USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 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 26 GLN : amide:sc= -12.4! C(o=-19!,f=-7.7!) USER MOD Set 1.2: A 55 GLN : amide:sc= -7.02! K(o=-19!,f=-7.7) USER MOD Set 2.1: A 21 ASN : amide:sc= -4.86! K(o=-8.6!,f=-2.8) USER MOD Set 2.2: A 52 ASN : amide:sc= -3.75! C(o=-8.6!,f=-10!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.742 USER MOD Single : A 18 ASN : amide:sc= -0.642 K(o=-0.64,f=-1.8) USER MOD Single : A 23 ASN : amide:sc= -3.15! K(o=-3.2!,f=-0.032) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= -1.18 (180deg=-1.9!) USER MOD Single : A 33 SER OG : rot 71:sc= 0.802 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -2.12 X(o=-2.1,f=-1.9) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0837 USER MOD Single : A 43 ASN : amide:sc= -0.0122 K(o=-0.012,f=-1.5) USER MOD Single : A 49 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0342) USER MOD Single : A 50 LYS NZ :NH3+ -154:sc= 1.05 (180deg=0.63) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.681 -2.567 2.727 1.00 0.00 N ATOM 165 CA TRP A 11 7.984 -2.197 1.370 1.00 0.00 C ATOM 166 C TRP A 11 6.810 -1.511 0.706 1.00 0.00 C ATOM 167 O TRP A 11 6.942 -0.415 0.166 1.00 0.00 O ATOM 168 CB TRP A 11 8.304 -3.458 0.578 1.00 0.00 C ATOM 169 CG TRP A 11 8.866 -3.054 -0.721 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.118 -2.627 -0.873 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.232 -3.004 -2.030 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.320 -2.314 -2.206 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.186 -2.542 -2.961 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.938 -3.320 -2.499 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.877 -2.397 -4.312 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.624 -3.173 -3.858 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.592 -2.717 -4.764 1.00 0.00 C ATOM 0 HA TRP A 11 8.829 -1.509 1.387 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.015 -4.079 1.123 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.404 -4.055 0.434 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.853 -2.539 -0.087 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.198 -1.959 -2.584 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.188 -3.676 -1.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.624 -2.040 -5.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.631 -3.412 -4.209 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.346 -2.613 -5.810 1.00 0.00 H new ATOM 188 N ALA A 12 5.659 -2.160 0.740 1.00 0.00 N ATOM 189 CA ALA A 12 4.492 -1.579 0.126 1.00 0.00 C ATOM 190 C ALA A 12 4.011 -0.368 0.905 1.00 0.00 C ATOM 191 O ALA A 12 3.516 0.566 0.320 1.00 0.00 O ATOM 192 CB ALA A 12 3.368 -2.604 0.000 1.00 0.00 C ATOM 0 H ALA A 12 5.514 -3.070 1.178 1.00 0.00 H new ATOM 0 HA ALA A 12 4.776 -1.255 -0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.501 -2.137 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.705 -3.439 -0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.095 -2.968 0.990 1.00 0.00 H new ATOM 198 N THR A 13 4.174 -0.384 2.227 1.00 0.00 N ATOM 199 CA THR A 13 3.698 0.723 3.060 1.00 0.00 C ATOM 200 C THR A 13 4.316 2.023 2.619 1.00 0.00 C ATOM 201 O THR A 13 3.610 3.019 2.473 1.00 0.00 O ATOM 202 CB THR A 13 4.026 0.460 4.545 1.00 0.00 C ATOM 203 OG1 THR A 13 3.279 -0.655 5.004 1.00 0.00 O ATOM 204 CG2 THR A 13 3.689 1.689 5.407 1.00 0.00 C ATOM 0 H THR A 13 4.626 -1.140 2.741 1.00 0.00 H new ATOM 0 HA THR A 13 2.616 0.794 2.945 1.00 0.00 H new ATOM 0 HB THR A 13 5.093 0.256 4.632 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.488 -0.823 5.946 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.929 1.479 6.449 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.272 2.544 5.065 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.627 1.916 5.318 1.00 0.00 H new ATOM 212 N TRP A 14 5.612 2.005 2.378 1.00 0.00 N ATOM 213 CA TRP A 14 6.282 3.199 1.927 1.00 0.00 C ATOM 214 C TRP A 14 5.837 3.525 0.485 1.00 0.00 C ATOM 215 O TRP A 14 5.650 4.693 0.148 1.00 0.00 O ATOM 216 CB TRP A 14 7.801 3.037 2.135 1.00 0.00 C ATOM 217 CG TRP A 14 8.438 2.182 1.094 1.00 0.00 C ATOM 218 CD1 TRP A 14 9.012 0.984 1.333 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.610 2.441 -0.320 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.478 0.468 0.144 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.251 1.329 -0.902 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.254 3.514 -1.151 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.525 1.282 -2.254 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.529 3.467 -2.514 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.158 2.353 -3.061 1.00 0.00 C ATOM 0 H TRP A 14 6.212 1.187 2.486 1.00 0.00 H new ATOM 0 HA TRP A 14 6.001 4.073 2.515 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.271 4.020 2.129 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.984 2.603 3.118 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.093 0.508 2.299 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.934 -0.440 0.052 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.764 4.380 -0.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.020 0.422 -2.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.254 4.297 -3.148 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.363 2.320 -4.121 1.00 0.00 H new ATOM 236 N GLU A 15 5.617 2.482 -0.346 1.00 0.00 N ATOM 237 CA GLU A 15 5.150 2.664 -1.728 1.00 0.00 C ATOM 238 C GLU A 15 3.801 3.390 -1.773 1.00 0.00 C ATOM 239 O GLU A 15 3.616 4.345 -2.529 1.00 0.00 O ATOM 240 CB GLU A 15 4.941 1.281 -2.349 1.00 0.00 C ATOM 241 CG GLU A 15 6.260 0.586 -2.639 1.00 0.00 C ATOM 242 CD GLU A 15 6.792 0.974 -4.030 1.00 0.00 C ATOM 243 OE1 GLU A 15 6.417 2.023 -4.537 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.574 0.216 -4.568 1.00 0.00 O ATOM 0 H GLU A 15 5.757 1.508 -0.079 1.00 0.00 H new ATOM 0 HA GLU A 15 5.894 3.253 -2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.347 0.666 -1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.372 1.380 -3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.992 0.855 -1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.126 -0.494 -2.585 1.00 0.00 H new ATOM 251 N ILE A 16 2.877 2.919 -0.947 1.00 0.00 N ATOM 252 CA ILE A 16 1.528 3.492 -0.843 1.00 0.00 C ATOM 253 C ILE A 16 1.660 4.920 -0.366 1.00 0.00 C ATOM 254 O ILE A 16 1.120 5.858 -0.941 1.00 0.00 O ATOM 255 CB ILE A 16 0.753 2.671 0.202 1.00 0.00 C ATOM 256 CG1 ILE A 16 1.046 1.165 -0.008 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.750 2.964 0.146 1.00 0.00 C ATOM 258 CD1 ILE A 16 -0.216 0.350 -0.222 1.00 0.00 C ATOM 0 H ILE A 16 3.035 2.126 -0.325 1.00 0.00 H new ATOM 0 HA ILE A 16 1.008 3.470 -1.801 1.00 0.00 H new ATOM 0 HB ILE A 16 1.090 2.961 1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.703 1.043 -0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.581 0.778 0.859 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.265 2.366 0.898 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.922 4.022 0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.133 2.712 -0.843 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.047 -0.698 -0.364 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.864 0.447 0.649 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.740 0.715 -1.105 1.00 0.00 H new ATOM 270 N PHE A 17 2.412 5.041 0.702 1.00 0.00 N ATOM 271 CA PHE A 17 2.688 6.332 1.330 1.00 0.00 C ATOM 272 C PHE A 17 3.406 7.303 0.384 1.00 0.00 C ATOM 273 O PHE A 17 3.407 8.512 0.626 1.00 0.00 O ATOM 274 CB PHE A 17 3.569 6.115 2.563 1.00 0.00 C ATOM 275 CG PHE A 17 2.748 6.077 3.838 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.681 6.973 4.043 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.068 5.141 4.829 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.946 6.920 5.232 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.330 5.090 6.014 1.00 0.00 C ATOM 280 CZ PHE A 17 1.270 5.978 6.217 1.00 0.00 C ATOM 0 H PHE A 17 2.856 4.250 1.169 1.00 0.00 H new ATOM 0 HA PHE A 17 1.728 6.772 1.600 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.120 5.181 2.457 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.307 6.915 2.629 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.431 7.699 3.284 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.889 4.456 4.677 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.127 7.606 5.391 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.579 4.364 6.774 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.700 5.938 7.134 1.00 0.00 H new ATOM 290 N ASN A 18 4.018 6.778 -0.678 1.00 0.00 N ATOM 291 CA ASN A 18 4.740 7.622 -1.632 1.00 0.00 C ATOM 292 C ASN A 18 3.787 8.180 -2.682 1.00 0.00 C ATOM 293 O ASN A 18 4.204 8.553 -3.783 1.00 0.00 O ATOM 294 CB ASN A 18 5.874 6.820 -2.297 1.00 0.00 C ATOM 295 CG ASN A 18 7.114 6.806 -1.401 1.00 0.00 C ATOM 296 OD1 ASN A 18 7.020 7.006 -0.189 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.281 6.582 -1.933 1.00 0.00 N ATOM 0 H ASN A 18 4.029 5.782 -0.899 1.00 0.00 H new ATOM 0 HA ASN A 18 5.179 8.462 -1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.543 5.799 -2.487 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.121 7.260 -3.263 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.115 6.572 -1.347 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.361 6.416 -2.936 1.00 0.00 H new ATOM 304 N LEU A 19 2.503 8.247 -2.326 1.00 0.00 N ATOM 305 CA LEU A 19 1.498 8.769 -3.228 1.00 0.00 C ATOM 306 C LEU A 19 1.243 10.231 -2.924 1.00 0.00 C ATOM 307 O LEU A 19 1.053 10.599 -1.763 1.00 0.00 O ATOM 308 CB LEU A 19 0.211 7.965 -3.105 1.00 0.00 C ATOM 309 CG LEU A 19 0.385 6.599 -3.787 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.965 5.920 -3.962 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.033 6.766 -5.153 1.00 0.00 C ATOM 0 H LEU A 19 2.144 7.945 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 19 1.860 8.682 -4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.044 7.828 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.614 8.509 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 19 1.024 5.984 -3.154 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.826 4.953 -4.446 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.428 5.774 -2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.610 6.546 -4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.149 5.789 -5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.403 7.397 -5.780 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.012 7.231 -5.037 1.00 0.00 H new ATOM 323 N PRO A 20 1.283 11.078 -3.926 1.00 0.00 N ATOM 324 CA PRO A 20 1.106 12.527 -3.720 1.00 0.00 C ATOM 325 C PRO A 20 -0.317 12.996 -3.379 1.00 0.00 C ATOM 326 O PRO A 20 -0.516 14.208 -3.248 1.00 0.00 O ATOM 327 CB PRO A 20 1.575 13.179 -5.034 1.00 0.00 C ATOM 328 CG PRO A 20 2.000 12.075 -5.948 1.00 0.00 C ATOM 329 CD PRO A 20 1.506 10.763 -5.349 1.00 0.00 C ATOM 0 HA PRO A 20 1.679 12.817 -2.839 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.771 13.762 -5.483 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.401 13.865 -4.849 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.583 12.222 -6.945 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.085 12.063 -6.055 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.588 10.425 -5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.241 9.968 -5.471 1.00 0.00 H new ATOM 337 N ASN A 21 -1.317 12.098 -3.260 1.00 0.00 N ATOM 338 CA ASN A 21 -2.669 12.579 -2.971 1.00 0.00 C ATOM 339 C ASN A 21 -3.360 11.774 -1.877 1.00 0.00 C ATOM 340 O ASN A 21 -4.484 12.096 -1.505 1.00 0.00 O ATOM 341 CB ASN A 21 -3.506 12.541 -4.253 1.00 0.00 C ATOM 342 CG ASN A 21 -2.797 13.301 -5.370 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.684 14.524 -5.318 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.310 12.643 -6.382 1.00 0.00 N ATOM 0 H ASN A 21 -1.217 11.087 -3.355 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.580 13.601 -2.604 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.673 11.507 -4.556 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.486 12.982 -4.069 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.834 13.142 -7.133 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.405 11.628 -6.424 1.00 0.00 H new ATOM 351 N LEU A 22 -2.699 10.740 -1.356 1.00 0.00 N ATOM 352 CA LEU A 22 -3.299 9.922 -0.308 1.00 0.00 C ATOM 353 C LEU A 22 -3.458 10.654 1.009 1.00 0.00 C ATOM 354 O LEU A 22 -2.793 11.655 1.285 1.00 0.00 O ATOM 355 CB LEU A 22 -2.435 8.710 -0.009 1.00 0.00 C ATOM 356 CG LEU A 22 -2.487 7.677 -1.130 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.704 6.435 -0.686 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.935 7.274 -1.402 1.00 0.00 C ATOM 0 H LEU A 22 -1.762 10.454 -1.639 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.279 9.647 -0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.404 9.029 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.766 8.250 0.922 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.055 8.101 -2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.731 5.686 -1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.669 6.711 -0.483 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.154 6.025 0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.963 6.536 -2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.369 6.845 -0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.508 8.153 -1.698 1.00 0.00 H new ATOM 370 N ASN A 23 -4.308 10.060 1.839 1.00 0.00 N ATOM 371 CA ASN A 23 -4.558 10.525 3.183 1.00 0.00 C ATOM 372 C ASN A 23 -4.164 9.387 4.119 1.00 0.00 C ATOM 373 O ASN A 23 -4.265 8.217 3.738 1.00 0.00 O ATOM 374 CB ASN A 23 -6.040 10.872 3.356 1.00 0.00 C ATOM 375 CG ASN A 23 -6.261 11.569 4.693 1.00 0.00 C ATOM 376 OD1 ASN A 23 -5.971 12.756 4.834 1.00 0.00 O ATOM 377 ND2 ASN A 23 -6.749 10.892 5.692 1.00 0.00 N ATOM 0 H ASN A 23 -4.846 9.231 1.586 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.984 11.426 3.401 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.368 11.518 2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.642 9.965 3.306 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.892 11.346 6.594 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.989 9.908 5.572 1.00 0.00 H new ATOM 384 N GLY A 24 -3.709 9.719 5.324 1.00 0.00 N ATOM 385 CA GLY A 24 -3.293 8.700 6.291 1.00 0.00 C ATOM 386 C GLY A 24 -4.334 7.588 6.410 1.00 0.00 C ATOM 387 O GLY A 24 -4.000 6.450 6.730 1.00 0.00 O ATOM 0 H GLY A 24 -3.618 10.679 5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.337 8.275 5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.139 9.162 7.266 1.00 0.00 H new ATOM 391 N VAL A 25 -5.594 7.931 6.132 1.00 0.00 N ATOM 392 CA VAL A 25 -6.686 6.967 6.194 1.00 0.00 C ATOM 393 C VAL A 25 -6.607 5.973 5.036 1.00 0.00 C ATOM 394 O VAL A 25 -6.696 4.763 5.246 1.00 0.00 O ATOM 395 CB VAL A 25 -8.027 7.710 6.150 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.177 6.695 6.108 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.164 8.577 7.408 1.00 0.00 C ATOM 0 H VAL A 25 -5.880 8.872 5.862 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.603 6.410 7.127 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.066 8.339 5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.129 7.225 6.077 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.080 6.071 5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.140 6.067 6.998 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.116 9.108 7.382 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.126 7.942 8.293 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.347 9.298 7.444 1.00 0.00 H new ATOM 407 N GLN A 26 -6.450 6.495 3.815 1.00 0.00 N ATOM 408 CA GLN A 26 -6.376 5.658 2.628 1.00 0.00 C ATOM 409 C GLN A 26 -5.118 4.822 2.626 1.00 0.00 C ATOM 410 O GLN A 26 -5.163 3.628 2.336 1.00 0.00 O ATOM 411 CB GLN A 26 -6.422 6.546 1.391 1.00 0.00 C ATOM 412 CG GLN A 26 -7.762 7.285 1.372 1.00 0.00 C ATOM 413 CD GLN A 26 -7.945 8.068 0.074 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.942 8.771 -0.088 1.00 0.00 O ATOM 415 NE2 GLN A 26 -7.052 7.986 -0.869 1.00 0.00 N ATOM 0 H GLN A 26 -6.372 7.495 3.630 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.225 4.975 2.625 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.597 7.258 1.405 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.308 5.945 0.489 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.576 6.569 1.485 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.816 7.966 2.221 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.224 7.404 -0.738 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.180 8.503 -1.739 1.00 0.00 H new ATOM 424 N VAL A 27 -3.999 5.450 2.967 1.00 0.00 N ATOM 425 CA VAL A 27 -2.736 4.737 3.004 1.00 0.00 C ATOM 426 C VAL A 27 -2.834 3.581 3.986 1.00 0.00 C ATOM 427 O VAL A 27 -2.526 2.438 3.645 1.00 0.00 O ATOM 428 CB VAL A 27 -1.603 5.677 3.425 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.276 4.918 3.332 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.568 6.894 2.495 1.00 0.00 C ATOM 0 H VAL A 27 -3.943 6.437 3.218 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.519 4.353 2.007 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.765 6.019 4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.541 5.576 3.629 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.305 4.053 3.994 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.119 4.585 2.306 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.760 7.560 2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.401 6.564 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.518 7.425 2.555 1.00 0.00 H new ATOM 440 N LYS A 28 -3.308 3.892 5.192 1.00 0.00 N ATOM 441 CA LYS A 28 -3.484 2.883 6.226 1.00 0.00 C ATOM 442 C LYS A 28 -4.398 1.780 5.734 1.00 0.00 C ATOM 443 O LYS A 28 -4.206 0.629 6.077 1.00 0.00 O ATOM 444 CB LYS A 28 -4.067 3.501 7.504 1.00 0.00 C ATOM 445 CG LYS A 28 -2.956 4.182 8.327 1.00 0.00 C ATOM 446 CD LYS A 28 -2.018 3.134 8.965 1.00 0.00 C ATOM 447 CE LYS A 28 -2.815 2.130 9.815 1.00 0.00 C ATOM 448 NZ LYS A 28 -3.154 0.932 8.990 1.00 0.00 N ATOM 0 H LYS A 28 -3.576 4.835 5.473 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.504 2.465 6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.835 4.230 7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.549 2.728 8.102 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.380 4.848 7.685 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.402 4.798 9.107 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.474 2.604 8.184 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.276 3.635 9.587 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.231 1.831 10.685 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.727 2.597 10.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.187 0.854 8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.730 1.029 8.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.782 0.077 9.450 1.00 0.00 H new ATOM 462 N ALA A 29 -5.389 2.154 4.930 1.00 0.00 N ATOM 463 CA ALA A 29 -6.341 1.199 4.388 1.00 0.00 C ATOM 464 C ALA A 29 -5.639 0.179 3.507 1.00 0.00 C ATOM 465 O ALA A 29 -5.950 -1.013 3.549 1.00 0.00 O ATOM 466 CB ALA A 29 -7.384 1.943 3.555 1.00 0.00 C ATOM 0 H ALA A 29 -5.551 3.118 4.640 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.820 0.678 5.217 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.100 1.230 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.907 2.662 4.185 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.890 2.469 2.738 1.00 0.00 H new ATOM 472 N PHE A 30 -4.694 0.661 2.705 1.00 0.00 N ATOM 473 CA PHE A 30 -3.958 -0.199 1.817 1.00 0.00 C ATOM 474 C PHE A 30 -2.977 -1.031 2.609 1.00 0.00 C ATOM 475 O PHE A 30 -2.839 -2.234 2.392 1.00 0.00 O ATOM 476 CB PHE A 30 -3.278 0.654 0.760 1.00 0.00 C ATOM 477 CG PHE A 30 -4.351 1.393 -0.009 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.416 0.677 -0.569 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.309 2.788 -0.132 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.426 1.349 -1.244 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.317 3.453 -0.813 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.375 2.731 -1.368 1.00 0.00 C ATOM 0 H PHE A 30 -4.428 1.645 2.660 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.626 -0.894 1.308 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.589 1.359 1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.689 0.030 0.088 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.452 -0.398 -0.476 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.492 3.345 0.303 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.250 0.798 -1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.284 4.528 -0.914 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.159 3.251 -1.898 1.00 0.00 H new ATOM 492 N ILE A 31 -2.341 -0.382 3.570 1.00 0.00 N ATOM 493 CA ILE A 31 -1.416 -1.057 4.455 1.00 0.00 C ATOM 494 C ILE A 31 -2.193 -2.029 5.334 1.00 0.00 C ATOM 495 O ILE A 31 -1.707 -3.109 5.669 1.00 0.00 O ATOM 496 CB ILE A 31 -0.633 -0.022 5.254 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.309 0.689 4.277 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.192 -0.687 6.367 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.416 2.154 4.637 1.00 0.00 C ATOM 0 H ILE A 31 -2.451 0.615 3.755 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.686 -1.640 3.893 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.322 0.678 5.727 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.295 0.226 4.307 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.062 0.582 3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.740 0.076 6.920 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.475 -1.218 7.046 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.897 -1.391 5.926 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.087 2.652 3.938 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.570 2.615 4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.808 2.252 5.649 1.00 0.00 H new ATOM 511 N ASP A 32 -3.429 -1.652 5.669 1.00 0.00 N ATOM 512 CA ASP A 32 -4.284 -2.537 6.459 1.00 0.00 C ATOM 513 C ASP A 32 -4.492 -3.826 5.670 1.00 0.00 C ATOM 514 O ASP A 32 -4.588 -4.910 6.237 1.00 0.00 O ATOM 515 CB ASP A 32 -5.640 -1.876 6.774 1.00 0.00 C ATOM 516 CG ASP A 32 -5.538 -0.981 8.018 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.935 -1.406 8.993 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.072 0.116 7.981 1.00 0.00 O ATOM 0 H ASP A 32 -3.852 -0.760 5.412 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.801 -2.749 7.413 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.967 -1.283 5.920 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.395 -2.645 6.935 1.00 0.00 H new ATOM 523 N SER A 33 -4.524 -3.685 4.343 1.00 0.00 N ATOM 524 CA SER A 33 -4.674 -4.827 3.450 1.00 0.00 C ATOM 525 C SER A 33 -3.352 -5.600 3.355 1.00 0.00 C ATOM 526 O SER A 33 -3.350 -6.806 3.111 1.00 0.00 O ATOM 527 CB SER A 33 -5.111 -4.357 2.062 1.00 0.00 C ATOM 528 OG SER A 33 -6.242 -3.504 2.186 1.00 0.00 O ATOM 0 H SER A 33 -4.447 -2.787 3.866 1.00 0.00 H new ATOM 0 HA SER A 33 -5.440 -5.490 3.853 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.294 -3.827 1.572 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.356 -5.215 1.436 1.00 0.00 H new ATOM 0 HG SER A 33 -5.968 -2.654 2.590 1.00 0.00 H new ATOM 534 N LEU A 34 -2.224 -4.886 3.536 1.00 0.00 N ATOM 535 CA LEU A 34 -0.890 -5.502 3.460 1.00 0.00 C ATOM 536 C LEU A 34 -0.765 -6.652 4.459 1.00 0.00 C ATOM 537 O LEU A 34 -0.389 -7.766 4.104 1.00 0.00 O ATOM 538 CB LEU A 34 0.194 -4.456 3.832 1.00 0.00 C ATOM 539 CG LEU A 34 1.207 -4.213 2.713 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.585 -5.526 2.021 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.586 -3.216 1.732 1.00 0.00 C ATOM 0 H LEU A 34 -2.212 -3.886 3.735 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.754 -5.869 2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.292 -3.513 4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.722 -4.792 4.725 1.00 0.00 H new ATOM 0 HG LEU A 34 2.131 -3.803 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.307 -5.325 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.025 -6.207 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.692 -5.981 1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.286 -3.021 0.919 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.336 -3.632 1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.365 -2.284 2.252 1.00 0.00 H new ATOM 553 N ARG A 35 -1.076 -6.351 5.716 1.00 0.00 N ATOM 554 CA ARG A 35 -1.003 -7.339 6.792 1.00 0.00 C ATOM 555 C ARG A 35 -2.030 -8.444 6.568 1.00 0.00 C ATOM 556 O ARG A 35 -1.752 -9.622 6.801 1.00 0.00 O ATOM 557 CB ARG A 35 -1.230 -6.650 8.147 1.00 0.00 C ATOM 558 CG ARG A 35 -2.566 -5.899 8.129 1.00 0.00 C ATOM 559 CD ARG A 35 -2.665 -4.953 9.328 1.00 0.00 C ATOM 560 NE ARG A 35 -3.973 -4.299 9.339 1.00 0.00 N ATOM 561 CZ ARG A 35 -5.099 -4.993 9.473 1.00 0.00 C ATOM 562 NH1 ARG A 35 -5.246 -5.819 10.470 1.00 0.00 N ATOM 563 NH2 ARG A 35 -6.056 -4.850 8.603 1.00 0.00 N ATOM 0 H ARG A 35 -1.383 -5.426 6.018 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.012 -7.793 6.793 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.229 -7.391 8.947 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.415 -5.956 8.354 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.659 -5.332 7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.391 -6.611 8.151 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.519 -5.509 10.254 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.875 -4.204 9.278 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.023 -3.285 9.241 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.496 -5.935 11.151 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.111 -6.350 10.569 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.941 -4.206 7.820 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.921 -5.382 8.704 1.00 0.00 H new ATOM 577 N ASP A 36 -3.209 -8.046 6.090 1.00 0.00 N ATOM 578 CA ASP A 36 -4.282 -8.991 5.800 1.00 0.00 C ATOM 579 C ASP A 36 -3.852 -9.936 4.685 1.00 0.00 C ATOM 580 O ASP A 36 -4.192 -11.122 4.682 1.00 0.00 O ATOM 581 CB ASP A 36 -5.544 -8.222 5.381 1.00 0.00 C ATOM 582 CG ASP A 36 -6.103 -7.377 6.538 1.00 0.00 C ATOM 583 OD1 ASP A 36 -5.732 -7.612 7.680 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.905 -6.500 6.260 1.00 0.00 O ATOM 0 H ASP A 36 -3.443 -7.072 5.896 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.499 -9.576 6.693 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.312 -7.574 4.536 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.305 -8.926 5.044 1.00 0.00 H new ATOM 589 N ASP A 37 -3.087 -9.383 3.755 1.00 0.00 N ATOM 590 CA ASP A 37 -2.566 -10.131 2.620 1.00 0.00 C ATOM 591 C ASP A 37 -1.341 -9.420 2.054 1.00 0.00 C ATOM 592 O ASP A 37 -1.461 -8.423 1.341 1.00 0.00 O ATOM 593 CB ASP A 37 -3.638 -10.283 1.535 1.00 0.00 C ATOM 594 CG ASP A 37 -3.168 -11.275 0.467 1.00 0.00 C ATOM 595 OD1 ASP A 37 -2.356 -10.890 -0.361 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.622 -12.406 0.495 1.00 0.00 O ATOM 0 H ASP A 37 -2.810 -8.402 3.766 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.279 -11.127 2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.570 -10.630 1.980 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.844 -9.315 1.078 1.00 0.00 H new ATOM 601 N PRO A 38 -0.169 -9.902 2.374 1.00 0.00 N ATOM 602 CA PRO A 38 1.103 -9.300 1.897 1.00 0.00 C ATOM 603 C PRO A 38 1.420 -9.644 0.444 1.00 0.00 C ATOM 604 O PRO A 38 2.194 -8.946 -0.208 1.00 0.00 O ATOM 605 CB PRO A 38 2.164 -9.879 2.840 1.00 0.00 C ATOM 606 CG PRO A 38 1.458 -10.769 3.813 1.00 0.00 C ATOM 607 CD PRO A 38 0.089 -11.068 3.230 1.00 0.00 C ATOM 0 HA PRO A 38 1.056 -8.211 1.914 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.911 -10.440 2.279 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.691 -9.080 3.362 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.019 -11.690 3.970 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.366 -10.282 4.784 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.088 -11.996 2.658 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.667 -11.172 4.008 1.00 0.00 H new ATOM 615 N SER A 39 0.819 -10.721 -0.054 1.00 0.00 N ATOM 616 CA SER A 39 1.047 -11.155 -1.425 1.00 0.00 C ATOM 617 C SER A 39 0.506 -10.132 -2.413 1.00 0.00 C ATOM 618 O SER A 39 0.985 -10.041 -3.546 1.00 0.00 O ATOM 619 CB SER A 39 0.378 -12.510 -1.664 1.00 0.00 C ATOM 620 OG SER A 39 0.806 -13.032 -2.915 1.00 0.00 O ATOM 0 H SER A 39 0.171 -11.307 0.472 1.00 0.00 H new ATOM 0 HA SER A 39 2.122 -11.251 -1.579 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.635 -13.202 -0.862 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.706 -12.400 -1.655 1.00 0.00 H new ATOM 0 HG SER A 39 0.380 -13.901 -3.070 1.00 0.00 H new ATOM 626 N GLN A 40 -0.510 -9.382 -1.982 1.00 0.00 N ATOM 627 CA GLN A 40 -1.133 -8.387 -2.839 1.00 0.00 C ATOM 628 C GLN A 40 -0.614 -6.979 -2.588 1.00 0.00 C ATOM 629 O GLN A 40 -1.188 -6.040 -3.102 1.00 0.00 O ATOM 630 CB GLN A 40 -2.667 -8.444 -2.695 1.00 0.00 C ATOM 631 CG GLN A 40 -3.111 -7.897 -1.335 1.00 0.00 C ATOM 632 CD GLN A 40 -4.624 -8.050 -1.148 1.00 0.00 C ATOM 633 OE1 GLN A 40 -5.156 -7.677 -0.103 1.00 0.00 O ATOM 634 NE2 GLN A 40 -5.355 -8.576 -2.095 1.00 0.00 N ATOM 0 H GLN A 40 -0.913 -9.448 -1.048 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.860 -8.634 -3.865 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.133 -7.866 -3.493 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.008 -9.473 -2.806 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.587 -8.425 -0.538 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.836 -6.845 -1.255 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.919 -8.887 -2.963 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.362 -8.676 -1.966 1.00 0.00 H new ATOM 643 N SER A 41 0.477 -6.838 -1.824 1.00 0.00 N ATOM 644 CA SER A 41 1.046 -5.535 -1.514 1.00 0.00 C ATOM 645 C SER A 41 1.076 -4.602 -2.728 1.00 0.00 C ATOM 646 O SER A 41 0.795 -3.413 -2.598 1.00 0.00 O ATOM 647 CB SER A 41 2.467 -5.764 -0.987 1.00 0.00 C ATOM 648 OG SER A 41 3.347 -6.045 -2.069 1.00 0.00 O ATOM 0 H SER A 41 0.981 -7.622 -1.410 1.00 0.00 H new ATOM 0 HA SER A 41 0.420 -5.044 -0.768 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.811 -4.881 -0.448 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.472 -6.592 -0.279 1.00 0.00 H new ATOM 0 HG SER A 41 4.253 -6.188 -1.725 1.00 0.00 H new ATOM 654 N ALA A 42 1.386 -5.150 -3.900 1.00 0.00 N ATOM 655 CA ALA A 42 1.430 -4.362 -5.128 1.00 0.00 C ATOM 656 C ALA A 42 0.029 -3.937 -5.568 1.00 0.00 C ATOM 657 O ALA A 42 -0.155 -2.883 -6.174 1.00 0.00 O ATOM 658 CB ALA A 42 2.080 -5.178 -6.236 1.00 0.00 C ATOM 0 H ALA A 42 1.611 -6.137 -4.025 1.00 0.00 H new ATOM 0 HA ALA A 42 2.015 -3.463 -4.931 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.112 -4.588 -7.152 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.095 -5.447 -5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.500 -6.084 -6.409 1.00 0.00 H new ATOM 664 N ASN A 43 -0.948 -4.779 -5.256 1.00 0.00 N ATOM 665 CA ASN A 43 -2.333 -4.522 -5.594 1.00 0.00 C ATOM 666 C ASN A 43 -2.866 -3.390 -4.731 1.00 0.00 C ATOM 667 O ASN A 43 -3.642 -2.558 -5.164 1.00 0.00 O ATOM 668 CB ASN A 43 -3.149 -5.790 -5.367 1.00 0.00 C ATOM 669 CG ASN A 43 -4.459 -5.754 -6.154 1.00 0.00 C ATOM 670 OD1 ASN A 43 -4.910 -4.691 -6.586 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.097 -6.867 -6.368 1.00 0.00 N ATOM 0 H ASN A 43 -0.798 -5.658 -4.761 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.410 -4.231 -6.641 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.565 -6.660 -5.668 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.363 -5.902 -4.304 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.971 -6.861 -6.894 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.723 -7.746 -6.010 1.00 0.00 H new ATOM 678 N LEU A 44 -2.392 -3.387 -3.501 1.00 0.00 N ATOM 679 CA LEU A 44 -2.733 -2.393 -2.506 1.00 0.00 C ATOM 680 C LEU A 44 -2.168 -1.099 -2.984 1.00 0.00 C ATOM 681 O LEU A 44 -2.798 -0.052 -2.895 1.00 0.00 O ATOM 682 CB LEU A 44 -2.148 -2.854 -1.165 1.00 0.00 C ATOM 683 CG LEU A 44 -2.565 -4.317 -1.008 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.021 -4.962 0.247 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.073 -4.404 -1.040 1.00 0.00 C ATOM 0 H LEU A 44 -1.742 -4.095 -3.158 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.806 -2.264 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.063 -2.754 -1.157 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.530 -2.248 -0.343 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.134 -4.874 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.354 -5.999 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.932 -4.931 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.385 -4.421 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.380 -5.444 -0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.489 -3.814 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.440 -4.017 -1.991 1.00 0.00 H new ATOM 697 N LEU A 45 -0.998 -1.232 -3.584 1.00 0.00 N ATOM 698 CA LEU A 45 -0.329 -0.121 -4.207 1.00 0.00 C ATOM 699 C LEU A 45 -1.180 0.344 -5.365 1.00 0.00 C ATOM 700 O LEU A 45 -1.350 1.533 -5.602 1.00 0.00 O ATOM 701 CB LEU A 45 1.013 -0.573 -4.799 1.00 0.00 C ATOM 702 CG LEU A 45 2.178 -0.032 -4.018 1.00 0.00 C ATOM 703 CD1 LEU A 45 1.973 1.473 -3.758 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.230 -0.872 -2.746 1.00 0.00 C ATOM 0 H LEU A 45 -0.492 -2.115 -3.649 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.170 0.662 -3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.057 -1.662 -4.810 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.084 -0.241 -5.835 1.00 0.00 H new ATOM 0 HG LEU A 45 3.130 -0.104 -4.544 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.819 1.863 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.899 2.000 -4.709 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.056 1.622 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.058 -0.536 -2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.294 -0.761 -2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.375 -1.920 -3.008 1.00 0.00 H new ATOM 716 N ALA A 46 -1.695 -0.653 -6.083 1.00 0.00 N ATOM 717 CA ALA A 46 -2.525 -0.421 -7.249 1.00 0.00 C ATOM 718 C ALA A 46 -3.762 0.333 -6.841 1.00 0.00 C ATOM 719 O ALA A 46 -4.132 1.340 -7.441 1.00 0.00 O ATOM 720 CB ALA A 46 -2.942 -1.766 -7.848 1.00 0.00 C ATOM 0 H ALA A 46 -1.545 -1.639 -5.868 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.964 0.157 -7.984 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.566 -1.596 -8.725 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.053 -2.326 -8.138 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.504 -2.335 -7.108 1.00 0.00 H new ATOM 726 N GLU A 47 -4.356 -0.160 -5.773 1.00 0.00 N ATOM 727 CA GLU A 47 -5.520 0.431 -5.195 1.00 0.00 C ATOM 728 C GLU A 47 -5.170 1.800 -4.657 1.00 0.00 C ATOM 729 O GLU A 47 -5.989 2.718 -4.637 1.00 0.00 O ATOM 730 CB GLU A 47 -5.959 -0.465 -4.063 1.00 0.00 C ATOM 731 CG GLU A 47 -6.607 -1.760 -4.593 1.00 0.00 C ATOM 732 CD GLU A 47 -7.732 -1.450 -5.585 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.628 -0.700 -5.230 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.679 -1.970 -6.689 1.00 0.00 O ATOM 0 H GLU A 47 -4.030 -0.994 -5.284 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.315 0.539 -5.933 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.100 -0.714 -3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.669 0.067 -3.430 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.850 -2.376 -5.078 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.003 -2.339 -3.759 1.00 0.00 H new ATOM 741 N ALA A 48 -3.927 1.912 -4.224 1.00 0.00 N ATOM 742 CA ALA A 48 -3.418 3.153 -3.687 1.00 0.00 C ATOM 743 C ALA A 48 -3.305 4.174 -4.793 1.00 0.00 C ATOM 744 O ALA A 48 -3.732 5.314 -4.635 1.00 0.00 O ATOM 745 CB ALA A 48 -2.047 2.931 -3.071 1.00 0.00 C ATOM 0 H ALA A 48 -3.250 1.149 -4.236 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.104 3.514 -2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.672 3.872 -2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.123 2.198 -2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.361 2.563 -3.834 1.00 0.00 H new ATOM 751 N LYS A 49 -2.760 3.741 -5.933 1.00 0.00 N ATOM 752 CA LYS A 49 -2.636 4.627 -7.085 1.00 0.00 C ATOM 753 C LYS A 49 -4.024 5.039 -7.505 1.00 0.00 C ATOM 754 O LYS A 49 -4.260 6.172 -7.913 1.00 0.00 O ATOM 755 CB LYS A 49 -1.955 3.902 -8.234 1.00 0.00 C ATOM 756 CG LYS A 49 -0.448 3.805 -7.951 1.00 0.00 C ATOM 757 CD LYS A 49 0.011 2.360 -8.118 1.00 0.00 C ATOM 758 CE LYS A 49 1.352 2.157 -7.403 1.00 0.00 C ATOM 759 NZ LYS A 49 2.412 2.946 -8.092 1.00 0.00 N ATOM 0 H LYS A 49 -2.404 2.797 -6.079 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.037 5.499 -6.822 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.379 2.905 -8.353 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.128 4.435 -9.169 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.103 4.453 -8.632 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.234 4.151 -6.940 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.737 1.681 -7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.113 2.121 -9.177 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.271 2.469 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.617 1.100 -7.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.341 2.703 -7.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.404 2.725 -9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.232 3.961 -7.957 1.00 0.00 H new ATOM 773 N LYS A 50 -4.939 4.089 -7.362 1.00 0.00 N ATOM 774 CA LYS A 50 -6.337 4.321 -7.687 1.00 0.00 C ATOM 775 C LYS A 50 -6.920 5.364 -6.747 1.00 0.00 C ATOM 776 O LYS A 50 -7.639 6.266 -7.182 1.00 0.00 O ATOM 777 CB LYS A 50 -7.134 3.011 -7.599 1.00 0.00 C ATOM 778 CG LYS A 50 -6.842 2.141 -8.826 1.00 0.00 C ATOM 779 CD LYS A 50 -7.631 0.832 -8.723 1.00 0.00 C ATOM 780 CE LYS A 50 -7.187 -0.129 -9.829 1.00 0.00 C ATOM 781 NZ LYS A 50 -7.688 -1.500 -9.523 1.00 0.00 N ATOM 0 H LYS A 50 -4.736 3.149 -7.022 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.404 4.692 -8.710 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.868 2.473 -6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.201 3.227 -7.541 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.117 2.673 -9.736 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.774 1.931 -8.890 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.471 0.376 -7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.699 1.032 -8.810 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.572 0.205 -10.792 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.100 -0.136 -9.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.069 -2.204 -9.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.690 -1.647 -8.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.656 -1.606 -9.889 1.00 0.00 H new ATOM 795 N LEU A 51 -6.582 5.250 -5.463 1.00 0.00 N ATOM 796 CA LEU A 51 -7.062 6.215 -4.474 1.00 0.00 C ATOM 797 C LEU A 51 -6.371 7.554 -4.674 1.00 0.00 C ATOM 798 O LEU A 51 -7.010 8.605 -4.653 1.00 0.00 O ATOM 799 CB LEU A 51 -6.859 5.693 -3.042 1.00 0.00 C ATOM 800 CG LEU A 51 -8.231 5.325 -2.430 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.176 6.542 -2.436 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.867 4.181 -3.242 1.00 0.00 C ATOM 0 H LEU A 51 -5.987 4.512 -5.087 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.133 6.354 -4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.206 4.820 -3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.368 6.452 -2.433 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.076 5.008 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.135 6.260 -2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.735 7.348 -1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.328 6.880 -3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.834 3.922 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.005 4.501 -4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.213 3.309 -3.216 1.00 0.00 H new ATOM 814 N ASN A 52 -5.064 7.494 -4.902 1.00 0.00 N ATOM 815 CA ASN A 52 -4.279 8.691 -5.154 1.00 0.00 C ATOM 816 C ASN A 52 -4.814 9.396 -6.383 1.00 0.00 C ATOM 817 O ASN A 52 -4.998 10.606 -6.380 1.00 0.00 O ATOM 818 CB ASN A 52 -2.834 8.293 -5.398 1.00 0.00 C ATOM 819 CG ASN A 52 -1.997 9.495 -5.805 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.541 10.243 -4.953 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.773 9.725 -7.069 1.00 0.00 N ATOM 0 H ASN A 52 -4.527 6.627 -4.917 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.342 9.358 -4.294 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.419 7.846 -4.495 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.789 7.534 -6.179 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.215 10.532 -7.350 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.155 9.098 -7.777 1.00 0.00 H new ATOM 828 N ASP A 53 -5.070 8.607 -7.426 1.00 0.00 N ATOM 829 CA ASP A 53 -5.606 9.137 -8.669 1.00 0.00 C ATOM 830 C ASP A 53 -6.945 9.798 -8.397 1.00 0.00 C ATOM 831 O ASP A 53 -7.256 10.863 -8.931 1.00 0.00 O ATOM 832 CB ASP A 53 -5.772 8.016 -9.702 1.00 0.00 C ATOM 833 CG ASP A 53 -6.299 8.594 -11.015 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.501 9.120 -11.774 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.497 8.516 -11.236 1.00 0.00 O ATOM 0 H ASP A 53 -4.913 7.599 -7.430 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.912 9.874 -9.072 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.816 7.520 -9.870 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.461 7.260 -9.324 1.00 0.00 H new ATOM 840 N ALA A 54 -7.710 9.156 -7.530 1.00 0.00 N ATOM 841 CA ALA A 54 -9.007 9.661 -7.130 1.00 0.00 C ATOM 842 C ALA A 54 -8.830 10.971 -6.373 1.00 0.00 C ATOM 843 O ALA A 54 -9.656 11.879 -6.481 1.00 0.00 O ATOM 844 CB ALA A 54 -9.715 8.638 -6.241 1.00 0.00 C ATOM 0 H ALA A 54 -7.449 8.275 -7.087 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.615 9.836 -8.018 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.690 9.026 -5.945 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.847 7.707 -6.792 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.113 8.451 -5.352 1.00 0.00 H new ATOM 850 N GLN A 55 -7.729 11.058 -5.618 1.00 0.00 N ATOM 851 CA GLN A 55 -7.424 12.263 -4.851 1.00 0.00 C ATOM 852 C GLN A 55 -6.550 13.219 -5.664 1.00 0.00 C ATOM 853 O GLN A 55 -6.231 14.321 -5.213 1.00 0.00 O ATOM 854 CB GLN A 55 -6.747 11.875 -3.531 1.00 0.00 C ATOM 855 CG GLN A 55 -7.839 11.533 -2.505 1.00 0.00 C ATOM 856 CD GLN A 55 -7.250 11.437 -1.106 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.563 12.249 -0.236 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.408 10.491 -0.840 1.00 0.00 N ATOM 0 H GLN A 55 -7.040 10.311 -5.524 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.353 12.786 -4.625 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.087 11.021 -3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.129 12.696 -3.167 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.617 12.296 -2.526 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.312 10.588 -2.771 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.150 9.819 -1.563 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.002 10.417 0.093 1.00 0.00 H new ATOM 867 N ALA A 56 -6.177 12.785 -6.870 1.00 0.00 N ATOM 868 CA ALA A 56 -5.351 13.591 -7.763 1.00 0.00 C ATOM 869 C ALA A 56 -6.224 14.445 -8.668 1.00 0.00 C ATOM 870 O ALA A 56 -7.287 14.003 -9.113 1.00 0.00 O ATOM 871 CB ALA A 56 -4.467 12.684 -8.622 1.00 0.00 C ATOM 0 H ALA A 56 -6.437 11.875 -7.249 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.723 14.242 -7.155 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.854 13.295 -9.285 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.821 12.089 -7.977 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.095 12.021 -9.217 1.00 0.00 H new