USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 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= -3.79 K(o=-4.7,f=-16!) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.89 K(o=-4.7,f=-12!) USER MOD Set 2.1: A 40 GLN : amide:sc= 0.169 K(o=0.47,f=-0.73) USER MOD Set 2.2: A 43 ASN : amide:sc= 0.297 K(o=0.47,f=-0.73!) USER MOD Set 3.1: A 23 ASN : amide:sc= -1.88 K(o=-19,f=-21!) USER MOD Set 3.2: A 26 GLN : amide:sc= -10.8! C(o=-19!,f=-11!) USER MOD Set 3.3: A 55 GLN : amide:sc= -5.86! C(o=-19!,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.665 USER MOD Single : A 18 ASN : amide:sc= -0.489 K(o=-0.49,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 160:sc= -0.279 USER MOD Single : A 39 SER OG : rot -64:sc= 1.21 USER MOD Single : A 41 SER OG : rot -91:sc= 0.686 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 1.2 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.630 -2.534 2.597 1.00 0.00 N ATOM 165 CA TRP A 11 7.841 -2.137 1.231 1.00 0.00 C ATOM 166 C TRP A 11 6.624 -1.435 0.646 1.00 0.00 C ATOM 167 O TRP A 11 6.727 -0.337 0.105 1.00 0.00 O ATOM 168 CB TRP A 11 8.131 -3.390 0.410 1.00 0.00 C ATOM 169 CG TRP A 11 8.770 -2.979 -0.851 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.009 -2.490 -0.926 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.234 -2.998 -2.197 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.287 -2.190 -2.248 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.221 -2.498 -3.073 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.002 -3.400 -2.734 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.994 -2.400 -4.445 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.767 -3.304 -4.114 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.761 -2.806 -4.969 1.00 0.00 C ATOM 0 HA TRP A 11 8.675 -1.436 1.201 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.784 -4.064 0.964 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.208 -3.934 0.208 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.683 -2.351 -0.094 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.168 -1.792 -2.573 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.231 -3.785 -2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.763 -2.014 -5.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.816 -3.615 -4.520 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.575 -2.736 -6.031 1.00 0.00 H new ATOM 188 N ALA A 12 5.476 -2.085 0.750 1.00 0.00 N ATOM 189 CA ALA A 12 4.249 -1.527 0.215 1.00 0.00 C ATOM 190 C ALA A 12 3.786 -0.308 0.997 1.00 0.00 C ATOM 191 O ALA A 12 3.158 0.584 0.438 1.00 0.00 O ATOM 192 CB ALA A 12 3.147 -2.568 0.210 1.00 0.00 C ATOM 0 H ALA A 12 5.370 -2.995 1.198 1.00 0.00 H new ATOM 0 HA ALA A 12 4.464 -1.214 -0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.235 -2.130 -0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.449 -3.414 -0.408 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.964 -2.909 1.229 1.00 0.00 H new ATOM 198 N THR A 13 4.067 -0.282 2.297 1.00 0.00 N ATOM 199 CA THR A 13 3.622 0.833 3.116 1.00 0.00 C ATOM 200 C THR A 13 4.208 2.115 2.592 1.00 0.00 C ATOM 201 O THR A 13 3.484 3.082 2.399 1.00 0.00 O ATOM 202 CB THR A 13 4.005 0.636 4.593 1.00 0.00 C ATOM 203 OG1 THR A 13 3.334 -0.504 5.102 1.00 0.00 O ATOM 204 CG2 THR A 13 3.599 1.869 5.417 1.00 0.00 C ATOM 0 H THR A 13 4.589 -1.004 2.794 1.00 0.00 H new ATOM 0 HA THR A 13 2.535 0.882 3.061 1.00 0.00 H new ATOM 0 HB THR A 13 5.084 0.499 4.664 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.577 -0.634 6.043 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.876 1.717 6.460 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.112 2.750 5.031 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.521 2.016 5.345 1.00 0.00 H new ATOM 212 N TRP A 14 5.512 2.100 2.340 1.00 0.00 N ATOM 213 CA TRP A 14 6.188 3.272 1.819 1.00 0.00 C ATOM 214 C TRP A 14 5.760 3.541 0.364 1.00 0.00 C ATOM 215 O TRP A 14 5.593 4.698 -0.019 1.00 0.00 O ATOM 216 CB TRP A 14 7.712 3.117 2.020 1.00 0.00 C ATOM 217 CG TRP A 14 8.340 2.245 0.983 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.912 1.047 1.231 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.502 2.483 -0.440 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.361 0.511 0.045 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.130 1.357 -1.011 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.147 3.544 -1.284 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.389 1.286 -2.366 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.407 3.475 -2.650 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.022 2.347 -3.186 1.00 0.00 C ATOM 0 H TRP A 14 6.116 1.291 2.489 1.00 0.00 H new ATOM 0 HA TRP A 14 5.894 4.164 2.372 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.180 4.101 1.995 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.904 2.698 3.008 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.003 0.584 2.203 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.810 -0.401 -0.039 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.669 4.420 -0.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.872 0.415 -2.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.131 4.297 -3.294 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.216 2.296 -4.247 1.00 0.00 H new ATOM 236 N GLU A 15 5.546 2.474 -0.433 1.00 0.00 N ATOM 237 CA GLU A 15 5.112 2.621 -1.829 1.00 0.00 C ATOM 238 C GLU A 15 3.796 3.380 -1.915 1.00 0.00 C ATOM 239 O GLU A 15 3.637 4.315 -2.703 1.00 0.00 O ATOM 240 CB GLU A 15 4.844 1.224 -2.389 1.00 0.00 C ATOM 241 CG GLU A 15 6.131 0.486 -2.733 1.00 0.00 C ATOM 242 CD GLU A 15 6.640 0.870 -4.133 1.00 0.00 C ATOM 243 OE1 GLU A 15 6.220 1.894 -4.659 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.458 0.139 -4.655 1.00 0.00 O ATOM 0 H GLU A 15 5.667 1.507 -0.131 1.00 0.00 H new ATOM 0 HA GLU A 15 5.887 3.157 -2.377 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.279 0.644 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.224 1.305 -3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.895 0.717 -1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.959 -0.589 -2.689 1.00 0.00 H new ATOM 251 N ILE A 16 2.870 2.949 -1.090 1.00 0.00 N ATOM 252 CA ILE A 16 1.540 3.527 -1.008 1.00 0.00 C ATOM 253 C ILE A 16 1.624 4.907 -0.391 1.00 0.00 C ATOM 254 O ILE A 16 1.002 5.855 -0.860 1.00 0.00 O ATOM 255 CB ILE A 16 0.714 2.543 -0.181 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.702 1.235 -0.985 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.724 3.045 0.079 1.00 0.00 C ATOM 258 CD1 ILE A 16 -0.013 0.149 -0.209 1.00 0.00 C ATOM 0 H ILE A 16 3.018 2.174 -0.444 1.00 0.00 H new ATOM 0 HA ILE A 16 1.070 3.669 -1.981 1.00 0.00 H new ATOM 0 HB ILE A 16 1.153 2.414 0.808 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.207 1.393 -1.943 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.724 0.924 -1.202 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.266 2.307 0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.687 3.989 0.622 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.235 3.193 -0.872 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.014 -0.773 -0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.500 -0.020 0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.040 0.457 -0.015 1.00 0.00 H new ATOM 270 N PHE A 17 2.431 5.005 0.641 1.00 0.00 N ATOM 271 CA PHE A 17 2.645 6.283 1.320 1.00 0.00 C ATOM 272 C PHE A 17 3.347 7.297 0.412 1.00 0.00 C ATOM 273 O PHE A 17 3.309 8.500 0.680 1.00 0.00 O ATOM 274 CB PHE A 17 3.504 6.074 2.567 1.00 0.00 C ATOM 275 CG PHE A 17 2.667 6.120 3.829 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.640 7.071 3.986 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.925 5.200 4.848 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.886 7.089 5.165 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.173 5.222 6.023 1.00 0.00 C ATOM 280 CZ PHE A 17 1.153 6.168 6.186 1.00 0.00 C ATOM 0 H PHE A 17 2.953 4.223 1.035 1.00 0.00 H new ATOM 0 HA PHE A 17 1.664 6.674 1.591 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.015 5.113 2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.276 6.843 2.612 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.435 7.783 3.200 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.710 4.468 4.726 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.096 7.815 5.288 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.378 4.509 6.808 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.574 6.187 7.097 1.00 0.00 H new ATOM 290 N ASN A 18 3.986 6.811 -0.653 1.00 0.00 N ATOM 291 CA ASN A 18 4.695 7.691 -1.584 1.00 0.00 C ATOM 292 C ASN A 18 3.719 8.314 -2.572 1.00 0.00 C ATOM 293 O ASN A 18 4.125 8.919 -3.568 1.00 0.00 O ATOM 294 CB ASN A 18 5.788 6.907 -2.332 1.00 0.00 C ATOM 295 CG ASN A 18 7.070 6.847 -1.500 1.00 0.00 C ATOM 296 OD1 ASN A 18 7.038 6.992 -0.277 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.210 6.641 -2.099 1.00 0.00 N ATOM 0 H ASN A 18 4.028 5.820 -0.892 1.00 0.00 H new ATOM 0 HA ASN A 18 5.169 8.491 -1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.438 5.897 -2.545 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.992 7.382 -3.292 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.072 6.600 -1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.240 6.521 -3.111 1.00 0.00 H new ATOM 304 N LEU A 19 2.428 8.177 -2.275 1.00 0.00 N ATOM 305 CA LEU A 19 1.396 8.736 -3.119 1.00 0.00 C ATOM 306 C LEU A 19 1.125 10.163 -2.702 1.00 0.00 C ATOM 307 O LEU A 19 0.820 10.420 -1.534 1.00 0.00 O ATOM 308 CB LEU A 19 0.123 7.907 -3.018 1.00 0.00 C ATOM 309 CG LEU A 19 0.313 6.566 -3.742 1.00 0.00 C ATOM 310 CD1 LEU A 19 -1.035 5.884 -3.939 1.00 0.00 C ATOM 311 CD2 LEU A 19 0.964 6.792 -5.100 1.00 0.00 C ATOM 0 H LEU A 19 2.081 7.682 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 19 1.733 8.721 -4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.126 7.733 -1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.712 8.452 -3.458 1.00 0.00 H new ATOM 0 HG LEU A 19 0.956 5.931 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.890 4.934 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.497 5.705 -2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.683 6.525 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.094 5.835 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.328 7.438 -5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.936 7.265 -4.963 1.00 0.00 H new ATOM 323 N PRO A 20 1.265 11.102 -3.604 1.00 0.00 N ATOM 324 CA PRO A 20 1.071 12.523 -3.274 1.00 0.00 C ATOM 325 C PRO A 20 -0.392 12.950 -3.106 1.00 0.00 C ATOM 326 O PRO A 20 -0.662 14.152 -3.027 1.00 0.00 O ATOM 327 CB PRO A 20 1.717 13.294 -4.441 1.00 0.00 C ATOM 328 CG PRO A 20 2.238 12.273 -5.403 1.00 0.00 C ATOM 329 CD PRO A 20 1.626 10.931 -5.020 1.00 0.00 C ATOM 0 HA PRO A 20 1.520 12.731 -2.303 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.988 13.943 -4.925 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.524 13.933 -4.082 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.971 12.538 -6.426 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.326 12.225 -5.360 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.753 10.701 -5.631 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.335 10.114 -5.156 1.00 0.00 H new ATOM 337 N ASN A 21 -1.341 12.001 -3.089 1.00 0.00 N ATOM 338 CA ASN A 21 -2.747 12.373 -2.979 1.00 0.00 C ATOM 339 C ASN A 21 -3.433 11.648 -1.818 1.00 0.00 C ATOM 340 O ASN A 21 -4.545 12.014 -1.437 1.00 0.00 O ATOM 341 CB ASN A 21 -3.462 12.049 -4.293 1.00 0.00 C ATOM 342 CG ASN A 21 -2.469 11.957 -5.448 1.00 0.00 C ATOM 343 OD1 ASN A 21 -1.615 11.077 -5.466 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.524 12.820 -6.413 1.00 0.00 N ATOM 0 H ASN A 21 -1.162 10.999 -3.149 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.803 13.443 -2.779 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.000 11.106 -4.195 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.204 12.819 -4.507 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.858 12.766 -7.184 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.233 13.553 -6.402 1.00 0.00 H new ATOM 351 N LEU A 22 -2.776 10.625 -1.259 1.00 0.00 N ATOM 352 CA LEU A 22 -3.358 9.872 -0.147 1.00 0.00 C ATOM 353 C LEU A 22 -3.323 10.642 1.158 1.00 0.00 C ATOM 354 O LEU A 22 -2.575 11.606 1.327 1.00 0.00 O ATOM 355 CB LEU A 22 -2.585 8.585 0.131 1.00 0.00 C ATOM 356 CG LEU A 22 -2.589 7.623 -1.052 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.844 6.338 -0.643 1.00 0.00 C ATOM 358 CD2 LEU A 22 -4.023 7.265 -1.427 1.00 0.00 C ATOM 0 H LEU A 22 -1.854 10.304 -1.555 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.383 9.673 -0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.555 8.834 0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.018 8.087 0.999 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.101 8.093 -1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.838 5.639 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.818 6.584 -0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.348 5.881 0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.017 6.578 -2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.514 6.791 -0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.565 8.171 -1.699 1.00 0.00 H new ATOM 370 N ASN A 23 -4.093 10.113 2.097 1.00 0.00 N ATOM 371 CA ASN A 23 -4.150 10.616 3.453 1.00 0.00 C ATOM 372 C ASN A 23 -3.892 9.429 4.379 1.00 0.00 C ATOM 373 O ASN A 23 -4.006 8.274 3.952 1.00 0.00 O ATOM 374 CB ASN A 23 -5.511 11.272 3.749 1.00 0.00 C ATOM 375 CG ASN A 23 -6.666 10.348 3.366 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.604 9.144 3.590 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.725 10.850 2.794 1.00 0.00 N ATOM 0 H ASN A 23 -4.702 9.312 1.932 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.400 11.392 3.607 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.576 11.519 4.809 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.593 12.209 3.198 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.501 10.241 2.533 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.777 11.851 2.607 1.00 0.00 H new ATOM 384 N GLY A 24 -3.528 9.704 5.622 1.00 0.00 N ATOM 385 CA GLY A 24 -3.237 8.647 6.589 1.00 0.00 C ATOM 386 C GLY A 24 -4.338 7.584 6.628 1.00 0.00 C ATOM 387 O GLY A 24 -4.079 6.445 6.999 1.00 0.00 O ATOM 0 H GLY A 24 -3.426 10.650 5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.287 8.176 6.336 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.121 9.085 7.580 1.00 0.00 H new ATOM 391 N VAL A 25 -5.562 7.962 6.250 1.00 0.00 N ATOM 392 CA VAL A 25 -6.684 7.024 6.260 1.00 0.00 C ATOM 393 C VAL A 25 -6.588 6.021 5.106 1.00 0.00 C ATOM 394 O VAL A 25 -6.711 4.814 5.321 1.00 0.00 O ATOM 395 CB VAL A 25 -8.013 7.792 6.177 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.185 6.803 6.219 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.115 8.756 7.366 1.00 0.00 C ATOM 0 H VAL A 25 -5.799 8.903 5.936 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.644 6.465 7.195 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.050 8.354 5.244 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.126 7.351 6.160 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.112 6.116 5.376 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.152 6.239 7.151 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.056 9.303 7.311 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.078 8.191 8.297 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.284 9.460 7.336 1.00 0.00 H new ATOM 407 N GLN A 26 -6.385 6.527 3.884 1.00 0.00 N ATOM 408 CA GLN A 26 -6.297 5.677 2.708 1.00 0.00 C ATOM 409 C GLN A 26 -5.047 4.836 2.726 1.00 0.00 C ATOM 410 O GLN A 26 -5.104 3.634 2.465 1.00 0.00 O ATOM 411 CB GLN A 26 -6.316 6.556 1.469 1.00 0.00 C ATOM 412 CG GLN A 26 -7.703 7.194 1.353 1.00 0.00 C ATOM 413 CD GLN A 26 -7.641 8.512 0.588 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.586 8.869 -0.111 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.588 9.268 0.692 1.00 0.00 N ATOM 0 H GLN A 26 -6.279 7.523 3.692 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.148 4.996 2.702 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.548 7.327 1.538 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.095 5.965 0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.381 6.507 0.846 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.111 7.367 2.349 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.803 8.972 1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.547 10.157 0.193 1.00 0.00 H new ATOM 424 N VAL A 27 -3.917 5.461 3.044 1.00 0.00 N ATOM 425 CA VAL A 27 -2.671 4.725 3.088 1.00 0.00 C ATOM 426 C VAL A 27 -2.796 3.597 4.090 1.00 0.00 C ATOM 427 O VAL A 27 -2.553 2.449 3.760 1.00 0.00 O ATOM 428 CB VAL A 27 -1.517 5.639 3.510 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.213 4.832 3.460 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.429 6.840 2.560 1.00 0.00 C ATOM 0 H VAL A 27 -3.844 6.453 3.269 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.463 4.330 2.094 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.685 6.009 4.521 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.620 5.468 3.758 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.284 3.984 4.141 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.048 4.470 2.445 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.606 7.486 2.866 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.255 6.488 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.363 7.401 2.595 1.00 0.00 H new ATOM 440 N LYS A 28 -3.228 3.952 5.296 1.00 0.00 N ATOM 441 CA LYS A 28 -3.427 2.989 6.374 1.00 0.00 C ATOM 442 C LYS A 28 -4.356 1.889 5.915 1.00 0.00 C ATOM 443 O LYS A 28 -4.165 0.740 6.271 1.00 0.00 O ATOM 444 CB LYS A 28 -4.009 3.674 7.615 1.00 0.00 C ATOM 445 CG LYS A 28 -4.123 2.658 8.757 1.00 0.00 C ATOM 446 CD LYS A 28 -4.743 3.319 9.989 1.00 0.00 C ATOM 447 CE LYS A 28 -4.746 2.320 11.148 1.00 0.00 C ATOM 448 NZ LYS A 28 -5.532 2.879 12.285 1.00 0.00 N ATOM 0 H LYS A 28 -3.450 4.914 5.553 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.459 2.561 6.636 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.372 4.505 7.917 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.990 4.091 7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.734 1.812 8.442 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.137 2.264 9.003 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.177 4.210 10.262 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.760 3.643 9.770 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.178 1.373 10.824 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.724 2.112 11.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.534 2.200 13.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.101 3.772 12.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.510 3.055 11.978 1.00 0.00 H new ATOM 462 N ALA A 29 -5.341 2.246 5.103 1.00 0.00 N ATOM 463 CA ALA A 29 -6.273 1.266 4.582 1.00 0.00 C ATOM 464 C ALA A 29 -5.515 0.270 3.721 1.00 0.00 C ATOM 465 O ALA A 29 -5.737 -0.940 3.804 1.00 0.00 O ATOM 466 CB ALA A 29 -7.341 1.960 3.749 1.00 0.00 C ATOM 0 H ALA A 29 -5.512 3.203 4.794 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.755 0.744 5.409 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.038 1.218 3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.880 2.674 4.371 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.870 2.486 2.918 1.00 0.00 H new ATOM 472 N PHE A 30 -4.594 0.792 2.911 1.00 0.00 N ATOM 473 CA PHE A 30 -3.787 -0.032 2.072 1.00 0.00 C ATOM 474 C PHE A 30 -2.758 -0.747 2.936 1.00 0.00 C ATOM 475 O PHE A 30 -2.476 -1.926 2.726 1.00 0.00 O ATOM 476 CB PHE A 30 -3.163 0.824 0.975 1.00 0.00 C ATOM 477 CG PHE A 30 -4.279 1.502 0.193 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.362 0.741 -0.277 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.252 2.884 -0.041 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.398 1.358 -0.970 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.293 3.494 -0.733 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.365 2.731 -1.196 1.00 0.00 C ATOM 0 H PHE A 30 -4.403 1.791 2.833 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.381 -0.797 1.573 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.498 1.571 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.558 0.206 0.312 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.390 -0.324 -0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.422 3.476 0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.229 0.771 -1.333 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.271 4.559 -0.912 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.173 3.207 -1.732 1.00 0.00 H new ATOM 492 N ILE A 31 -2.250 -0.035 3.956 1.00 0.00 N ATOM 493 CA ILE A 31 -1.307 -0.630 4.893 1.00 0.00 C ATOM 494 C ILE A 31 -2.036 -1.750 5.650 1.00 0.00 C ATOM 495 O ILE A 31 -1.440 -2.765 6.003 1.00 0.00 O ATOM 496 CB ILE A 31 -0.750 0.388 5.932 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.241 1.722 5.309 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.422 -0.261 6.673 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.300 1.544 3.895 1.00 0.00 C ATOM 0 H ILE A 31 -2.478 0.941 4.144 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.457 -1.000 4.319 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.581 0.638 6.591 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.057 2.445 5.293 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.542 2.139 5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.823 0.440 7.405 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.077 -1.160 7.183 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.202 -0.526 5.959 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.640 2.506 3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.135 0.844 3.910 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.488 1.155 3.250 1.00 0.00 H new ATOM 511 N ASP A 32 -3.340 -1.538 5.897 1.00 0.00 N ATOM 512 CA ASP A 32 -4.161 -2.520 6.611 1.00 0.00 C ATOM 513 C ASP A 32 -4.340 -3.780 5.770 1.00 0.00 C ATOM 514 O ASP A 32 -4.227 -4.898 6.278 1.00 0.00 O ATOM 515 CB ASP A 32 -5.542 -1.920 6.953 1.00 0.00 C ATOM 516 CG ASP A 32 -5.441 -0.843 8.048 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.429 -0.788 8.734 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.388 -0.088 8.185 1.00 0.00 O ATOM 0 H ASP A 32 -3.843 -0.697 5.612 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.649 -2.784 7.537 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.982 -1.486 6.055 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.211 -2.714 7.284 1.00 0.00 H new ATOM 523 N SER A 33 -4.609 -3.583 4.479 1.00 0.00 N ATOM 524 CA SER A 33 -4.796 -4.700 3.555 1.00 0.00 C ATOM 525 C SER A 33 -3.506 -5.512 3.427 1.00 0.00 C ATOM 526 O SER A 33 -3.540 -6.711 3.143 1.00 0.00 O ATOM 527 CB SER A 33 -5.225 -4.174 2.187 1.00 0.00 C ATOM 528 OG SER A 33 -5.692 -5.259 1.397 1.00 0.00 O ATOM 0 H SER A 33 -4.702 -2.662 4.051 1.00 0.00 H new ATOM 0 HA SER A 33 -5.576 -5.353 3.947 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.010 -3.427 2.301 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.387 -3.683 1.693 1.00 0.00 H new ATOM 0 HG SER A 33 -6.253 -4.917 0.670 1.00 0.00 H new ATOM 534 N LEU A 34 -2.372 -4.840 3.640 1.00 0.00 N ATOM 535 CA LEU A 34 -1.059 -5.484 3.554 1.00 0.00 C ATOM 536 C LEU A 34 -0.982 -6.662 4.525 1.00 0.00 C ATOM 537 O LEU A 34 -0.510 -7.743 4.175 1.00 0.00 O ATOM 538 CB LEU A 34 0.037 -4.460 3.933 1.00 0.00 C ATOM 539 CG LEU A 34 1.006 -4.197 2.784 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.448 -5.514 2.132 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.301 -3.283 1.783 1.00 0.00 C ATOM 0 H LEU A 34 -2.337 -3.848 3.874 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.910 -5.843 2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.432 -3.523 4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.592 -4.828 4.796 1.00 0.00 H new ATOM 0 HG LEU A 34 1.911 -3.713 3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.138 -5.302 1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.945 -6.139 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.575 -6.038 1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.969 -3.075 0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.600 -3.773 1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.030 -2.347 2.272 1.00 0.00 H new ATOM 553 N ARG A 35 -1.461 -6.432 5.745 1.00 0.00 N ATOM 554 CA ARG A 35 -1.467 -7.468 6.782 1.00 0.00 C ATOM 555 C ARG A 35 -2.374 -8.627 6.372 1.00 0.00 C ATOM 556 O ARG A 35 -2.072 -9.791 6.640 1.00 0.00 O ATOM 557 CB ARG A 35 -1.962 -6.881 8.110 1.00 0.00 C ATOM 558 CG ARG A 35 -0.986 -5.799 8.607 1.00 0.00 C ATOM 559 CD ARG A 35 -1.684 -4.436 8.623 1.00 0.00 C ATOM 560 NE ARG A 35 -2.714 -4.404 9.659 1.00 0.00 N ATOM 561 CZ ARG A 35 -2.617 -3.590 10.704 1.00 0.00 C ATOM 562 NH1 ARG A 35 -1.988 -3.981 11.775 1.00 0.00 N ATOM 563 NH2 ARG A 35 -3.149 -2.404 10.657 1.00 0.00 N ATOM 0 H ARG A 35 -1.851 -5.538 6.043 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.449 -7.837 6.905 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.956 -6.453 7.979 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.051 -7.671 8.855 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.632 -6.048 9.607 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.110 -5.761 7.959 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.953 -3.648 8.803 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.132 -4.238 7.649 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.524 -5.019 9.578 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.571 -4.911 11.810 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.913 -3.357 12.578 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.641 -2.099 9.817 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.074 -1.779 11.460 1.00 0.00 H new ATOM 577 N ASP A 36 -3.484 -8.287 5.714 1.00 0.00 N ATOM 578 CA ASP A 36 -4.448 -9.283 5.253 1.00 0.00 C ATOM 579 C ASP A 36 -3.844 -10.142 4.148 1.00 0.00 C ATOM 580 O ASP A 36 -4.244 -11.291 3.948 1.00 0.00 O ATOM 581 CB ASP A 36 -5.714 -8.584 4.740 1.00 0.00 C ATOM 582 CG ASP A 36 -6.796 -9.615 4.419 1.00 0.00 C ATOM 583 OD1 ASP A 36 -7.491 -10.022 5.335 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.909 -9.986 3.261 1.00 0.00 O ATOM 0 H ASP A 36 -3.737 -7.325 5.489 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.708 -9.930 6.091 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.081 -7.884 5.491 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.480 -8.002 3.848 1.00 0.00 H new ATOM 589 N ASP A 37 -2.875 -9.568 3.447 1.00 0.00 N ATOM 590 CA ASP A 37 -2.196 -10.255 2.365 1.00 0.00 C ATOM 591 C ASP A 37 -0.938 -9.491 1.967 1.00 0.00 C ATOM 592 O ASP A 37 -1.018 -8.376 1.444 1.00 0.00 O ATOM 593 CB ASP A 37 -3.117 -10.408 1.152 1.00 0.00 C ATOM 594 CG ASP A 37 -2.567 -11.477 0.205 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.397 -11.400 -0.136 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.325 -12.355 -0.170 1.00 0.00 O ATOM 0 H ASP A 37 -2.542 -8.619 3.614 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.918 -11.249 2.715 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.120 -10.682 1.479 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.202 -9.456 0.628 1.00 0.00 H new ATOM 601 N PRO A 38 0.214 -10.066 2.207 1.00 0.00 N ATOM 602 CA PRO A 38 1.517 -9.433 1.875 1.00 0.00 C ATOM 603 C PRO A 38 1.843 -9.467 0.383 1.00 0.00 C ATOM 604 O PRO A 38 2.524 -8.572 -0.126 1.00 0.00 O ATOM 605 CB PRO A 38 2.535 -10.236 2.698 1.00 0.00 C ATOM 606 CG PRO A 38 1.761 -11.238 3.489 1.00 0.00 C ATOM 607 CD PRO A 38 0.419 -11.387 2.816 1.00 0.00 C ATOM 0 HA PRO A 38 1.518 -8.369 2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.254 -10.731 2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.103 -9.579 3.357 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.285 -12.193 3.520 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.641 -10.906 4.520 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.427 -12.180 2.069 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.367 -11.630 3.531 1.00 0.00 H new ATOM 615 N SER A 39 1.351 -10.492 -0.317 1.00 0.00 N ATOM 616 CA SER A 39 1.602 -10.613 -1.755 1.00 0.00 C ATOM 617 C SER A 39 0.765 -9.594 -2.523 1.00 0.00 C ATOM 618 O SER A 39 1.098 -9.222 -3.649 1.00 0.00 O ATOM 619 CB SER A 39 1.280 -12.034 -2.239 1.00 0.00 C ATOM 620 OG SER A 39 -0.128 -12.202 -2.354 1.00 0.00 O ATOM 0 H SER A 39 0.784 -11.241 0.082 1.00 0.00 H new ATOM 0 HA SER A 39 2.658 -10.414 -1.940 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.756 -12.215 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.686 -12.766 -1.540 1.00 0.00 H new ATOM 0 HG SER A 39 -0.541 -12.118 -1.469 1.00 0.00 H new ATOM 626 N GLN A 40 -0.322 -9.152 -1.894 1.00 0.00 N ATOM 627 CA GLN A 40 -1.221 -8.176 -2.500 1.00 0.00 C ATOM 628 C GLN A 40 -0.632 -6.790 -2.506 1.00 0.00 C ATOM 629 O GLN A 40 -1.197 -5.913 -3.132 1.00 0.00 O ATOM 630 CB GLN A 40 -2.553 -8.122 -1.741 1.00 0.00 C ATOM 631 CG GLN A 40 -3.390 -9.366 -2.036 1.00 0.00 C ATOM 632 CD GLN A 40 -3.922 -9.324 -3.465 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.661 -8.409 -3.829 1.00 0.00 O ATOM 634 NE2 GLN A 40 -3.587 -10.265 -4.305 1.00 0.00 N ATOM 0 H GLN A 40 -0.601 -9.457 -0.961 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.379 -8.501 -3.528 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.365 -8.049 -0.670 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.106 -7.228 -2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.785 -10.261 -1.893 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.221 -9.427 -1.334 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.975 -11.023 -4.004 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.937 -10.242 -5.263 1.00 0.00 H new ATOM 643 N SER A 41 0.481 -6.590 -1.809 1.00 0.00 N ATOM 644 CA SER A 41 1.090 -5.270 -1.703 1.00 0.00 C ATOM 645 C SER A 41 1.026 -4.486 -3.006 1.00 0.00 C ATOM 646 O SER A 41 0.686 -3.310 -2.986 1.00 0.00 O ATOM 647 CB SER A 41 2.558 -5.430 -1.299 1.00 0.00 C ATOM 648 OG SER A 41 3.137 -6.500 -2.038 1.00 0.00 O ATOM 0 H SER A 41 0.980 -7.326 -1.309 1.00 0.00 H new ATOM 0 HA SER A 41 0.528 -4.712 -0.954 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.102 -4.505 -1.490 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.633 -5.629 -0.230 1.00 0.00 H new ATOM 0 HG SER A 41 3.033 -7.337 -1.539 1.00 0.00 H new ATOM 654 N ALA A 42 1.303 -5.137 -4.125 1.00 0.00 N ATOM 655 CA ALA A 42 1.246 -4.472 -5.415 1.00 0.00 C ATOM 656 C ALA A 42 -0.184 -4.049 -5.750 1.00 0.00 C ATOM 657 O ALA A 42 -0.411 -2.998 -6.347 1.00 0.00 O ATOM 658 CB ALA A 42 1.765 -5.416 -6.488 1.00 0.00 C ATOM 0 H ALA A 42 1.568 -6.121 -4.165 1.00 0.00 H new ATOM 0 HA ALA A 42 1.866 -3.576 -5.374 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.724 -4.921 -7.458 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.796 -5.690 -6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.148 -6.314 -6.512 1.00 0.00 H new ATOM 664 N ASN A 43 -1.138 -4.878 -5.345 1.00 0.00 N ATOM 665 CA ASN A 43 -2.545 -4.610 -5.562 1.00 0.00 C ATOM 666 C ASN A 43 -2.997 -3.474 -4.656 1.00 0.00 C ATOM 667 O ASN A 43 -3.754 -2.605 -5.048 1.00 0.00 O ATOM 668 CB ASN A 43 -3.360 -5.866 -5.271 1.00 0.00 C ATOM 669 CG ASN A 43 -4.749 -5.780 -5.903 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.208 -4.703 -6.287 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.445 -6.870 -6.034 1.00 0.00 N ATOM 0 H ASN A 43 -0.953 -5.754 -4.857 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.700 -4.319 -6.601 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.836 -6.741 -5.656 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.455 -6.000 -4.193 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.373 -6.835 -6.455 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.063 -7.760 -5.715 1.00 0.00 H new ATOM 678 N LEU A 44 -2.482 -3.506 -3.438 1.00 0.00 N ATOM 679 CA LEU A 44 -2.762 -2.502 -2.429 1.00 0.00 C ATOM 680 C LEU A 44 -2.193 -1.214 -2.939 1.00 0.00 C ATOM 681 O LEU A 44 -2.803 -0.158 -2.834 1.00 0.00 O ATOM 682 CB LEU A 44 -2.141 -2.968 -1.104 1.00 0.00 C ATOM 683 CG LEU A 44 -2.585 -4.422 -0.894 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.130 -4.991 0.424 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.088 -4.513 -0.985 1.00 0.00 C ATOM 0 H LEU A 44 -1.850 -4.240 -3.120 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.825 -2.355 -2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.054 -2.897 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.474 -2.339 -0.278 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.115 -5.013 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.475 -6.021 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.041 -4.967 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.544 -4.397 1.239 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.400 -5.547 -0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.538 -3.884 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.414 -4.174 -1.968 1.00 0.00 H new ATOM 697 N LEU A 45 -1.050 -1.370 -3.588 1.00 0.00 N ATOM 698 CA LEU A 45 -0.385 -0.278 -4.256 1.00 0.00 C ATOM 699 C LEU A 45 -1.301 0.223 -5.347 1.00 0.00 C ATOM 700 O LEU A 45 -1.480 1.414 -5.537 1.00 0.00 O ATOM 701 CB LEU A 45 0.870 -0.802 -4.959 1.00 0.00 C ATOM 702 CG LEU A 45 2.145 -0.278 -4.355 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.054 1.242 -4.139 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.335 -1.074 -3.072 1.00 0.00 C ATOM 0 H LEU A 45 -0.561 -2.262 -3.663 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.135 0.496 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.875 -1.891 -4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.832 -0.524 -6.012 1.00 0.00 H new ATOM 0 HG LEU A 45 3.013 -0.408 -5.002 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.985 1.604 -3.702 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.887 1.736 -5.096 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.226 1.465 -3.466 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.248 -0.748 -2.573 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.483 -0.910 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.411 -2.135 -3.310 1.00 0.00 H new ATOM 716 N ALA A 46 -1.860 -0.753 -6.061 1.00 0.00 N ATOM 717 CA ALA A 46 -2.758 -0.503 -7.177 1.00 0.00 C ATOM 718 C ALA A 46 -3.964 0.259 -6.697 1.00 0.00 C ATOM 719 O ALA A 46 -4.371 1.262 -7.281 1.00 0.00 O ATOM 720 CB ALA A 46 -3.224 -1.839 -7.756 1.00 0.00 C ATOM 0 H ALA A 46 -1.699 -1.743 -5.877 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.233 0.076 -7.937 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.898 -1.657 -8.593 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.360 -2.407 -8.102 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.747 -2.407 -6.986 1.00 0.00 H new ATOM 726 N GLU A 47 -4.498 -0.229 -5.595 1.00 0.00 N ATOM 727 CA GLU A 47 -5.625 0.372 -4.956 1.00 0.00 C ATOM 728 C GLU A 47 -5.234 1.749 -4.472 1.00 0.00 C ATOM 729 O GLU A 47 -6.035 2.684 -4.463 1.00 0.00 O ATOM 730 CB GLU A 47 -6.004 -0.503 -3.784 1.00 0.00 C ATOM 731 CG GLU A 47 -6.696 -1.799 -4.246 1.00 0.00 C ATOM 732 CD GLU A 47 -7.840 -1.504 -5.222 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.715 -0.727 -4.873 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.821 -2.062 -6.306 1.00 0.00 O ATOM 0 H GLU A 47 -4.149 -1.063 -5.122 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.467 0.466 -5.641 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.111 -0.751 -3.210 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.668 0.047 -3.118 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.966 -2.452 -4.725 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.084 -2.335 -3.380 1.00 0.00 H new ATOM 741 N ALA A 48 -3.971 1.849 -4.090 1.00 0.00 N ATOM 742 CA ALA A 48 -3.413 3.094 -3.623 1.00 0.00 C ATOM 743 C ALA A 48 -3.310 4.061 -4.778 1.00 0.00 C ATOM 744 O ALA A 48 -3.707 5.217 -4.668 1.00 0.00 O ATOM 745 CB ALA A 48 -2.016 2.853 -3.066 1.00 0.00 C ATOM 0 H ALA A 48 -3.312 1.070 -4.097 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.057 3.504 -2.845 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.597 3.796 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.072 2.148 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.378 2.442 -3.849 1.00 0.00 H new ATOM 751 N LYS A 49 -2.798 3.552 -5.897 1.00 0.00 N ATOM 752 CA LYS A 49 -2.659 4.348 -7.104 1.00 0.00 C ATOM 753 C LYS A 49 -4.038 4.789 -7.530 1.00 0.00 C ATOM 754 O LYS A 49 -4.236 5.899 -8.006 1.00 0.00 O ATOM 755 CB LYS A 49 -2.042 3.521 -8.241 1.00 0.00 C ATOM 756 CG LYS A 49 -0.622 3.013 -7.902 1.00 0.00 C ATOM 757 CD LYS A 49 0.106 3.968 -6.955 1.00 0.00 C ATOM 758 CE LYS A 49 1.565 3.528 -6.788 1.00 0.00 C ATOM 759 NZ LYS A 49 2.384 4.092 -7.897 1.00 0.00 N ATOM 0 H LYS A 49 -2.473 2.589 -5.988 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.009 5.198 -6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.687 2.669 -8.457 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.001 4.127 -9.146 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.688 2.026 -7.445 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.046 2.901 -8.821 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.066 4.984 -7.348 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.392 3.982 -5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.951 3.868 -5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.630 2.440 -6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.374 3.794 -7.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.020 3.746 -8.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.331 5.130 -7.875 1.00 0.00 H new ATOM 773 N LYS A 50 -4.991 3.888 -7.320 1.00 0.00 N ATOM 774 CA LYS A 50 -6.378 4.159 -7.649 1.00 0.00 C ATOM 775 C LYS A 50 -6.907 5.265 -6.756 1.00 0.00 C ATOM 776 O LYS A 50 -7.622 6.158 -7.215 1.00 0.00 O ATOM 777 CB LYS A 50 -7.218 2.886 -7.498 1.00 0.00 C ATOM 778 CG LYS A 50 -7.044 1.999 -8.737 1.00 0.00 C ATOM 779 CD LYS A 50 -7.515 0.579 -8.411 1.00 0.00 C ATOM 780 CE LYS A 50 -9.004 0.591 -8.048 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.541 -0.798 -8.100 1.00 0.00 N ATOM 0 H LYS A 50 -4.824 2.963 -6.923 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.445 4.486 -8.687 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.913 2.342 -6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.269 3.146 -7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.618 2.403 -9.571 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.999 1.986 -9.046 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.346 -0.074 -9.267 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.933 0.175 -7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.142 1.008 -7.051 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.552 1.230 -8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.565 -0.781 -7.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.361 -1.205 -9.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.072 -1.379 -7.376 1.00 0.00 H new ATOM 795 N LEU A 51 -6.515 5.218 -5.485 1.00 0.00 N ATOM 796 CA LEU A 51 -6.925 6.249 -4.541 1.00 0.00 C ATOM 797 C LEU A 51 -6.216 7.552 -4.878 1.00 0.00 C ATOM 798 O LEU A 51 -6.833 8.616 -4.908 1.00 0.00 O ATOM 799 CB LEU A 51 -6.628 5.829 -3.086 1.00 0.00 C ATOM 800 CG LEU A 51 -7.945 5.569 -2.330 1.00 0.00 C ATOM 801 CD1 LEU A 51 -8.786 6.855 -2.275 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.744 4.459 -3.037 1.00 0.00 C ATOM 0 H LEU A 51 -5.922 4.487 -5.091 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.003 6.390 -4.625 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.011 4.930 -3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.059 6.611 -2.583 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.710 5.253 -1.314 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.715 6.660 -1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.226 7.634 -1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.015 7.184 -3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.674 4.280 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.970 4.767 -4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.154 3.543 -3.057 1.00 0.00 H new ATOM 814 N ASN A 52 -4.912 7.452 -5.143 1.00 0.00 N ATOM 815 CA ASN A 52 -4.117 8.615 -5.493 1.00 0.00 C ATOM 816 C ASN A 52 -4.612 9.232 -6.790 1.00 0.00 C ATOM 817 O ASN A 52 -4.753 10.442 -6.886 1.00 0.00 O ATOM 818 CB ASN A 52 -2.641 8.216 -5.614 1.00 0.00 C ATOM 819 CG ASN A 52 -2.105 8.334 -7.048 1.00 0.00 C ATOM 820 OD1 ASN A 52 -2.002 7.339 -7.761 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.754 9.495 -7.507 1.00 0.00 N ATOM 0 H ASN A 52 -4.391 6.575 -5.120 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.218 9.361 -4.705 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.044 8.847 -4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.518 7.189 -5.269 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.394 9.580 -8.457 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.838 10.323 -6.918 1.00 0.00 H new ATOM 828 N ASP A 53 -4.860 8.378 -7.781 1.00 0.00 N ATOM 829 CA ASP A 53 -5.333 8.832 -9.081 1.00 0.00 C ATOM 830 C ASP A 53 -6.656 9.555 -8.918 1.00 0.00 C ATOM 831 O ASP A 53 -6.887 10.611 -9.510 1.00 0.00 O ATOM 832 CB ASP A 53 -5.498 7.640 -10.031 1.00 0.00 C ATOM 833 CG ASP A 53 -5.925 8.135 -11.414 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.058 8.541 -12.172 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.114 8.114 -11.690 1.00 0.00 O ATOM 0 H ASP A 53 -4.740 7.368 -7.705 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.600 9.517 -9.507 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.560 7.090 -10.105 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.243 6.949 -9.636 1.00 0.00 H new ATOM 840 N ALA A 54 -7.496 8.979 -8.080 1.00 0.00 N ATOM 841 CA ALA A 54 -8.792 9.548 -7.779 1.00 0.00 C ATOM 842 C ALA A 54 -8.609 10.874 -7.050 1.00 0.00 C ATOM 843 O ALA A 54 -9.413 11.797 -7.202 1.00 0.00 O ATOM 844 CB ALA A 54 -9.582 8.581 -6.900 1.00 0.00 C ATOM 0 H ALA A 54 -7.299 8.106 -7.591 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.338 9.720 -8.706 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.558 9.010 -6.673 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.714 7.636 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.038 8.406 -5.972 1.00 0.00 H new ATOM 850 N GLN A 55 -7.533 10.952 -6.262 1.00 0.00 N ATOM 851 CA GLN A 55 -7.217 12.157 -5.503 1.00 0.00 C ATOM 852 C GLN A 55 -6.275 13.068 -6.288 1.00 0.00 C ATOM 853 O GLN A 55 -5.930 14.162 -5.833 1.00 0.00 O ATOM 854 CB GLN A 55 -6.583 11.735 -4.179 1.00 0.00 C ATOM 855 CG GLN A 55 -7.678 11.260 -3.225 1.00 0.00 C ATOM 856 CD GLN A 55 -7.042 10.676 -1.980 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.137 11.261 -0.901 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.381 9.556 -2.071 1.00 0.00 N ATOM 0 H GLN A 55 -6.866 10.190 -6.135 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.129 12.723 -5.316 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.859 10.937 -4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.039 12.571 -3.740 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.329 12.092 -2.958 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.302 10.511 -3.714 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.308 9.079 -2.969 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.937 9.157 -1.244 1.00 0.00 H new ATOM 867 N ALA A 56 -5.864 12.605 -7.469 1.00 0.00 N ATOM 868 CA ALA A 56 -4.962 13.367 -8.325 1.00 0.00 C ATOM 869 C ALA A 56 -5.754 14.170 -9.345 1.00 0.00 C ATOM 870 O ALA A 56 -6.780 13.706 -9.846 1.00 0.00 O ATOM 871 CB ALA A 56 -4.011 12.419 -9.060 1.00 0.00 C ATOM 0 H ALA A 56 -6.144 11.703 -7.853 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.387 14.049 -7.699 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.341 12.997 -9.697 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.425 11.856 -8.333 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.589 11.728 -9.674 1.00 0.00 H new