USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 GLN : amide:sc= -14.5! C(o=-23!,f=-11!) USER MOD Set 1.2: A 55 GLN : amide:sc= -8.32! C(o=-23!,f=-11!) USER MOD Set 2.1: A 21 ASN : amide:sc= -3.12! X(o=-4.1!,f=-4.2) USER MOD Set 2.2: A 52 ASN : amide:sc= -0.998 K(o=-4.1,f=-10!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.688 USER MOD Single : A 18 ASN : amide:sc= -1.84 K(o=-1.8,f=-0.33) USER MOD Single : A 23 ASN : amide:sc= -3.26! K(o=-3.3!,f=0.027) USER MOD Single : A 28 LYS NZ :NH3+ -122:sc= 0.348 (180deg=-1.67!) USER MOD Single : A 33 SER OG : rot 71:sc= 0.624 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00215 USER MOD Single : A 40 GLN : amide:sc= -0.491 X(o=-0.49,f=-0.26) USER MOD Single : A 41 SER OG : rot 180:sc= -3.25! USER MOD Single : A 43 ASN : amide:sc= -0.0459 K(o=-0.046,f=-1.4!) USER MOD Single : A 49 LYS NZ :NH3+ -156:sc= -0.944 (180deg=-2.43!) USER MOD Single : A 50 LYS NZ :NH3+ 157:sc= -0.856 (180deg=-1.17) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.615 -2.295 2.904 1.00 0.00 N ATOM 165 CA TRP A 11 7.877 -1.952 1.533 1.00 0.00 C ATOM 166 C TRP A 11 6.661 -1.328 0.865 1.00 0.00 C ATOM 167 O TRP A 11 6.751 -0.237 0.305 1.00 0.00 O ATOM 168 CB TRP A 11 8.271 -3.212 0.768 1.00 0.00 C ATOM 169 CG TRP A 11 8.946 -2.797 -0.472 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.183 -2.298 -0.515 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.444 -2.815 -1.829 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.490 -1.990 -1.830 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.446 -2.305 -2.681 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.228 -3.226 -2.396 1.00 0.00 C ATOM 175 CZ2 TRP A 11 9.249 -2.203 -4.058 1.00 0.00 C ATOM 176 CZ3 TRP A 11 7.024 -3.129 -3.781 1.00 0.00 C ATOM 177 CH2 TRP A 11 8.034 -2.620 -4.611 1.00 0.00 C ATOM 0 HA TRP A 11 8.685 -1.221 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.932 -3.834 1.372 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.389 -3.811 0.540 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.836 -2.158 0.334 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.375 -1.582 -2.133 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.446 -3.619 -1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.028 -1.805 -4.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.085 -3.448 -4.210 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.873 -2.550 -5.677 1.00 0.00 H new ATOM 188 N ALA A 12 5.525 -2.014 0.937 1.00 0.00 N ATOM 189 CA ALA A 12 4.310 -1.490 0.329 1.00 0.00 C ATOM 190 C ALA A 12 3.806 -0.269 1.077 1.00 0.00 C ATOM 191 O ALA A 12 3.192 0.613 0.493 1.00 0.00 O ATOM 192 CB ALA A 12 3.212 -2.539 0.288 1.00 0.00 C ATOM 0 H ALA A 12 5.421 -2.916 1.401 1.00 0.00 H new ATOM 0 HA ALA A 12 4.565 -1.206 -0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.320 -2.114 -0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.549 -3.395 -0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.979 -2.861 1.303 1.00 0.00 H new ATOM 198 N THR A 13 4.050 -0.233 2.381 1.00 0.00 N ATOM 199 CA THR A 13 3.575 0.875 3.190 1.00 0.00 C ATOM 200 C THR A 13 4.157 2.162 2.672 1.00 0.00 C ATOM 201 O THR A 13 3.424 3.120 2.454 1.00 0.00 O ATOM 202 CB THR A 13 3.952 0.678 4.670 1.00 0.00 C ATOM 203 OG1 THR A 13 3.298 -0.475 5.178 1.00 0.00 O ATOM 204 CG2 THR A 13 3.541 1.908 5.494 1.00 0.00 C ATOM 0 H THR A 13 4.567 -0.948 2.892 1.00 0.00 H new ATOM 0 HA THR A 13 2.488 0.915 3.122 1.00 0.00 H new ATOM 0 HB THR A 13 5.032 0.549 4.744 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.540 -0.600 6.119 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.814 1.754 6.538 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.054 2.790 5.111 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.463 2.053 5.418 1.00 0.00 H new ATOM 212 N TRP A 14 5.464 2.162 2.449 1.00 0.00 N ATOM 213 CA TRP A 14 6.129 3.336 1.930 1.00 0.00 C ATOM 214 C TRP A 14 5.735 3.574 0.459 1.00 0.00 C ATOM 215 O TRP A 14 5.549 4.719 0.056 1.00 0.00 O ATOM 216 CB TRP A 14 7.649 3.219 2.179 1.00 0.00 C ATOM 217 CG TRP A 14 8.328 2.366 1.162 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.917 1.183 1.429 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.526 2.610 -0.252 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.414 0.659 0.257 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.197 1.500 -0.805 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.172 3.664 -1.107 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.497 1.436 -2.152 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.473 3.602 -2.465 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.129 2.490 -2.983 1.00 0.00 C ATOM 0 H TRP A 14 6.077 1.365 2.620 1.00 0.00 H new ATOM 0 HA TRP A 14 5.802 4.231 2.460 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.094 4.214 2.170 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.821 2.803 3.172 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.987 0.722 2.403 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.885 -0.243 0.187 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.663 4.529 -0.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.012 0.577 -2.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.197 4.418 -3.117 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.354 2.444 -4.038 1.00 0.00 H new ATOM 236 N GLU A 15 5.573 2.490 -0.334 1.00 0.00 N ATOM 237 CA GLU A 15 5.180 2.617 -1.745 1.00 0.00 C ATOM 238 C GLU A 15 3.848 3.349 -1.876 1.00 0.00 C ATOM 239 O GLU A 15 3.696 4.280 -2.669 1.00 0.00 O ATOM 240 CB GLU A 15 4.950 1.215 -2.315 1.00 0.00 C ATOM 241 CG GLU A 15 6.247 0.424 -2.460 1.00 0.00 C ATOM 242 CD GLU A 15 6.508 0.098 -3.934 1.00 0.00 C ATOM 243 OE1 GLU A 15 5.653 -0.523 -4.547 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.558 0.466 -4.428 1.00 0.00 O ATOM 0 H GLU A 15 5.708 1.529 -0.019 1.00 0.00 H new ATOM 0 HA GLU A 15 5.967 3.161 -2.267 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.266 0.669 -1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.467 1.297 -3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.079 0.999 -2.055 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.185 -0.498 -1.882 1.00 0.00 H new ATOM 251 N ILE A 16 2.904 2.898 -1.078 1.00 0.00 N ATOM 252 CA ILE A 16 1.556 3.445 -1.037 1.00 0.00 C ATOM 253 C ILE A 16 1.599 4.842 -0.450 1.00 0.00 C ATOM 254 O ILE A 16 0.963 5.766 -0.951 1.00 0.00 O ATOM 255 CB ILE A 16 0.733 2.452 -0.209 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.793 1.124 -0.975 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.732 2.895 -0.029 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.115 0.024 -0.186 1.00 0.00 C ATOM 0 H ILE A 16 3.050 2.127 -0.426 1.00 0.00 H new ATOM 0 HA ILE A 16 1.099 3.557 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 16 1.142 2.376 0.798 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.309 1.235 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.832 0.855 -1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.266 2.153 0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.761 3.858 0.481 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.207 2.988 -1.006 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.168 -0.910 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.618 -0.099 0.773 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.929 0.288 -0.017 1.00 0.00 H new ATOM 270 N PHE A 17 2.397 4.984 0.586 1.00 0.00 N ATOM 271 CA PHE A 17 2.584 6.284 1.236 1.00 0.00 C ATOM 272 C PHE A 17 3.288 7.280 0.311 1.00 0.00 C ATOM 273 O PHE A 17 3.242 8.488 0.548 1.00 0.00 O ATOM 274 CB PHE A 17 3.434 6.122 2.500 1.00 0.00 C ATOM 275 CG PHE A 17 2.581 6.167 3.749 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.533 7.095 3.878 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.844 5.267 4.785 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.761 7.112 5.042 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.072 5.289 5.947 1.00 0.00 C ATOM 280 CZ PHE A 17 1.030 6.213 6.079 1.00 0.00 C ATOM 0 H PHE A 17 2.931 4.222 1.004 1.00 0.00 H new ATOM 0 HA PHE A 17 1.594 6.666 1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.972 5.175 2.459 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.183 6.913 2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.325 7.792 3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.647 4.552 4.686 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.047 7.822 5.142 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.279 4.592 6.745 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.435 6.232 6.980 1.00 0.00 H new ATOM 290 N ASN A 18 3.946 6.768 -0.729 1.00 0.00 N ATOM 291 CA ASN A 18 4.672 7.619 -1.669 1.00 0.00 C ATOM 292 C ASN A 18 3.762 8.015 -2.823 1.00 0.00 C ATOM 293 O ASN A 18 4.170 8.006 -3.989 1.00 0.00 O ATOM 294 CB ASN A 18 5.923 6.883 -2.187 1.00 0.00 C ATOM 295 CG ASN A 18 7.070 7.006 -1.183 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.236 7.023 -1.575 1.00 0.00 O ATOM 297 ND2 ASN A 18 6.814 7.087 0.095 1.00 0.00 N ATOM 0 H ASN A 18 3.991 5.771 -0.941 1.00 0.00 H new ATOM 0 HA ASN A 18 4.993 8.526 -1.157 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.690 5.832 -2.355 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.226 7.300 -3.147 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.580 7.164 0.765 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.848 7.073 0.424 1.00 0.00 H new ATOM 304 N LEU A 19 2.524 8.373 -2.484 1.00 0.00 N ATOM 305 CA LEU A 19 1.561 8.779 -3.482 1.00 0.00 C ATOM 306 C LEU A 19 1.288 10.267 -3.378 1.00 0.00 C ATOM 307 O LEU A 19 1.284 10.831 -2.281 1.00 0.00 O ATOM 308 CB LEU A 19 0.267 7.986 -3.326 1.00 0.00 C ATOM 309 CG LEU A 19 0.445 6.569 -3.898 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.909 5.876 -4.021 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.098 6.637 -5.275 1.00 0.00 C ATOM 0 H LEU A 19 2.174 8.387 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 19 1.975 8.572 -4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.010 7.930 -2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.546 8.496 -3.843 1.00 0.00 H new ATOM 0 HG LEU A 19 1.083 6.002 -3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.769 4.874 -4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.373 5.807 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.553 6.451 -4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.219 5.629 -5.670 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.467 7.217 -5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.075 7.114 -5.191 1.00 0.00 H new ATOM 323 N PRO A 20 1.111 10.915 -4.502 1.00 0.00 N ATOM 324 CA PRO A 20 0.894 12.375 -4.540 1.00 0.00 C ATOM 325 C PRO A 20 -0.357 12.889 -3.815 1.00 0.00 C ATOM 326 O PRO A 20 -0.425 14.092 -3.549 1.00 0.00 O ATOM 327 CB PRO A 20 0.825 12.747 -6.030 1.00 0.00 C ATOM 328 CG PRO A 20 0.992 11.490 -6.820 1.00 0.00 C ATOM 329 CD PRO A 20 1.110 10.317 -5.851 1.00 0.00 C ATOM 0 HA PRO A 20 1.713 12.848 -3.999 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.129 13.221 -6.262 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.607 13.464 -6.282 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.141 11.346 -7.486 1.00 0.00 H new ATOM 0 HG3 PRO A 20 1.881 11.553 -7.448 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.278 9.624 -5.972 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.024 9.751 -6.030 1.00 0.00 H new ATOM 337 N ASN A 21 -1.367 12.041 -3.527 1.00 0.00 N ATOM 338 CA ASN A 21 -2.575 12.577 -2.880 1.00 0.00 C ATOM 339 C ASN A 21 -3.159 11.656 -1.812 1.00 0.00 C ATOM 340 O ASN A 21 -4.288 11.873 -1.382 1.00 0.00 O ATOM 341 CB ASN A 21 -3.640 12.856 -3.947 1.00 0.00 C ATOM 342 CG ASN A 21 -3.060 13.716 -5.065 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.959 14.934 -4.928 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.665 13.149 -6.168 1.00 0.00 N ATOM 0 H ASN A 21 -1.373 11.039 -3.720 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.276 13.494 -2.371 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.008 11.916 -4.357 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.493 13.363 -3.495 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.271 13.715 -6.920 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.749 12.139 -6.281 1.00 0.00 H new ATOM 351 N LEU A 22 -2.415 10.645 -1.372 1.00 0.00 N ATOM 352 CA LEU A 22 -2.921 9.738 -0.360 1.00 0.00 C ATOM 353 C LEU A 22 -2.996 10.385 1.017 1.00 0.00 C ATOM 354 O LEU A 22 -2.189 11.248 1.365 1.00 0.00 O ATOM 355 CB LEU A 22 -2.002 8.525 -0.259 1.00 0.00 C ATOM 356 CG LEU A 22 -2.423 7.372 -1.190 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.899 6.058 -0.614 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.945 7.262 -1.323 1.00 0.00 C ATOM 0 H LEU A 22 -1.471 10.439 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.928 9.453 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.983 8.827 -0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.992 8.168 0.771 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.007 7.575 -2.177 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.191 5.234 -1.265 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.812 6.099 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.320 5.903 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.193 6.435 -1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.384 7.082 -0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.342 8.190 -1.733 1.00 0.00 H new ATOM 370 N ASN A 23 -3.958 9.900 1.801 1.00 0.00 N ATOM 371 CA ASN A 23 -4.156 10.348 3.165 1.00 0.00 C ATOM 372 C ASN A 23 -3.796 9.195 4.096 1.00 0.00 C ATOM 373 O ASN A 23 -3.933 8.031 3.715 1.00 0.00 O ATOM 374 CB ASN A 23 -5.617 10.761 3.373 1.00 0.00 C ATOM 375 CG ASN A 23 -5.781 11.443 4.726 1.00 0.00 C ATOM 376 OD1 ASN A 23 -5.408 12.604 4.890 1.00 0.00 O ATOM 377 ND2 ASN A 23 -6.311 10.782 5.713 1.00 0.00 N ATOM 0 H ASN A 23 -4.620 9.184 1.501 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.526 11.212 3.377 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.929 11.436 2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.262 9.884 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.418 11.226 6.625 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.620 9.820 5.575 1.00 0.00 H new ATOM 384 N GLY A 24 -3.332 9.515 5.303 1.00 0.00 N ATOM 385 CA GLY A 24 -2.948 8.487 6.276 1.00 0.00 C ATOM 386 C GLY A 24 -4.021 7.404 6.393 1.00 0.00 C ATOM 387 O GLY A 24 -3.714 6.246 6.668 1.00 0.00 O ATOM 0 H GLY A 24 -3.212 10.473 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.003 8.034 5.976 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.786 8.948 7.250 1.00 0.00 H new ATOM 391 N VAL A 25 -5.275 7.797 6.166 1.00 0.00 N ATOM 392 CA VAL A 25 -6.399 6.867 6.230 1.00 0.00 C ATOM 393 C VAL A 25 -6.369 5.898 5.049 1.00 0.00 C ATOM 394 O VAL A 25 -6.462 4.684 5.229 1.00 0.00 O ATOM 395 CB VAL A 25 -7.712 7.658 6.213 1.00 0.00 C ATOM 396 CG1 VAL A 25 -8.898 6.685 6.180 1.00 0.00 C ATOM 397 CG2 VAL A 25 -7.800 8.518 7.480 1.00 0.00 C ATOM 0 H VAL A 25 -5.536 8.756 5.936 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.324 6.290 7.152 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.740 8.296 5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.831 7.249 6.168 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.836 6.066 5.285 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.871 6.048 7.064 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.732 9.083 7.472 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.773 7.874 8.359 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.958 9.209 7.510 1.00 0.00 H new ATOM 407 N GLN A 26 -6.244 6.456 3.843 1.00 0.00 N ATOM 408 CA GLN A 26 -6.212 5.659 2.623 1.00 0.00 C ATOM 409 C GLN A 26 -4.981 4.784 2.575 1.00 0.00 C ATOM 410 O GLN A 26 -5.062 3.607 2.224 1.00 0.00 O ATOM 411 CB GLN A 26 -6.241 6.596 1.422 1.00 0.00 C ATOM 412 CG GLN A 26 -7.575 7.351 1.428 1.00 0.00 C ATOM 413 CD GLN A 26 -7.834 8.045 0.090 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.835 8.745 -0.056 1.00 0.00 O ATOM 415 NE2 GLN A 26 -7.004 7.891 -0.900 1.00 0.00 N ATOM 0 H GLN A 26 -6.163 7.461 3.689 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.083 5.003 2.604 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.408 7.298 1.468 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.130 6.030 0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.387 6.655 1.641 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.571 8.091 2.228 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.173 7.311 -0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.184 8.350 -1.793 1.00 0.00 H new ATOM 424 N VAL A 27 -3.848 5.357 2.950 1.00 0.00 N ATOM 425 CA VAL A 27 -2.605 4.611 2.961 1.00 0.00 C ATOM 426 C VAL A 27 -2.734 3.451 3.932 1.00 0.00 C ATOM 427 O VAL A 27 -2.455 2.301 3.587 1.00 0.00 O ATOM 428 CB VAL A 27 -1.456 5.519 3.403 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.137 4.754 3.266 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.428 6.788 2.536 1.00 0.00 C ATOM 0 H VAL A 27 -3.766 6.329 3.248 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.397 4.236 1.959 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.598 5.814 4.443 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.689 5.393 3.579 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.165 3.864 3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.006 4.459 2.226 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.607 7.430 2.857 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.286 6.512 1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.371 7.324 2.645 1.00 0.00 H new ATOM 440 N LYS A 28 -3.202 3.775 5.138 1.00 0.00 N ATOM 441 CA LYS A 28 -3.414 2.777 6.173 1.00 0.00 C ATOM 442 C LYS A 28 -4.345 1.695 5.658 1.00 0.00 C ATOM 443 O LYS A 28 -4.189 0.539 6.003 1.00 0.00 O ATOM 444 CB LYS A 28 -3.996 3.426 7.443 1.00 0.00 C ATOM 445 CG LYS A 28 -4.362 2.354 8.489 1.00 0.00 C ATOM 446 CD LYS A 28 -3.095 1.664 9.026 1.00 0.00 C ATOM 447 CE LYS A 28 -3.488 0.423 9.836 1.00 0.00 C ATOM 448 NZ LYS A 28 -3.900 -0.670 8.905 1.00 0.00 N ATOM 0 H LYS A 28 -3.441 4.726 5.417 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.454 2.329 6.431 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.271 4.121 7.867 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.882 4.007 7.186 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.909 2.814 9.312 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.024 1.613 8.041 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.445 1.379 8.198 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.530 2.355 9.652 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.649 0.095 10.450 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.305 0.663 10.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.872 -0.966 9.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.857 -0.326 7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.258 -1.481 9.015 1.00 0.00 H new ATOM 462 N ALA A 29 -5.310 2.096 4.835 1.00 0.00 N ATOM 463 CA ALA A 29 -6.276 1.170 4.269 1.00 0.00 C ATOM 464 C ALA A 29 -5.582 0.127 3.407 1.00 0.00 C ATOM 465 O ALA A 29 -5.927 -1.056 3.450 1.00 0.00 O ATOM 466 CB ALA A 29 -7.273 1.944 3.406 1.00 0.00 C ATOM 0 H ALA A 29 -5.441 3.065 4.546 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.793 0.666 5.086 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.999 1.252 2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.791 2.681 4.020 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.741 2.452 2.602 1.00 0.00 H new ATOM 472 N PHE A 30 -4.606 0.577 2.624 1.00 0.00 N ATOM 473 CA PHE A 30 -3.878 -0.308 1.757 1.00 0.00 C ATOM 474 C PHE A 30 -2.939 -1.163 2.571 1.00 0.00 C ATOM 475 O PHE A 30 -2.824 -2.368 2.355 1.00 0.00 O ATOM 476 CB PHE A 30 -3.168 0.522 0.700 1.00 0.00 C ATOM 477 CG PHE A 30 -4.239 1.205 -0.119 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.251 0.435 -0.710 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.261 2.596 -0.250 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.266 1.050 -1.428 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.274 3.206 -0.977 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.278 2.431 -1.569 1.00 0.00 C ATOM 0 H PHE A 30 -4.310 1.552 2.581 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.550 -0.994 1.241 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.510 1.257 1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.544 -0.110 0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.240 -0.640 -0.606 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.491 3.195 0.213 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.047 0.454 -1.877 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.287 4.280 -1.086 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.063 2.908 -2.136 1.00 0.00 H new ATOM 492 N ILE A 31 -2.322 -0.534 3.552 1.00 0.00 N ATOM 493 CA ILE A 31 -1.445 -1.233 4.462 1.00 0.00 C ATOM 494 C ILE A 31 -2.283 -2.190 5.307 1.00 0.00 C ATOM 495 O ILE A 31 -1.836 -3.282 5.662 1.00 0.00 O ATOM 496 CB ILE A 31 -0.667 -0.217 5.294 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.264 0.536 4.333 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.172 -0.917 6.373 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.397 1.987 4.759 1.00 0.00 C ATOM 0 H ILE A 31 -2.415 0.465 3.737 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.707 -1.830 3.927 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.357 0.460 5.797 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.245 0.062 4.320 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.129 0.482 3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.716 -0.171 6.952 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.485 -1.481 7.035 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.881 -1.596 5.899 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.060 2.509 4.069 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.585 2.461 4.748 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.811 2.034 5.766 1.00 0.00 H new ATOM 511 N ASP A 32 -3.524 -1.774 5.594 1.00 0.00 N ATOM 512 CA ASP A 32 -4.447 -2.617 6.358 1.00 0.00 C ATOM 513 C ASP A 32 -4.701 -3.903 5.573 1.00 0.00 C ATOM 514 O ASP A 32 -4.903 -4.971 6.149 1.00 0.00 O ATOM 515 CB ASP A 32 -5.777 -1.894 6.616 1.00 0.00 C ATOM 516 CG ASP A 32 -6.579 -2.644 7.677 1.00 0.00 C ATOM 517 OD1 ASP A 32 -6.406 -2.338 8.847 1.00 0.00 O ATOM 518 OD2 ASP A 32 -7.350 -3.513 7.309 1.00 0.00 O ATOM 0 H ASP A 32 -3.906 -0.871 5.312 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.998 -2.845 7.325 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.588 -0.872 6.946 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.351 -1.830 5.692 1.00 0.00 H new ATOM 523 N SER A 33 -4.671 -3.780 4.245 1.00 0.00 N ATOM 524 CA SER A 33 -4.862 -4.924 3.361 1.00 0.00 C ATOM 525 C SER A 33 -3.588 -5.776 3.342 1.00 0.00 C ATOM 526 O SER A 33 -3.649 -6.995 3.181 1.00 0.00 O ATOM 527 CB SER A 33 -5.205 -4.447 1.948 1.00 0.00 C ATOM 528 OG SER A 33 -6.322 -3.570 2.004 1.00 0.00 O ATOM 0 H SER A 33 -4.516 -2.896 3.760 1.00 0.00 H new ATOM 0 HA SER A 33 -5.689 -5.530 3.731 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.349 -3.936 1.507 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.431 -5.301 1.309 1.00 0.00 H new ATOM 0 HG SER A 33 -6.051 -2.721 2.411 1.00 0.00 H new ATOM 534 N LEU A 34 -2.435 -5.108 3.490 1.00 0.00 N ATOM 535 CA LEU A 34 -1.135 -5.773 3.477 1.00 0.00 C ATOM 536 C LEU A 34 -1.047 -6.868 4.537 1.00 0.00 C ATOM 537 O LEU A 34 -0.719 -8.008 4.239 1.00 0.00 O ATOM 538 CB LEU A 34 -0.069 -4.724 3.841 1.00 0.00 C ATOM 539 CG LEU A 34 1.106 -4.767 2.890 1.00 0.00 C ATOM 540 CD1 LEU A 34 0.568 -4.508 1.496 1.00 0.00 C ATOM 541 CD2 LEU A 34 2.078 -3.661 3.292 1.00 0.00 C ATOM 0 H LEU A 34 -2.383 -4.098 3.621 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.988 -6.213 2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.516 -3.730 3.823 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.280 -4.898 4.859 1.00 0.00 H new ATOM 0 HG LEU A 34 1.621 -5.727 2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.389 -4.531 0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.160 -5.277 1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.088 -3.530 1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.937 -3.670 2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.577 -2.695 3.228 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.415 -3.827 4.315 1.00 0.00 H new ATOM 553 N ARG A 35 -1.332 -6.497 5.779 1.00 0.00 N ATOM 554 CA ARG A 35 -1.278 -7.449 6.888 1.00 0.00 C ATOM 555 C ARG A 35 -2.237 -8.612 6.635 1.00 0.00 C ATOM 556 O ARG A 35 -1.916 -9.766 6.928 1.00 0.00 O ATOM 557 CB ARG A 35 -1.607 -6.735 8.208 1.00 0.00 C ATOM 558 CG ARG A 35 -2.974 -6.053 8.100 1.00 0.00 C ATOM 559 CD ARG A 35 -3.158 -5.047 9.238 1.00 0.00 C ATOM 560 NE ARG A 35 -4.511 -4.497 9.200 1.00 0.00 N ATOM 561 CZ ARG A 35 -5.572 -5.242 9.488 1.00 0.00 C ATOM 562 NH1 ARG A 35 -6.175 -5.908 8.544 1.00 0.00 N ATOM 563 NH2 ARG A 35 -6.013 -5.303 10.710 1.00 0.00 N ATOM 0 H ARG A 35 -1.602 -5.550 6.046 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.270 -7.856 6.962 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.612 -7.452 9.029 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.838 -5.996 8.434 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.059 -5.545 7.139 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.765 -6.802 8.136 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.980 -5.533 10.197 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.427 -4.244 9.147 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.644 -3.518 8.946 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.832 -5.857 7.585 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.990 -6.480 8.764 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.544 -4.778 11.448 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.828 -5.875 10.930 1.00 0.00 H new ATOM 577 N ASP A 36 -3.400 -8.298 6.058 1.00 0.00 N ATOM 578 CA ASP A 36 -4.393 -9.319 5.728 1.00 0.00 C ATOM 579 C ASP A 36 -3.846 -10.238 4.636 1.00 0.00 C ATOM 580 O ASP A 36 -4.045 -11.454 4.663 1.00 0.00 O ATOM 581 CB ASP A 36 -5.690 -8.652 5.253 1.00 0.00 C ATOM 582 CG ASP A 36 -6.784 -9.702 5.064 1.00 0.00 C ATOM 583 OD1 ASP A 36 -7.446 -10.024 6.037 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.942 -10.171 3.947 1.00 0.00 O ATOM 0 H ASP A 36 -3.675 -7.347 5.811 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.606 -9.912 6.618 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.012 -7.907 5.981 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.515 -8.126 4.315 1.00 0.00 H new ATOM 589 N ASP A 37 -3.144 -9.622 3.695 1.00 0.00 N ATOM 590 CA ASP A 37 -2.524 -10.329 2.577 1.00 0.00 C ATOM 591 C ASP A 37 -1.462 -9.437 1.941 1.00 0.00 C ATOM 592 O ASP A 37 -1.773 -8.554 1.135 1.00 0.00 O ATOM 593 CB ASP A 37 -3.579 -10.733 1.536 1.00 0.00 C ATOM 594 CG ASP A 37 -3.032 -11.819 0.598 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.863 -11.750 0.241 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.794 -12.702 0.243 1.00 0.00 O ATOM 0 H ASP A 37 -2.986 -8.614 3.683 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.055 -11.240 2.949 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.473 -11.099 2.041 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.876 -9.860 0.955 1.00 0.00 H new ATOM 601 N PRO A 38 -0.220 -9.636 2.313 1.00 0.00 N ATOM 602 CA PRO A 38 0.912 -8.824 1.799 1.00 0.00 C ATOM 603 C PRO A 38 1.277 -9.147 0.358 1.00 0.00 C ATOM 604 O PRO A 38 1.925 -8.343 -0.315 1.00 0.00 O ATOM 605 CB PRO A 38 2.069 -9.142 2.743 1.00 0.00 C ATOM 606 CG PRO A 38 1.569 -10.114 3.764 1.00 0.00 C ATOM 607 CD PRO A 38 0.243 -10.658 3.263 1.00 0.00 C ATOM 0 HA PRO A 38 0.654 -7.765 1.780 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.908 -9.565 2.191 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.430 -8.233 3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.286 -10.923 3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.443 -9.625 4.730 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.365 -11.627 2.779 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.466 -10.796 4.079 1.00 0.00 H new ATOM 615 N SER A 39 0.845 -10.313 -0.117 1.00 0.00 N ATOM 616 CA SER A 39 1.117 -10.715 -1.494 1.00 0.00 C ATOM 617 C SER A 39 0.447 -9.725 -2.434 1.00 0.00 C ATOM 618 O SER A 39 0.838 -9.573 -3.593 1.00 0.00 O ATOM 619 CB SER A 39 0.579 -12.124 -1.756 1.00 0.00 C ATOM 620 OG SER A 39 0.920 -12.971 -0.666 1.00 0.00 O ATOM 0 H SER A 39 0.310 -10.991 0.426 1.00 0.00 H new ATOM 0 HA SER A 39 2.194 -10.722 -1.663 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.503 -12.094 -1.883 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.997 -12.518 -2.682 1.00 0.00 H new ATOM 0 HG SER A 39 0.574 -13.873 -0.832 1.00 0.00 H new ATOM 626 N GLN A 40 -0.583 -9.066 -1.905 1.00 0.00 N ATOM 627 CA GLN A 40 -1.353 -8.093 -2.657 1.00 0.00 C ATOM 628 C GLN A 40 -0.713 -6.721 -2.640 1.00 0.00 C ATOM 629 O GLN A 40 -1.225 -5.831 -3.288 1.00 0.00 O ATOM 630 CB GLN A 40 -2.761 -7.963 -2.062 1.00 0.00 C ATOM 631 CG GLN A 40 -3.376 -9.344 -1.848 1.00 0.00 C ATOM 632 CD GLN A 40 -4.855 -9.215 -1.491 1.00 0.00 C ATOM 633 OE1 GLN A 40 -5.684 -9.976 -1.987 1.00 0.00 O ATOM 634 NE2 GLN A 40 -5.234 -8.288 -0.654 1.00 0.00 N ATOM 0 H GLN A 40 -0.902 -9.196 -0.945 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.393 -8.452 -3.685 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.714 -7.427 -1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.392 -7.376 -2.729 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.264 -9.944 -2.751 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.847 -9.866 -1.051 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.544 -7.658 -0.244 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.220 -8.193 -0.410 1.00 0.00 H new ATOM 643 N SER A 41 0.380 -6.542 -1.894 1.00 0.00 N ATOM 644 CA SER A 41 1.016 -5.234 -1.768 1.00 0.00 C ATOM 645 C SER A 41 1.017 -4.466 -3.081 1.00 0.00 C ATOM 646 O SER A 41 0.686 -3.289 -3.086 1.00 0.00 O ATOM 647 CB SER A 41 2.462 -5.432 -1.280 1.00 0.00 C ATOM 648 OG SER A 41 3.320 -4.450 -1.856 1.00 0.00 O ATOM 0 H SER A 41 0.840 -7.286 -1.370 1.00 0.00 H new ATOM 0 HA SER A 41 0.444 -4.645 -1.051 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.498 -5.363 -0.193 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.809 -6.430 -1.548 1.00 0.00 H new ATOM 0 HG SER A 41 4.236 -4.587 -1.535 1.00 0.00 H new ATOM 654 N ALA A 42 1.341 -5.128 -4.179 1.00 0.00 N ATOM 655 CA ALA A 42 1.349 -4.471 -5.473 1.00 0.00 C ATOM 656 C ALA A 42 -0.058 -4.020 -5.863 1.00 0.00 C ATOM 657 O ALA A 42 -0.238 -2.961 -6.461 1.00 0.00 O ATOM 658 CB ALA A 42 1.891 -5.432 -6.520 1.00 0.00 C ATOM 0 H ALA A 42 1.600 -6.114 -4.200 1.00 0.00 H new ATOM 0 HA ALA A 42 1.986 -3.589 -5.415 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.899 -4.942 -7.494 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.906 -5.726 -6.253 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.257 -6.317 -6.564 1.00 0.00 H new ATOM 664 N ASN A 43 -1.045 -4.832 -5.499 1.00 0.00 N ATOM 665 CA ASN A 43 -2.435 -4.534 -5.768 1.00 0.00 C ATOM 666 C ASN A 43 -2.900 -3.397 -4.868 1.00 0.00 C ATOM 667 O ASN A 43 -3.604 -2.497 -5.286 1.00 0.00 O ATOM 668 CB ASN A 43 -3.283 -5.779 -5.528 1.00 0.00 C ATOM 669 CG ASN A 43 -4.653 -5.652 -6.193 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.073 -4.561 -6.586 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.376 -6.722 -6.346 1.00 0.00 N ATOM 0 H ASN A 43 -0.897 -5.714 -5.009 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.546 -4.227 -6.808 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.766 -6.655 -5.919 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.409 -5.935 -4.457 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.291 -6.660 -6.791 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.028 -7.624 -6.021 1.00 0.00 H new ATOM 678 N LEU A 44 -2.457 -3.465 -3.621 1.00 0.00 N ATOM 679 CA LEU A 44 -2.761 -2.471 -2.612 1.00 0.00 C ATOM 680 C LEU A 44 -2.154 -1.186 -3.083 1.00 0.00 C ATOM 681 O LEU A 44 -2.758 -0.125 -2.991 1.00 0.00 O ATOM 682 CB LEU A 44 -2.190 -2.961 -1.269 1.00 0.00 C ATOM 683 CG LEU A 44 -2.687 -4.403 -1.071 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.283 -4.993 0.257 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.183 -4.434 -1.197 1.00 0.00 C ATOM 0 H LEU A 44 -1.868 -4.225 -3.281 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.829 -2.313 -2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.101 -2.926 -1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.524 -2.322 -0.451 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.218 -5.012 -1.844 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.665 -6.011 0.334 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.196 -5.006 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.696 -4.389 1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.539 -5.455 -1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.625 -3.788 -0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.472 -4.081 -2.187 1.00 0.00 H new ATOM 697 N LEU A 45 -0.985 -1.350 -3.681 1.00 0.00 N ATOM 698 CA LEU A 45 -0.266 -0.266 -4.306 1.00 0.00 C ATOM 699 C LEU A 45 -1.111 0.270 -5.443 1.00 0.00 C ATOM 700 O LEU A 45 -1.247 1.474 -5.644 1.00 0.00 O ATOM 701 CB LEU A 45 1.004 -0.818 -4.959 1.00 0.00 C ATOM 702 CG LEU A 45 2.275 -0.324 -4.319 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.215 1.194 -4.080 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.424 -1.140 -3.045 1.00 0.00 C ATOM 0 H LEU A 45 -0.509 -2.250 -3.744 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.039 0.495 -3.559 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.983 -1.907 -4.912 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.008 -0.545 -6.014 1.00 0.00 H new ATOM 0 HG LEU A 45 3.151 -0.461 -4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.144 1.526 -3.617 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.080 1.707 -5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.378 1.426 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.331 -0.836 -2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.560 -0.971 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.488 -2.199 -3.296 1.00 0.00 H new ATOM 716 N ALA A 46 -1.647 -0.695 -6.196 1.00 0.00 N ATOM 717 CA ALA A 46 -2.464 -0.424 -7.368 1.00 0.00 C ATOM 718 C ALA A 46 -3.690 0.350 -6.969 1.00 0.00 C ATOM 719 O ALA A 46 -4.032 1.369 -7.564 1.00 0.00 O ATOM 720 CB ALA A 46 -2.904 -1.752 -7.988 1.00 0.00 C ATOM 0 H ALA A 46 -1.522 -1.689 -6.003 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.882 0.156 -8.084 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.517 -1.557 -8.868 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.025 -2.327 -8.279 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.484 -2.319 -7.260 1.00 0.00 H new ATOM 726 N GLU A 47 -4.313 -0.144 -5.922 1.00 0.00 N ATOM 727 CA GLU A 47 -5.476 0.455 -5.360 1.00 0.00 C ATOM 728 C GLU A 47 -5.117 1.803 -4.778 1.00 0.00 C ATOM 729 O GLU A 47 -5.924 2.729 -4.745 1.00 0.00 O ATOM 730 CB GLU A 47 -5.963 -0.460 -4.268 1.00 0.00 C ATOM 731 CG GLU A 47 -6.590 -1.742 -4.847 1.00 0.00 C ATOM 732 CD GLU A 47 -7.692 -1.410 -5.859 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.592 -0.661 -5.510 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.615 -1.909 -6.970 1.00 0.00 O ATOM 0 H GLU A 47 -4.010 -0.989 -5.438 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.248 0.599 -6.116 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.132 -0.723 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.698 0.062 -3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.818 -2.342 -5.329 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.004 -2.345 -4.039 1.00 0.00 H new ATOM 741 N ALA A 48 -3.882 1.883 -4.314 1.00 0.00 N ATOM 742 CA ALA A 48 -3.366 3.100 -3.730 1.00 0.00 C ATOM 743 C ALA A 48 -3.282 4.175 -4.784 1.00 0.00 C ATOM 744 O ALA A 48 -3.715 5.304 -4.563 1.00 0.00 O ATOM 745 CB ALA A 48 -1.975 2.853 -3.173 1.00 0.00 C ATOM 0 H ALA A 48 -3.216 1.110 -4.333 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.034 3.417 -2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.590 3.773 -2.734 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.022 2.078 -2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.313 2.530 -3.977 1.00 0.00 H new ATOM 751 N LYS A 49 -2.754 3.797 -5.948 1.00 0.00 N ATOM 752 CA LYS A 49 -2.651 4.735 -7.059 1.00 0.00 C ATOM 753 C LYS A 49 -4.046 5.152 -7.446 1.00 0.00 C ATOM 754 O LYS A 49 -4.301 6.306 -7.776 1.00 0.00 O ATOM 755 CB LYS A 49 -1.972 4.067 -8.246 1.00 0.00 C ATOM 756 CG LYS A 49 -0.479 3.882 -7.942 1.00 0.00 C ATOM 757 CD LYS A 49 -0.076 2.442 -8.242 1.00 0.00 C ATOM 758 CE LYS A 49 1.311 2.162 -7.653 1.00 0.00 C ATOM 759 NZ LYS A 49 1.687 0.746 -7.923 1.00 0.00 N ATOM 0 H LYS A 49 -2.397 2.862 -6.142 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.059 5.601 -6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.436 3.101 -8.448 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.099 4.675 -9.141 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.114 4.570 -8.544 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.277 4.118 -6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.807 1.754 -7.819 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.065 2.274 -9.319 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.047 2.835 -8.092 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.307 2.350 -6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.386 0.432 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.841 0.145 -7.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.097 0.671 -8.876 1.00 0.00 H new ATOM 773 N LYS A 50 -4.945 4.177 -7.366 1.00 0.00 N ATOM 774 CA LYS A 50 -6.345 4.405 -7.674 1.00 0.00 C ATOM 775 C LYS A 50 -6.954 5.379 -6.678 1.00 0.00 C ATOM 776 O LYS A 50 -7.703 6.280 -7.062 1.00 0.00 O ATOM 777 CB LYS A 50 -7.111 3.077 -7.664 1.00 0.00 C ATOM 778 CG LYS A 50 -6.730 2.267 -8.904 1.00 0.00 C ATOM 779 CD LYS A 50 -7.455 0.919 -8.884 1.00 0.00 C ATOM 780 CE LYS A 50 -6.753 -0.048 -9.840 1.00 0.00 C ATOM 781 NZ LYS A 50 -5.899 -0.986 -9.055 1.00 0.00 N ATOM 0 H LYS A 50 -4.725 3.220 -7.089 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.418 4.841 -8.670 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.875 2.514 -6.761 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.185 3.263 -7.652 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.994 2.819 -9.806 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.652 2.110 -8.930 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.459 0.510 -7.873 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.496 1.049 -9.180 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.490 -0.606 -10.417 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.143 0.507 -10.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.737 -1.853 -9.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.986 -0.533 -8.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.377 -1.227 -8.164 1.00 0.00 H new ATOM 795 N LEU A 51 -6.612 5.206 -5.401 1.00 0.00 N ATOM 796 CA LEU A 51 -7.126 6.103 -4.367 1.00 0.00 C ATOM 797 C LEU A 51 -6.477 7.471 -4.482 1.00 0.00 C ATOM 798 O LEU A 51 -7.153 8.497 -4.403 1.00 0.00 O ATOM 799 CB LEU A 51 -6.944 5.514 -2.959 1.00 0.00 C ATOM 800 CG LEU A 51 -8.337 5.211 -2.345 1.00 0.00 C ATOM 801 CD1 LEU A 51 -8.191 4.759 -0.886 1.00 0.00 C ATOM 802 CD2 LEU A 51 -9.236 6.464 -2.400 1.00 0.00 C ATOM 0 H LEU A 51 -5.994 4.469 -5.063 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.198 6.217 -4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.349 4.602 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.400 6.215 -2.327 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.797 4.412 -2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.176 4.550 -0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.581 3.857 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.712 5.548 -0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -10.209 6.233 -1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.769 7.272 -1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -9.366 6.773 -3.437 1.00 0.00 H new ATOM 814 N ASN A 52 -5.164 7.478 -4.699 1.00 0.00 N ATOM 815 CA ASN A 52 -4.433 8.727 -4.863 1.00 0.00 C ATOM 816 C ASN A 52 -4.963 9.459 -6.082 1.00 0.00 C ATOM 817 O ASN A 52 -5.163 10.665 -6.046 1.00 0.00 O ATOM 818 CB ASN A 52 -2.946 8.428 -5.025 1.00 0.00 C ATOM 819 CG ASN A 52 -2.263 9.425 -5.961 1.00 0.00 C ATOM 820 OD1 ASN A 52 -2.039 10.572 -5.591 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.926 9.048 -7.163 1.00 0.00 N ATOM 0 H ASN A 52 -4.590 6.638 -4.765 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.569 9.357 -3.984 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.462 8.456 -4.049 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.819 7.418 -5.415 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.475 9.708 -7.797 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.113 8.093 -7.469 1.00 0.00 H new ATOM 828 N ASP A 53 -5.206 8.699 -7.148 1.00 0.00 N ATOM 829 CA ASP A 53 -5.741 9.266 -8.377 1.00 0.00 C ATOM 830 C ASP A 53 -7.078 9.916 -8.076 1.00 0.00 C ATOM 831 O ASP A 53 -7.395 10.996 -8.575 1.00 0.00 O ATOM 832 CB ASP A 53 -5.912 8.171 -9.439 1.00 0.00 C ATOM 833 CG ASP A 53 -6.505 8.767 -10.717 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.751 9.330 -11.492 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.708 8.659 -10.895 1.00 0.00 O ATOM 0 H ASP A 53 -5.041 7.693 -7.183 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.049 10.013 -8.766 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.948 7.710 -9.656 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.563 7.384 -9.059 1.00 0.00 H new ATOM 840 N ALA A 54 -7.833 9.246 -7.217 1.00 0.00 N ATOM 841 CA ALA A 54 -9.125 9.735 -6.784 1.00 0.00 C ATOM 842 C ALA A 54 -8.941 11.004 -5.959 1.00 0.00 C ATOM 843 O ALA A 54 -9.735 11.941 -6.061 1.00 0.00 O ATOM 844 CB ALA A 54 -9.836 8.667 -5.947 1.00 0.00 C ATOM 0 H ALA A 54 -7.565 8.352 -6.805 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.734 9.960 -7.659 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.807 9.044 -5.626 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.976 7.768 -6.547 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.232 8.429 -5.072 1.00 0.00 H new ATOM 850 N GLN A 55 -7.869 11.028 -5.154 1.00 0.00 N ATOM 851 CA GLN A 55 -7.569 12.193 -4.324 1.00 0.00 C ATOM 852 C GLN A 55 -6.815 13.249 -5.130 1.00 0.00 C ATOM 853 O GLN A 55 -6.641 14.383 -4.679 1.00 0.00 O ATOM 854 CB GLN A 55 -6.760 11.768 -3.094 1.00 0.00 C ATOM 855 CG GLN A 55 -7.733 11.356 -1.978 1.00 0.00 C ATOM 856 CD GLN A 55 -6.996 11.219 -0.654 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.227 11.993 0.275 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.118 10.278 -0.513 1.00 0.00 N ATOM 0 H GLN A 55 -7.204 10.260 -5.063 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.507 12.633 -3.987 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.100 10.937 -3.345 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.126 12.588 -2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.525 12.099 -1.885 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.211 10.411 -2.235 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.928 9.638 -1.284 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.616 10.177 0.369 1.00 0.00 H new ATOM 867 N ALA A 56 -6.380 12.864 -6.331 1.00 0.00 N ATOM 868 CA ALA A 56 -5.656 13.769 -7.216 1.00 0.00 C ATOM 869 C ALA A 56 -6.631 14.666 -7.957 1.00 0.00 C ATOM 870 O ALA A 56 -7.722 14.230 -8.330 1.00 0.00 O ATOM 871 CB ALA A 56 -4.824 12.971 -8.226 1.00 0.00 C ATOM 0 H ALA A 56 -6.519 11.928 -6.711 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.989 14.385 -6.612 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.289 13.659 -8.881 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.108 12.345 -7.694 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.483 12.341 -8.823 1.00 0.00 H new