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 26 GLN : amide:sc= -9.78! K(o=-17!,f=-2) USER MOD Set 1.2: A 55 GLN : amide:sc= -7.32! K(o=-17!,f=-2) USER MOD Set 2.1: A 21 ASN : amide:sc= -2.56 K(o=-5.2,f=-1.9) USER MOD Set 2.2: A 52 ASN : amide:sc= -2.62 K(o=-5.2,f=-10!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.296 USER MOD Single : A 18 ASN : amide:sc= -2.51 K(o=-2.5,f=-1.9) USER MOD Single : A 23 ASN : amide:sc= -2.49 K(o=-2.5,f=-0.26) USER MOD Single : A 28 LYS NZ :NH3+ -135:sc= -1.21 (180deg=-1.74!) USER MOD Single : A 33 SER OG : rot 71:sc= 0.957 USER MOD Single : A 39 SER OG : rot 89:sc= 0.0046 USER MOD Single : A 40 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.08) USER MOD Single : A 41 SER OG : rot -88:sc= 0.28 USER MOD Single : A 43 ASN : amide:sc= -0.0337 K(o=-0.034,f=-1.7) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -120:sc= 0.762 (180deg=-0.0406) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.538 -2.708 2.271 1.00 0.00 N ATOM 165 CA TRP A 11 7.680 -2.406 0.871 1.00 0.00 C ATOM 166 C TRP A 11 6.470 -1.659 0.323 1.00 0.00 C ATOM 167 O TRP A 11 6.603 -0.578 -0.224 1.00 0.00 O ATOM 168 CB TRP A 11 7.823 -3.724 0.102 1.00 0.00 C ATOM 169 CG TRP A 11 8.313 -3.429 -1.252 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.590 -3.177 -1.542 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.566 -3.339 -2.489 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.688 -2.894 -2.895 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.461 -2.998 -3.525 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.210 -3.514 -2.804 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.024 -2.833 -4.839 1.00 0.00 C ATOM 176 CZ3 TRP A 11 5.764 -3.353 -4.125 1.00 0.00 C ATOM 177 CH2 TRP A 11 6.669 -3.012 -5.141 1.00 0.00 C ATOM 0 HA TRP A 11 8.557 -1.770 0.749 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.515 -4.389 0.618 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.863 -4.239 0.053 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.411 -3.191 -0.840 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.556 -2.641 -3.367 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.507 -3.774 -2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.725 -2.569 -5.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.719 -3.492 -4.360 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.321 -2.888 -6.156 1.00 0.00 H new ATOM 188 N ALA A 12 5.286 -2.223 0.473 1.00 0.00 N ATOM 189 CA ALA A 12 4.101 -1.545 -0.028 1.00 0.00 C ATOM 190 C ALA A 12 3.716 -0.332 0.806 1.00 0.00 C ATOM 191 O ALA A 12 3.154 0.624 0.294 1.00 0.00 O ATOM 192 CB ALA A 12 2.926 -2.489 -0.122 1.00 0.00 C ATOM 0 H ALA A 12 5.118 -3.123 0.924 1.00 0.00 H new ATOM 0 HA ALA A 12 4.361 -1.192 -1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.056 -1.951 -0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.170 -3.307 -0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.703 -2.891 0.866 1.00 0.00 H new ATOM 198 N THR A 13 3.971 -0.399 2.106 1.00 0.00 N ATOM 199 CA THR A 13 3.564 0.687 2.994 1.00 0.00 C ATOM 200 C THR A 13 4.192 1.994 2.582 1.00 0.00 C ATOM 201 O THR A 13 3.483 2.984 2.450 1.00 0.00 O ATOM 202 CB THR A 13 3.907 0.372 4.459 1.00 0.00 C ATOM 203 OG1 THR A 13 3.143 -0.745 4.885 1.00 0.00 O ATOM 204 CG2 THR A 13 3.579 1.581 5.354 1.00 0.00 C ATOM 0 H THR A 13 4.448 -1.176 2.564 1.00 0.00 H new ATOM 0 HA THR A 13 2.482 0.783 2.909 1.00 0.00 H new ATOM 0 HB THR A 13 4.971 0.150 4.537 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.359 -0.952 5.818 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.826 1.345 6.389 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.162 2.443 5.029 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.516 1.812 5.279 1.00 0.00 H new ATOM 212 N TRP A 14 5.498 1.993 2.346 1.00 0.00 N ATOM 213 CA TRP A 14 6.171 3.208 1.921 1.00 0.00 C ATOM 214 C TRP A 14 5.732 3.567 0.476 1.00 0.00 C ATOM 215 O TRP A 14 5.542 4.743 0.169 1.00 0.00 O ATOM 216 CB TRP A 14 7.707 3.047 2.065 1.00 0.00 C ATOM 217 CG TRP A 14 8.338 3.281 0.744 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.557 4.483 0.169 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.746 2.290 -0.201 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.043 4.274 -1.104 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.181 2.930 -1.371 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.770 0.901 -0.150 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.609 2.205 -2.462 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.206 0.167 -1.244 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.617 0.815 -2.402 1.00 0.00 C ATOM 0 H TRP A 14 6.102 1.177 2.440 1.00 0.00 H new ATOM 0 HA TRP A 14 5.884 4.041 2.562 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.093 3.755 2.798 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.949 2.048 2.427 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.381 5.445 0.628 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.271 5.018 -1.763 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.448 0.391 0.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.936 2.712 -3.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.226 -0.912 -1.195 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.943 0.240 -3.256 1.00 0.00 H new ATOM 236 N GLU A 15 5.577 2.549 -0.405 1.00 0.00 N ATOM 237 CA GLU A 15 5.171 2.792 -1.798 1.00 0.00 C ATOM 238 C GLU A 15 3.840 3.532 -1.861 1.00 0.00 C ATOM 239 O GLU A 15 3.687 4.522 -2.578 1.00 0.00 O ATOM 240 CB GLU A 15 4.955 1.438 -2.475 1.00 0.00 C ATOM 241 CG GLU A 15 6.271 0.708 -2.693 1.00 0.00 C ATOM 242 CD GLU A 15 6.886 1.073 -4.046 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.083 2.252 -4.293 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.162 0.164 -4.811 1.00 0.00 O ATOM 0 H GLU A 15 5.726 1.567 -0.174 1.00 0.00 H new ATOM 0 HA GLU A 15 5.946 3.385 -2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.295 0.825 -1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.456 1.584 -3.433 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.967 0.961 -1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.106 -0.368 -2.644 1.00 0.00 H new ATOM 251 N ILE A 16 2.901 3.030 -1.094 1.00 0.00 N ATOM 252 CA ILE A 16 1.562 3.593 -1.003 1.00 0.00 C ATOM 253 C ILE A 16 1.636 4.949 -0.334 1.00 0.00 C ATOM 254 O ILE A 16 1.030 5.917 -0.780 1.00 0.00 O ATOM 255 CB ILE A 16 0.741 2.576 -0.211 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.736 1.300 -1.060 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.703 3.055 0.070 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.054 0.183 -0.300 1.00 0.00 C ATOM 0 H ILE A 16 3.041 2.209 -0.506 1.00 0.00 H new ATOM 0 HA ILE A 16 1.095 3.762 -1.973 1.00 0.00 H new ATOM 0 HB ILE A 16 1.182 2.419 0.773 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.218 1.481 -2.002 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.758 1.013 -1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.236 2.291 0.635 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.674 3.979 0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.218 3.233 -0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.053 -0.722 -0.907 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.590 -0.005 0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.973 0.470 -0.075 1.00 0.00 H new ATOM 270 N PHE A 17 2.424 5.004 0.719 1.00 0.00 N ATOM 271 CA PHE A 17 2.632 6.250 1.453 1.00 0.00 C ATOM 272 C PHE A 17 3.318 7.310 0.585 1.00 0.00 C ATOM 273 O PHE A 17 3.261 8.502 0.898 1.00 0.00 O ATOM 274 CB PHE A 17 3.504 5.982 2.681 1.00 0.00 C ATOM 275 CG PHE A 17 2.687 5.953 3.956 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.626 6.856 4.166 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.009 5.016 4.944 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.901 6.806 5.363 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.281 4.966 6.132 1.00 0.00 C ATOM 280 CZ PHE A 17 1.226 5.861 6.345 1.00 0.00 C ATOM 0 H PHE A 17 2.935 4.204 1.092 1.00 0.00 H new ATOM 0 HA PHE A 17 1.653 6.626 1.751 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.021 5.030 2.559 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.270 6.753 2.758 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.373 7.583 3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.826 4.328 4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.089 7.498 5.530 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.531 4.237 6.888 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.663 5.823 7.266 1.00 0.00 H new ATOM 290 N ASN A 18 3.970 6.873 -0.494 1.00 0.00 N ATOM 291 CA ASN A 18 4.673 7.794 -1.389 1.00 0.00 C ATOM 292 C ASN A 18 3.719 8.375 -2.421 1.00 0.00 C ATOM 293 O ASN A 18 4.149 8.957 -3.422 1.00 0.00 O ATOM 294 CB ASN A 18 5.837 7.072 -2.084 1.00 0.00 C ATOM 295 CG ASN A 18 7.071 7.067 -1.185 1.00 0.00 C ATOM 296 OD1 ASN A 18 6.963 7.228 0.033 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.249 6.899 -1.717 1.00 0.00 N ATOM 0 H ASN A 18 4.026 5.892 -0.768 1.00 0.00 H new ATOM 0 HA ASN A 18 5.073 8.615 -0.794 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.548 6.048 -2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.068 7.566 -3.028 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.080 6.901 -1.126 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.339 6.766 -2.724 1.00 0.00 H new ATOM 304 N LEU A 19 2.422 8.233 -2.164 1.00 0.00 N ATOM 305 CA LEU A 19 1.421 8.758 -3.062 1.00 0.00 C ATOM 306 C LEU A 19 1.127 10.193 -2.697 1.00 0.00 C ATOM 307 O LEU A 19 0.816 10.487 -1.539 1.00 0.00 O ATOM 308 CB LEU A 19 0.153 7.920 -2.990 1.00 0.00 C ATOM 309 CG LEU A 19 0.363 6.580 -3.710 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.977 5.914 -3.974 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.063 6.794 -5.042 1.00 0.00 C ATOM 0 H LEU A 19 2.049 7.759 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 19 1.797 8.717 -4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.117 7.744 -1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.676 8.461 -3.447 1.00 0.00 H new ATOM 0 HG LEU A 19 0.977 5.947 -3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.817 4.965 -4.485 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.487 5.735 -3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.589 6.564 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.203 5.833 -5.538 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.455 7.442 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.034 7.260 -4.872 1.00 0.00 H new ATOM 323 N PRO A 20 1.264 11.101 -3.631 1.00 0.00 N ATOM 324 CA PRO A 20 1.055 12.527 -3.348 1.00 0.00 C ATOM 325 C PRO A 20 -0.403 12.949 -3.134 1.00 0.00 C ATOM 326 O PRO A 20 -0.652 14.146 -2.961 1.00 0.00 O ATOM 327 CB PRO A 20 1.657 13.269 -4.555 1.00 0.00 C ATOM 328 CG PRO A 20 2.186 12.229 -5.491 1.00 0.00 C ATOM 329 CD PRO A 20 1.631 10.882 -5.041 1.00 0.00 C ATOM 0 HA PRO A 20 1.530 12.770 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.901 13.881 -5.047 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.454 13.941 -4.236 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.883 12.446 -6.515 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.276 12.219 -5.476 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.767 10.587 -5.637 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.374 10.090 -5.142 1.00 0.00 H new ATOM 337 N ASN A 21 -1.374 12.016 -3.159 1.00 0.00 N ATOM 338 CA ASN A 21 -2.762 12.421 -2.983 1.00 0.00 C ATOM 339 C ASN A 21 -3.457 11.605 -1.893 1.00 0.00 C ATOM 340 O ASN A 21 -4.623 11.858 -1.588 1.00 0.00 O ATOM 341 CB ASN A 21 -3.503 12.284 -4.317 1.00 0.00 C ATOM 342 CG ASN A 21 -2.741 12.998 -5.434 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.325 14.145 -5.275 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.536 12.383 -6.564 1.00 0.00 N ATOM 0 H ASN A 21 -1.223 11.016 -3.295 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.779 13.462 -2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.621 11.230 -4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.505 12.704 -4.227 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.031 12.852 -7.316 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.880 11.432 -6.697 1.00 0.00 H new ATOM 351 N LEU A 22 -2.747 10.641 -1.291 1.00 0.00 N ATOM 352 CA LEU A 22 -3.337 9.831 -0.231 1.00 0.00 C ATOM 353 C LEU A 22 -3.462 10.590 1.078 1.00 0.00 C ATOM 354 O LEU A 22 -2.856 11.642 1.285 1.00 0.00 O ATOM 355 CB LEU A 22 -2.481 8.606 0.070 1.00 0.00 C ATOM 356 CG LEU A 22 -2.536 7.577 -1.055 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.786 6.312 -0.612 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.986 7.211 -1.356 1.00 0.00 C ATOM 0 H LEU A 22 -1.780 10.410 -1.519 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.323 9.550 -0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.448 8.916 0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.820 8.146 0.998 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.076 7.997 -1.949 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.820 5.571 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.748 6.562 -0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.257 5.904 0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.016 6.476 -2.160 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.448 6.791 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.531 8.104 -1.660 1.00 0.00 H new ATOM 370 N ASN A 23 -4.223 9.971 1.967 1.00 0.00 N ATOM 371 CA ASN A 23 -4.447 10.456 3.307 1.00 0.00 C ATOM 372 C ASN A 23 -4.098 9.314 4.254 1.00 0.00 C ATOM 373 O ASN A 23 -4.199 8.142 3.872 1.00 0.00 O ATOM 374 CB ASN A 23 -5.912 10.867 3.475 1.00 0.00 C ATOM 375 CG ASN A 23 -6.171 11.364 4.891 1.00 0.00 C ATOM 376 OD1 ASN A 23 -5.549 12.324 5.344 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.059 10.754 5.619 1.00 0.00 N ATOM 0 H ASN A 23 -4.710 9.098 1.766 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.833 11.332 3.519 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.160 11.650 2.758 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.561 10.018 3.257 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.243 11.071 6.571 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.572 9.959 5.238 1.00 0.00 H new ATOM 384 N GLY A 24 -3.676 9.646 5.469 1.00 0.00 N ATOM 385 CA GLY A 24 -3.304 8.631 6.453 1.00 0.00 C ATOM 386 C GLY A 24 -4.356 7.526 6.547 1.00 0.00 C ATOM 387 O GLY A 24 -4.034 6.397 6.899 1.00 0.00 O ATOM 0 H GLY A 24 -3.582 10.607 5.798 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.342 8.196 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.179 9.099 7.429 1.00 0.00 H new ATOM 391 N VAL A 25 -5.608 7.859 6.218 1.00 0.00 N ATOM 392 CA VAL A 25 -6.694 6.885 6.263 1.00 0.00 C ATOM 393 C VAL A 25 -6.596 5.898 5.100 1.00 0.00 C ATOM 394 O VAL A 25 -6.688 4.686 5.300 1.00 0.00 O ATOM 395 CB VAL A 25 -8.042 7.615 6.207 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.183 6.590 6.170 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.190 8.493 7.455 1.00 0.00 C ATOM 0 H VAL A 25 -5.890 8.793 5.919 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.615 6.325 7.195 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.084 8.234 5.311 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.139 7.111 6.130 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.077 5.959 5.288 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.145 5.970 7.066 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.146 9.015 7.421 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.149 7.868 8.347 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.380 9.222 7.485 1.00 0.00 H new ATOM 407 N GLN A 26 -6.424 6.430 3.888 1.00 0.00 N ATOM 408 CA GLN A 26 -6.335 5.608 2.692 1.00 0.00 C ATOM 409 C GLN A 26 -5.081 4.771 2.694 1.00 0.00 C ATOM 410 O GLN A 26 -5.134 3.575 2.405 1.00 0.00 O ATOM 411 CB GLN A 26 -6.359 6.524 1.480 1.00 0.00 C ATOM 412 CG GLN A 26 -7.720 7.234 1.439 1.00 0.00 C ATOM 413 CD GLN A 26 -7.561 8.747 1.311 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.463 9.495 1.682 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.472 9.247 0.809 1.00 0.00 N ATOM 0 H GLN A 26 -6.344 7.432 3.715 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.181 4.921 2.663 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.552 7.254 1.540 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.203 5.950 0.567 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.303 6.856 0.599 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.280 7.002 2.345 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.722 8.629 0.500 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.367 10.258 0.724 1.00 0.00 H new ATOM 424 N VAL A 27 -3.956 5.389 3.036 1.00 0.00 N ATOM 425 CA VAL A 27 -2.707 4.654 3.074 1.00 0.00 C ATOM 426 C VAL A 27 -2.836 3.512 4.062 1.00 0.00 C ATOM 427 O VAL A 27 -2.587 2.368 3.718 1.00 0.00 O ATOM 428 CB VAL A 27 -1.558 5.567 3.508 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.258 4.755 3.480 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.455 6.764 2.554 1.00 0.00 C ATOM 0 H VAL A 27 -3.887 6.376 3.285 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.492 4.270 2.077 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.737 5.944 4.515 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.574 5.389 3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.342 3.910 4.164 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.080 4.387 2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.635 7.410 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.268 6.407 1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.388 7.326 2.574 1.00 0.00 H new ATOM 440 N LYS A 28 -3.280 3.849 5.269 1.00 0.00 N ATOM 441 CA LYS A 28 -3.492 2.870 6.330 1.00 0.00 C ATOM 442 C LYS A 28 -4.419 1.782 5.852 1.00 0.00 C ATOM 443 O LYS A 28 -4.242 0.632 6.206 1.00 0.00 O ATOM 444 CB LYS A 28 -4.080 3.522 7.588 1.00 0.00 C ATOM 445 CG LYS A 28 -2.967 4.204 8.409 1.00 0.00 C ATOM 446 CD LYS A 28 -2.037 3.159 9.062 1.00 0.00 C ATOM 447 CE LYS A 28 -2.844 2.152 9.901 1.00 0.00 C ATOM 448 NZ LYS A 28 -3.168 0.953 9.073 1.00 0.00 N ATOM 0 H LYS A 28 -3.503 4.807 5.539 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.521 2.444 6.585 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.835 4.256 7.306 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.580 2.768 8.196 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.384 4.860 7.762 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.413 4.831 9.181 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.479 2.630 8.289 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.306 3.662 9.695 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.272 1.855 10.780 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.762 2.617 10.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.165 0.693 9.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.005 1.170 8.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.560 0.159 9.359 1.00 0.00 H new ATOM 462 N ALA A 29 -5.389 2.153 5.028 1.00 0.00 N ATOM 463 CA ALA A 29 -6.319 1.187 4.483 1.00 0.00 C ATOM 464 C ALA A 29 -5.548 0.194 3.630 1.00 0.00 C ATOM 465 O ALA A 29 -5.774 -1.015 3.703 1.00 0.00 O ATOM 466 CB ALA A 29 -7.369 1.898 3.636 1.00 0.00 C ATOM 0 H ALA A 29 -5.548 3.114 4.726 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.824 0.662 5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.066 1.165 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.913 2.611 4.255 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.880 2.427 2.818 1.00 0.00 H new ATOM 472 N PHE A 30 -4.607 0.719 2.841 1.00 0.00 N ATOM 473 CA PHE A 30 -3.783 -0.102 2.014 1.00 0.00 C ATOM 474 C PHE A 30 -2.773 -0.822 2.895 1.00 0.00 C ATOM 475 O PHE A 30 -2.487 -2.001 2.685 1.00 0.00 O ATOM 476 CB PHE A 30 -3.143 0.759 0.933 1.00 0.00 C ATOM 477 CG PHE A 30 -4.252 1.434 0.140 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.315 0.666 -0.361 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.240 2.821 -0.073 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.347 1.278 -1.063 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.279 3.425 -0.773 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.332 2.653 -1.268 1.00 0.00 C ATOM 0 H PHE A 30 -4.412 1.718 2.772 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.364 -0.867 1.499 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.488 1.506 1.381 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.525 0.147 0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.331 -0.402 -0.201 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.425 3.419 0.306 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.162 0.684 -1.450 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.271 4.493 -0.934 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.137 3.125 -1.812 1.00 0.00 H new ATOM 492 N ILE A 31 -2.288 -0.118 3.932 1.00 0.00 N ATOM 493 CA ILE A 31 -1.368 -0.720 4.886 1.00 0.00 C ATOM 494 C ILE A 31 -2.119 -1.849 5.608 1.00 0.00 C ATOM 495 O ILE A 31 -1.541 -2.883 5.950 1.00 0.00 O ATOM 496 CB ILE A 31 -0.854 0.291 5.950 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.300 1.620 5.345 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.267 -0.374 6.757 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.290 1.435 3.954 1.00 0.00 C ATOM 0 H ILE A 31 -2.520 0.857 4.122 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.498 -1.082 4.337 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.711 0.555 6.569 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.103 2.355 5.299 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.465 2.024 6.008 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.638 0.324 7.508 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.119 -1.266 7.250 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.081 -0.653 6.088 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.659 2.392 3.585 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.113 0.722 4.000 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.479 1.058 3.280 1.00 0.00 H new ATOM 511 N ASP A 32 -3.426 -1.631 5.826 1.00 0.00 N ATOM 512 CA ASP A 32 -4.271 -2.620 6.489 1.00 0.00 C ATOM 513 C ASP A 32 -4.429 -3.844 5.602 1.00 0.00 C ATOM 514 O ASP A 32 -4.488 -4.972 6.084 1.00 0.00 O ATOM 515 CB ASP A 32 -5.651 -2.020 6.828 1.00 0.00 C ATOM 516 CG ASP A 32 -5.555 -1.069 8.029 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.852 -1.392 8.975 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.201 -0.034 7.991 1.00 0.00 O ATOM 0 H ASP A 32 -3.914 -0.778 5.551 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.792 -2.918 7.422 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.040 -1.482 5.964 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.356 -2.821 7.049 1.00 0.00 H new ATOM 523 N SER A 33 -4.477 -3.607 4.299 1.00 0.00 N ATOM 524 CA SER A 33 -4.598 -4.691 3.337 1.00 0.00 C ATOM 525 C SER A 33 -3.293 -5.494 3.287 1.00 0.00 C ATOM 526 O SER A 33 -3.302 -6.695 3.014 1.00 0.00 O ATOM 527 CB SER A 33 -4.925 -4.127 1.958 1.00 0.00 C ATOM 528 OG SER A 33 -6.042 -3.252 2.055 1.00 0.00 O ATOM 0 H SER A 33 -4.434 -2.676 3.885 1.00 0.00 H new ATOM 0 HA SER A 33 -5.406 -5.354 3.646 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.064 -3.591 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.145 -4.939 1.264 1.00 0.00 H new ATOM 0 HG SER A 33 -5.777 -2.435 2.527 1.00 0.00 H new ATOM 534 N LEU A 34 -2.171 -4.804 3.543 1.00 0.00 N ATOM 535 CA LEU A 34 -0.844 -5.436 3.519 1.00 0.00 C ATOM 536 C LEU A 34 -0.776 -6.601 4.507 1.00 0.00 C ATOM 537 O LEU A 34 -0.408 -7.716 4.148 1.00 0.00 O ATOM 538 CB LEU A 34 0.237 -4.404 3.936 1.00 0.00 C ATOM 539 CG LEU A 34 1.238 -4.102 2.815 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.637 -5.379 2.066 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.592 -3.088 1.873 1.00 0.00 C ATOM 0 H LEU A 34 -2.157 -3.809 3.769 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.668 -5.798 2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.250 -3.478 4.240 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.776 -4.781 4.805 1.00 0.00 H new ATOM 0 HG LEU A 34 2.155 -3.690 3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.348 -5.131 1.277 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.097 -6.080 2.762 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.750 -5.834 1.625 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.282 -2.853 1.063 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.324 -3.509 1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.356 -2.178 2.424 1.00 0.00 H new ATOM 553 N ARG A 35 -1.134 -6.314 5.755 1.00 0.00 N ATOM 554 CA ARG A 35 -1.121 -7.324 6.815 1.00 0.00 C ATOM 555 C ARG A 35 -2.166 -8.394 6.534 1.00 0.00 C ATOM 556 O ARG A 35 -1.928 -9.578 6.758 1.00 0.00 O ATOM 557 CB ARG A 35 -1.359 -6.660 8.181 1.00 0.00 C ATOM 558 CG ARG A 35 -2.649 -5.836 8.137 1.00 0.00 C ATOM 559 CD ARG A 35 -2.741 -4.922 9.359 1.00 0.00 C ATOM 560 NE ARG A 35 -4.034 -4.242 9.367 1.00 0.00 N ATOM 561 CZ ARG A 35 -5.173 -4.913 9.506 1.00 0.00 C ATOM 562 NH1 ARG A 35 -5.439 -5.527 10.623 1.00 0.00 N ATOM 563 NH2 ARG A 35 -6.019 -4.960 8.519 1.00 0.00 N ATOM 0 H ARG A 35 -1.438 -5.389 6.060 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.143 -7.805 6.838 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.428 -7.421 8.959 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.515 -6.019 8.436 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.675 -5.239 7.226 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.512 -6.501 8.107 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.620 -5.505 10.272 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.934 -4.190 9.339 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.063 -3.228 9.263 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.773 -5.494 11.394 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.314 -6.041 10.727 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.807 -4.483 7.643 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.894 -5.474 8.621 1.00 0.00 H new ATOM 577 N ASP A 36 -3.312 -7.966 6.010 1.00 0.00 N ATOM 578 CA ASP A 36 -4.383 -8.894 5.661 1.00 0.00 C ATOM 579 C ASP A 36 -3.889 -9.874 4.601 1.00 0.00 C ATOM 580 O ASP A 36 -4.247 -11.054 4.603 1.00 0.00 O ATOM 581 CB ASP A 36 -5.596 -8.111 5.137 1.00 0.00 C ATOM 582 CG ASP A 36 -6.229 -7.252 6.242 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.006 -7.534 7.412 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.931 -6.315 5.898 1.00 0.00 O ATOM 0 H ASP A 36 -3.522 -6.986 5.819 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.681 -9.454 6.547 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.289 -7.472 4.309 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.338 -8.806 4.745 1.00 0.00 H new ATOM 589 N ASP A 37 -3.040 -9.358 3.719 1.00 0.00 N ATOM 590 CA ASP A 37 -2.443 -10.146 2.648 1.00 0.00 C ATOM 591 C ASP A 37 -1.305 -9.359 2.004 1.00 0.00 C ATOM 592 O ASP A 37 -1.540 -8.433 1.222 1.00 0.00 O ATOM 593 CB ASP A 37 -3.489 -10.528 1.592 1.00 0.00 C ATOM 594 CG ASP A 37 -3.006 -11.741 0.786 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.876 -11.715 0.317 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.772 -12.680 0.650 1.00 0.00 O ATOM 0 H ASP A 37 -2.746 -8.381 3.727 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.049 -11.067 3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.438 -10.758 2.076 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.667 -9.685 0.924 1.00 0.00 H new ATOM 601 N PRO A 38 -0.081 -9.698 2.334 1.00 0.00 N ATOM 602 CA PRO A 38 1.118 -9.006 1.798 1.00 0.00 C ATOM 603 C PRO A 38 1.396 -9.328 0.334 1.00 0.00 C ATOM 604 O PRO A 38 2.069 -8.561 -0.355 1.00 0.00 O ATOM 605 CB PRO A 38 2.264 -9.473 2.695 1.00 0.00 C ATOM 606 CG PRO A 38 1.683 -10.390 3.719 1.00 0.00 C ATOM 607 CD PRO A 38 0.295 -10.782 3.252 1.00 0.00 C ATOM 0 HA PRO A 38 0.981 -7.925 1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.026 -9.986 2.108 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.749 -8.622 3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.309 -11.274 3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.635 -9.897 4.690 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.300 -11.749 2.749 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.402 -10.860 4.087 1.00 0.00 H new ATOM 615 N SER A 39 0.860 -10.452 -0.139 1.00 0.00 N ATOM 616 CA SER A 39 1.042 -10.850 -1.532 1.00 0.00 C ATOM 617 C SER A 39 0.392 -9.810 -2.431 1.00 0.00 C ATOM 618 O SER A 39 0.766 -9.644 -3.594 1.00 0.00 O ATOM 619 CB SER A 39 0.406 -12.221 -1.783 1.00 0.00 C ATOM 620 OG SER A 39 0.739 -13.100 -0.715 1.00 0.00 O ATOM 0 H SER A 39 0.301 -11.098 0.418 1.00 0.00 H new ATOM 0 HA SER A 39 2.108 -10.918 -1.751 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.677 -12.123 -1.863 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.760 -12.630 -2.729 1.00 0.00 H new ATOM 0 HG SER A 39 0.066 -13.023 -0.006 1.00 0.00 H new ATOM 626 N GLN A 40 -0.597 -9.124 -1.865 1.00 0.00 N ATOM 627 CA GLN A 40 -1.339 -8.100 -2.577 1.00 0.00 C ATOM 628 C GLN A 40 -0.641 -6.760 -2.547 1.00 0.00 C ATOM 629 O GLN A 40 -1.127 -5.835 -3.163 1.00 0.00 O ATOM 630 CB GLN A 40 -2.735 -7.929 -1.956 1.00 0.00 C ATOM 631 CG GLN A 40 -3.420 -9.287 -1.783 1.00 0.00 C ATOM 632 CD GLN A 40 -3.537 -10.008 -3.124 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.069 -9.453 -4.087 1.00 0.00 O ATOM 634 NE2 GLN A 40 -3.064 -11.217 -3.246 1.00 0.00 N ATOM 0 H GLN A 40 -0.902 -9.265 -0.902 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.413 -8.431 -3.613 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.650 -7.433 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.345 -7.287 -2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.852 -9.900 -1.083 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.411 -9.147 -1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.624 -11.675 -2.448 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.134 -11.704 -4.139 1.00 0.00 H new ATOM 643 N SER A 41 0.479 -6.654 -1.835 1.00 0.00 N ATOM 644 CA SER A 41 1.187 -5.383 -1.695 1.00 0.00 C ATOM 645 C SER A 41 1.188 -4.563 -2.984 1.00 0.00 C ATOM 646 O SER A 41 0.954 -3.361 -2.936 1.00 0.00 O ATOM 647 CB SER A 41 2.633 -5.680 -1.280 1.00 0.00 C ATOM 648 OG SER A 41 3.207 -6.596 -2.206 1.00 0.00 O ATOM 0 H SER A 41 0.917 -7.434 -1.345 1.00 0.00 H new ATOM 0 HA SER A 41 0.669 -4.790 -0.941 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.214 -4.758 -1.255 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.657 -6.099 -0.274 1.00 0.00 H new ATOM 0 HG SER A 41 3.015 -7.514 -1.920 1.00 0.00 H new ATOM 654 N ALA A 42 1.397 -5.209 -4.121 1.00 0.00 N ATOM 655 CA ALA A 42 1.384 -4.513 -5.400 1.00 0.00 C ATOM 656 C ALA A 42 -0.031 -4.054 -5.766 1.00 0.00 C ATOM 657 O ALA A 42 -0.225 -2.999 -6.370 1.00 0.00 O ATOM 658 CB ALA A 42 1.909 -5.447 -6.478 1.00 0.00 C ATOM 0 H ALA A 42 1.577 -6.211 -4.185 1.00 0.00 H new ATOM 0 HA ALA A 42 2.018 -3.630 -5.322 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.902 -4.933 -7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.928 -5.748 -6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.274 -6.331 -6.535 1.00 0.00 H new ATOM 664 N ASN A 43 -1.006 -4.862 -5.379 1.00 0.00 N ATOM 665 CA ASN A 43 -2.406 -4.574 -5.622 1.00 0.00 C ATOM 666 C ASN A 43 -2.858 -3.427 -4.728 1.00 0.00 C ATOM 667 O ASN A 43 -3.602 -2.553 -5.135 1.00 0.00 O ATOM 668 CB ASN A 43 -3.238 -5.820 -5.337 1.00 0.00 C ATOM 669 CG ASN A 43 -4.621 -5.726 -5.981 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.056 -4.651 -6.398 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.337 -6.806 -6.087 1.00 0.00 N ATOM 0 H ASN A 43 -0.845 -5.740 -4.885 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.542 -4.284 -6.664 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.718 -6.701 -5.714 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.344 -5.950 -4.260 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.261 -6.765 -6.516 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.974 -7.694 -5.741 1.00 0.00 H new ATOM 678 N LEU A 44 -2.360 -3.454 -3.502 1.00 0.00 N ATOM 679 CA LEU A 44 -2.646 -2.437 -2.505 1.00 0.00 C ATOM 680 C LEU A 44 -2.084 -1.152 -3.029 1.00 0.00 C ATOM 681 O LEU A 44 -2.702 -0.100 -2.937 1.00 0.00 O ATOM 682 CB LEU A 44 -2.015 -2.866 -1.172 1.00 0.00 C ATOM 683 CG LEU A 44 -2.430 -4.319 -0.923 1.00 0.00 C ATOM 684 CD1 LEU A 44 -1.948 -4.848 0.405 1.00 0.00 C ATOM 685 CD2 LEU A 44 -3.935 -4.451 -1.023 1.00 0.00 C ATOM 0 H LEU A 44 -1.739 -4.191 -3.168 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.713 -2.306 -2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.929 -2.777 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.356 -2.224 -0.360 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.953 -4.924 -1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.273 -5.882 0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.860 -4.803 0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.363 -4.242 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.222 -5.487 -0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.407 -3.810 -0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.261 -4.150 -2.019 1.00 0.00 H new ATOM 697 N LEU A 45 -0.936 -1.303 -3.670 1.00 0.00 N ATOM 698 CA LEU A 45 -0.280 -0.208 -4.344 1.00 0.00 C ATOM 699 C LEU A 45 -1.203 0.287 -5.431 1.00 0.00 C ATOM 700 O LEU A 45 -1.390 1.476 -5.626 1.00 0.00 O ATOM 701 CB LEU A 45 0.973 -0.725 -5.054 1.00 0.00 C ATOM 702 CG LEU A 45 2.249 -0.196 -4.461 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.159 1.323 -4.236 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.450 -0.986 -3.183 1.00 0.00 C ATOM 0 H LEU A 45 -0.437 -2.191 -3.734 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.031 0.568 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.984 -1.814 -5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.927 -0.448 -6.107 1.00 0.00 H new ATOM 0 HG LEU A 45 3.108 -0.323 -5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.094 1.683 -3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.982 1.822 -5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.338 1.542 -3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.365 -0.656 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.602 -0.824 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.528 -2.047 -3.420 1.00 0.00 H new ATOM 716 N ALA A 46 -1.761 -0.693 -6.136 1.00 0.00 N ATOM 717 CA ALA A 46 -2.664 -0.450 -7.248 1.00 0.00 C ATOM 718 C ALA A 46 -3.876 0.303 -6.765 1.00 0.00 C ATOM 719 O ALA A 46 -4.292 1.304 -7.350 1.00 0.00 O ATOM 720 CB ALA A 46 -3.120 -1.791 -7.823 1.00 0.00 C ATOM 0 H ALA A 46 -1.596 -1.682 -5.948 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.148 0.134 -8.010 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.798 -1.617 -8.658 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.252 -2.352 -8.171 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.635 -2.362 -7.050 1.00 0.00 H new ATOM 726 N GLU A 47 -4.402 -0.187 -5.662 1.00 0.00 N ATOM 727 CA GLU A 47 -5.536 0.403 -5.020 1.00 0.00 C ATOM 728 C GLU A 47 -5.152 1.771 -4.497 1.00 0.00 C ATOM 729 O GLU A 47 -5.963 2.692 -4.435 1.00 0.00 O ATOM 730 CB GLU A 47 -5.922 -0.501 -3.873 1.00 0.00 C ATOM 731 CG GLU A 47 -6.591 -1.791 -4.381 1.00 0.00 C ATOM 732 CD GLU A 47 -7.752 -1.475 -5.331 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.648 -0.748 -4.928 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.721 -1.957 -6.450 1.00 0.00 O ATOM 0 H GLU A 47 -4.043 -1.016 -5.188 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.370 0.516 -5.712 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.035 -0.753 -3.291 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.603 0.026 -3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.854 -2.408 -4.895 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.958 -2.372 -3.534 1.00 0.00 H new ATOM 741 N ALA A 48 -3.888 1.879 -4.131 1.00 0.00 N ATOM 742 CA ALA A 48 -3.347 3.118 -3.630 1.00 0.00 C ATOM 743 C ALA A 48 -3.250 4.112 -4.764 1.00 0.00 C ATOM 744 O ALA A 48 -3.660 5.263 -4.633 1.00 0.00 O ATOM 745 CB ALA A 48 -1.958 2.878 -3.057 1.00 0.00 C ATOM 0 H ALA A 48 -3.216 1.113 -4.174 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.999 3.507 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.553 3.817 -2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.020 2.156 -2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.305 2.489 -3.838 1.00 0.00 H new ATOM 751 N LYS A 49 -2.737 3.630 -5.897 1.00 0.00 N ATOM 752 CA LYS A 49 -2.617 4.457 -7.087 1.00 0.00 C ATOM 753 C LYS A 49 -4.013 4.881 -7.484 1.00 0.00 C ATOM 754 O LYS A 49 -4.239 5.991 -7.943 1.00 0.00 O ATOM 755 CB LYS A 49 -2.010 3.661 -8.254 1.00 0.00 C ATOM 756 CG LYS A 49 -0.587 3.146 -7.947 1.00 0.00 C ATOM 757 CD LYS A 49 0.152 4.076 -6.985 1.00 0.00 C ATOM 758 CE LYS A 49 1.608 3.621 -6.830 1.00 0.00 C ATOM 759 NZ LYS A 49 2.435 4.222 -7.916 1.00 0.00 N ATOM 0 H LYS A 49 -2.400 2.674 -6.010 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.971 5.309 -6.872 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.656 2.814 -8.486 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.980 4.292 -9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.646 2.147 -7.515 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.023 3.059 -8.875 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.120 5.099 -7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.343 4.076 -6.014 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.993 3.923 -5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.667 2.533 -6.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.423 3.914 -7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.072 3.913 -8.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.388 5.259 -7.855 1.00 0.00 H new ATOM 773 N LYS A 50 -4.943 3.951 -7.272 1.00 0.00 N ATOM 774 CA LYS A 50 -6.347 4.172 -7.573 1.00 0.00 C ATOM 775 C LYS A 50 -6.898 5.276 -6.686 1.00 0.00 C ATOM 776 O LYS A 50 -7.617 6.161 -7.155 1.00 0.00 O ATOM 777 CB LYS A 50 -7.119 2.863 -7.361 1.00 0.00 C ATOM 778 CG LYS A 50 -8.568 2.999 -7.838 1.00 0.00 C ATOM 779 CD LYS A 50 -9.384 1.818 -7.294 1.00 0.00 C ATOM 780 CE LYS A 50 -9.136 0.566 -8.145 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.936 -0.566 -7.600 1.00 0.00 N ATOM 0 H LYS A 50 -4.740 3.028 -6.888 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.460 4.484 -8.611 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.628 2.055 -7.903 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.103 2.594 -6.305 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -8.992 3.941 -7.491 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.606 3.014 -8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.108 1.623 -6.258 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -10.445 2.066 -7.300 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.413 0.756 -9.182 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.076 0.313 -8.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.298 -1.338 -7.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -10.475 -0.243 -6.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.594 -0.909 -8.329 1.00 0.00 H new ATOM 795 N LEU A 51 -6.531 5.231 -5.407 1.00 0.00 N ATOM 796 CA LEU A 51 -6.975 6.255 -4.464 1.00 0.00 C ATOM 797 C LEU A 51 -6.283 7.569 -4.787 1.00 0.00 C ATOM 798 O LEU A 51 -6.921 8.618 -4.858 1.00 0.00 O ATOM 799 CB LEU A 51 -6.680 5.836 -3.007 1.00 0.00 C ATOM 800 CG LEU A 51 -7.989 5.448 -2.290 1.00 0.00 C ATOM 801 CD1 LEU A 51 -8.885 6.683 -2.116 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.734 4.373 -3.103 1.00 0.00 C ATOM 0 H LEU A 51 -5.936 4.507 -5.004 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.054 6.377 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.987 4.994 -2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.195 6.655 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.745 5.048 -1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.806 6.396 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.361 7.432 -1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.125 7.099 -3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.658 4.104 -2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.969 4.764 -4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.103 3.489 -3.202 1.00 0.00 H new ATOM 814 N ASN A 52 -4.974 7.488 -5.000 1.00 0.00 N ATOM 815 CA ASN A 52 -4.178 8.659 -5.338 1.00 0.00 C ATOM 816 C ASN A 52 -4.653 9.293 -6.640 1.00 0.00 C ATOM 817 O ASN A 52 -4.791 10.506 -6.725 1.00 0.00 O ATOM 818 CB ASN A 52 -2.730 8.237 -5.500 1.00 0.00 C ATOM 819 CG ASN A 52 -1.847 9.431 -5.835 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.418 10.152 -4.943 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.551 9.686 -7.080 1.00 0.00 N ATOM 0 H ASN A 52 -4.442 6.620 -4.944 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.284 9.391 -4.537 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.379 7.768 -4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.652 7.490 -6.289 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -0.962 10.486 -7.311 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.909 9.085 -7.823 1.00 0.00 H new ATOM 828 N ASP A 53 -4.890 8.451 -7.649 1.00 0.00 N ATOM 829 CA ASP A 53 -5.343 8.917 -8.954 1.00 0.00 C ATOM 830 C ASP A 53 -6.666 9.640 -8.810 1.00 0.00 C ATOM 831 O ASP A 53 -6.881 10.710 -9.382 1.00 0.00 O ATOM 832 CB ASP A 53 -5.497 7.727 -9.912 1.00 0.00 C ATOM 833 CG ASP A 53 -5.937 8.217 -11.291 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.074 8.585 -12.071 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.131 8.226 -11.543 1.00 0.00 O ATOM 0 H ASP A 53 -4.774 7.440 -7.583 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.603 9.606 -9.363 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.552 7.190 -9.993 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.230 7.024 -9.516 1.00 0.00 H new ATOM 840 N ALA A 54 -7.530 9.042 -8.011 1.00 0.00 N ATOM 841 CA ALA A 54 -8.834 9.603 -7.730 1.00 0.00 C ATOM 842 C ALA A 54 -8.672 10.900 -6.947 1.00 0.00 C ATOM 843 O ALA A 54 -9.467 11.830 -7.088 1.00 0.00 O ATOM 844 CB ALA A 54 -9.653 8.606 -6.914 1.00 0.00 C ATOM 0 H ALA A 54 -7.346 8.156 -7.541 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.351 9.811 -8.667 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.635 9.029 -6.702 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.770 7.682 -7.480 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.139 8.395 -5.976 1.00 0.00 H new ATOM 850 N GLN A 55 -7.620 10.941 -6.125 1.00 0.00 N ATOM 851 CA GLN A 55 -7.325 12.114 -5.308 1.00 0.00 C ATOM 852 C GLN A 55 -6.403 13.081 -6.050 1.00 0.00 C ATOM 853 O GLN A 55 -6.094 14.166 -5.551 1.00 0.00 O ATOM 854 CB GLN A 55 -6.687 11.649 -4.001 1.00 0.00 C ATOM 855 CG GLN A 55 -7.776 11.062 -3.103 1.00 0.00 C ATOM 856 CD GLN A 55 -7.145 10.478 -1.858 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.211 11.080 -0.789 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.519 9.339 -1.946 1.00 0.00 N ATOM 0 H GLN A 55 -6.959 10.173 -6.010 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.249 12.651 -5.094 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.919 10.902 -4.201 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.196 12.485 -3.502 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.494 11.836 -2.831 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.328 10.290 -3.640 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.472 8.850 -2.840 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.076 8.936 -1.121 1.00 0.00 H new ATOM 867 N ALA A 56 -5.978 12.680 -7.248 1.00 0.00 N ATOM 868 CA ALA A 56 -5.099 13.509 -8.067 1.00 0.00 C ATOM 869 C ALA A 56 -5.897 14.600 -8.759 1.00 0.00 C ATOM 870 O ALA A 56 -7.043 14.379 -9.156 1.00 0.00 O ATOM 871 CB ALA A 56 -4.382 12.647 -9.112 1.00 0.00 C ATOM 0 H ALA A 56 -6.229 11.787 -7.671 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.356 13.973 -7.418 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.729 13.276 -9.717 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.787 11.885 -8.609 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.119 12.166 -9.755 1.00 0.00 H new