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 21 ASN : amide:sc= -2.01 K(o=-5.1,f=-2.6) USER MOD Set 1.2: A 52 ASN : amide:sc= -3.05! C(o=-5.1!,f=-11!) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.2 K(o=-15,f=-24!) USER MOD Set 2.2: A 26 GLN : amide:sc= -9.51! C(o=-15!,f=-24!) USER MOD Set 2.3: A 55 GLN : amide:sc= -4.41 K(o=-15,f=-18!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.272 USER MOD Single : A 18 ASN : amide:sc= -0.706 K(o=-0.71,f=-1.9) USER MOD Single : A 28 LYS NZ :NH3+ -152:sc= 0.183 (180deg=-0.165) USER MOD Single : A 33 SER OG : rot 73:sc= 0.888 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.09) USER MOD Single : A 41 SER OG : rot -86:sc= 0.534 USER MOD Single : A 43 ASN : amide:sc= -0.0527 K(o=-0.053,f=-1.2) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -108:sc= 0.933 (180deg=0.0246) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.583 -2.407 2.713 1.00 0.00 N ATOM 165 CA TRP A 11 7.882 -1.989 1.371 1.00 0.00 C ATOM 166 C TRP A 11 6.673 -1.340 0.722 1.00 0.00 C ATOM 167 O TRP A 11 6.749 -0.224 0.213 1.00 0.00 O ATOM 168 CB TRP A 11 8.288 -3.211 0.549 1.00 0.00 C ATOM 169 CG TRP A 11 8.953 -2.742 -0.679 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.178 -2.214 -0.702 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.459 -2.735 -2.042 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.485 -1.861 -2.004 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.454 -2.176 -2.871 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.257 -3.158 -2.631 1.00 0.00 C ATOM 175 CZ2 TRP A 11 9.265 -2.039 -4.246 1.00 0.00 C ATOM 176 CZ3 TRP A 11 7.061 -3.025 -4.013 1.00 0.00 C ATOM 177 CH2 TRP A 11 8.065 -2.467 -4.820 1.00 0.00 C ATOM 0 HA TRP A 11 8.693 -1.261 1.406 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.959 -3.850 1.124 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.412 -3.810 0.301 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.823 -2.084 0.154 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.361 -1.424 -2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.480 -3.588 -2.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.039 -1.606 -4.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.134 -3.353 -4.459 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.910 -2.369 -5.884 1.00 0.00 H new ATOM 188 N ALA A 12 5.557 -2.052 0.756 1.00 0.00 N ATOM 189 CA ALA A 12 4.329 -1.555 0.173 1.00 0.00 C ATOM 190 C ALA A 12 3.780 -0.375 0.961 1.00 0.00 C ATOM 191 O ALA A 12 3.137 0.502 0.399 1.00 0.00 O ATOM 192 CB ALA A 12 3.292 -2.664 0.112 1.00 0.00 C ATOM 0 H ALA A 12 5.481 -2.976 1.182 1.00 0.00 H new ATOM 0 HA ALA A 12 4.553 -1.213 -0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.372 -2.278 -0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.671 -3.483 -0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.088 -3.027 1.119 1.00 0.00 H new ATOM 198 N THR A 13 4.025 -0.362 2.270 1.00 0.00 N ATOM 199 CA THR A 13 3.518 0.717 3.104 1.00 0.00 C ATOM 200 C THR A 13 4.086 2.028 2.633 1.00 0.00 C ATOM 201 O THR A 13 3.343 2.982 2.434 1.00 0.00 O ATOM 202 CB THR A 13 3.866 0.488 4.586 1.00 0.00 C ATOM 203 OG1 THR A 13 3.186 -0.666 5.053 1.00 0.00 O ATOM 204 CG2 THR A 13 3.444 1.702 5.434 1.00 0.00 C ATOM 0 H THR A 13 4.562 -1.074 2.766 1.00 0.00 H new ATOM 0 HA THR A 13 2.432 0.739 3.017 1.00 0.00 H new ATOM 0 HB THR A 13 4.944 0.352 4.677 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.406 -0.816 5.996 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.698 1.522 6.479 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.967 2.591 5.082 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.368 1.853 5.343 1.00 0.00 H new ATOM 212 N TRP A 14 5.399 2.052 2.430 1.00 0.00 N ATOM 213 CA TRP A 14 6.060 3.251 1.961 1.00 0.00 C ATOM 214 C TRP A 14 5.686 3.536 0.495 1.00 0.00 C ATOM 215 O TRP A 14 5.516 4.696 0.126 1.00 0.00 O ATOM 216 CB TRP A 14 7.579 3.147 2.225 1.00 0.00 C ATOM 217 CG TRP A 14 8.279 2.316 1.205 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.882 1.139 1.461 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.487 2.580 -0.207 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.397 0.635 0.288 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.177 1.485 -0.767 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.128 3.638 -1.052 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.490 1.442 -2.113 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.442 3.598 -2.406 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.115 2.501 -2.934 1.00 0.00 C ATOM 0 H TRP A 14 6.018 1.256 2.584 1.00 0.00 H new ATOM 0 HA TRP A 14 5.714 4.120 2.520 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.012 4.147 2.234 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.744 2.719 3.214 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.950 0.667 2.430 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.882 -0.259 0.212 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.603 4.491 -0.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.020 0.595 -2.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.163 4.420 -3.049 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.348 2.471 -3.988 1.00 0.00 H new ATOM 236 N GLU A 15 5.524 2.479 -0.334 1.00 0.00 N ATOM 237 CA GLU A 15 5.146 2.658 -1.743 1.00 0.00 C ATOM 238 C GLU A 15 3.829 3.415 -1.851 1.00 0.00 C ATOM 239 O GLU A 15 3.693 4.376 -2.610 1.00 0.00 O ATOM 240 CB GLU A 15 4.904 1.280 -2.363 1.00 0.00 C ATOM 241 CG GLU A 15 6.192 0.479 -2.518 1.00 0.00 C ATOM 242 CD GLU A 15 6.465 0.194 -3.998 1.00 0.00 C ATOM 243 OE1 GLU A 15 5.620 -0.423 -4.629 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.512 0.589 -4.477 1.00 0.00 O ATOM 0 H GLU A 15 5.649 1.507 -0.050 1.00 0.00 H new ATOM 0 HA GLU A 15 5.944 3.205 -2.246 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.205 0.722 -1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.435 1.401 -3.339 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.027 1.032 -2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.114 -0.459 -1.968 1.00 0.00 H new ATOM 251 N ILE A 16 2.880 2.953 -1.068 1.00 0.00 N ATOM 252 CA ILE A 16 1.544 3.524 -1.002 1.00 0.00 C ATOM 253 C ILE A 16 1.616 4.893 -0.356 1.00 0.00 C ATOM 254 O ILE A 16 1.020 5.854 -0.831 1.00 0.00 O ATOM 255 CB ILE A 16 0.714 2.519 -0.200 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.724 1.224 -1.024 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.731 2.998 0.059 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.027 0.115 -0.266 1.00 0.00 C ATOM 0 H ILE A 16 3.013 2.156 -0.446 1.00 0.00 H new ATOM 0 HA ILE A 16 1.087 3.682 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 16 1.144 2.382 0.792 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.227 1.389 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.751 0.933 -1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.268 2.242 0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.710 3.932 0.621 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.237 3.159 -0.893 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.041 -0.798 -0.862 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.542 -0.060 0.678 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.005 0.403 -0.068 1.00 0.00 H new ATOM 270 N PHE A 17 2.384 4.967 0.709 1.00 0.00 N ATOM 271 CA PHE A 17 2.583 6.230 1.421 1.00 0.00 C ATOM 272 C PHE A 17 3.305 7.266 0.553 1.00 0.00 C ATOM 273 O PHE A 17 3.242 8.463 0.834 1.00 0.00 O ATOM 274 CB PHE A 17 3.415 5.986 2.682 1.00 0.00 C ATOM 275 CG PHE A 17 2.559 6.004 3.931 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.513 6.934 4.087 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.828 5.083 4.947 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.748 6.927 5.261 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.061 5.074 6.112 1.00 0.00 C ATOM 280 CZ PHE A 17 1.020 5.995 6.272 1.00 0.00 C ATOM 0 H PHE A 17 2.885 4.173 1.108 1.00 0.00 H new ATOM 0 HA PHE A 17 1.597 6.618 1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.922 5.025 2.603 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.189 6.749 2.760 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.302 7.649 3.306 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.634 4.374 4.830 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.053 7.641 5.387 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.271 4.356 6.891 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.426 5.988 7.174 1.00 0.00 H new ATOM 290 N ASN A 18 3.993 6.801 -0.492 1.00 0.00 N ATOM 291 CA ASN A 18 4.731 7.698 -1.382 1.00 0.00 C ATOM 292 C ASN A 18 3.811 8.264 -2.455 1.00 0.00 C ATOM 293 O ASN A 18 4.273 8.832 -3.450 1.00 0.00 O ATOM 294 CB ASN A 18 5.912 6.954 -2.029 1.00 0.00 C ATOM 295 CG ASN A 18 7.108 6.916 -1.074 1.00 0.00 C ATOM 296 OD1 ASN A 18 6.946 7.029 0.143 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.308 6.762 -1.559 1.00 0.00 N ATOM 0 H ASN A 18 4.054 5.814 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 18 5.121 8.527 -0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.612 5.938 -2.287 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.196 7.448 -2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.112 6.735 -0.932 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.443 6.668 -2.566 1.00 0.00 H new ATOM 304 N LEU A 19 2.506 8.123 -2.237 1.00 0.00 N ATOM 305 CA LEU A 19 1.531 8.634 -3.173 1.00 0.00 C ATOM 306 C LEU A 19 1.263 10.088 -2.861 1.00 0.00 C ATOM 307 O LEU A 19 0.996 10.435 -1.709 1.00 0.00 O ATOM 308 CB LEU A 19 0.244 7.826 -3.096 1.00 0.00 C ATOM 309 CG LEU A 19 0.438 6.460 -3.774 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.908 5.820 -4.057 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.168 6.617 -5.099 1.00 0.00 C ATOM 0 H LEU A 19 2.108 7.659 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 19 1.921 8.547 -4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.045 7.686 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.566 8.370 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 19 1.022 5.836 -3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.757 4.853 -4.537 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.448 5.680 -3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.487 6.466 -4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.295 5.639 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.587 7.259 -5.761 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.146 7.066 -4.925 1.00 0.00 H new ATOM 323 N PRO A 20 1.382 10.952 -3.837 1.00 0.00 N ATOM 324 CA PRO A 20 1.204 12.393 -3.608 1.00 0.00 C ATOM 325 C PRO A 20 -0.234 12.849 -3.330 1.00 0.00 C ATOM 326 O PRO A 20 -0.449 14.054 -3.172 1.00 0.00 O ATOM 327 CB PRO A 20 1.746 13.076 -4.876 1.00 0.00 C ATOM 328 CG PRO A 20 2.216 11.992 -5.795 1.00 0.00 C ATOM 329 CD PRO A 20 1.700 10.664 -5.248 1.00 0.00 C ATOM 0 HA PRO A 20 1.734 12.666 -2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.970 13.675 -5.352 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.564 13.753 -4.629 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.844 12.160 -6.806 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.304 11.985 -5.853 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.819 10.324 -5.793 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.451 9.879 -5.335 1.00 0.00 H new ATOM 337 N ASN A 21 -1.224 11.936 -3.292 1.00 0.00 N ATOM 338 CA ASN A 21 -2.596 12.379 -3.060 1.00 0.00 C ATOM 339 C ASN A 21 -3.265 11.617 -1.922 1.00 0.00 C ATOM 340 O ASN A 21 -4.376 11.964 -1.529 1.00 0.00 O ATOM 341 CB ASN A 21 -3.410 12.210 -4.349 1.00 0.00 C ATOM 342 CG ASN A 21 -2.717 12.905 -5.521 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.265 14.043 -5.396 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.612 12.285 -6.663 1.00 0.00 N ATOM 0 H ASN A 21 -1.101 10.931 -3.414 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.561 13.429 -2.770 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.534 11.150 -4.570 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.408 12.626 -4.212 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.156 12.743 -7.452 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.986 11.342 -6.768 1.00 0.00 H new ATOM 351 N LEU A 22 -2.601 10.590 -1.381 1.00 0.00 N ATOM 352 CA LEU A 22 -3.182 9.819 -0.290 1.00 0.00 C ATOM 353 C LEU A 22 -3.213 10.582 1.018 1.00 0.00 C ATOM 354 O LEU A 22 -2.481 11.551 1.228 1.00 0.00 O ATOM 355 CB LEU A 22 -2.375 8.558 -0.016 1.00 0.00 C ATOM 356 CG LEU A 22 -2.492 7.534 -1.142 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.808 6.234 -0.694 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.963 7.244 -1.431 1.00 0.00 C ATOM 0 H LEU A 22 -1.676 10.281 -1.679 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.196 9.591 -0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.327 8.824 0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.715 8.108 0.917 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.019 7.926 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.883 5.491 -1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.758 6.431 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.297 5.856 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.038 6.513 -2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.439 6.847 -0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.464 8.165 -1.730 1.00 0.00 H new ATOM 370 N ASN A 23 -4.034 10.050 1.913 1.00 0.00 N ATOM 371 CA ASN A 23 -4.170 10.555 3.263 1.00 0.00 C ATOM 372 C ASN A 23 -3.951 9.375 4.209 1.00 0.00 C ATOM 373 O ASN A 23 -4.082 8.217 3.797 1.00 0.00 O ATOM 374 CB ASN A 23 -5.558 11.179 3.467 1.00 0.00 C ATOM 375 CG ASN A 23 -6.645 10.239 2.957 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.765 9.119 3.434 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.444 10.630 2.005 1.00 0.00 N ATOM 0 H ASN A 23 -4.629 9.246 1.715 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.439 11.339 3.461 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.717 11.389 4.525 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.616 12.132 2.941 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.169 10.002 1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.344 11.564 1.607 1.00 0.00 H new ATOM 384 N GLY A 24 -3.603 9.662 5.456 1.00 0.00 N ATOM 385 CA GLY A 24 -3.346 8.614 6.445 1.00 0.00 C ATOM 386 C GLY A 24 -4.453 7.558 6.473 1.00 0.00 C ATOM 387 O GLY A 24 -4.199 6.409 6.825 1.00 0.00 O ATOM 0 H GLY A 24 -3.491 10.612 5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.394 8.133 6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.252 9.065 7.433 1.00 0.00 H new ATOM 391 N VAL A 25 -5.676 7.948 6.103 1.00 0.00 N ATOM 392 CA VAL A 25 -6.803 7.014 6.101 1.00 0.00 C ATOM 393 C VAL A 25 -6.688 6.012 4.950 1.00 0.00 C ATOM 394 O VAL A 25 -6.826 4.805 5.157 1.00 0.00 O ATOM 395 CB VAL A 25 -8.126 7.786 5.990 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.302 6.802 6.003 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.252 8.749 7.179 1.00 0.00 C ATOM 0 H VAL A 25 -5.909 8.895 5.804 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.784 6.460 7.039 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.140 8.350 5.057 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.239 7.354 5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.212 6.117 5.160 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.292 6.235 6.934 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.190 9.299 7.104 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.237 8.182 8.110 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.418 9.451 7.169 1.00 0.00 H new ATOM 407 N GLN A 26 -6.443 6.522 3.739 1.00 0.00 N ATOM 408 CA GLN A 26 -6.325 5.677 2.561 1.00 0.00 C ATOM 409 C GLN A 26 -5.102 4.795 2.622 1.00 0.00 C ATOM 410 O GLN A 26 -5.186 3.592 2.373 1.00 0.00 O ATOM 411 CB GLN A 26 -6.257 6.548 1.323 1.00 0.00 C ATOM 412 CG GLN A 26 -7.641 7.122 1.076 1.00 0.00 C ATOM 413 CD GLN A 26 -7.636 8.035 -0.135 1.00 0.00 C ATOM 414 OE1 GLN A 26 -6.702 8.031 -0.932 1.00 0.00 O ATOM 415 NE2 GLN A 26 -8.636 8.825 -0.320 1.00 0.00 N ATOM 0 H GLN A 26 -6.323 7.518 3.555 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.202 5.030 2.523 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.531 7.349 1.460 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.928 5.964 0.464 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.354 6.312 0.923 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.972 7.677 1.954 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.412 8.829 0.342 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.652 9.447 -1.128 1.00 0.00 H new ATOM 424 N VAL A 27 -3.966 5.395 2.954 1.00 0.00 N ATOM 425 CA VAL A 27 -2.732 4.638 3.032 1.00 0.00 C ATOM 426 C VAL A 27 -2.890 3.517 4.035 1.00 0.00 C ATOM 427 O VAL A 27 -2.639 2.364 3.720 1.00 0.00 O ATOM 428 CB VAL A 27 -1.577 5.542 3.464 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.283 4.719 3.454 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.458 6.728 2.498 1.00 0.00 C ATOM 0 H VAL A 27 -3.877 6.388 3.170 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.511 4.227 2.047 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.758 5.929 4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.552 5.350 3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.379 3.882 4.146 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.101 4.339 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.634 7.370 2.809 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.269 6.359 1.490 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.386 7.299 2.507 1.00 0.00 H new ATOM 440 N LYS A 28 -3.352 3.881 5.225 1.00 0.00 N ATOM 441 CA LYS A 28 -3.581 2.925 6.303 1.00 0.00 C ATOM 442 C LYS A 28 -4.494 1.821 5.823 1.00 0.00 C ATOM 443 O LYS A 28 -4.314 0.675 6.191 1.00 0.00 O ATOM 444 CB LYS A 28 -4.209 3.614 7.516 1.00 0.00 C ATOM 445 CG LYS A 28 -4.350 2.591 8.647 1.00 0.00 C ATOM 446 CD LYS A 28 -4.994 3.234 9.873 1.00 0.00 C ATOM 447 CE LYS A 28 -4.974 2.226 11.020 1.00 0.00 C ATOM 448 NZ LYS A 28 -5.960 1.140 10.745 1.00 0.00 N ATOM 0 H LYS A 28 -3.578 4.845 5.470 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.620 2.505 6.599 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.588 4.450 7.839 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.184 4.024 7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.955 1.749 8.310 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.370 2.194 8.910 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.453 4.138 10.154 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.018 3.532 9.649 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.975 1.805 11.131 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.217 2.723 11.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.301 0.745 11.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.763 1.528 10.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.503 0.389 10.189 1.00 0.00 H new ATOM 462 N ALA A 29 -5.454 2.172 4.978 1.00 0.00 N ATOM 463 CA ALA A 29 -6.368 1.188 4.435 1.00 0.00 C ATOM 464 C ALA A 29 -5.583 0.183 3.611 1.00 0.00 C ATOM 465 O ALA A 29 -5.811 -1.025 3.698 1.00 0.00 O ATOM 466 CB ALA A 29 -7.404 1.878 3.559 1.00 0.00 C ATOM 0 H ALA A 29 -5.616 3.127 4.658 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.879 0.673 5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.090 1.135 3.152 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.963 2.599 4.156 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.902 2.395 2.741 1.00 0.00 H new ATOM 472 N PHE A 30 -4.632 0.694 2.828 1.00 0.00 N ATOM 473 CA PHE A 30 -3.800 -0.143 2.025 1.00 0.00 C ATOM 474 C PHE A 30 -2.804 -0.852 2.927 1.00 0.00 C ATOM 475 O PHE A 30 -2.521 -2.034 2.737 1.00 0.00 O ATOM 476 CB PHE A 30 -3.142 0.698 0.941 1.00 0.00 C ATOM 477 CG PHE A 30 -4.240 1.354 0.123 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.277 0.567 -0.403 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.250 2.741 -0.085 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.305 1.160 -1.124 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.285 3.328 -0.805 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.312 2.537 -1.324 1.00 0.00 C ATOM 0 H PHE A 30 -4.434 1.691 2.747 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.379 -0.914 1.516 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.495 1.454 1.386 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.513 0.075 0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.275 -0.502 -0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.454 3.353 0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.100 0.552 -1.530 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.294 4.396 -0.963 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.115 2.996 -1.883 1.00 0.00 H new ATOM 492 N ILE A 31 -2.327 -0.134 3.955 1.00 0.00 N ATOM 493 CA ILE A 31 -1.416 -0.726 4.924 1.00 0.00 C ATOM 494 C ILE A 31 -2.173 -1.841 5.657 1.00 0.00 C ATOM 495 O ILE A 31 -1.600 -2.874 6.011 1.00 0.00 O ATOM 496 CB ILE A 31 -0.907 0.300 5.975 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.366 1.624 5.353 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.222 -0.349 6.782 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.219 1.426 3.960 1.00 0.00 C ATOM 0 H ILE A 31 -2.558 0.844 4.129 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.545 -1.100 4.387 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.763 0.566 6.595 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.175 2.353 5.302 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.399 2.041 6.007 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.591 0.358 7.525 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.155 -1.239 7.285 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.035 -0.628 6.111 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.579 2.381 3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.047 0.719 4.010 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.551 1.036 3.294 1.00 0.00 H new ATOM 511 N ASP A 32 -3.482 -1.613 5.870 1.00 0.00 N ATOM 512 CA ASP A 32 -4.335 -2.589 6.546 1.00 0.00 C ATOM 513 C ASP A 32 -4.474 -3.839 5.688 1.00 0.00 C ATOM 514 O ASP A 32 -4.511 -4.953 6.201 1.00 0.00 O ATOM 515 CB ASP A 32 -5.726 -1.984 6.833 1.00 0.00 C ATOM 516 CG ASP A 32 -5.664 -0.903 7.927 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.663 -0.815 8.624 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.631 -0.171 8.051 1.00 0.00 O ATOM 0 H ASP A 32 -3.965 -0.762 5.582 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.873 -2.859 7.496 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.130 -1.552 5.918 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.410 -2.775 7.142 1.00 0.00 H new ATOM 523 N SER A 33 -4.541 -3.636 4.377 1.00 0.00 N ATOM 524 CA SER A 33 -4.660 -4.743 3.436 1.00 0.00 C ATOM 525 C SER A 33 -3.343 -5.520 3.348 1.00 0.00 C ATOM 526 O SER A 33 -3.337 -6.721 3.070 1.00 0.00 O ATOM 527 CB SER A 33 -5.038 -4.205 2.056 1.00 0.00 C ATOM 528 OG SER A 33 -6.195 -3.386 2.168 1.00 0.00 O ATOM 0 H SER A 33 -4.515 -2.714 3.942 1.00 0.00 H new ATOM 0 HA SER A 33 -5.438 -5.420 3.789 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.211 -3.630 1.639 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.229 -5.031 1.371 1.00 0.00 H new ATOM 0 HG SER A 33 -5.955 -2.538 2.597 1.00 0.00 H new ATOM 534 N LEU A 34 -2.229 -4.810 3.559 1.00 0.00 N ATOM 535 CA LEU A 34 -0.893 -5.413 3.477 1.00 0.00 C ATOM 536 C LEU A 34 -0.737 -6.590 4.443 1.00 0.00 C ATOM 537 O LEU A 34 -0.344 -7.684 4.044 1.00 0.00 O ATOM 538 CB LEU A 34 0.176 -4.357 3.853 1.00 0.00 C ATOM 539 CG LEU A 34 1.154 -4.077 2.707 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.567 -5.377 2.006 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.467 -3.115 1.735 1.00 0.00 C ATOM 0 H LEU A 34 -2.226 -3.816 3.788 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.763 -5.769 2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.320 -3.429 4.138 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.732 -4.702 4.725 1.00 0.00 H new ATOM 0 HG LEU A 34 2.069 -3.627 3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.261 -5.149 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.051 -6.040 2.724 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.683 -5.867 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.139 -2.895 0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.444 -3.574 1.352 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.217 -2.190 2.254 1.00 0.00 H new ATOM 553 N ARG A 35 -1.034 -6.341 5.715 1.00 0.00 N ATOM 554 CA ARG A 35 -0.915 -7.372 6.747 1.00 0.00 C ATOM 555 C ARG A 35 -1.934 -8.485 6.512 1.00 0.00 C ATOM 556 O ARG A 35 -1.657 -9.659 6.764 1.00 0.00 O ATOM 557 CB ARG A 35 -1.100 -6.740 8.135 1.00 0.00 C ATOM 558 CG ARG A 35 -2.541 -6.249 8.296 1.00 0.00 C ATOM 559 CD ARG A 35 -2.621 -5.173 9.381 1.00 0.00 C ATOM 560 NE ARG A 35 -4.022 -4.917 9.709 1.00 0.00 N ATOM 561 CZ ARG A 35 -4.476 -3.693 9.950 1.00 0.00 C ATOM 562 NH1 ARG A 35 -3.712 -2.807 10.526 1.00 0.00 N ATOM 563 NH2 ARG A 35 -5.694 -3.379 9.614 1.00 0.00 N ATOM 0 H ARG A 35 -1.358 -5.437 6.058 1.00 0.00 H new ATOM 0 HA ARG A 35 0.080 -7.815 6.696 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.866 -7.470 8.910 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.407 -5.908 8.261 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.903 -5.847 7.349 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.190 -7.085 8.556 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.081 -5.497 10.271 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.144 -4.256 9.035 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.671 -5.703 9.754 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.759 -3.053 10.794 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.067 -1.868 10.708 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.295 -4.072 9.168 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.048 -2.440 9.797 1.00 0.00 H new ATOM 577 N ASP A 36 -3.107 -8.094 6.013 1.00 0.00 N ATOM 578 CA ASP A 36 -4.178 -9.041 5.719 1.00 0.00 C ATOM 579 C ASP A 36 -3.736 -10.001 4.624 1.00 0.00 C ATOM 580 O ASP A 36 -4.071 -11.187 4.636 1.00 0.00 O ATOM 581 CB ASP A 36 -5.431 -8.272 5.268 1.00 0.00 C ATOM 582 CG ASP A 36 -5.996 -7.393 6.397 1.00 0.00 C ATOM 583 OD1 ASP A 36 -5.581 -7.548 7.539 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.840 -6.565 6.097 1.00 0.00 O ATOM 0 H ASP A 36 -3.338 -7.123 5.804 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.410 -9.614 6.617 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.185 -7.648 4.409 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.194 -8.979 4.941 1.00 0.00 H new ATOM 589 N ASP A 37 -2.960 -9.460 3.695 1.00 0.00 N ATOM 590 CA ASP A 37 -2.423 -10.224 2.579 1.00 0.00 C ATOM 591 C ASP A 37 -1.277 -9.446 1.941 1.00 0.00 C ATOM 592 O ASP A 37 -1.495 -8.525 1.150 1.00 0.00 O ATOM 593 CB ASP A 37 -3.513 -10.524 1.539 1.00 0.00 C ATOM 594 CG ASP A 37 -3.094 -11.694 0.635 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.916 -11.800 0.321 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.963 -12.462 0.258 1.00 0.00 O ATOM 0 H ASP A 37 -2.685 -8.478 3.694 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.051 -11.178 2.952 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.448 -10.765 2.044 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.698 -9.637 0.932 1.00 0.00 H new ATOM 601 N PRO A 38 -0.063 -9.795 2.291 1.00 0.00 N ATOM 602 CA PRO A 38 1.150 -9.116 1.769 1.00 0.00 C ATOM 603 C PRO A 38 1.418 -9.411 0.298 1.00 0.00 C ATOM 604 O PRO A 38 2.094 -8.633 -0.379 1.00 0.00 O ATOM 605 CB PRO A 38 2.284 -9.620 2.661 1.00 0.00 C ATOM 606 CG PRO A 38 1.688 -10.540 3.678 1.00 0.00 C ATOM 607 CD PRO A 38 0.282 -10.880 3.221 1.00 0.00 C ATOM 0 HA PRO A 38 1.038 -8.032 1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.035 -10.141 2.067 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.787 -8.785 3.149 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.288 -11.445 3.775 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.667 -10.065 4.659 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.246 -11.853 2.730 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.412 -10.921 4.061 1.00 0.00 H new ATOM 615 N SER A 39 0.871 -10.520 -0.196 1.00 0.00 N ATOM 616 CA SER A 39 1.043 -10.888 -1.596 1.00 0.00 C ATOM 617 C SER A 39 0.339 -9.866 -2.480 1.00 0.00 C ATOM 618 O SER A 39 0.636 -9.742 -3.670 1.00 0.00 O ATOM 619 CB SER A 39 0.463 -12.282 -1.855 1.00 0.00 C ATOM 620 OG SER A 39 0.857 -12.724 -3.147 1.00 0.00 O ATOM 0 H SER A 39 0.309 -11.174 0.349 1.00 0.00 H new ATOM 0 HA SER A 39 2.107 -10.903 -1.830 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.815 -12.981 -1.096 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.624 -12.255 -1.784 1.00 0.00 H new ATOM 0 HG SER A 39 0.488 -13.616 -3.314 1.00 0.00 H new ATOM 626 N GLN A 40 -0.608 -9.150 -1.875 1.00 0.00 N ATOM 627 CA GLN A 40 -1.385 -8.146 -2.583 1.00 0.00 C ATOM 628 C GLN A 40 -0.727 -6.787 -2.565 1.00 0.00 C ATOM 629 O GLN A 40 -1.250 -5.879 -3.179 1.00 0.00 O ATOM 630 CB GLN A 40 -2.782 -8.011 -1.955 1.00 0.00 C ATOM 631 CG GLN A 40 -3.420 -9.389 -1.765 1.00 0.00 C ATOM 632 CD GLN A 40 -3.510 -10.136 -3.093 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.055 -9.616 -4.068 1.00 0.00 O ATOM 634 NE2 GLN A 40 -2.999 -11.333 -3.191 1.00 0.00 N ATOM 0 H GLN A 40 -0.853 -9.251 -0.890 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.455 -8.484 -3.617 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.707 -7.503 -0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.416 -7.395 -2.593 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.833 -9.971 -1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.417 -9.277 -1.338 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.548 -11.763 -2.383 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.051 -11.839 -4.075 1.00 0.00 H new ATOM 643 N SER A 41 0.403 -6.642 -1.872 1.00 0.00 N ATOM 644 CA SER A 41 1.069 -5.348 -1.760 1.00 0.00 C ATOM 645 C SER A 41 1.024 -4.551 -3.054 1.00 0.00 C ATOM 646 O SER A 41 0.704 -3.369 -3.026 1.00 0.00 O ATOM 647 CB SER A 41 2.535 -5.580 -1.386 1.00 0.00 C ATOM 648 OG SER A 41 3.079 -6.609 -2.206 1.00 0.00 O ATOM 0 H SER A 41 0.873 -7.403 -1.382 1.00 0.00 H new ATOM 0 HA SER A 41 0.542 -4.774 -0.997 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.104 -4.659 -1.515 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.613 -5.859 -0.335 1.00 0.00 H new ATOM 0 HG SER A 41 2.887 -7.482 -1.805 1.00 0.00 H new ATOM 654 N ALA A 42 1.302 -5.198 -4.174 1.00 0.00 N ATOM 655 CA ALA A 42 1.268 -4.524 -5.460 1.00 0.00 C ATOM 656 C ALA A 42 -0.149 -4.073 -5.805 1.00 0.00 C ATOM 657 O ALA A 42 -0.349 -3.021 -6.409 1.00 0.00 O ATOM 658 CB ALA A 42 1.779 -5.471 -6.532 1.00 0.00 C ATOM 0 H ALA A 42 1.553 -6.186 -4.218 1.00 0.00 H new ATOM 0 HA ALA A 42 1.903 -3.639 -5.408 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.756 -4.971 -7.500 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.803 -5.765 -6.300 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.146 -6.357 -6.566 1.00 0.00 H new ATOM 664 N ASN A 43 -1.122 -4.880 -5.401 1.00 0.00 N ATOM 665 CA ASN A 43 -2.521 -4.587 -5.628 1.00 0.00 C ATOM 666 C ASN A 43 -2.954 -3.435 -4.733 1.00 0.00 C ATOM 667 O ASN A 43 -3.684 -2.550 -5.140 1.00 0.00 O ATOM 668 CB ASN A 43 -3.360 -5.827 -5.337 1.00 0.00 C ATOM 669 CG ASN A 43 -4.738 -5.728 -5.988 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.186 -4.644 -6.368 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.439 -6.813 -6.141 1.00 0.00 N ATOM 0 H ASN A 43 -0.957 -5.757 -4.906 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.668 -4.299 -6.669 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.844 -6.713 -5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.472 -5.949 -4.260 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.361 -6.768 -6.576 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.067 -7.709 -5.826 1.00 0.00 H new ATOM 678 N LEU A 44 -2.456 -3.469 -3.507 1.00 0.00 N ATOM 679 CA LEU A 44 -2.723 -2.448 -2.509 1.00 0.00 C ATOM 680 C LEU A 44 -2.126 -1.176 -3.026 1.00 0.00 C ATOM 681 O LEU A 44 -2.716 -0.108 -2.937 1.00 0.00 O ATOM 682 CB LEU A 44 -2.104 -2.896 -1.177 1.00 0.00 C ATOM 683 CG LEU A 44 -2.550 -4.343 -0.936 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.073 -4.889 0.387 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.056 -4.435 -1.023 1.00 0.00 C ATOM 0 H LEU A 44 -1.847 -4.217 -3.174 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.787 -2.291 -2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.017 -2.830 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.434 -2.251 -0.363 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.093 -4.955 -1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.419 -5.916 0.503 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.984 -4.867 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.472 -4.279 1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.368 -5.465 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.504 -3.789 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.383 -4.117 -2.013 1.00 0.00 H new ATOM 697 N LEU A 45 -0.977 -1.357 -3.658 1.00 0.00 N ATOM 698 CA LEU A 45 -0.282 -0.283 -4.324 1.00 0.00 C ATOM 699 C LEU A 45 -1.169 0.225 -5.437 1.00 0.00 C ATOM 700 O LEU A 45 -1.314 1.420 -5.659 1.00 0.00 O ATOM 701 CB LEU A 45 0.971 -0.839 -5.002 1.00 0.00 C ATOM 702 CG LEU A 45 2.251 -0.346 -4.381 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.198 1.174 -4.156 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.413 -1.147 -3.099 1.00 0.00 C ATOM 0 H LEU A 45 -0.504 -2.259 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.031 0.494 -3.602 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.948 -1.928 -4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.957 -0.565 -6.057 1.00 0.00 H new ATOM 0 HG LEU A 45 3.118 -0.496 -5.024 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.133 1.508 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.054 1.678 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.369 1.415 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.328 -0.840 -2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.558 -0.967 -2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.469 -2.209 -3.338 1.00 0.00 H new ATOM 716 N ALA A 46 -1.737 -0.751 -6.144 1.00 0.00 N ATOM 717 CA ALA A 46 -2.603 -0.497 -7.281 1.00 0.00 C ATOM 718 C ALA A 46 -3.810 0.281 -6.832 1.00 0.00 C ATOM 719 O ALA A 46 -4.177 1.295 -7.419 1.00 0.00 O ATOM 720 CB ALA A 46 -3.071 -1.831 -7.865 1.00 0.00 C ATOM 0 H ALA A 46 -1.605 -1.741 -5.939 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.054 0.072 -8.032 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.722 -1.646 -8.719 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.206 -2.411 -8.187 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.619 -2.388 -7.105 1.00 0.00 H new ATOM 726 N GLU A 47 -4.383 -0.201 -5.750 1.00 0.00 N ATOM 727 CA GLU A 47 -5.518 0.413 -5.144 1.00 0.00 C ATOM 728 C GLU A 47 -5.126 1.774 -4.622 1.00 0.00 C ATOM 729 O GLU A 47 -5.915 2.715 -4.616 1.00 0.00 O ATOM 730 CB GLU A 47 -5.946 -0.462 -3.994 1.00 0.00 C ATOM 731 CG GLU A 47 -6.640 -1.744 -4.490 1.00 0.00 C ATOM 732 CD GLU A 47 -7.804 -1.413 -5.430 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.662 -0.636 -5.038 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.816 -1.937 -6.531 1.00 0.00 O ATOM 0 H GLU A 47 -4.061 -1.041 -5.270 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.329 0.528 -5.863 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.076 -0.727 -3.393 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.624 0.093 -3.346 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.918 -2.375 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.008 -2.315 -3.638 1.00 0.00 H new ATOM 741 N ALA A 48 -3.880 1.850 -4.189 1.00 0.00 N ATOM 742 CA ALA A 48 -3.337 3.079 -3.665 1.00 0.00 C ATOM 743 C ALA A 48 -3.221 4.094 -4.776 1.00 0.00 C ATOM 744 O ALA A 48 -3.633 5.240 -4.615 1.00 0.00 O ATOM 745 CB ALA A 48 -1.957 2.827 -3.080 1.00 0.00 C ATOM 0 H ALA A 48 -3.226 1.067 -4.192 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.000 3.456 -2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.553 3.760 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.031 2.095 -2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.296 2.445 -3.858 1.00 0.00 H new ATOM 751 N LYS A 49 -2.696 3.651 -5.921 1.00 0.00 N ATOM 752 CA LYS A 49 -2.575 4.536 -7.071 1.00 0.00 C ATOM 753 C LYS A 49 -3.963 4.966 -7.473 1.00 0.00 C ATOM 754 O LYS A 49 -4.191 6.107 -7.835 1.00 0.00 O ATOM 755 CB LYS A 49 -1.920 3.807 -8.233 1.00 0.00 C ATOM 756 CG LYS A 49 -0.415 3.674 -7.964 1.00 0.00 C ATOM 757 CD LYS A 49 0.015 2.227 -8.184 1.00 0.00 C ATOM 758 CE LYS A 49 1.377 1.987 -7.526 1.00 0.00 C ATOM 759 NZ LYS A 49 2.442 2.650 -8.329 1.00 0.00 N ATOM 0 H LYS A 49 -2.355 2.702 -6.071 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.960 5.398 -6.812 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.367 2.821 -8.357 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.088 4.353 -9.161 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.144 4.335 -8.626 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.189 3.981 -6.943 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.727 1.549 -7.763 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.073 2.013 -9.251 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.376 2.380 -6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.574 0.917 -7.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.367 2.487 -7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.448 2.255 -9.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.256 3.672 -8.376 1.00 0.00 H new ATOM 773 N LYS A 50 -4.886 4.018 -7.365 1.00 0.00 N ATOM 774 CA LYS A 50 -6.284 4.268 -7.685 1.00 0.00 C ATOM 775 C LYS A 50 -6.861 5.306 -6.739 1.00 0.00 C ATOM 776 O LYS A 50 -7.583 6.210 -7.163 1.00 0.00 O ATOM 777 CB LYS A 50 -7.089 2.964 -7.609 1.00 0.00 C ATOM 778 CG LYS A 50 -6.783 2.092 -8.833 1.00 0.00 C ATOM 779 CD LYS A 50 -7.509 0.747 -8.701 1.00 0.00 C ATOM 780 CE LYS A 50 -7.018 -0.220 -9.784 1.00 0.00 C ATOM 781 NZ LYS A 50 -6.791 -1.566 -9.182 1.00 0.00 N ATOM 0 H LYS A 50 -4.689 3.066 -7.057 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.347 4.653 -8.703 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.839 2.425 -6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.155 3.186 -7.567 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.101 2.601 -9.743 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.708 1.930 -8.917 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.329 0.322 -7.713 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.585 0.894 -8.793 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.753 -0.288 -10.586 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.095 0.152 -10.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.769 -1.751 -9.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.205 -1.594 -8.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.240 -2.292 -9.776 1.00 0.00 H new ATOM 795 N LEU A 51 -6.513 5.185 -5.461 1.00 0.00 N ATOM 796 CA LEU A 51 -6.984 6.143 -4.464 1.00 0.00 C ATOM 797 C LEU A 51 -6.292 7.481 -4.676 1.00 0.00 C ATOM 798 O LEU A 51 -6.924 8.534 -4.643 1.00 0.00 O ATOM 799 CB LEU A 51 -6.752 5.615 -3.038 1.00 0.00 C ATOM 800 CG LEU A 51 -8.104 5.216 -2.406 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.053 6.428 -2.353 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.752 4.092 -3.235 1.00 0.00 C ATOM 0 H LEU A 51 -5.915 4.444 -5.094 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.058 6.281 -4.586 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.083 4.755 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.267 6.379 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.924 4.865 -1.390 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.001 6.129 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.601 7.218 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.230 6.796 -3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.705 3.813 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.919 4.441 -4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.091 3.225 -3.252 1.00 0.00 H new ATOM 814 N ASN A 52 -4.989 7.415 -4.928 1.00 0.00 N ATOM 815 CA ASN A 52 -4.194 8.606 -5.195 1.00 0.00 C ATOM 816 C ASN A 52 -4.720 9.301 -6.441 1.00 0.00 C ATOM 817 O ASN A 52 -4.902 10.515 -6.460 1.00 0.00 O ATOM 818 CB ASN A 52 -2.751 8.181 -5.420 1.00 0.00 C ATOM 819 CG ASN A 52 -1.882 9.353 -5.852 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.379 10.091 -5.016 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.668 9.563 -7.120 1.00 0.00 N ATOM 0 H ASN A 52 -4.460 6.544 -4.953 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.255 9.294 -4.352 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.351 7.750 -4.502 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.715 7.401 -6.181 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.081 10.343 -7.416 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.088 8.947 -7.817 1.00 0.00 H new ATOM 828 N ASP A 53 -4.976 8.497 -7.470 1.00 0.00 N ATOM 829 CA ASP A 53 -5.504 8.992 -8.728 1.00 0.00 C ATOM 830 C ASP A 53 -6.847 9.648 -8.481 1.00 0.00 C ATOM 831 O ASP A 53 -7.156 10.702 -9.035 1.00 0.00 O ATOM 832 CB ASP A 53 -5.645 7.828 -9.728 1.00 0.00 C ATOM 833 CG ASP A 53 -4.272 7.345 -10.228 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.283 8.033 -10.012 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.231 6.276 -10.815 1.00 0.00 O ATOM 0 H ASP A 53 -4.822 7.489 -7.451 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.822 9.729 -9.151 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.172 7.001 -9.253 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.251 8.147 -10.576 1.00 0.00 H new ATOM 840 N ALA A 54 -7.617 9.017 -7.608 1.00 0.00 N ATOM 841 CA ALA A 54 -8.920 9.520 -7.224 1.00 0.00 C ATOM 842 C ALA A 54 -8.765 10.815 -6.432 1.00 0.00 C ATOM 843 O ALA A 54 -9.600 11.717 -6.533 1.00 0.00 O ATOM 844 CB ALA A 54 -9.654 8.476 -6.381 1.00 0.00 C ATOM 0 H ALA A 54 -7.354 8.145 -7.149 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.502 9.722 -8.123 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.633 8.861 -6.096 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.779 7.562 -6.962 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.074 8.260 -5.484 1.00 0.00 H new ATOM 850 N GLN A 55 -7.677 10.903 -5.653 1.00 0.00 N ATOM 851 CA GLN A 55 -7.405 12.099 -4.855 1.00 0.00 C ATOM 852 C GLN A 55 -6.532 13.082 -5.634 1.00 0.00 C ATOM 853 O GLN A 55 -6.155 14.138 -5.120 1.00 0.00 O ATOM 854 CB GLN A 55 -6.737 11.708 -3.528 1.00 0.00 C ATOM 855 CG GLN A 55 -7.825 11.555 -2.458 1.00 0.00 C ATOM 856 CD GLN A 55 -7.209 11.561 -1.065 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.451 12.475 -0.277 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.423 10.592 -0.714 1.00 0.00 N ATOM 0 H GLN A 55 -6.979 10.165 -5.561 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.351 12.593 -4.634 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.186 10.775 -3.643 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.017 12.469 -3.229 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.547 12.367 -2.546 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.371 10.625 -2.617 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.223 9.835 -1.368 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.004 10.586 0.216 1.00 0.00 H new ATOM 867 N ALA A 56 -6.223 12.722 -6.877 1.00 0.00 N ATOM 868 CA ALA A 56 -5.394 13.565 -7.739 1.00 0.00 C ATOM 869 C ALA A 56 -6.175 14.773 -8.243 1.00 0.00 C ATOM 870 O ALA A 56 -7.405 14.814 -8.145 1.00 0.00 O ATOM 871 CB ALA A 56 -4.859 12.749 -8.922 1.00 0.00 C ATOM 0 H ALA A 56 -6.533 11.853 -7.311 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.553 13.929 -7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.244 13.388 -9.556 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.258 11.920 -8.550 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.695 12.359 -9.503 1.00 0.00 H new