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 23 ASN : amide:sc= -0.491 K(o=-19,f=-11) USER MOD Set 1.2: A 26 GLN : amide:sc= -12! C(o=-19!,f=-11!) USER MOD Set 1.3: A 55 GLN : amide:sc= -7! C(o=-19!,f=-16!) USER MOD Set 2.1: A 21 ASN : amide:sc= -2.99 K(o=-6,f=-2.2) USER MOD Set 2.2: A 52 ASN : amide:sc= -2.98 K(o=-6,f=-9.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.482 USER MOD Single : A 18 ASN : amide:sc= -2.71 X(o=-2.7,f=-2.3) USER MOD Single : A 28 LYS NZ :NH3+ 130:sc= 0.118 (180deg=-0.0873) USER MOD Single : A 33 SER OG : rot 150:sc= -0.732 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -3.45 K(o=-3.5,f=-6.5!) USER MOD Single : A 41 SER OG : rot 180:sc= -0.507 USER MOD Single : A 43 ASN : amide:sc=-0.00502 K(o=-0.005,f=-1.5) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 175:sc= -1.13 (180deg=-1.19) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.506 -2.732 2.339 1.00 0.00 N ATOM 165 CA TRP A 11 7.724 -2.362 0.966 1.00 0.00 C ATOM 166 C TRP A 11 6.536 -1.595 0.410 1.00 0.00 C ATOM 167 O TRP A 11 6.680 -0.499 -0.111 1.00 0.00 O ATOM 168 CB TRP A 11 7.913 -3.640 0.143 1.00 0.00 C ATOM 169 CG TRP A 11 8.477 -3.278 -1.167 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.781 -3.111 -1.393 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.789 -3.024 -2.422 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.956 -2.734 -2.714 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.753 -2.684 -3.393 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.437 -3.053 -2.805 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.392 -2.379 -4.706 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.067 -2.750 -4.125 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.044 -2.415 -5.074 1.00 0.00 C ATOM 0 HA TRP A 11 8.606 -1.723 0.910 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.578 -4.330 0.663 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.959 -4.152 0.015 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.569 -3.247 -0.667 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.861 -2.520 -3.134 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.679 -3.310 -2.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.148 -2.117 -5.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.026 -2.775 -4.411 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.755 -2.185 -6.089 1.00 0.00 H new ATOM 188 N ALA A 12 5.356 -2.169 0.522 1.00 0.00 N ATOM 189 CA ALA A 12 4.178 -1.495 0.017 1.00 0.00 C ATOM 190 C ALA A 12 3.785 -0.291 0.864 1.00 0.00 C ATOM 191 O ALA A 12 3.215 0.663 0.358 1.00 0.00 O ATOM 192 CB ALA A 12 3.014 -2.453 -0.083 1.00 0.00 C ATOM 0 H ALA A 12 5.188 -3.080 0.948 1.00 0.00 H new ATOM 0 HA ALA A 12 4.433 -1.128 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.140 -1.925 -0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.270 -3.268 -0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.791 -2.859 0.904 1.00 0.00 H new ATOM 198 N THR A 13 4.041 -0.360 2.165 1.00 0.00 N ATOM 199 CA THR A 13 3.625 0.724 3.055 1.00 0.00 C ATOM 200 C THR A 13 4.236 2.043 2.649 1.00 0.00 C ATOM 201 O THR A 13 3.517 3.029 2.516 1.00 0.00 O ATOM 202 CB THR A 13 3.990 0.413 4.514 1.00 0.00 C ATOM 203 OG1 THR A 13 3.327 -0.773 4.921 1.00 0.00 O ATOM 204 CG2 THR A 13 3.559 1.576 5.426 1.00 0.00 C ATOM 0 H THR A 13 4.523 -1.134 2.622 1.00 0.00 H new ATOM 0 HA THR A 13 2.541 0.805 2.970 1.00 0.00 H new ATOM 0 HB THR A 13 5.069 0.280 4.591 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.559 -0.975 5.851 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.822 1.346 6.458 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.068 2.489 5.117 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.481 1.718 5.350 1.00 0.00 H new ATOM 212 N TRP A 14 5.543 2.057 2.423 1.00 0.00 N ATOM 213 CA TRP A 14 6.204 3.280 2.007 1.00 0.00 C ATOM 214 C TRP A 14 5.788 3.632 0.554 1.00 0.00 C ATOM 215 O TRP A 14 5.592 4.806 0.240 1.00 0.00 O ATOM 216 CB TRP A 14 7.736 3.144 2.193 1.00 0.00 C ATOM 217 CG TRP A 14 8.401 3.358 0.888 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.642 4.550 0.301 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.836 2.350 -0.025 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.176 4.318 -0.949 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.315 2.969 -1.188 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.852 0.964 0.050 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.780 2.224 -2.250 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.323 0.209 -1.015 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.779 0.836 -2.167 1.00 0.00 C ATOM 0 H TRP A 14 6.156 1.247 2.520 1.00 0.00 H new ATOM 0 HA TRP A 14 5.890 4.114 2.635 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.093 3.872 2.921 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.982 2.156 2.583 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.449 5.519 0.736 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.434 5.050 -1.610 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.496 0.470 0.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.143 2.715 -3.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.335 -0.869 -0.948 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.133 0.245 -2.999 1.00 0.00 H new ATOM 236 N GLU A 15 5.655 2.611 -0.329 1.00 0.00 N ATOM 237 CA GLU A 15 5.266 2.850 -1.727 1.00 0.00 C ATOM 238 C GLU A 15 3.931 3.581 -1.815 1.00 0.00 C ATOM 239 O GLU A 15 3.786 4.568 -2.538 1.00 0.00 O ATOM 240 CB GLU A 15 5.074 1.490 -2.398 1.00 0.00 C ATOM 241 CG GLU A 15 6.404 0.819 -2.689 1.00 0.00 C ATOM 242 CD GLU A 15 6.955 1.300 -4.032 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.495 2.393 -4.075 1.00 0.00 O ATOM 244 OE2 GLU A 15 6.822 0.572 -5.000 1.00 0.00 O ATOM 0 H GLU A 15 5.810 1.630 -0.095 1.00 0.00 H new ATOM 0 HA GLU A 15 6.040 3.452 -2.204 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.474 0.847 -1.754 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.519 1.617 -3.327 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.115 1.044 -1.894 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.278 -0.264 -2.706 1.00 0.00 H new ATOM 251 N ILE A 16 2.979 3.079 -1.063 1.00 0.00 N ATOM 252 CA ILE A 16 1.635 3.639 -1.000 1.00 0.00 C ATOM 253 C ILE A 16 1.693 5.001 -0.343 1.00 0.00 C ATOM 254 O ILE A 16 1.082 5.960 -0.800 1.00 0.00 O ATOM 255 CB ILE A 16 0.806 2.629 -0.206 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.829 1.340 -1.030 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.647 3.098 0.038 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.137 0.229 -0.267 1.00 0.00 C ATOM 0 H ILE A 16 3.110 2.261 -0.468 1.00 0.00 H new ATOM 0 HA ILE A 16 1.184 3.795 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 16 1.229 2.495 0.790 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.332 1.501 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.858 1.056 -1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.184 2.338 0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.638 4.032 0.599 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.144 3.254 -0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.157 -0.686 -0.859 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.653 0.061 0.678 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.897 0.512 -0.071 1.00 0.00 H new ATOM 270 N PHE A 17 2.475 5.071 0.712 1.00 0.00 N ATOM 271 CA PHE A 17 2.670 6.321 1.440 1.00 0.00 C ATOM 272 C PHE A 17 3.334 7.393 0.566 1.00 0.00 C ATOM 273 O PHE A 17 3.255 8.583 0.877 1.00 0.00 O ATOM 274 CB PHE A 17 3.555 6.066 2.662 1.00 0.00 C ATOM 275 CG PHE A 17 2.745 6.024 3.943 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.674 6.914 4.159 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.079 5.086 4.926 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.952 6.850 5.356 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.360 5.030 6.120 1.00 0.00 C ATOM 280 CZ PHE A 17 1.294 5.912 6.338 1.00 0.00 C ATOM 0 H PHE A 17 2.991 4.277 1.092 1.00 0.00 H new ATOM 0 HA PHE A 17 1.688 6.684 1.742 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.086 5.122 2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.310 6.849 2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.412 7.641 3.405 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.898 4.402 4.759 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.127 7.527 5.523 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.625 4.306 6.877 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.737 5.869 7.262 1.00 0.00 H new ATOM 290 N ASN A 18 3.987 6.967 -0.517 1.00 0.00 N ATOM 291 CA ASN A 18 4.664 7.903 -1.417 1.00 0.00 C ATOM 292 C ASN A 18 3.696 8.461 -2.450 1.00 0.00 C ATOM 293 O ASN A 18 4.113 9.035 -3.461 1.00 0.00 O ATOM 294 CB ASN A 18 5.845 7.212 -2.121 1.00 0.00 C ATOM 295 CG ASN A 18 7.036 7.088 -1.173 1.00 0.00 C ATOM 296 OD1 ASN A 18 6.903 7.265 0.039 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.211 6.805 -1.663 1.00 0.00 N ATOM 0 H ASN A 18 4.061 5.987 -0.791 1.00 0.00 H new ATOM 0 HA ASN A 18 5.044 8.731 -0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.542 6.223 -2.465 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.134 7.782 -3.004 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.018 6.731 -1.043 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.323 6.658 -2.666 1.00 0.00 H new ATOM 304 N LEU A 19 2.401 8.308 -2.184 1.00 0.00 N ATOM 305 CA LEU A 19 1.390 8.810 -3.087 1.00 0.00 C ATOM 306 C LEU A 19 1.071 10.244 -2.734 1.00 0.00 C ATOM 307 O LEU A 19 0.767 10.546 -1.576 1.00 0.00 O ATOM 308 CB LEU A 19 0.135 7.951 -3.014 1.00 0.00 C ATOM 309 CG LEU A 19 0.373 6.613 -3.731 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.952 5.916 -4.004 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.075 6.838 -5.059 1.00 0.00 C ATOM 0 H LEU A 19 2.037 7.842 -1.353 1.00 0.00 H new ATOM 0 HA LEU A 19 1.769 8.768 -4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.134 7.773 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.702 8.476 -3.474 1.00 0.00 H new ATOM 0 HG LEU A 19 0.994 5.994 -3.083 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.767 4.970 -4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.465 5.727 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.574 6.551 -4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.235 5.880 -5.553 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.458 7.474 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.036 7.322 -4.885 1.00 0.00 H new ATOM 323 N PRO A 20 1.181 11.144 -3.680 1.00 0.00 N ATOM 324 CA PRO A 20 0.952 12.571 -3.411 1.00 0.00 C ATOM 325 C PRO A 20 -0.509 12.978 -3.183 1.00 0.00 C ATOM 326 O PRO A 20 -0.770 14.175 -3.036 1.00 0.00 O ATOM 327 CB PRO A 20 1.527 13.309 -4.633 1.00 0.00 C ATOM 328 CG PRO A 20 2.065 12.267 -5.563 1.00 0.00 C ATOM 329 CD PRO A 20 1.538 10.916 -5.093 1.00 0.00 C ATOM 0 HA PRO A 20 1.434 12.828 -2.468 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.755 13.902 -5.124 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.315 13.999 -4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.748 12.467 -6.587 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.155 12.276 -5.559 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.674 10.600 -5.677 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.293 10.136 -5.193 1.00 0.00 H new ATOM 337 N ASN A 21 -1.473 12.034 -3.169 1.00 0.00 N ATOM 338 CA ASN A 21 -2.862 12.435 -2.978 1.00 0.00 C ATOM 339 C ASN A 21 -3.540 11.631 -1.878 1.00 0.00 C ATOM 340 O ASN A 21 -4.675 11.927 -1.520 1.00 0.00 O ATOM 341 CB ASN A 21 -3.623 12.273 -4.297 1.00 0.00 C ATOM 342 CG ASN A 21 -2.923 13.038 -5.419 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.582 14.209 -5.259 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.688 12.441 -6.552 1.00 0.00 N ATOM 0 H ASN A 21 -1.316 11.033 -3.283 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.874 13.480 -2.668 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.690 11.217 -4.557 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.643 12.639 -4.182 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.221 12.944 -7.306 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.971 11.470 -6.685 1.00 0.00 H new ATOM 351 N LEU A 22 -2.851 10.623 -1.334 1.00 0.00 N ATOM 352 CA LEU A 22 -3.431 9.804 -0.276 1.00 0.00 C ATOM 353 C LEU A 22 -3.594 10.550 1.033 1.00 0.00 C ATOM 354 O LEU A 22 -2.963 11.579 1.284 1.00 0.00 O ATOM 355 CB LEU A 22 -2.543 8.606 0.039 1.00 0.00 C ATOM 356 CG LEU A 22 -2.545 7.573 -1.083 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.730 6.348 -0.636 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.973 7.131 -1.374 1.00 0.00 C ATOM 0 H LEU A 22 -1.904 10.360 -1.607 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.406 9.505 -0.661 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.523 8.948 0.213 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.883 8.137 0.962 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.109 8.013 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.726 5.604 -1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.706 6.652 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.180 5.919 0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.969 6.393 -2.176 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.407 6.690 -0.477 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.566 7.994 -1.677 1.00 0.00 H new ATOM 370 N ASN A 23 -4.403 9.934 1.886 1.00 0.00 N ATOM 371 CA ASN A 23 -4.645 10.409 3.232 1.00 0.00 C ATOM 372 C ASN A 23 -4.141 9.323 4.167 1.00 0.00 C ATOM 373 O ASN A 23 -4.150 8.145 3.797 1.00 0.00 O ATOM 374 CB ASN A 23 -6.143 10.619 3.485 1.00 0.00 C ATOM 375 CG ASN A 23 -6.791 11.372 2.331 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.244 12.356 1.834 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.937 10.954 1.874 1.00 0.00 N ATOM 0 H ASN A 23 -4.913 9.081 1.655 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.142 11.363 3.389 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.632 9.654 3.614 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.285 11.175 4.412 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.386 11.443 1.100 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.385 10.138 2.290 1.00 0.00 H new ATOM 384 N GLY A 24 -3.722 9.697 5.369 1.00 0.00 N ATOM 385 CA GLY A 24 -3.245 8.713 6.334 1.00 0.00 C ATOM 386 C GLY A 24 -4.265 7.584 6.482 1.00 0.00 C ATOM 387 O GLY A 24 -3.914 6.463 6.833 1.00 0.00 O ATOM 0 H GLY A 24 -3.702 10.663 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.287 8.308 6.008 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.077 9.191 7.299 1.00 0.00 H new ATOM 391 N VAL A 25 -5.534 7.902 6.188 1.00 0.00 N ATOM 392 CA VAL A 25 -6.614 6.925 6.269 1.00 0.00 C ATOM 393 C VAL A 25 -6.545 5.935 5.105 1.00 0.00 C ATOM 394 O VAL A 25 -6.620 4.723 5.314 1.00 0.00 O ATOM 395 CB VAL A 25 -7.967 7.651 6.252 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.105 6.626 6.339 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.046 8.605 7.453 1.00 0.00 C ATOM 0 H VAL A 25 -5.832 8.832 5.892 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.507 6.368 7.200 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.063 8.218 5.326 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.064 7.145 6.327 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.049 5.947 5.488 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.012 6.057 7.264 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.005 9.122 7.444 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.949 8.035 8.377 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.239 9.335 7.391 1.00 0.00 H new ATOM 407 N GLN A 26 -6.413 6.460 3.880 1.00 0.00 N ATOM 408 CA GLN A 26 -6.350 5.620 2.694 1.00 0.00 C ATOM 409 C GLN A 26 -5.084 4.800 2.681 1.00 0.00 C ATOM 410 O GLN A 26 -5.125 3.601 2.403 1.00 0.00 O ATOM 411 CB GLN A 26 -6.430 6.499 1.452 1.00 0.00 C ATOM 412 CG GLN A 26 -7.797 7.189 1.433 1.00 0.00 C ATOM 413 CD GLN A 26 -7.993 7.997 0.151 1.00 0.00 C ATOM 414 OE1 GLN A 26 -9.001 8.685 0.003 1.00 0.00 O ATOM 415 NE2 GLN A 26 -7.098 7.948 -0.794 1.00 0.00 N ATOM 0 H GLN A 26 -6.349 7.461 3.692 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.192 4.928 2.704 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.631 7.241 1.461 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.297 5.897 0.553 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.585 6.441 1.518 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.887 7.847 2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.261 7.378 -0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.235 8.480 -1.654 1.00 0.00 H new ATOM 424 N VAL A 27 -3.964 5.436 3.011 1.00 0.00 N ATOM 425 CA VAL A 27 -2.703 4.720 3.046 1.00 0.00 C ATOM 426 C VAL A 27 -2.810 3.588 4.045 1.00 0.00 C ATOM 427 O VAL A 27 -2.542 2.444 3.716 1.00 0.00 O ATOM 428 CB VAL A 27 -1.565 5.650 3.475 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.255 4.854 3.454 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.471 6.838 2.513 1.00 0.00 C ATOM 0 H VAL A 27 -3.907 6.425 3.253 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.489 4.336 2.049 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.753 6.032 4.478 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.569 5.501 3.757 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.329 4.013 4.144 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.072 4.481 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.659 7.495 2.825 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.277 6.475 1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.410 7.391 2.525 1.00 0.00 H new ATOM 440 N LYS A 28 -3.256 3.936 5.248 1.00 0.00 N ATOM 441 CA LYS A 28 -3.443 2.974 6.328 1.00 0.00 C ATOM 442 C LYS A 28 -4.341 1.852 5.861 1.00 0.00 C ATOM 443 O LYS A 28 -4.138 0.711 6.232 1.00 0.00 O ATOM 444 CB LYS A 28 -4.055 3.645 7.560 1.00 0.00 C ATOM 445 CG LYS A 28 -4.130 2.621 8.696 1.00 0.00 C ATOM 446 CD LYS A 28 -4.747 3.251 9.944 1.00 0.00 C ATOM 447 CE LYS A 28 -4.662 2.249 11.094 1.00 0.00 C ATOM 448 NZ LYS A 28 -5.655 1.157 10.876 1.00 0.00 N ATOM 0 H LYS A 28 -3.498 4.894 5.501 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.467 2.573 6.604 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.451 4.500 7.863 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.050 4.024 7.328 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.725 1.764 8.382 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.131 2.249 8.925 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.220 4.169 10.203 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.786 3.522 9.756 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.656 1.834 11.155 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.858 2.750 12.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.186 0.235 10.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.419 1.238 11.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.053 1.236 9.918 1.00 0.00 H new ATOM 462 N ALA A 29 -5.317 2.185 5.028 1.00 0.00 N ATOM 463 CA ALA A 29 -6.218 1.186 4.496 1.00 0.00 C ATOM 464 C ALA A 29 -5.423 0.195 3.663 1.00 0.00 C ATOM 465 O ALA A 29 -5.621 -1.016 3.760 1.00 0.00 O ATOM 466 CB ALA A 29 -7.276 1.854 3.628 1.00 0.00 C ATOM 0 H ALA A 29 -5.501 3.137 4.710 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.711 0.665 5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.952 1.097 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.842 2.566 4.228 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.792 2.378 2.804 1.00 0.00 H new ATOM 472 N PHE A 30 -4.496 0.727 2.863 1.00 0.00 N ATOM 473 CA PHE A 30 -3.656 -0.092 2.049 1.00 0.00 C ATOM 474 C PHE A 30 -2.628 -0.774 2.936 1.00 0.00 C ATOM 475 O PHE A 30 -2.318 -1.949 2.745 1.00 0.00 O ATOM 476 CB PHE A 30 -3.030 0.760 0.954 1.00 0.00 C ATOM 477 CG PHE A 30 -4.148 1.391 0.144 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.158 0.578 -0.396 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.201 2.779 -0.044 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.203 1.152 -1.112 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.245 3.343 -0.765 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.246 2.530 -1.298 1.00 0.00 C ATOM 0 H PHE A 30 -4.323 1.728 2.776 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.228 -0.875 1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.395 1.531 1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.395 0.148 0.313 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.123 -0.492 -0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.430 3.410 0.372 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.982 0.527 -1.524 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.282 4.412 -0.913 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.057 2.972 -1.857 1.00 0.00 H new ATOM 492 N ILE A 31 -2.148 -0.039 3.954 1.00 0.00 N ATOM 493 CA ILE A 31 -1.206 -0.604 4.909 1.00 0.00 C ATOM 494 C ILE A 31 -1.924 -1.734 5.658 1.00 0.00 C ATOM 495 O ILE A 31 -1.321 -2.753 6.001 1.00 0.00 O ATOM 496 CB ILE A 31 -0.691 0.442 5.941 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.214 1.779 5.297 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.490 -0.163 6.705 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.337 1.591 3.888 1.00 0.00 C ATOM 0 H ILE A 31 -2.399 0.934 4.128 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.336 -0.963 4.360 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.533 0.678 6.592 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.048 2.480 5.266 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.555 2.226 5.927 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.861 0.559 7.432 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.164 -1.065 7.223 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.286 -0.415 6.004 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.654 2.555 3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.190 0.913 3.918 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.438 1.171 3.247 1.00 0.00 H new ATOM 511 N ASP A 32 -3.233 -1.541 5.889 1.00 0.00 N ATOM 512 CA ASP A 32 -4.050 -2.542 6.572 1.00 0.00 C ATOM 513 C ASP A 32 -4.230 -3.753 5.667 1.00 0.00 C ATOM 514 O ASP A 32 -4.149 -4.897 6.117 1.00 0.00 O ATOM 515 CB ASP A 32 -5.427 -1.954 6.946 1.00 0.00 C ATOM 516 CG ASP A 32 -5.317 -0.928 8.088 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.292 -0.886 8.757 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.271 -0.191 8.277 1.00 0.00 O ATOM 0 H ASP A 32 -3.742 -0.702 5.611 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.545 -2.845 7.489 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.869 -1.478 6.071 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.098 -2.760 7.244 1.00 0.00 H new ATOM 523 N SER A 33 -4.452 -3.477 4.381 1.00 0.00 N ATOM 524 CA SER A 33 -4.627 -4.531 3.390 1.00 0.00 C ATOM 525 C SER A 33 -3.357 -5.374 3.296 1.00 0.00 C ATOM 526 O SER A 33 -3.419 -6.576 3.043 1.00 0.00 O ATOM 527 CB SER A 33 -4.961 -3.920 2.031 1.00 0.00 C ATOM 528 OG SER A 33 -5.594 -4.904 1.224 1.00 0.00 O ATOM 0 H SER A 33 -4.514 -2.531 4.005 1.00 0.00 H new ATOM 0 HA SER A 33 -5.452 -5.174 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.616 -3.058 2.157 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.053 -3.562 1.546 1.00 0.00 H new ATOM 0 HG SER A 33 -6.215 -4.468 0.604 1.00 0.00 H new ATOM 534 N LEU A 34 -2.208 -4.726 3.520 1.00 0.00 N ATOM 535 CA LEU A 34 -0.916 -5.415 3.485 1.00 0.00 C ATOM 536 C LEU A 34 -0.916 -6.553 4.500 1.00 0.00 C ATOM 537 O LEU A 34 -0.530 -7.682 4.199 1.00 0.00 O ATOM 538 CB LEU A 34 0.212 -4.428 3.880 1.00 0.00 C ATOM 539 CG LEU A 34 1.220 -4.196 2.752 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.535 -5.504 2.015 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.631 -3.152 1.806 1.00 0.00 C ATOM 0 H LEU A 34 -2.148 -3.729 3.727 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.751 -5.800 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.230 -3.474 4.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.735 -4.813 4.755 1.00 0.00 H new ATOM 0 HG LEU A 34 2.164 -3.835 3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.254 -5.309 1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.957 -6.224 2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.619 -5.909 1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.329 -2.966 0.990 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.312 -3.519 1.400 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.455 -2.225 2.352 1.00 0.00 H new ATOM 553 N ARG A 35 -1.363 -6.221 5.706 1.00 0.00 N ATOM 554 CA ARG A 35 -1.441 -7.183 6.804 1.00 0.00 C ATOM 555 C ARG A 35 -2.476 -8.255 6.490 1.00 0.00 C ATOM 556 O ARG A 35 -2.270 -9.439 6.763 1.00 0.00 O ATOM 557 CB ARG A 35 -1.840 -6.453 8.090 1.00 0.00 C ATOM 558 CG ARG A 35 -0.745 -5.451 8.490 1.00 0.00 C ATOM 559 CD ARG A 35 -1.373 -4.268 9.235 1.00 0.00 C ATOM 560 NE ARG A 35 -2.328 -4.740 10.235 1.00 0.00 N ATOM 561 CZ ARG A 35 -3.131 -3.896 10.872 1.00 0.00 C ATOM 562 NH1 ARG A 35 -4.185 -3.422 10.271 1.00 0.00 N ATOM 563 NH2 ARG A 35 -2.863 -3.545 12.097 1.00 0.00 N ATOM 0 H ARG A 35 -1.680 -5.283 5.951 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.467 -7.656 6.933 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.785 -5.931 7.943 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.996 -7.173 8.893 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.005 -5.940 9.123 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.221 -5.097 7.602 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.593 -3.680 9.718 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.876 -3.610 8.526 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.379 -5.736 10.448 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.393 -3.699 9.312 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.802 -2.774 10.760 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.037 -3.918 12.565 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.479 -2.897 12.588 1.00 0.00 H new ATOM 577 N ASP A 36 -3.588 -7.810 5.908 1.00 0.00 N ATOM 578 CA ASP A 36 -4.680 -8.698 5.535 1.00 0.00 C ATOM 579 C ASP A 36 -4.216 -9.681 4.471 1.00 0.00 C ATOM 580 O ASP A 36 -4.616 -10.847 4.458 1.00 0.00 O ATOM 581 CB ASP A 36 -5.852 -7.862 5.004 1.00 0.00 C ATOM 582 CG ASP A 36 -6.371 -6.890 6.075 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.270 -7.201 7.253 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.864 -5.839 5.697 1.00 0.00 O ATOM 0 H ASP A 36 -3.754 -6.829 5.684 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.003 -9.262 6.410 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.534 -7.302 4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.659 -8.522 4.687 1.00 0.00 H new ATOM 589 N ASP A 37 -3.358 -9.182 3.593 1.00 0.00 N ATOM 590 CA ASP A 37 -2.799 -9.980 2.514 1.00 0.00 C ATOM 591 C ASP A 37 -1.482 -9.371 2.041 1.00 0.00 C ATOM 592 O ASP A 37 -1.468 -8.409 1.271 1.00 0.00 O ATOM 593 CB ASP A 37 -3.791 -10.078 1.350 1.00 0.00 C ATOM 594 CG ASP A 37 -3.320 -11.136 0.348 1.00 0.00 C ATOM 595 OD1 ASP A 37 -2.399 -10.850 -0.402 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.884 -12.216 0.347 1.00 0.00 O ATOM 0 H ASP A 37 -3.031 -8.216 3.609 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.607 -10.986 2.887 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.781 -10.336 1.726 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.880 -9.111 0.855 1.00 0.00 H new ATOM 601 N PRO A 38 -0.381 -9.911 2.499 1.00 0.00 N ATOM 602 CA PRO A 38 0.972 -9.422 2.126 1.00 0.00 C ATOM 603 C PRO A 38 1.394 -9.864 0.723 1.00 0.00 C ATOM 604 O PRO A 38 2.393 -9.382 0.190 1.00 0.00 O ATOM 605 CB PRO A 38 1.892 -10.028 3.193 1.00 0.00 C ATOM 606 CG PRO A 38 1.035 -10.824 4.125 1.00 0.00 C ATOM 607 CD PRO A 38 -0.296 -11.045 3.429 1.00 0.00 C ATOM 0 HA PRO A 38 1.009 -8.333 2.094 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.649 -10.662 2.731 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.421 -9.243 3.734 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.508 -11.777 4.364 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.894 -10.293 5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.322 -12.000 2.903 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.125 -11.048 4.137 1.00 0.00 H new ATOM 615 N SER A 39 0.635 -10.788 0.140 1.00 0.00 N ATOM 616 CA SER A 39 0.938 -11.301 -1.195 1.00 0.00 C ATOM 617 C SER A 39 0.491 -10.326 -2.284 1.00 0.00 C ATOM 618 O SER A 39 0.886 -10.469 -3.443 1.00 0.00 O ATOM 619 CB SER A 39 0.243 -12.651 -1.402 1.00 0.00 C ATOM 620 OG SER A 39 0.552 -13.511 -0.312 1.00 0.00 O ATOM 0 H SER A 39 -0.194 -11.197 0.570 1.00 0.00 H new ATOM 0 HA SER A 39 2.019 -11.423 -1.269 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.835 -12.510 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.570 -13.101 -2.339 1.00 0.00 H new ATOM 0 HG SER A 39 0.107 -14.375 -0.441 1.00 0.00 H new ATOM 626 N GLN A 40 -0.357 -9.359 -1.914 1.00 0.00 N ATOM 627 CA GLN A 40 -0.878 -8.394 -2.882 1.00 0.00 C ATOM 628 C GLN A 40 -0.385 -6.973 -2.644 1.00 0.00 C ATOM 629 O GLN A 40 -0.976 -6.049 -3.168 1.00 0.00 O ATOM 630 CB GLN A 40 -2.416 -8.448 -2.891 1.00 0.00 C ATOM 631 CG GLN A 40 -2.996 -7.933 -1.571 1.00 0.00 C ATOM 632 CD GLN A 40 -4.498 -8.206 -1.525 1.00 0.00 C ATOM 633 OE1 GLN A 40 -5.301 -7.274 -1.480 1.00 0.00 O ATOM 634 NE2 GLN A 40 -4.929 -9.436 -1.545 1.00 0.00 N ATOM 0 H GLN A 40 -0.693 -9.227 -0.960 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.493 -8.681 -3.861 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.799 -7.849 -3.718 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.746 -9.473 -3.061 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.502 -8.422 -0.731 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.808 -6.864 -1.473 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.264 -10.209 -1.582 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.931 -9.626 -1.523 1.00 0.00 H new ATOM 643 N SER A 41 0.705 -6.805 -1.889 1.00 0.00 N ATOM 644 CA SER A 41 1.258 -5.481 -1.596 1.00 0.00 C ATOM 645 C SER A 41 1.259 -4.565 -2.826 1.00 0.00 C ATOM 646 O SER A 41 0.961 -3.377 -2.714 1.00 0.00 O ATOM 647 CB SER A 41 2.699 -5.654 -1.095 1.00 0.00 C ATOM 648 OG SER A 41 2.825 -6.892 -0.410 1.00 0.00 O ATOM 0 H SER A 41 1.224 -7.575 -1.468 1.00 0.00 H new ATOM 0 HA SER A 41 0.629 -5.011 -0.839 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.392 -5.621 -1.935 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.964 -4.832 -0.430 1.00 0.00 H new ATOM 0 HG SER A 41 3.746 -6.999 -0.094 1.00 0.00 H new ATOM 654 N ALA A 42 1.572 -5.127 -3.992 1.00 0.00 N ATOM 655 CA ALA A 42 1.597 -4.362 -5.236 1.00 0.00 C ATOM 656 C ALA A 42 0.186 -3.966 -5.672 1.00 0.00 C ATOM 657 O ALA A 42 -0.021 -2.928 -6.299 1.00 0.00 O ATOM 658 CB ALA A 42 2.250 -5.192 -6.334 1.00 0.00 C ATOM 0 H ALA A 42 1.812 -6.112 -4.101 1.00 0.00 H new ATOM 0 HA ALA A 42 2.172 -3.452 -5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.268 -4.619 -7.261 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.270 -5.443 -6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.680 -6.109 -6.485 1.00 0.00 H new ATOM 664 N ASN A 43 -0.773 -4.814 -5.332 1.00 0.00 N ATOM 665 CA ASN A 43 -2.166 -4.586 -5.660 1.00 0.00 C ATOM 666 C ASN A 43 -2.704 -3.449 -4.805 1.00 0.00 C ATOM 667 O ASN A 43 -3.499 -2.631 -5.238 1.00 0.00 O ATOM 668 CB ASN A 43 -2.957 -5.861 -5.399 1.00 0.00 C ATOM 669 CG ASN A 43 -4.250 -5.884 -6.215 1.00 0.00 C ATOM 670 OD1 ASN A 43 -4.716 -4.847 -6.693 1.00 0.00 O ATOM 671 ND2 ASN A 43 -4.858 -7.019 -6.402 1.00 0.00 N ATOM 0 H ASN A 43 -0.604 -5.680 -4.820 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.263 -4.315 -6.711 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.348 -6.729 -5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.192 -5.936 -4.337 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.721 -7.052 -6.945 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.471 -7.876 -6.006 1.00 0.00 H new ATOM 678 N LEU A 44 -2.216 -3.429 -3.580 1.00 0.00 N ATOM 679 CA LEU A 44 -2.556 -2.430 -2.586 1.00 0.00 C ATOM 680 C LEU A 44 -2.003 -1.133 -3.075 1.00 0.00 C ATOM 681 O LEU A 44 -2.638 -0.090 -2.989 1.00 0.00 O ATOM 682 CB LEU A 44 -1.964 -2.890 -1.248 1.00 0.00 C ATOM 683 CG LEU A 44 -2.388 -4.352 -1.087 1.00 0.00 C ATOM 684 CD1 LEU A 44 -1.833 -5.002 0.160 1.00 0.00 C ATOM 685 CD2 LEU A 44 -3.895 -4.431 -1.104 1.00 0.00 C ATOM 0 H LEU A 44 -1.554 -4.126 -3.240 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.627 -2.300 -2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.878 -2.795 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.338 -2.281 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.969 -4.911 -1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.172 -6.037 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.744 -4.978 0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.183 -4.461 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.206 -5.469 -0.990 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.300 -3.839 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.269 -4.042 -2.051 1.00 0.00 H new ATOM 697 N LEU A 45 -0.840 -1.263 -3.685 1.00 0.00 N ATOM 698 CA LEU A 45 -0.181 -0.154 -4.329 1.00 0.00 C ATOM 699 C LEU A 45 -1.068 0.311 -5.456 1.00 0.00 C ATOM 700 O LEU A 45 -1.257 1.496 -5.678 1.00 0.00 O ATOM 701 CB LEU A 45 1.124 -0.640 -4.967 1.00 0.00 C ATOM 702 CG LEU A 45 2.340 -0.091 -4.284 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.231 1.436 -4.128 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.426 -0.837 -2.964 1.00 0.00 C ATOM 0 H LEU A 45 -0.329 -2.144 -3.745 1.00 0.00 H new ATOM 0 HA LEU A 45 0.015 0.634 -3.602 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.155 -1.729 -4.936 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.140 -0.350 -6.018 1.00 0.00 H new ATOM 0 HG LEU A 45 3.256 -0.241 -4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.123 1.815 -3.630 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.141 1.897 -5.112 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.352 1.679 -3.532 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.295 -0.489 -2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.523 -0.653 -2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.523 -1.906 -3.156 1.00 0.00 H new ATOM 716 N ALA A 46 -1.601 -0.684 -6.162 1.00 0.00 N ATOM 717 CA ALA A 46 -2.471 -0.452 -7.297 1.00 0.00 C ATOM 718 C ALA A 46 -3.700 0.289 -6.841 1.00 0.00 C ATOM 719 O ALA A 46 -4.098 1.293 -7.421 1.00 0.00 O ATOM 720 CB ALA A 46 -2.897 -1.797 -7.886 1.00 0.00 C ATOM 0 H ALA A 46 -1.438 -1.670 -5.958 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.942 0.135 -8.048 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.552 -1.629 -8.741 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.014 -2.349 -8.209 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.429 -2.374 -7.129 1.00 0.00 H new ATOM 726 N GLU A 47 -4.258 -0.215 -5.758 1.00 0.00 N ATOM 727 CA GLU A 47 -5.410 0.364 -5.142 1.00 0.00 C ATOM 728 C GLU A 47 -5.057 1.739 -4.620 1.00 0.00 C ATOM 729 O GLU A 47 -5.872 2.658 -4.614 1.00 0.00 O ATOM 730 CB GLU A 47 -5.806 -0.529 -3.991 1.00 0.00 C ATOM 731 CG GLU A 47 -6.464 -1.829 -4.486 1.00 0.00 C ATOM 732 CD GLU A 47 -7.633 -1.530 -5.430 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.519 -0.788 -5.037 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.623 -2.051 -6.534 1.00 0.00 O ATOM 0 H GLU A 47 -3.911 -1.049 -5.284 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.229 0.456 -5.855 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.925 -0.770 -3.396 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.497 0.003 -3.337 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.724 -2.442 -5.001 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.820 -2.408 -3.634 1.00 0.00 H new ATOM 741 N ALA A 48 -3.812 1.853 -4.192 1.00 0.00 N ATOM 742 CA ALA A 48 -3.298 3.098 -3.676 1.00 0.00 C ATOM 743 C ALA A 48 -3.208 4.104 -4.798 1.00 0.00 C ATOM 744 O ALA A 48 -3.628 5.249 -4.647 1.00 0.00 O ATOM 745 CB ALA A 48 -1.910 2.883 -3.093 1.00 0.00 C ATOM 0 H ALA A 48 -3.137 1.088 -4.194 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.967 3.465 -2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.528 3.827 -2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.964 2.154 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.242 2.513 -3.871 1.00 0.00 H new ATOM 751 N LYS A 49 -2.687 3.647 -5.938 1.00 0.00 N ATOM 752 CA LYS A 49 -2.572 4.502 -7.106 1.00 0.00 C ATOM 753 C LYS A 49 -3.969 4.931 -7.488 1.00 0.00 C ATOM 754 O LYS A 49 -4.202 6.065 -7.873 1.00 0.00 O ATOM 755 CB LYS A 49 -1.963 3.742 -8.296 1.00 0.00 C ATOM 756 CG LYS A 49 -0.544 3.209 -8.002 1.00 0.00 C ATOM 757 CD LYS A 49 0.204 4.118 -7.026 1.00 0.00 C ATOM 758 CE LYS A 49 1.652 3.638 -6.873 1.00 0.00 C ATOM 759 NZ LYS A 49 2.476 4.180 -7.990 1.00 0.00 N ATOM 0 H LYS A 49 -2.342 2.696 -6.071 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.928 5.349 -6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.613 2.907 -8.559 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.926 4.402 -9.162 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.611 2.204 -7.586 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.017 3.133 -8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.189 5.146 -7.388 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.294 4.114 -6.057 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.056 3.967 -5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.687 2.549 -6.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.458 3.855 -7.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.094 3.845 -8.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.451 5.219 -7.967 1.00 0.00 H new ATOM 773 N LYS A 50 -4.893 3.984 -7.341 1.00 0.00 N ATOM 774 CA LYS A 50 -6.297 4.222 -7.643 1.00 0.00 C ATOM 775 C LYS A 50 -6.880 5.261 -6.702 1.00 0.00 C ATOM 776 O LYS A 50 -7.612 6.154 -7.130 1.00 0.00 O ATOM 777 CB LYS A 50 -7.087 2.912 -7.548 1.00 0.00 C ATOM 778 CG LYS A 50 -6.776 2.042 -8.767 1.00 0.00 C ATOM 779 CD LYS A 50 -7.501 0.697 -8.641 1.00 0.00 C ATOM 780 CE LYS A 50 -6.826 -0.331 -9.553 1.00 0.00 C ATOM 781 NZ LYS A 50 -5.980 -1.241 -8.730 1.00 0.00 N ATOM 0 H LYS A 50 -4.690 3.040 -7.012 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.371 4.604 -8.661 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.825 2.382 -6.633 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.156 3.121 -7.500 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.089 2.551 -9.678 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.701 1.881 -8.846 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.477 0.354 -7.607 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.550 0.810 -8.915 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.579 -0.905 -10.093 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.215 0.175 -10.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.588 -1.991 -9.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.202 -0.699 -8.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.559 -1.668 -7.979 1.00 0.00 H new ATOM 795 N LEU A 51 -6.531 5.153 -5.423 1.00 0.00 N ATOM 796 CA LEU A 51 -7.017 6.115 -4.437 1.00 0.00 C ATOM 797 C LEU A 51 -6.344 7.459 -4.666 1.00 0.00 C ATOM 798 O LEU A 51 -6.995 8.503 -4.639 1.00 0.00 O ATOM 799 CB LEU A 51 -6.783 5.609 -3.001 1.00 0.00 C ATOM 800 CG LEU A 51 -8.125 5.153 -2.388 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.122 6.325 -2.335 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.723 4.012 -3.233 1.00 0.00 C ATOM 0 H LEU A 51 -5.925 4.423 -5.049 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.093 6.235 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.074 4.781 -3.007 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.344 6.400 -2.393 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.939 4.801 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.062 5.984 -1.900 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.709 7.127 -1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.303 6.695 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.670 3.694 -2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.893 4.363 -4.251 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.030 3.171 -3.250 1.00 0.00 H new ATOM 814 N ASN A 52 -5.042 7.413 -4.925 1.00 0.00 N ATOM 815 CA ASN A 52 -4.275 8.618 -5.209 1.00 0.00 C ATOM 816 C ASN A 52 -4.805 9.280 -6.470 1.00 0.00 C ATOM 817 O ASN A 52 -5.010 10.488 -6.507 1.00 0.00 O ATOM 818 CB ASN A 52 -2.819 8.235 -5.418 1.00 0.00 C ATOM 819 CG ASN A 52 -1.983 9.444 -5.814 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.507 10.176 -4.956 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.775 9.697 -7.077 1.00 0.00 N ATOM 0 H ASN A 52 -4.496 6.552 -4.944 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.364 9.314 -4.375 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.420 7.798 -4.503 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.749 7.471 -6.193 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.216 10.505 -7.350 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.172 9.087 -7.791 1.00 0.00 H new ATOM 828 N ASP A 53 -5.033 8.458 -7.494 1.00 0.00 N ATOM 829 CA ASP A 53 -5.556 8.930 -8.768 1.00 0.00 C ATOM 830 C ASP A 53 -6.923 9.549 -8.555 1.00 0.00 C ATOM 831 O ASP A 53 -7.256 10.584 -9.136 1.00 0.00 O ATOM 832 CB ASP A 53 -5.642 7.761 -9.764 1.00 0.00 C ATOM 833 CG ASP A 53 -4.248 7.332 -10.255 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.281 8.035 -9.989 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.170 6.299 -10.896 1.00 0.00 O ATOM 0 H ASP A 53 -4.861 7.453 -7.461 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.887 9.686 -9.180 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.138 6.914 -9.290 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.255 8.053 -10.617 1.00 0.00 H new ATOM 840 N ALA A 54 -7.686 8.911 -7.682 1.00 0.00 N ATOM 841 CA ALA A 54 -9.008 9.386 -7.329 1.00 0.00 C ATOM 842 C ALA A 54 -8.885 10.697 -6.561 1.00 0.00 C ATOM 843 O ALA A 54 -9.736 11.580 -6.678 1.00 0.00 O ATOM 844 CB ALA A 54 -9.725 8.343 -6.471 1.00 0.00 C ATOM 0 H ALA A 54 -7.406 8.055 -7.203 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.588 9.552 -8.237 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.718 8.708 -6.210 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.816 7.412 -7.030 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.153 8.165 -5.561 1.00 0.00 H new ATOM 850 N GLN A 55 -7.800 10.815 -5.784 1.00 0.00 N ATOM 851 CA GLN A 55 -7.544 12.024 -5.003 1.00 0.00 C ATOM 852 C GLN A 55 -6.665 13.002 -5.786 1.00 0.00 C ATOM 853 O GLN A 55 -6.308 14.071 -5.287 1.00 0.00 O ATOM 854 CB GLN A 55 -6.902 11.646 -3.662 1.00 0.00 C ATOM 855 CG GLN A 55 -8.022 11.281 -2.676 1.00 0.00 C ATOM 856 CD GLN A 55 -7.527 11.395 -1.245 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.928 12.300 -0.515 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.671 10.530 -0.804 1.00 0.00 N ATOM 0 H GLN A 55 -7.091 10.089 -5.682 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.490 12.527 -4.804 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.221 10.805 -3.791 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.312 12.477 -3.276 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.876 11.942 -2.826 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.367 10.265 -2.868 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.342 9.782 -1.414 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.326 10.597 0.153 1.00 0.00 H new ATOM 867 N ALA A 56 -6.337 12.624 -7.023 1.00 0.00 N ATOM 868 CA ALA A 56 -5.512 13.457 -7.896 1.00 0.00 C ATOM 869 C ALA A 56 -6.376 14.460 -8.649 1.00 0.00 C ATOM 870 O ALA A 56 -7.603 14.342 -8.670 1.00 0.00 O ATOM 871 CB ALA A 56 -4.753 12.574 -8.891 1.00 0.00 C ATOM 0 H ALA A 56 -6.632 11.743 -7.443 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.797 14.005 -7.282 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.140 13.200 -9.539 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.113 11.879 -8.347 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.465 12.013 -9.496 1.00 0.00 H new