 1.00 0.00 H new ATOM 0 HA ALA A 12 4.388 -1.115 -0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.081 -1.893 -0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.191 -3.241 -0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.749 -2.860 0.945 1.00 0.00 H new ATOM 198 N THR A 13 4.012 -0.358 2.203 1.00 0.00 N ATOM 199 CA THR A 13 3.601 0.731 3.084 1.00 0.00 C ATOM 200 C THR A 13 4.225 2.038 2.665 1.00 0.00 C ATOM 201 O THR A 13 3.514 3.027 2.530 1.00 0.00 O ATOM 202 CB THR A 13 3.939 0.431 4.552 1.00 0.00 C ATOM 203 OG1 THR A 13 3.211 -0.712 4.971 1.00 0.00 O ATOM 204 CG2 THR A 13 3.552 1.628 5.436 1.00 0.00 C ATOM 0 H THR A 13 4.492 -1.132 2.663 1.00 0.00 H new ATOM 0 HA THR A 13 2.518 0.819 2.996 1.00 0.00 H new ATOM 0 HB THR A 13 5.010 0.248 4.645 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.423 -0.910 5.907 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.795 1.407 6.475 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.104 2.511 5.114 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.482 1.816 5.346 1.00 0.00 H new ATOM 212 N TRP A 14 5.529 2.036 2.426 1.00 0.00 N ATOM 213 CA TRP A 14 6.200 3.248 1.992 1.00 0.00 C ATOM 214 C TRP A 14 5.761 3.597 0.545 1.00 0.00 C ATOM 215 O TRP A 14 5.561 4.771 0.232 1.00 0.00 O ATOM 216 CB TRP A 14 7.736 3.087 2.134 1.00 0.00 C ATOM 217 CG TRP A 14 8.367 3.282 0.805 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.568 4.467 0.192 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.800 2.266 -0.105 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.064 4.226 -1.071 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.228 2.877 -1.293 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.851 0.878 -0.010 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.677 2.126 -2.360 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.308 0.118 -1.080 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.713 0.740 -2.254 1.00 0.00 C ATOM 0 H TRP A 14 6.134 1.221 2.524 1.00 0.00 H new ATOM 0 HA TRP A 14 5.912 4.085 2.628 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.126 3.814 2.846 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.976 2.098 2.523 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.373 5.440 0.619 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.281 4.953 -1.753 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.534 0.390 0.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.998 2.611 -3.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.348 -0.958 -0.999 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.057 0.145 -3.087 1.00 0.00 H new ATOM 236 N GLU A 15 5.621 2.574 -0.333 1.00 0.00 N ATOM 237 CA GLU A 15 5.224 2.811 -1.729 1.00 0.00 C ATOM 238 C GLU A 15 3.886 3.534 -1.816 1.00 0.00 C ATOM 239 O GLU A 15 3.733 4.517 -2.543 1.00 0.00 O ATOM 240 CB GLU A 15 5.040 1.453 -2.409 1.00 0.00 C ATOM 241 CG GLU A 15 6.376 0.761 -2.635 1.00 0.00 C ATOM 242 CD GLU A 15 7.041 1.240 -3.932 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.073 2.438 -4.166 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.518 0.397 -4.671 1.00 0.00 O ATOM 0 H GLU A 15 5.776 1.594 -0.098 1.00 0.00 H new ATOM 0 HA GLU A 15 5.995 3.419 -2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.400 0.820 -1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.532 1.588 -3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.037 0.958 -1.791 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.226 -0.318 -2.678 1.00 0.00 H new ATOM 251 N ILE A 16 2.940 3.031 -1.059 1.00 0.00 N ATOM 252 CA ILE A 16 1.598 3.587 -0.996 1.00 0.00 C ATOM 253 C ILE A 16 1.659 4.952 -0.344 1.00 0.00 C ATOM 254 O ILE A 16 1.062 5.913 -0.817 1.00 0.00 O ATOM 255 CB ILE A 16 0.770 2.577 -0.204 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.793 1.284 -1.030 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.683 3.049 0.038 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.085 0.181 -0.271 1.00 0.00 C ATOM 0 H ILE A 16 3.076 2.216 -0.461 1.00 0.00 H new ATOM 0 HA ILE A 16 1.143 3.740 -1.975 1.00 0.00 H new ATOM 0 HB ILE A 16 1.193 2.440 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.307 1.447 -1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.822 0.992 -1.238 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.222 2.290 0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.673 3.983 0.599 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.179 3.206 -0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.103 -0.736 -0.860 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.590 0.011 0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.949 0.473 -0.085 1.00 0.00 H new ATOM 270 N PHE A 17 2.430 5.024 0.719 1.00 0.00 N ATOM 271 CA PHE A 17 2.628 6.280 1.438 1.00 0.00 C ATOM 272 C PHE A 17 3.319 7.332 0.562 1.00 0.00 C ATOM 273 O PHE A 17 3.257 8.527 0.861 1.00 0.00 O ATOM 274 CB PHE A 17 3.494 6.034 2.676 1.00 0.00 C ATOM 275 CG PHE A 17 2.665 6.001 3.946 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.594 6.895 4.140 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.982 5.069 4.941 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.853 6.842 5.327 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.244 5.023 6.125 1.00 0.00 C ATOM 280 CZ PHE A 17 1.179 5.909 6.320 1.00 0.00 C ATOM 0 H PHE A 17 2.935 4.229 1.112 1.00 0.00 H new ATOM 0 HA PHE A 17 1.644 6.654 1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.027 5.090 2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.248 6.818 2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.346 7.618 3.377 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.802 4.382 4.792 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.028 7.522 5.477 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.495 4.304 6.890 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.608 5.874 7.236 1.00 0.00 H new ATOM 290 N ASN A 18 3.980 6.884 -0.507 1.00 0.00 N ATOM 291 CA ASN A 18 4.688 7.794 -1.409 1.00 0.00 C ATOM 292 C ASN A 18 3.745 8.350 -2.465 1.00 0.00 C ATOM 293 O ASN A 18 4.184 8.870 -3.495 1.00 0.00 O ATOM 294 CB ASN A 18 5.870 7.070 -2.074 1.00 0.00 C ATOM 295 CG ASN A 18 7.085 7.070 -1.149 1.00 0.00 C ATOM 296 OD1 ASN A 18 6.953 7.251 0.064 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.272 6.885 -1.654 1.00 0.00 N ATOM 0 H ASN A 18 4.040 5.900 -0.769 1.00 0.00 H new ATOM 0 HA ASN A 18 5.072 8.629 -0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.588 6.045 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.122 7.560 -3.015 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.091 6.890 -1.046 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.382 6.735 -2.657 1.00 0.00 H new ATOM 304 N LEU A 19 2.446 8.250 -2.197 1.00 0.00 N ATOM 305 CA LEU A 19 1.452 8.754 -3.119 1.00 0.00 C ATOM 306 C LEU A 19 1.142 10.196 -2.788 1.00 0.00 C ATOM 307 O LEU A 19 0.833 10.517 -1.638 1.00 0.00 O ATOM 308 CB LEU A 19 0.190 7.902 -3.055 1.00 0.00 C ATOM 309 CG LEU A 19 0.427 6.563 -3.769 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.896 5.874 -4.061 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.142 6.782 -5.091 1.00 0.00 C ATOM 0 H LEU A 19 2.066 7.825 -1.351 1.00 0.00 H new ATOM 0 HA LEU A 19 1.843 8.701 -4.135 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.088 7.726 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.641 8.431 -3.522 1.00 0.00 H new ATOM 0 HG LEU A 19 1.037 5.944 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.709 4.927 -4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.423 5.688 -3.125 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.506 6.513 -4.700 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.301 5.822 -5.582 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.534 7.421 -5.732 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.104 7.260 -4.909 1.00 0.00 H new ATOM 323 N PRO A 20 1.267 11.080 -3.749 1.00 0.00 N ATOM 324 CA PRO A 20 1.049 12.516 -3.507 1.00 0.00 C ATOM 325 C PRO A 20 -0.404 12.936 -3.258 1.00 0.00 C ATOM 326 O PRO A 20 -0.652 14.134 -3.102 1.00 0.00 O ATOM 327 CB PRO A 20 1.603 13.226 -4.756 1.00 0.00 C ATOM 328 CG PRO A 20 2.120 12.167 -5.676 1.00 0.00 C ATOM 329 CD PRO A 20 1.630 10.819 -5.154 1.00 0.00 C ATOM 0 HA PRO A 20 1.551 12.790 -2.579 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.823 13.811 -5.243 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.398 13.920 -4.483 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.764 12.336 -6.692 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.209 12.190 -5.712 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.774 10.459 -5.725 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.406 10.058 -5.229 1.00 0.00 H new ATOM 337 N ASN A 21 -1.373 12.000 -3.239 1.00 0.00 N ATOM 338 CA ASN A 21 -2.757 12.407 -3.029 1.00 0.00 C ATOM 339 C ASN A 21 -3.414 11.632 -1.893 1.00 0.00 C ATOM 340 O ASN A 21 -4.517 11.979 -1.480 1.00 0.00 O ATOM 341 CB ASN A 21 -3.546 12.214 -4.328 1.00 0.00 C ATOM 342 CG ASN A 21 -2.867 12.953 -5.482 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.487 14.114 -5.344 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.694 12.342 -6.620 1.00 0.00 N ATOM 0 H ASN A 21 -1.224 10.998 -3.362 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.761 13.459 -2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.619 11.152 -4.562 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.564 12.583 -4.201 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.243 12.827 -7.396 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.009 11.379 -6.735 1.00 0.00 H new ATOM 351 N LEU A 22 -2.739 10.601 -1.375 1.00 0.00 N ATOM 352 CA LEU A 22 -3.297 9.819 -0.281 1.00 0.00 C ATOM 353 C LEU A 22 -3.344 10.591 1.020 1.00 0.00 C ATOM 354 O LEU A 22 -2.627 11.573 1.222 1.00 0.00 O ATOM 355 CB LEU A 22 -2.451 8.586 0.005 1.00 0.00 C ATOM 356 CG LEU A 22 -2.509 7.561 -1.125 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.752 6.299 -0.686 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.958 7.189 -1.412 1.00 0.00 C ATOM 0 H LEU A 22 -1.819 10.296 -1.694 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.303 9.556 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.416 8.889 0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.793 8.122 0.930 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.058 7.984 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.786 5.558 -1.485 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.714 6.554 -0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.218 5.888 0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.993 6.457 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.408 6.762 -0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.511 8.081 -1.707 1.00 0.00 H new ATOM 370 N ASN A 23 -4.158 10.059 1.919 1.00 0.00 N ATOM 371 CA ASN A 23 -4.298 10.581 3.261 1.00 0.00 C ATOM 372 C ASN A 23 -4.065 9.415 4.219 1.00 0.00 C ATOM 373 O ASN A 23 -4.193 8.252 3.823 1.00 0.00 O ATOM 374 CB ASN A 23 -5.691 11.192 3.457 1.00 0.00 C ATOM 375 CG ASN A 23 -6.765 10.221 2.983 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.896 9.137 3.532 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.537 10.546 1.985 1.00 0.00 N ATOM 0 H ASN A 23 -4.744 9.245 1.731 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.577 11.376 3.450 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.846 11.431 4.509 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.767 12.128 2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.252 9.895 1.661 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.426 11.451 1.528 1.00 0.00 H new ATOM 384 N GLY A 24 -3.702 9.721 5.458 1.00 0.00 N ATOM 385 CA GLY A 24 -3.431 8.690 6.458 1.00 0.00 C ATOM 386 C GLY A 24 -4.524 7.622 6.502 1.00 0.00 C ATOM 387 O GLY A 24 -4.259 6.486 6.873 1.00 0.00 O ATOM 0 H GLY A 24 -3.588 10.676 5.797 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.473 8.218 6.239 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.340 9.154 7.440 1.00 0.00 H new ATOM 391 N VAL A 25 -5.750 7.985 6.124 1.00 0.00 N ATOM 392 CA VAL A 25 -6.857 7.028 6.140 1.00 0.00 C ATOM 393 C VAL A 25 -6.733 6.017 4.999 1.00 0.00 C ATOM 394 O VAL A 25 -6.861 4.811 5.218 1.00 0.00 O ATOM 395 CB VAL A 25 -8.197 7.771 6.038 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.354 6.763 6.091 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.322 8.753 7.210 1.00 0.00 C ATOM 0 H VAL A 25 -6.000 8.922 5.807 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.817 6.482 7.083 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.238 8.316 5.095 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.303 7.294 6.018 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.265 6.063 5.260 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.316 6.215 7.032 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.272 9.283 7.141 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.280 8.204 8.151 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.503 9.471 7.172 1.00 0.00 H new ATOM 407 N GLN A 26 -6.499 6.516 3.781 1.00 0.00 N ATOM 408 CA GLN A 26 -6.381 5.660 2.610 1.00 0.00 C ATOM 409 C GLN A 26 -5.121 4.824 2.641 1.00 0.00 C ATOM 410 O GLN A 26 -5.171 3.627 2.359 1.00 0.00 O ATOM 411 CB GLN A 26 -6.416 6.525 1.356 1.00 0.00 C ATOM 412 CG GLN A 26 -7.817 7.131 1.225 1.00 0.00 C ATOM 413 CD GLN A 26 -7.944 7.972 -0.042 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.925 8.696 -0.208 1.00 0.00 O ATOM 415 NE2 GLN A 26 -7.023 7.910 -0.958 1.00 0.00 N ATOM 0 H GLN A 26 -6.388 7.511 3.587 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.221 4.965 2.607 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.666 7.314 1.418 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.178 5.927 0.476 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.560 6.334 1.210 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.031 7.749 2.097 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.209 7.311 -0.823 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.115 8.461 -1.812 1.00 0.00 H new ATOM 424 N VAL A 27 -3.996 5.443 2.986 1.00 0.00 N ATOM 425 CA VAL A 27 -2.745 4.703 3.034 1.00 0.00 C ATOM 426 C VAL A 27 -2.857 3.566 4.028 1.00 0.00 C ATOM 427 O VAL A 27 -2.603 2.421 3.688 1.00 0.00 O ATOM 428 CB VAL A 27 -1.595 5.619 3.459 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.294 4.808 3.433 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.495 6.803 2.496 1.00 0.00 C ATOM 0 H VAL A 27 -3.926 6.431 3.231 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.543 4.309 2.038 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.772 6.003 4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.538 5.445 3.733 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.375 3.968 4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.119 4.434 2.424 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.675 7.453 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.310 6.436 1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.429 7.365 2.512 1.00 0.00 H new ATOM 440 N LYS A 28 -3.286 3.904 5.239 1.00 0.00 N ATOM 441 CA LYS A 28 -3.472 2.927 6.306 1.00 0.00 C ATOM 442 C LYS A 28 -4.395 1.830 5.844 1.00 0.00 C ATOM 443 O LYS A 28 -4.200 0.683 6.197 1.00 0.00 O ATOM 444 CB LYS A 28 -4.015 3.586 7.579 1.00 0.00 C ATOM 445 CG LYS A 28 -2.927 4.471 8.216 1.00 0.00 C ATOM 446 CD LYS A 28 -1.819 3.596 8.827 1.00 0.00 C ATOM 447 CE LYS A 28 -0.830 4.474 9.606 1.00 0.00 C ATOM 448 NZ LYS A 28 0.547 3.921 9.456 1.00 0.00 N ATOM 0 H LYS A 28 -3.514 4.861 5.509 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.500 2.497 6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.892 4.187 7.342 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.335 2.821 8.287 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.502 5.135 7.464 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.368 5.103 8.987 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.257 2.850 9.490 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.295 3.054 8.039 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.865 5.498 9.235 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.108 4.507 10.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.219 4.515 9.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.574 2.951 9.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.809 3.911 8.450 1.00 0.00 H new ATOM 462 N ALA A 29 -5.377 2.184 5.026 1.00 0.00 N ATOM 463 CA ALA A 29 -6.294 1.197 4.494 1.00 0.00 C ATOM 464 C ALA A 29 -5.511 0.201 3.653 1.00 0.00 C ATOM 465 O ALA A 29 -5.724 -1.009 3.741 1.00 0.00 O ATOM 466 CB ALA A 29 -7.349 1.880 3.633 1.00 0.00 C ATOM 0 H ALA A 29 -5.555 3.141 4.721 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.791 0.679 5.314 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.035 1.132 3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.904 2.597 4.238 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.864 2.401 2.808 1.00 0.00 H new ATOM 472 N PHE A 30 -4.576 0.724 2.855 1.00 0.00 N ATOM 473 CA PHE A 30 -3.745 -0.105 2.040 1.00 0.00 C ATOM 474 C PHE A 30 -2.728 -0.800 2.926 1.00 0.00 C ATOM 475 O PHE A 30 -2.436 -1.980 2.735 1.00 0.00 O ATOM 476 CB PHE A 30 -3.108 0.742 0.947 1.00 0.00 C ATOM 477 CG PHE A 30 -4.215 1.390 0.140 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.255 0.599 -0.370 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.228 2.774 -0.076 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.291 1.186 -1.085 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.264 3.355 -0.797 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.295 2.560 -1.300 1.00 0.00 C ATOM 0 H PHE A 30 -4.391 1.723 2.770 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.325 -0.881 1.541 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.462 1.503 1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.482 0.124 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.250 -0.469 -0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.433 3.389 0.318 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.093 0.576 -1.474 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.271 4.421 -0.968 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.100 3.014 -1.859 1.00 0.00 H new ATOM 492 N ILE A 31 -2.240 -0.073 3.942 1.00 0.00 N ATOM 493 CA ILE A 31 -1.308 -0.650 4.899 1.00 0.00 C ATOM 494 C ILE A 31 -2.042 -1.779 5.638 1.00 0.00 C ATOM 495 O ILE A 31 -1.447 -2.797 5.995 1.00 0.00 O ATOM 496 CB ILE A 31 -0.791 0.388 5.937 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.285 1.720 5.300 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.371 -0.234 6.716 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.289 1.524 3.902 1.00 0.00 C ATOM 0 H ILE A 31 -2.477 0.904 4.114 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.436 -1.014 4.355 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.638 0.636 6.576 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.110 2.431 5.253 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.478 2.158 5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.744 0.483 7.448 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.026 -1.131 7.230 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.172 -0.497 6.026 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.625 2.484 3.509 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.133 0.835 3.948 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.479 1.113 3.248 1.00 0.00 H new ATOM 511 N ASP A 32 -3.354 -1.580 5.851 1.00 0.00 N ATOM 512 CA ASP A 32 -4.185 -2.575 6.530 1.00 0.00 C ATOM 513 C ASP A 32 -4.332 -3.812 5.655 1.00 0.00 C ATOM 514 O ASP A 32 -4.215 -4.942 6.133 1.00 0.00 O ATOM 515 CB ASP A 32 -5.577 -1.990 6.854 1.00 0.00 C ATOM 516 CG ASP A 32 -5.494 -0.910 7.944 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.541 -0.917 8.711 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.389 -0.083 7.990 1.00 0.00 O ATOM 0 H ASP A 32 -3.856 -0.740 5.562 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.700 -2.853 7.466 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.013 -1.564 5.950 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.241 -2.789 7.182 1.00 0.00 H new ATOM 523 N SER A 33 -4.564 -3.575 4.364 1.00 0.00 N ATOM 524 CA SER A 33 -4.704 -4.659 3.398 1.00 0.00 C ATOM 525 C SER A 33 -3.406 -5.459 3.325 1.00 0.00 C ATOM 526 O SER A 33 -3.420 -6.665 3.082 1.00 0.00 O ATOM 527 CB SER A 33 -5.045 -4.088 2.022 1.00 0.00 C ATOM 528 OG SER A 33 -6.190 -3.253 2.127 1.00 0.00 O ATOM 0 H SER A 33 -4.659 -2.641 3.965 1.00 0.00 H new ATOM 0 HA SER A 33 -5.510 -5.320 3.717 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.201 -3.519 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.235 -4.898 1.317 1.00 0.00 H new ATOM 0 HG SER A 33 -5.945 -2.417 2.577 1.00 0.00 H new ATOM 534 N LEU A 34 -2.286 -4.764 3.546 1.00 0.00 N ATOM 535 CA LEU A 34 -0.966 -5.390 3.517 1.00 0.00 C ATOM 536 C LEU A 34 -0.894 -6.523 4.540 1.00 0.00 C ATOM 537 O LEU A 34 -0.420 -7.620 4.247 1.00 0.00 O ATOM 538 CB LEU A 34 0.105 -4.339 3.885 1.00 0.00 C ATOM 539 CG LEU A 34 1.109 -4.115 2.756 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.547 -5.454 2.135 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.445 -3.207 1.722 1.00 0.00 C ATOM 0 H LEU A 34 -2.270 -3.764 3.747 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.790 -5.786 2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.383 -3.395 4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.635 -4.662 4.781 1.00 0.00 H new ATOM 0 HG LEU A 34 2.014 -3.642 3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.262 -5.267 1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.014 -6.074 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.676 -5.970 1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.137 -3.026 0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.455 -3.688 1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.179 -2.258 2.188 1.00 0.00 H new ATOM 553 N ARG A 35 -1.380 -6.227 5.742 1.00 0.00 N ATOM 554 CA ARG A 35 -1.399 -7.198 6.835 1.00 0.00 C ATOM 555 C ARG A 35 -2.343 -8.342 6.495 1.00 0.00 C ATOM 556 O ARG A 35 -2.069 -9.508 6.784 1.00 0.00 O ATOM 557 CB ARG A 35 -1.889 -6.518 8.115 1.00 0.00 C ATOM 558 CG ARG A 35 -0.906 -5.417 8.550 1.00 0.00 C ATOM 559 CD ARG A 35 -1.677 -4.233 9.151 1.00 0.00 C ATOM 560 NE ARG A 35 -2.853 -4.700 9.888 1.00 0.00 N ATOM 561 CZ ARG A 35 -4.014 -4.058 9.816 1.00 0.00 C ATOM 562 NH1 ARG A 35 -4.246 -3.044 10.599 1.00 0.00 N ATOM 563 NH2 ARG A 35 -4.919 -4.444 8.962 1.00 0.00 N ATOM 0 H ARG A 35 -1.769 -5.316 5.986 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.391 -7.586 6.981 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.877 -6.088 7.950 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.992 -7.257 8.910 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.204 -5.814 9.283 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.319 -5.083 7.694 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.025 -3.669 9.818 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.986 -3.553 8.357 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.779 -5.535 10.469 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.537 -2.743 11.267 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.137 -2.551 10.544 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.736 -5.239 8.349 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.811 -3.952 8.906 1.00 0.00 H new ATOM 577 N ASP A 36 -3.458 -7.970 5.878 1.00 0.00 N ATOM 578 CA ASP A 36 -4.484 -8.918 5.474 1.00 0.00 C ATOM 579 C ASP A 36 -3.967 -9.820 4.360 1.00 0.00 C ATOM 580 O ASP A 36 -4.444 -10.943 4.179 1.00 0.00 O ATOM 581 CB ASP A 36 -5.719 -8.142 4.997 1.00 0.00 C ATOM 582 CG ASP A 36 -6.248 -7.214 6.101 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.099 -7.544 7.270 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.795 -6.179 5.760 1.00 0.00 O ATOM 0 H ASP A 36 -3.675 -7.001 5.644 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.751 -9.547 6.323 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.465 -7.555 4.114 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.500 -8.842 4.700 1.00 0.00 H new ATOM 589 N ASP A 37 -2.982 -9.312 3.628 1.00 0.00 N ATOM 590 CA ASP A 37 -2.372 -10.047 2.535 1.00 0.00 C ATOM 591 C ASP A 37 -1.075 -9.369 2.106 1.00 0.00 C ATOM 592 O ASP A 37 -1.095 -8.284 1.515 1.00 0.00 O ATOM 593 CB ASP A 37 -3.327 -10.148 1.341 1.00 0.00 C ATOM 594 CG ASP A 37 -2.886 -11.282 0.409 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.707 -11.350 0.098 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.735 -12.063 0.014 1.00 0.00 O ATOM 0 H ASP A 37 -2.588 -8.383 3.777 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.152 -11.055 2.885 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.343 -10.330 1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.342 -9.204 0.796 1.00 0.00 H new ATOM 601 N PRO A 38 0.046 -9.982 2.395 1.00 0.00 N ATOM 602 CA PRO A 38 1.381 -9.435 2.042 1.00 0.00 C ATOM 603 C PRO A 38 1.716 -9.555 0.554 1.00 0.00 C ATOM 604 O PRO A 38 2.487 -8.753 0.028 1.00 0.00 O ATOM 605 CB PRO A 38 2.356 -10.248 2.902 1.00 0.00 C ATOM 606 CG PRO A 38 1.537 -11.178 3.737 1.00 0.00 C ATOM 607 CD PRO A 38 0.175 -11.274 3.088 1.00 0.00 C ATOM 0 HA PRO A 38 1.429 -8.363 2.233 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.051 -10.805 2.274 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.954 -9.590 3.532 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.007 -12.160 3.794 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.452 -10.806 4.758 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.117 -12.112 2.393 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.614 -11.417 3.826 1.00 0.00 H new ATOM 615 N SER A 39 1.134 -10.549 -0.120 1.00 0.00 N ATOM 616 CA SER A 39 1.392 -10.743 -1.552 1.00 0.00 C ATOM 617 C SER A 39 0.650 -9.691 -2.372 1.00 0.00 C ATOM 618 O SER A 39 1.027 -9.390 -3.506 1.00 0.00 O ATOM 619 CB SER A 39 0.960 -12.149 -1.989 1.00 0.00 C ATOM 620 OG SER A 39 -0.456 -12.203 -2.116 1.00 0.00 O ATOM 0 H SER A 39 0.490 -11.224 0.293 1.00 0.00 H new ATOM 0 HA SER A 39 2.463 -10.635 -1.726 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.429 -12.404 -2.939 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.297 -12.886 -1.259 1.00 0.00 H new ATOM 0 HG SER A 39 -0.871 -11.768 -1.342 1.00 0.00 H new ATOM 626 N GLN A 40 -0.411 -9.145 -1.782 1.00 0.00 N ATOM 627 CA GLN A 40 -1.227 -8.131 -2.440 1.00 0.00 C ATOM 628 C GLN A 40 -0.570 -6.773 -2.446 1.00 0.00 C ATOM 629 O GLN A 40 -1.078 -5.876 -3.092 1.00 0.00 O ATOM 630 CB GLN A 40 -2.581 -7.996 -1.731 1.00 0.00 C ATOM 631 CG GLN A 40 -3.440 -9.233 -1.977 1.00 0.00 C ATOM 632 CD GLN A 40 -3.920 -9.271 -3.427 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.634 -8.373 -3.870 1.00 0.00 O ATOM 634 NE2 GLN A 40 -3.562 -10.261 -4.197 1.00 0.00 N ATOM 0 H GLN A 40 -0.726 -9.391 -0.844 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.355 -8.463 -3.470 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.426 -7.861 -0.661 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.100 -7.108 -2.092 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.866 -10.132 -1.754 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.297 -9.227 -1.304 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.970 -11.005 -3.829 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.874 -10.291 -5.168 1.00 0.00 H new ATOM 643 N SER A 41 0.529 -6.616 -1.720 1.00 0.00 N ATOM 644 CA SER A 41 1.190 -5.320 -1.601 1.00 0.00 C ATOM 645 C SER A 41 1.191 -4.535 -2.912 1.00 0.00 C ATOM 646 O SER A 41 0.924 -3.339 -2.901 1.00 0.00 O ATOM 647 CB SER A 41 2.633 -5.547 -1.104 1.00 0.00 C ATOM 648 OG SER A 41 3.577 -5.150 -2.096 1.00 0.00 O ATOM 0 H SER A 41 0.983 -7.370 -1.204 1.00 0.00 H new ATOM 0 HA SER A 41 0.631 -4.716 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.801 -4.980 -0.188 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.777 -6.599 -0.859 1.00 0.00 H new ATOM 0 HG SER A 41 4.486 -5.300 -1.761 1.00 0.00 H new ATOM 654 N ALA A 42 1.437 -5.205 -4.028 1.00 0.00 N ATOM 655 CA ALA A 42 1.432 -4.543 -5.324 1.00 0.00 C ATOM 656 C ALA A 42 0.020 -4.092 -5.709 1.00 0.00 C ATOM 657 O ALA A 42 -0.167 -3.044 -6.325 1.00 0.00 O ATOM 658 CB ALA A 42 1.963 -5.505 -6.374 1.00 0.00 C ATOM 0 H ALA A 42 1.642 -6.204 -4.063 1.00 0.00 H new ATOM 0 HA ALA A 42 2.067 -3.659 -5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.963 -5.017 -7.348 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.980 -5.800 -6.116 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.328 -6.390 -6.411 1.00 0.00 H new ATOM 664 N ASN A 43 -0.962 -4.898 -5.329 1.00 0.00 N ATOM 665 CA ASN A 43 -2.358 -4.608 -5.596 1.00 0.00 C ATOM 666 C ASN A 43 -2.820 -3.454 -4.719 1.00 0.00 C ATOM 667 O ASN A 43 -3.563 -2.585 -5.140 1.00 0.00 O ATOM 668 CB ASN A 43 -3.203 -5.847 -5.319 1.00 0.00 C ATOM 669 CG ASN A 43 -4.567 -5.747 -6.001 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.002 -4.664 -6.398 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.268 -6.830 -6.163 1.00 0.00 N ATOM 0 H ASN A 43 -0.809 -5.772 -4.826 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.474 -4.326 -6.642 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.680 -6.735 -5.674 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.338 -5.966 -4.244 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.179 -6.784 -6.619 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.907 -7.725 -5.834 1.00 0.00 H new ATOM 678 N LEU A 44 -2.332 -3.472 -3.490 1.00 0.00 N ATOM 679 CA LEU A 44 -2.627 -2.448 -2.504 1.00 0.00 C ATOM 680 C LEU A 44 -2.041 -1.171 -3.024 1.00 0.00 C ATOM 681 O LEU A 44 -2.648 -0.109 -2.946 1.00 0.00 O ATOM 682 CB LEU A 44 -2.035 -2.891 -1.157 1.00 0.00 C ATOM 683 CG LEU A 44 -2.497 -4.335 -0.921 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.067 -4.876 0.417 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.000 -4.418 -1.042 1.00 0.00 C ATOM 0 H LEU A 44 -1.713 -4.206 -3.146 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.694 -2.294 -2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.947 -2.832 -1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.376 -2.240 -0.352 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.020 -4.950 -1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.423 -5.900 0.527 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.979 -4.861 0.483 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.488 -4.259 1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.322 -5.446 -0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.461 -3.767 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.303 -4.102 -2.040 1.00 0.00 H new ATOM 697 N LEU A 45 -0.887 -1.336 -3.649 1.00 0.00 N ATOM 698 CA LEU A 45 -0.208 -0.252 -4.319 1.00 0.00 C ATOM 699 C LEU A 45 -1.104 0.239 -5.433 1.00 0.00 C ATOM 700 O LEU A 45 -1.273 1.428 -5.651 1.00 0.00 O ATOM 701 CB LEU A 45 1.055 -0.787 -4.999 1.00 0.00 C ATOM 702 CG LEU A 45 2.323 -0.262 -4.386 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.245 1.258 -4.178 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.493 -1.038 -3.097 1.00 0.00 C ATOM 0 H LEU A 45 -0.398 -2.229 -3.703 1.00 0.00 H new ATOM 0 HA LEU A 45 0.032 0.529 -3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.056 -1.876 -4.945 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.032 -0.521 -6.056 1.00 0.00 H new ATOM 0 HG LEU A 45 3.192 -0.404 -5.029 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.175 1.613 -3.733 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.092 1.749 -5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.413 1.492 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.401 -0.709 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.633 -0.862 -2.450 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.567 -2.102 -3.320 1.00 0.00 H new ATOM 716 N ALA A 46 -1.654 -0.746 -6.139 1.00 0.00 N ATOM 717 CA ALA A 46 -2.530 -0.509 -7.276 1.00 0.00 C ATOM 718 C ALA A 46 -3.748 0.255 -6.829 1.00 0.00 C ATOM 719 O ALA A 46 -4.145 1.253 -7.431 1.00 0.00 O ATOM 720 CB ALA A 46 -2.976 -1.853 -7.849 1.00 0.00 C ATOM 0 H ALA A 46 -1.502 -1.734 -5.935 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.994 0.066 -8.031 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.633 -1.685 -8.702 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.102 -2.420 -8.170 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.511 -2.415 -7.084 1.00 0.00 H new ATOM 726 N GLU A 47 -4.300 -0.224 -5.735 1.00 0.00 N ATOM 727 CA GLU A 47 -5.443 0.375 -5.121 1.00 0.00 C ATOM 728 C GLU A 47 -5.067 1.749 -4.616 1.00 0.00 C ATOM 729 O GLU A 47 -5.871 2.676 -4.603 1.00 0.00 O ATOM 730 CB GLU A 47 -5.835 -0.501 -3.957 1.00 0.00 C ATOM 731 CG GLU A 47 -6.515 -1.797 -4.434 1.00 0.00 C ATOM 732 CD GLU A 47 -7.848 -1.515 -5.148 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.440 -0.472 -4.905 1.00 0.00 O ATOM 734 OE2 GLU A 47 -8.262 -2.359 -5.923 1.00 0.00 O ATOM 0 H GLU A 47 -3.956 -1.052 -5.248 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.267 0.470 -5.828 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.950 -0.747 -3.371 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.511 0.046 -3.300 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.847 -2.330 -5.110 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.692 -2.450 -3.579 1.00 0.00 H new ATOM 741 N ALA A 48 -3.814 1.853 -4.206 1.00 0.00 N ATOM 742 CA ALA A 48 -3.278 3.096 -3.703 1.00 0.00 C ATOM 743 C ALA A 48 -3.164 4.092 -4.834 1.00 0.00 C ATOM 744 O ALA A 48 -3.567 5.243 -4.699 1.00 0.00 O ATOM 745 CB ALA A 48 -1.894 2.862 -3.110 1.00 0.00 C ATOM 0 H ALA A 48 -3.148 1.081 -4.214 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.945 3.483 -2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.496 3.804 -2.733 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.965 2.145 -2.293 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.230 2.470 -3.880 1.00 0.00 H new ATOM 751 N LYS A 49 -2.638 3.620 -5.966 1.00 0.00 N ATOM 752 CA LYS A 49 -2.498 4.464 -7.142 1.00 0.00 C ATOM 753 C LYS A 49 -3.885 4.909 -7.549 1.00 0.00 C ATOM 754 O LYS A 49 -4.100 6.038 -7.983 1.00 0.00 O ATOM 755 CB LYS A 49 -1.887 3.681 -8.315 1.00 0.00 C ATOM 756 CG LYS A 49 -0.490 3.112 -7.991 1.00 0.00 C ATOM 757 CD LYS A 49 0.276 4.014 -7.021 1.00 0.00 C ATOM 758 CE LYS A 49 1.703 3.480 -6.840 1.00 0.00 C ATOM 759 NZ LYS A 49 2.313 4.084 -5.622 1.00 0.00 N ATOM 0 H LYS A 49 -2.306 2.663 -6.088 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.847 5.305 -6.905 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.554 2.862 -8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.815 4.335 -9.184 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.593 2.117 -7.558 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.081 3.001 -8.913 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.304 5.035 -7.403 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.235 4.048 -6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.687 2.394 -6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.305 3.718 -7.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.057 3.455 -5.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.728 5.007 -5.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.581 4.213 -4.894 1.00 0.00 H new ATOM 773 N LYS A 50 -4.819 3.978 -7.379 1.00 0.00 N ATOM 774 CA LYS A 50 -6.212 4.205 -7.697 1.00 0.00 C ATOM 775 C LYS A 50 -6.807 5.245 -6.765 1.00 0.00 C ATOM 776 O LYS A 50 -7.526 6.144 -7.204 1.00 0.00 O ATOM 777 CB LYS A 50 -6.958 2.876 -7.579 1.00 0.00 C ATOM 778 CG LYS A 50 -8.376 2.990 -8.134 1.00 0.00 C ATOM 779 CD LYS A 50 -9.104 1.671 -7.863 1.00 0.00 C ATOM 780 CE LYS A 50 -8.566 0.575 -8.797 1.00 0.00 C ATOM 781 NZ LYS A 50 -7.867 -0.465 -7.991 1.00 0.00 N ATOM 0 H LYS A 50 -4.624 3.045 -7.016 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.305 4.586 -8.714 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.414 2.101 -8.119 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.997 2.569 -6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -8.903 3.819 -7.662 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.350 3.197 -9.204 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -8.964 1.376 -6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -10.175 1.799 -8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.386 0.126 -9.358 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.880 1.007 -9.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.444 -1.171 -8.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.119 -0.019 -7.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.549 -0.932 -7.360 1.00 0.00 H new ATOM 795 N LEU A 51 -6.485 5.127 -5.479 1.00 0.00 N ATOM 796 CA LEU A 51 -6.985 6.082 -4.494 1.00 0.00 C ATOM 797 C LEU A 51 -6.307 7.426 -4.692 1.00 0.00 C ATOM 798 O LEU A 51 -6.955 8.470 -4.667 1.00 0.00 O ATOM 799 CB LEU A 51 -6.777 5.562 -3.063 1.00 0.00 C ATOM 800 CG LEU A 51 -8.139 5.157 -2.456 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.111 6.352 -2.459 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.743 4.002 -3.276 1.00 0.00 C ATOM 0 H LEU A 51 -5.889 4.391 -5.099 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.058 6.206 -4.641 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.102 4.706 -3.071 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.309 6.332 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.982 4.837 -1.426 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.064 6.047 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.689 7.165 -1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.268 6.691 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.704 3.716 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.886 4.324 -4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.067 3.147 -3.254 1.00 0.00 H new ATOM 814 N ASN A 52 -5.002 7.378 -4.928 1.00 0.00 N ATOM 815 CA ASN A 52 -4.229 8.582 -5.186 1.00 0.00 C ATOM 816 C ASN A 52 -4.779 9.278 -6.417 1.00 0.00 C ATOM 817 O ASN A 52 -4.986 10.487 -6.415 1.00 0.00 O ATOM 818 CB ASN A 52 -2.782 8.193 -5.429 1.00 0.00 C ATOM 819 CG ASN A 52 -1.935 9.400 -5.815 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.443 10.111 -4.950 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.734 9.669 -7.073 1.00 0.00 N ATOM 0 H ASN A 52 -4.458 6.516 -4.946 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.293 9.256 -4.331 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.372 7.733 -4.530 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.733 7.445 -6.221 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.166 10.473 -7.338 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.145 9.075 -7.793 1.00 0.00 H new ATOM 828 N ASP A 53 -5.034 8.483 -7.457 1.00 0.00 N ATOM 829 CA ASP A 53 -5.586 9.001 -8.698 1.00 0.00 C ATOM 830 C ASP A 53 -6.937 9.632 -8.419 1.00 0.00 C ATOM 831 O ASP A 53 -7.264 10.700 -8.933 1.00 0.00 O ATOM 832 CB ASP A 53 -5.736 7.874 -9.726 1.00 0.00 C ATOM 833 CG ASP A 53 -6.275 8.439 -11.042 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.477 8.906 -11.837 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.482 8.410 -11.227 1.00 0.00 O ATOM 0 H ASP A 53 -4.865 7.477 -7.459 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.909 9.752 -9.106 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.773 7.393 -9.894 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.412 7.109 -9.344 1.00 0.00 H new ATOM 840 N ALA A 54 -7.694 8.954 -7.569 1.00 0.00 N ATOM 841 CA ALA A 54 -9.004 9.420 -7.165 1.00 0.00 C ATOM 842 C ALA A 54 -8.867 10.722 -6.385 1.00 0.00 C ATOM 843 O ALA A 54 -9.720 11.606 -6.485 1.00 0.00 O ATOM 844 CB ALA A 54 -9.693 8.361 -6.301 1.00 0.00 C ATOM 0 H ALA A 54 -7.415 8.070 -7.144 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.611 9.598 -8.053 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.678 8.720 -6.002 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.801 7.439 -6.873 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.091 8.169 -5.413 1.00 0.00 H new ATOM 850 N GLN A 55 -7.772 10.834 -5.623 1.00 0.00 N ATOM 851 CA GLN A 55 -7.515 12.041 -4.842 1.00 0.00 C ATOM 852 C GLN A 55 -6.693 13.043 -5.654 1.00 0.00 C ATOM 853 O GLN A 55 -6.388 14.140 -5.183 1.00 0.00 O ATOM 854 CB GLN A 55 -6.816 11.675 -3.525 1.00 0.00 C ATOM 855 CG GLN A 55 -7.893 11.406 -2.465 1.00 0.00 C ATOM 856 CD GLN A 55 -7.284 11.392 -1.072 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.559 12.274 -0.259 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.464 10.442 -0.751 1.00 0.00 N ATOM 0 H GLN A 55 -7.059 10.110 -5.534 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.465 12.518 -4.600 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.188 10.794 -3.660 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.162 12.486 -3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.666 12.173 -2.522 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.377 10.450 -2.665 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.238 9.713 -1.427 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.044 10.423 0.178 1.00 0.00 H new ATOM 867 N ALA A 56 -6.362 12.657 -6.888 1.00 0.00 N ATOM 868 CA ALA A 56 -5.597 13.517 -7.791 1.00 0.00 C ATOM 869 C ALA A 56 -6.529 14.452 -8.546 1.00 0.00 C ATOM 870 O ALA A 56 -7.747 14.258 -8.553 1.00 0.00 O ATOM 871 CB ALA A 56 -4.790 12.672 -8.784 1.00 0.00 C ATOM 0 H ALA A 56 -6.613 11.752 -7.285 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.906 14.111 -7.194 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.227 13.329 -9.448 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.099 12.030 -8.238 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.469 12.056 -9.373 1.00 0.00 H new