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= -5.36! C(o=-11!,f=-22!) USER MOD Set 1.2: A 55 GLN : amide:sc= -5.14! C(o=-11!,f=-11!) USER MOD Set 2.1: A 21 ASN : amide:sc= -3.67! K(o=-6.6!,f=-0.92) USER MOD Set 2.2: A 52 ASN : amide:sc= -2.94! C(o=-6.6!,f=-3.4!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.829 USER MOD Single : A 18 ASN : amide:sc= -0.757 K(o=-0.76,f=-1.9) USER MOD Single : A 23 ASN : amide:sc= -2.85! K(o=-2.9!,f=0.012) USER MOD Single : A 28 LYS NZ :NH3+ -157:sc= 0.568 (180deg=-0.0311) USER MOD Single : A 33 SER OG : rot 74:sc= 0.879 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -3.56! C(o=-3.6!,f=-3!) USER MOD Single : A 41 SER OG : rot 180:sc= -0.105 USER MOD Single : A 43 ASN : amide:sc=-0.00577 K(o=-0.0058,f=-0.96) USER MOD Single : A 49 LYS NZ :NH3+ 152:sc= -4.29! (180deg=-6.51!) USER MOD Single : A 50 LYS NZ :NH3+ -117:sc= 1.03 (180deg=-0.17) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.588 -2.568 2.574 1.00 0.00 N ATOM 165 CA TRP A 11 7.802 -2.187 1.205 1.00 0.00 C ATOM 166 C TRP A 11 6.604 -1.458 0.614 1.00 0.00 C ATOM 167 O TRP A 11 6.736 -0.363 0.073 1.00 0.00 O ATOM 168 CB TRP A 11 8.055 -3.453 0.392 1.00 0.00 C ATOM 169 CG TRP A 11 8.674 -3.069 -0.889 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.925 -2.619 -0.999 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.102 -3.075 -2.220 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.178 -2.335 -2.329 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.081 -2.611 -3.124 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.842 -3.438 -2.725 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.822 -2.512 -4.490 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.575 -3.340 -4.099 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.564 -2.879 -4.981 1.00 0.00 C ATOM 0 HA TRP A 11 8.653 -1.507 1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.709 -4.131 0.940 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.119 -3.984 0.217 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.624 -2.497 -0.185 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.063 -1.968 -2.679 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.076 -3.794 -2.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.586 -2.155 -5.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.604 -3.621 -4.479 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.355 -2.807 -6.038 1.00 0.00 H new ATOM 188 N ALA A 12 5.436 -2.076 0.712 1.00 0.00 N ATOM 189 CA ALA A 12 4.231 -1.475 0.170 1.00 0.00 C ATOM 190 C ALA A 12 3.800 -0.252 0.963 1.00 0.00 C ATOM 191 O ALA A 12 3.209 0.667 0.412 1.00 0.00 O ATOM 192 CB ALA A 12 3.102 -2.487 0.110 1.00 0.00 C ATOM 0 H ALA A 12 5.299 -2.984 1.157 1.00 0.00 H new ATOM 0 HA ALA A 12 4.465 -1.148 -0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.210 -2.013 -0.299 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.395 -3.321 -0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.889 -2.855 1.114 1.00 0.00 H new ATOM 198 N THR A 13 4.078 -0.244 2.263 1.00 0.00 N ATOM 199 CA THR A 13 3.667 0.881 3.093 1.00 0.00 C ATOM 200 C THR A 13 4.288 2.151 2.573 1.00 0.00 C ATOM 201 O THR A 13 3.591 3.144 2.394 1.00 0.00 O ATOM 202 CB THR A 13 4.069 0.666 4.566 1.00 0.00 C ATOM 203 OG1 THR A 13 3.350 -0.434 5.100 1.00 0.00 O ATOM 204 CG2 THR A 13 3.762 1.925 5.393 1.00 0.00 C ATOM 0 H THR A 13 4.575 -0.986 2.755 1.00 0.00 H new ATOM 0 HA THR A 13 2.581 0.959 3.047 1.00 0.00 H new ATOM 0 HB THR A 13 5.139 0.464 4.611 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.608 -0.570 6.036 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.051 1.758 6.431 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.322 2.770 4.992 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.695 2.141 5.344 1.00 0.00 H new ATOM 212 N TRP A 14 5.586 2.100 2.309 1.00 0.00 N ATOM 213 CA TRP A 14 6.287 3.257 1.793 1.00 0.00 C ATOM 214 C TRP A 14 5.847 3.547 0.344 1.00 0.00 C ATOM 215 O TRP A 14 5.693 4.710 -0.028 1.00 0.00 O ATOM 216 CB TRP A 14 7.808 3.061 1.979 1.00 0.00 C ATOM 217 CG TRP A 14 8.408 2.179 0.932 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.957 0.969 1.173 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.563 2.418 -0.489 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.386 0.427 -0.018 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.163 1.282 -1.069 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.223 3.489 -1.328 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.411 1.210 -2.427 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.472 3.419 -2.696 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.059 2.280 -3.241 1.00 0.00 C ATOM 0 H TRP A 14 6.168 1.273 2.444 1.00 0.00 H new ATOM 0 HA TRP A 14 6.026 4.153 2.355 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.301 4.033 1.956 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.997 2.631 2.963 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.045 0.502 2.143 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.815 -0.494 -0.108 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.765 4.374 -0.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.874 0.331 -2.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.210 4.249 -3.335 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.242 2.228 -4.304 1.00 0.00 H new ATOM 236 N GLU A 15 5.606 2.491 -0.457 1.00 0.00 N ATOM 237 CA GLU A 15 5.154 2.653 -1.846 1.00 0.00 C ATOM 238 C GLU A 15 3.844 3.427 -1.911 1.00 0.00 C ATOM 239 O GLU A 15 3.686 4.367 -2.695 1.00 0.00 O ATOM 240 CB GLU A 15 4.866 1.265 -2.415 1.00 0.00 C ATOM 241 CG GLU A 15 6.141 0.505 -2.752 1.00 0.00 C ATOM 242 CD GLU A 15 6.651 0.865 -4.157 1.00 0.00 C ATOM 243 OE1 GLU A 15 6.265 1.902 -4.682 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.426 0.095 -4.691 1.00 0.00 O ATOM 0 H GLU A 15 5.717 1.520 -0.164 1.00 0.00 H new ATOM 0 HA GLU A 15 5.927 3.186 -2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.284 0.692 -1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.255 1.362 -3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.910 0.735 -2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.954 -0.567 -2.694 1.00 0.00 H new ATOM 251 N ILE A 16 2.918 3.001 -1.078 1.00 0.00 N ATOM 252 CA ILE A 16 1.593 3.595 -0.986 1.00 0.00 C ATOM 253 C ILE A 16 1.698 4.974 -0.365 1.00 0.00 C ATOM 254 O ILE A 16 1.061 5.924 -0.810 1.00 0.00 O ATOM 255 CB ILE A 16 0.750 2.625 -0.154 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.744 1.298 -0.919 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.694 3.127 0.048 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.069 0.222 -0.089 1.00 0.00 C ATOM 0 H ILE A 16 3.062 2.222 -0.435 1.00 0.00 H new ATOM 0 HA ILE A 16 1.124 3.740 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 16 1.176 2.523 0.844 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.221 1.418 -1.868 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.766 1.000 -1.154 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.251 2.404 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.677 4.087 0.565 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.177 3.246 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.070 -0.718 -0.641 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.610 0.092 0.848 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.959 0.517 0.123 1.00 0.00 H new ATOM 270 N PHE A 17 2.540 5.070 0.645 1.00 0.00 N ATOM 271 CA PHE A 17 2.774 6.346 1.325 1.00 0.00 C ATOM 272 C PHE A 17 3.452 7.362 0.402 1.00 0.00 C ATOM 273 O PHE A 17 3.413 8.566 0.670 1.00 0.00 O ATOM 274 CB PHE A 17 3.670 6.138 2.549 1.00 0.00 C ATOM 275 CG PHE A 17 2.875 6.161 3.842 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.793 7.046 4.022 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.239 5.289 4.874 1.00 0.00 C ATOM 278 CE1 PHE A 17 1.088 7.041 5.231 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.535 5.292 6.079 1.00 0.00 C ATOM 280 CZ PHE A 17 1.459 6.167 6.260 1.00 0.00 C ATOM 0 H PHE A 17 3.076 4.287 1.018 1.00 0.00 H new ATOM 0 HA PHE A 17 1.800 6.731 1.625 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.191 5.185 2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.432 6.916 2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.509 7.725 3.231 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.068 4.611 4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.255 7.714 5.371 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.821 4.618 6.873 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.915 6.168 7.193 1.00 0.00 H new ATOM 290 N ASN A 18 4.073 6.879 -0.675 1.00 0.00 N ATOM 291 CA ASN A 18 4.760 7.762 -1.618 1.00 0.00 C ATOM 292 C ASN A 18 3.768 8.356 -2.605 1.00 0.00 C ATOM 293 O ASN A 18 4.154 8.886 -3.652 1.00 0.00 O ATOM 294 CB ASN A 18 5.865 6.994 -2.364 1.00 0.00 C ATOM 295 CG ASN A 18 7.113 6.859 -1.489 1.00 0.00 C ATOM 296 OD1 ASN A 18 7.057 7.054 -0.273 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.250 6.542 -2.043 1.00 0.00 N ATOM 0 H ASN A 18 4.114 5.888 -0.915 1.00 0.00 H new ATOM 0 HA ASN A 18 5.222 8.576 -1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.502 6.005 -2.644 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.117 7.515 -3.288 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.090 6.456 -1.471 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.300 6.380 -3.049 1.00 0.00 H new ATOM 304 N LEU A 19 2.484 8.278 -2.257 1.00 0.00 N ATOM 305 CA LEU A 19 1.444 8.816 -3.100 1.00 0.00 C ATOM 306 C LEU A 19 1.167 10.249 -2.712 1.00 0.00 C ATOM 307 O LEU A 19 0.913 10.533 -1.539 1.00 0.00 O ATOM 308 CB LEU A 19 0.176 7.982 -2.975 1.00 0.00 C ATOM 309 CG LEU A 19 0.354 6.648 -3.710 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.996 5.964 -3.895 1.00 0.00 C ATOM 311 CD2 LEU A 19 0.982 6.884 -5.076 1.00 0.00 C ATOM 0 H LEU A 19 2.150 7.846 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 19 1.776 8.784 -4.138 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.048 7.801 -1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.671 8.527 -3.392 1.00 0.00 H new ATOM 0 HG LEU A 19 1.006 6.010 -3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.856 5.018 -4.418 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.445 5.776 -2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.653 6.608 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.104 5.931 -5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.336 7.534 -5.666 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.956 7.357 -4.952 1.00 0.00 H new ATOM 323 N PRO A 20 1.248 11.165 -3.646 1.00 0.00 N ATOM 324 CA PRO A 20 1.043 12.588 -3.345 1.00 0.00 C ATOM 325 C PRO A 20 -0.421 12.998 -3.159 1.00 0.00 C ATOM 326 O PRO A 20 -0.689 14.193 -3.006 1.00 0.00 O ATOM 327 CB PRO A 20 1.655 13.337 -4.544 1.00 0.00 C ATOM 328 CG PRO A 20 2.169 12.296 -5.487 1.00 0.00 C ATOM 329 CD PRO A 20 1.543 10.969 -5.075 1.00 0.00 C ATOM 0 HA PRO A 20 1.508 12.827 -2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.908 13.964 -5.030 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.460 13.995 -4.218 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.905 12.544 -6.515 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.257 12.239 -5.442 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.640 10.755 -5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.226 10.135 -5.234 1.00 0.00 H new ATOM 337 N ASN A 21 -1.375 12.048 -3.202 1.00 0.00 N ATOM 338 CA ASN A 21 -2.773 12.428 -3.067 1.00 0.00 C ATOM 339 C ASN A 21 -3.492 11.620 -1.982 1.00 0.00 C ATOM 340 O ASN A 21 -4.678 11.836 -1.742 1.00 0.00 O ATOM 341 CB ASN A 21 -3.455 12.247 -4.426 1.00 0.00 C ATOM 342 CG ASN A 21 -2.729 13.046 -5.508 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.343 14.193 -5.287 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.531 12.507 -6.677 1.00 0.00 N ATOM 0 H ASN A 21 -1.203 11.050 -3.325 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.826 13.471 -2.754 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.467 11.191 -4.694 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.494 12.572 -4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.056 13.036 -7.409 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.851 11.556 -6.861 1.00 0.00 H new ATOM 351 N LEU A 22 -2.778 10.703 -1.316 1.00 0.00 N ATOM 352 CA LEU A 22 -3.385 9.896 -0.258 1.00 0.00 C ATOM 353 C LEU A 22 -3.526 10.646 1.053 1.00 0.00 C ATOM 354 O LEU A 22 -2.885 11.671 1.294 1.00 0.00 O ATOM 355 CB LEU A 22 -2.533 8.671 0.059 1.00 0.00 C ATOM 356 CG LEU A 22 -2.566 7.641 -1.064 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.818 6.376 -0.607 1.00 0.00 C ATOM 358 CD2 LEU A 22 -4.013 7.275 -1.385 1.00 0.00 C ATOM 0 H LEU A 22 -1.793 10.505 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.367 9.625 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.503 8.982 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.889 8.212 0.981 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.091 8.057 -1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.837 5.634 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.784 6.630 -0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.302 5.967 0.280 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.032 6.538 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.488 6.857 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.553 8.168 -1.699 1.00 0.00 H new ATOM 370 N ASN A 23 -4.333 10.040 1.914 1.00 0.00 N ATOM 371 CA ASN A 23 -4.567 10.511 3.259 1.00 0.00 C ATOM 372 C ASN A 23 -4.145 9.384 4.199 1.00 0.00 C ATOM 373 O ASN A 23 -4.229 8.211 3.825 1.00 0.00 O ATOM 374 CB ASN A 23 -6.051 10.840 3.454 1.00 0.00 C ATOM 375 CG ASN A 23 -6.262 11.524 4.800 1.00 0.00 C ATOM 376 OD1 ASN A 23 -5.975 12.711 4.949 1.00 0.00 O ATOM 377 ND2 ASN A 23 -6.738 10.838 5.797 1.00 0.00 N ATOM 0 H ASN A 23 -4.850 9.191 1.686 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.000 11.420 3.461 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.397 11.489 2.649 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.644 9.927 3.404 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.874 11.284 6.704 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.975 9.854 5.672 1.00 0.00 H new ATOM 384 N GLY A 24 -3.680 9.731 5.397 1.00 0.00 N ATOM 385 CA GLY A 24 -3.238 8.724 6.366 1.00 0.00 C ATOM 386 C GLY A 24 -4.247 7.581 6.481 1.00 0.00 C ATOM 387 O GLY A 24 -3.875 6.445 6.765 1.00 0.00 O ATOM 0 H GLY A 24 -3.599 10.695 5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.269 8.327 6.064 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.102 9.191 7.342 1.00 0.00 H new ATOM 391 N VAL A 25 -5.522 7.896 6.240 1.00 0.00 N ATOM 392 CA VAL A 25 -6.585 6.898 6.302 1.00 0.00 C ATOM 393 C VAL A 25 -6.474 5.911 5.140 1.00 0.00 C ATOM 394 O VAL A 25 -6.504 4.698 5.349 1.00 0.00 O ATOM 395 CB VAL A 25 -7.949 7.598 6.262 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.066 6.547 6.224 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.110 8.460 7.521 1.00 0.00 C ATOM 0 H VAL A 25 -5.840 8.835 6.000 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.486 6.342 7.234 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.010 8.225 5.373 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.035 7.046 6.196 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.952 5.926 5.335 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.007 5.921 7.114 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.078 8.960 7.498 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.050 7.826 8.406 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.317 9.207 7.555 1.00 0.00 H new ATOM 407 N GLN A 26 -6.355 6.441 3.917 1.00 0.00 N ATOM 408 CA GLN A 26 -6.253 5.617 2.725 1.00 0.00 C ATOM 409 C GLN A 26 -4.991 4.793 2.735 1.00 0.00 C ATOM 410 O GLN A 26 -5.021 3.594 2.462 1.00 0.00 O ATOM 411 CB GLN A 26 -6.250 6.543 1.530 1.00 0.00 C ATOM 412 CG GLN A 26 -7.599 7.240 1.495 1.00 0.00 C ATOM 413 CD GLN A 26 -7.543 8.466 0.617 1.00 0.00 C ATOM 414 OE1 GLN A 26 -6.520 9.143 0.545 1.00 0.00 O ATOM 415 NE2 GLN A 26 -8.602 8.795 -0.043 1.00 0.00 N ATOM 0 H GLN A 26 -6.328 7.444 3.735 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.094 4.925 2.685 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.443 7.271 1.610 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.083 5.983 0.610 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.359 6.554 1.122 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.894 7.523 2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.444 8.224 0.026 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.597 9.626 -0.634 1.00 0.00 H new ATOM 424 N VAL A 27 -3.882 5.444 3.063 1.00 0.00 N ATOM 425 CA VAL A 27 -2.610 4.754 3.108 1.00 0.00 C ATOM 426 C VAL A 27 -2.692 3.619 4.110 1.00 0.00 C ATOM 427 O VAL A 27 -2.374 2.473 3.792 1.00 0.00 O ATOM 428 CB VAL A 27 -1.492 5.719 3.514 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.156 4.976 3.424 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.479 6.930 2.573 1.00 0.00 C ATOM 0 H VAL A 27 -3.842 6.436 3.298 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.386 4.358 2.118 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.656 6.073 4.532 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.654 5.647 3.710 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.171 4.118 4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.001 4.633 2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.681 7.612 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.309 6.594 1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.437 7.446 2.631 1.00 0.00 H new ATOM 440 N LYS A 28 -3.165 3.953 5.310 1.00 0.00 N ATOM 441 CA LYS A 28 -3.328 2.966 6.363 1.00 0.00 C ATOM 442 C LYS A 28 -4.243 1.850 5.885 1.00 0.00 C ATOM 443 O LYS A 28 -4.039 0.699 6.227 1.00 0.00 O ATOM 444 CB LYS A 28 -3.915 3.611 7.623 1.00 0.00 C ATOM 445 CG LYS A 28 -3.917 2.579 8.752 1.00 0.00 C ATOM 446 CD LYS A 28 -4.551 3.167 10.011 1.00 0.00 C ATOM 447 CE LYS A 28 -4.445 2.140 11.137 1.00 0.00 C ATOM 448 NZ LYS A 28 -5.428 1.042 10.902 1.00 0.00 N ATOM 0 H LYS A 28 -3.440 4.900 5.572 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.348 2.555 6.607 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.326 4.482 7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.929 3.961 7.430 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.468 1.691 8.441 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.896 2.262 8.965 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.045 4.091 10.293 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.595 3.419 9.826 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.434 1.735 11.180 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.639 2.617 12.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.644 0.570 11.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.302 1.438 10.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.024 0.351 10.238 1.00 0.00 H new ATOM 462 N ALA A 29 -5.246 2.213 5.088 1.00 0.00 N ATOM 463 CA ALA A 29 -6.196 1.247 4.558 1.00 0.00 C ATOM 464 C ALA A 29 -5.506 0.261 3.632 1.00 0.00 C ATOM 465 O ALA A 29 -5.815 -0.933 3.641 1.00 0.00 O ATOM 466 CB ALA A 29 -7.296 1.976 3.784 1.00 0.00 C ATOM 0 H ALA A 29 -5.419 3.175 4.796 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.629 0.700 5.395 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.006 1.249 3.389 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.815 2.664 4.451 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.852 2.535 2.960 1.00 0.00 H new ATOM 472 N PHE A 30 -4.569 0.765 2.830 1.00 0.00 N ATOM 473 CA PHE A 30 -3.853 -0.074 1.911 1.00 0.00 C ATOM 474 C PHE A 30 -2.874 -0.930 2.686 1.00 0.00 C ATOM 475 O PHE A 30 -2.745 -2.130 2.444 1.00 0.00 O ATOM 476 CB PHE A 30 -3.194 0.808 0.853 1.00 0.00 C ATOM 477 CG PHE A 30 -4.297 1.545 0.106 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.416 0.835 -0.359 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.234 2.934 -0.088 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.449 1.502 -1.007 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.274 3.593 -0.732 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.380 2.877 -1.190 1.00 0.00 C ATOM 0 H PHE A 30 -4.299 1.748 2.809 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.518 -0.758 1.384 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.510 1.517 1.319 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.605 0.202 0.164 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.474 -0.233 -0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.377 3.490 0.263 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.305 0.951 -1.368 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.226 4.662 -0.878 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.186 3.394 -1.689 1.00 0.00 H new ATOM 492 N ILE A 31 -2.243 -0.306 3.668 1.00 0.00 N ATOM 493 CA ILE A 31 -1.330 -0.998 4.555 1.00 0.00 C ATOM 494 C ILE A 31 -2.111 -1.980 5.428 1.00 0.00 C ATOM 495 O ILE A 31 -1.623 -3.058 5.757 1.00 0.00 O ATOM 496 CB ILE A 31 -0.544 0.024 5.369 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.368 0.776 4.392 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.312 -0.667 6.440 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.510 2.223 4.820 1.00 0.00 C ATOM 0 H ILE A 31 -2.350 0.688 3.869 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.607 -1.582 3.986 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.229 0.702 5.878 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.348 0.301 4.359 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.045 0.726 3.385 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.862 0.084 7.006 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.334 -1.229 7.115 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.016 -1.347 5.960 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.160 2.748 4.119 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.471 2.697 4.830 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.944 2.266 5.819 1.00 0.00 H new ATOM 511 N ASP A 32 -3.346 -1.613 5.778 1.00 0.00 N ATOM 512 CA ASP A 32 -4.186 -2.515 6.574 1.00 0.00 C ATOM 513 C ASP A 32 -4.393 -3.803 5.781 1.00 0.00 C ATOM 514 O ASP A 32 -4.332 -4.904 6.330 1.00 0.00 O ATOM 515 CB ASP A 32 -5.550 -1.874 6.900 1.00 0.00 C ATOM 516 CG ASP A 32 -5.430 -0.805 7.997 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.494 -0.864 8.784 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.291 0.059 8.042 1.00 0.00 O ATOM 0 H ASP A 32 -3.779 -0.723 5.532 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.688 -2.723 7.521 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.965 -1.424 5.998 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.248 -2.647 7.221 1.00 0.00 H new ATOM 523 N SER A 33 -4.599 -3.635 4.472 1.00 0.00 N ATOM 524 CA SER A 33 -4.783 -4.761 3.560 1.00 0.00 C ATOM 525 C SER A 33 -3.490 -5.574 3.447 1.00 0.00 C ATOM 526 O SER A 33 -3.526 -6.779 3.191 1.00 0.00 O ATOM 527 CB SER A 33 -5.200 -4.248 2.181 1.00 0.00 C ATOM 528 OG SER A 33 -6.328 -3.392 2.317 1.00 0.00 O ATOM 0 H SER A 33 -4.642 -2.722 4.020 1.00 0.00 H new ATOM 0 HA SER A 33 -5.567 -5.408 3.955 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.374 -3.709 1.716 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.442 -5.086 1.527 1.00 0.00 H new ATOM 0 HG SER A 33 -6.044 -2.534 2.697 1.00 0.00 H new ATOM 534 N LEU A 34 -2.348 -4.898 3.633 1.00 0.00 N ATOM 535 CA LEU A 34 -1.039 -5.553 3.549 1.00 0.00 C ATOM 536 C LEU A 34 -0.960 -6.709 4.548 1.00 0.00 C ATOM 537 O LEU A 34 -0.449 -7.786 4.239 1.00 0.00 O ATOM 538 CB LEU A 34 0.068 -4.535 3.915 1.00 0.00 C ATOM 539 CG LEU A 34 1.064 -4.307 2.782 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.420 -5.632 2.092 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.440 -3.307 1.809 1.00 0.00 C ATOM 0 H LEU A 34 -2.306 -3.901 3.842 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.904 -5.927 2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.394 -3.585 4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.603 -4.889 4.796 1.00 0.00 H new ATOM 0 HG LEU A 34 1.999 -3.903 3.169 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.131 -5.444 1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.865 -6.312 2.818 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.517 -6.082 1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.129 -3.122 0.985 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.493 -3.714 1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.237 -2.371 2.329 1.00 0.00 H new ATOM 553 N ARG A 35 -1.477 -6.455 5.745 1.00 0.00 N ATOM 554 CA ARG A 35 -1.486 -7.450 6.821 1.00 0.00 C ATOM 555 C ARG A 35 -2.361 -8.638 6.438 1.00 0.00 C ATOM 556 O ARG A 35 -2.049 -9.786 6.757 1.00 0.00 O ATOM 557 CB ARG A 35 -2.027 -6.816 8.108 1.00 0.00 C ATOM 558 CG ARG A 35 -1.049 -5.742 8.623 1.00 0.00 C ATOM 559 CD ARG A 35 -1.781 -4.407 8.816 1.00 0.00 C ATOM 560 NE ARG A 35 -3.005 -4.590 9.594 1.00 0.00 N ATOM 561 CZ ARG A 35 -2.978 -4.667 10.917 1.00 0.00 C ATOM 562 NH1 ARG A 35 -3.010 -3.580 11.634 1.00 0.00 N ATOM 563 NH2 ARG A 35 -2.918 -5.831 11.499 1.00 0.00 N ATOM 0 H ARG A 35 -1.899 -5.562 6.000 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.465 -7.797 6.983 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.003 -6.369 7.920 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.169 -7.584 8.869 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.609 -6.063 9.567 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.229 -5.617 7.915 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.126 -3.699 9.323 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.024 -3.977 7.844 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.899 -4.660 9.108 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.056 -2.669 11.177 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.989 -3.640 12.652 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.892 -6.682 10.937 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.897 -5.892 12.517 1.00 0.00 H new ATOM 577 N ASP A 36 -3.457 -8.335 5.749 1.00 0.00 N ATOM 578 CA ASP A 36 -4.401 -9.352 5.305 1.00 0.00 C ATOM 579 C ASP A 36 -3.793 -10.218 4.209 1.00 0.00 C ATOM 580 O ASP A 36 -4.199 -11.366 4.012 1.00 0.00 O ATOM 581 CB ASP A 36 -5.676 -8.672 4.796 1.00 0.00 C ATOM 582 CG ASP A 36 -6.369 -7.929 5.940 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.813 -8.588 6.867 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.447 -6.715 5.872 1.00 0.00 O ATOM 0 H ASP A 36 -3.714 -7.384 5.485 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.643 -9.999 6.148 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.430 -7.974 3.995 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.351 -9.417 4.374 1.00 0.00 H new ATOM 589 N ASP A 37 -2.814 -9.654 3.508 1.00 0.00 N ATOM 590 CA ASP A 37 -2.133 -10.358 2.433 1.00 0.00 C ATOM 591 C ASP A 37 -0.869 -9.603 2.030 1.00 0.00 C ATOM 592 O ASP A 37 -0.942 -8.508 1.468 1.00 0.00 O ATOM 593 CB ASP A 37 -3.056 -10.514 1.222 1.00 0.00 C ATOM 594 CG ASP A 37 -2.511 -11.590 0.282 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.492 -11.343 -0.343 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.118 -12.643 0.202 1.00 0.00 O ATOM 0 H ASP A 37 -2.475 -8.706 3.669 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.858 -11.350 2.791 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.060 -10.783 1.552 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.138 -9.565 0.692 1.00 0.00 H new ATOM 601 N PRO A 38 0.281 -10.161 2.309 1.00 0.00 N ATOM 602 CA PRO A 38 1.588 -9.531 1.973 1.00 0.00 C ATOM 603 C PRO A 38 1.944 -9.633 0.491 1.00 0.00 C ATOM 604 O PRO A 38 2.723 -8.828 -0.020 1.00 0.00 O ATOM 605 CB PRO A 38 2.597 -10.296 2.841 1.00 0.00 C ATOM 606 CG PRO A 38 1.820 -11.278 3.655 1.00 0.00 C ATOM 607 CD PRO A 38 0.483 -11.457 2.973 1.00 0.00 C ATOM 0 HA PRO A 38 1.574 -8.459 2.167 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.331 -10.807 2.218 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.148 -9.611 3.486 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.349 -12.228 3.721 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.688 -10.915 4.674 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.500 -12.280 2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.310 -11.673 3.688 1.00 0.00 H new ATOM 615 N SER A 39 1.373 -10.624 -0.189 1.00 0.00 N ATOM 616 CA SER A 39 1.638 -10.826 -1.611 1.00 0.00 C ATOM 617 C SER A 39 0.849 -9.831 -2.460 1.00 0.00 C ATOM 618 O SER A 39 1.251 -9.505 -3.579 1.00 0.00 O ATOM 619 CB SER A 39 1.265 -12.255 -2.014 1.00 0.00 C ATOM 620 OG SER A 39 1.745 -12.517 -3.328 1.00 0.00 O ATOM 0 H SER A 39 0.726 -11.298 0.220 1.00 0.00 H new ATOM 0 HA SER A 39 2.702 -10.664 -1.786 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.695 -12.967 -1.309 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.183 -12.384 -1.978 1.00 0.00 H new ATOM 0 HG SER A 39 1.508 -13.432 -3.586 1.00 0.00 H new ATOM 626 N GLN A 40 -0.285 -9.369 -1.927 1.00 0.00 N ATOM 627 CA GLN A 40 -1.140 -8.433 -2.649 1.00 0.00 C ATOM 628 C GLN A 40 -0.693 -6.987 -2.476 1.00 0.00 C ATOM 629 O GLN A 40 -1.332 -6.099 -3.013 1.00 0.00 O ATOM 630 CB GLN A 40 -2.618 -8.637 -2.239 1.00 0.00 C ATOM 631 CG GLN A 40 -3.014 -7.724 -1.071 1.00 0.00 C ATOM 632 CD GLN A 40 -4.420 -8.061 -0.559 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.827 -7.566 0.491 1.00 0.00 O ATOM 634 NE2 GLN A 40 -5.188 -8.873 -1.236 1.00 0.00 N ATOM 0 H GLN A 40 -0.628 -9.628 -1.002 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.048 -8.647 -3.714 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.264 -8.436 -3.094 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.777 -9.678 -1.957 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.293 -7.832 -0.261 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.980 -6.683 -1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.853 -9.285 -2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.123 -9.095 -0.894 1.00 0.00 H new ATOM 643 N SER A 41 0.412 -6.760 -1.753 1.00 0.00 N ATOM 644 CA SER A 41 0.931 -5.419 -1.518 1.00 0.00 C ATOM 645 C SER A 41 0.890 -4.545 -2.776 1.00 0.00 C ATOM 646 O SER A 41 0.565 -3.364 -2.696 1.00 0.00 O ATOM 647 CB SER A 41 2.371 -5.545 -0.995 1.00 0.00 C ATOM 648 OG SER A 41 3.308 -5.252 -2.028 1.00 0.00 O ATOM 0 H SER A 41 0.964 -7.500 -1.320 1.00 0.00 H new ATOM 0 HA SER A 41 0.297 -4.924 -0.783 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.520 -4.864 -0.157 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.540 -6.554 -0.619 1.00 0.00 H new ATOM 0 HG SER A 41 4.219 -5.335 -1.677 1.00 0.00 H new ATOM 654 N ALA A 42 1.201 -5.134 -3.929 1.00 0.00 N ATOM 655 CA ALA A 42 1.189 -4.402 -5.188 1.00 0.00 C ATOM 656 C ALA A 42 -0.230 -3.988 -5.568 1.00 0.00 C ATOM 657 O ALA A 42 -0.444 -2.949 -6.188 1.00 0.00 O ATOM 658 CB ALA A 42 1.777 -5.272 -6.292 1.00 0.00 C ATOM 0 H ALA A 42 1.464 -6.116 -4.015 1.00 0.00 H new ATOM 0 HA ALA A 42 1.790 -3.501 -5.066 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.767 -4.722 -7.233 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.803 -5.538 -6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.182 -6.179 -6.396 1.00 0.00 H new ATOM 664 N ASN A 43 -1.189 -4.819 -5.182 1.00 0.00 N ATOM 665 CA ASN A 43 -2.591 -4.564 -5.449 1.00 0.00 C ATOM 666 C ASN A 43 -3.072 -3.415 -4.575 1.00 0.00 C ATOM 667 O ASN A 43 -3.871 -2.586 -4.977 1.00 0.00 O ATOM 668 CB ASN A 43 -3.400 -5.822 -5.155 1.00 0.00 C ATOM 669 CG ASN A 43 -4.735 -5.804 -5.899 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.217 -4.746 -6.311 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.363 -6.926 -6.100 1.00 0.00 N ATOM 0 H ASN A 43 -1.013 -5.687 -4.676 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.723 -4.293 -6.496 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.828 -6.703 -5.448 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.579 -5.901 -4.083 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.253 -6.930 -6.598 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.965 -7.801 -5.760 1.00 0.00 H new ATOM 678 N LEU A 44 -2.536 -3.401 -3.369 1.00 0.00 N ATOM 679 CA LEU A 44 -2.822 -2.392 -2.367 1.00 0.00 C ATOM 680 C LEU A 44 -2.243 -1.115 -2.873 1.00 0.00 C ATOM 681 O LEU A 44 -2.843 -0.052 -2.773 1.00 0.00 O ATOM 682 CB LEU A 44 -2.206 -2.868 -1.045 1.00 0.00 C ATOM 683 CG LEU A 44 -2.655 -4.323 -0.877 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.117 -4.972 0.381 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.169 -4.370 -0.898 1.00 0.00 C ATOM 0 H LEU A 44 -1.873 -4.108 -3.051 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.885 -2.231 -2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.119 -2.795 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.547 -2.254 -0.211 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.243 -4.898 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.472 -6.001 0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.027 -4.965 0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.464 -4.418 1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.503 -5.401 -0.779 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.563 -3.765 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.532 -3.978 -1.848 1.00 0.00 H new ATOM 697 N LEU A 45 -1.100 -1.285 -3.508 1.00 0.00 N ATOM 698 CA LEU A 45 -0.416 -0.210 -4.171 1.00 0.00 C ATOM 699 C LEU A 45 -1.304 0.281 -5.290 1.00 0.00 C ATOM 700 O LEU A 45 -1.470 1.472 -5.503 1.00 0.00 O ATOM 701 CB LEU A 45 0.854 -0.753 -4.825 1.00 0.00 C ATOM 702 CG LEU A 45 2.108 -0.240 -4.179 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.046 1.289 -4.032 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.212 -0.989 -2.856 1.00 0.00 C ATOM 0 H LEU A 45 -0.622 -2.184 -3.575 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.180 0.578 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.845 -1.842 -4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.858 -0.482 -5.881 1.00 0.00 H new ATOM 0 HG LEU A 45 3.005 -0.419 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.962 1.647 -3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.941 1.745 -5.016 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.191 1.561 -3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.107 -0.666 -2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.333 -0.777 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.270 -2.060 -3.048 1.00 0.00 H new ATOM 716 N ALA A 46 -1.860 -0.702 -5.998 1.00 0.00 N ATOM 717 CA ALA A 46 -2.735 -0.458 -7.132 1.00 0.00 C ATOM 718 C ALA A 46 -3.942 0.318 -6.676 1.00 0.00 C ATOM 719 O ALA A 46 -4.332 1.321 -7.272 1.00 0.00 O ATOM 720 CB ALA A 46 -3.199 -1.799 -7.705 1.00 0.00 C ATOM 0 H ALA A 46 -1.712 -1.691 -5.796 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.196 0.109 -7.892 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.856 -1.623 -8.557 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.333 -2.376 -8.028 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.739 -2.355 -6.939 1.00 0.00 H new ATOM 726 N GLU A 47 -4.488 -0.157 -5.575 1.00 0.00 N ATOM 727 CA GLU A 47 -5.619 0.453 -4.944 1.00 0.00 C ATOM 728 C GLU A 47 -5.225 1.829 -4.447 1.00 0.00 C ATOM 729 O GLU A 47 -6.032 2.754 -4.394 1.00 0.00 O ATOM 730 CB GLU A 47 -5.992 -0.424 -3.773 1.00 0.00 C ATOM 731 CG GLU A 47 -6.714 -1.694 -4.248 1.00 0.00 C ATOM 732 CD GLU A 47 -8.076 -1.337 -4.845 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.911 -0.836 -4.107 1.00 0.00 O ATOM 734 OE2 GLU A 47 -8.260 -1.552 -6.032 1.00 0.00 O ATOM 0 H GLU A 47 -4.147 -0.989 -5.094 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.456 0.556 -5.635 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.095 -0.697 -3.218 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.634 0.130 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.107 -2.209 -4.992 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.844 -2.381 -3.412 1.00 0.00 H new ATOM 741 N ALA A 48 -3.957 1.934 -4.086 1.00 0.00 N ATOM 742 CA ALA A 48 -3.410 3.179 -3.601 1.00 0.00 C ATOM 743 C ALA A 48 -3.304 4.162 -4.740 1.00 0.00 C ATOM 744 O ALA A 48 -3.719 5.311 -4.621 1.00 0.00 O ATOM 745 CB ALA A 48 -2.018 2.943 -3.035 1.00 0.00 C ATOM 0 H ALA A 48 -3.288 1.165 -4.122 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.065 3.574 -2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.609 3.885 -2.670 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.076 2.230 -2.213 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.370 2.545 -3.816 1.00 0.00 H new ATOM 751 N LYS A 49 -2.778 3.672 -5.861 1.00 0.00 N ATOM 752 CA LYS A 49 -2.643 4.486 -7.057 1.00 0.00 C ATOM 753 C LYS A 49 -4.032 4.902 -7.473 1.00 0.00 C ATOM 754 O LYS A 49 -4.256 6.003 -7.952 1.00 0.00 O ATOM 755 CB LYS A 49 -2.020 3.678 -8.204 1.00 0.00 C ATOM 756 CG LYS A 49 -0.621 3.125 -7.854 1.00 0.00 C ATOM 757 CD LYS A 49 0.131 4.057 -6.903 1.00 0.00 C ATOM 758 CE LYS A 49 1.558 3.539 -6.691 1.00 0.00 C ATOM 759 NZ LYS A 49 2.134 4.146 -5.456 1.00 0.00 N ATOM 0 H LYS A 49 -2.440 2.715 -5.961 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.001 5.342 -6.846 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.680 2.849 -8.459 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.945 4.310 -9.089 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.722 2.141 -7.396 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.042 2.993 -8.768 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.158 5.066 -7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.391 4.115 -5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.552 2.452 -6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.177 3.787 -7.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.840 3.500 -5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.588 5.051 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.375 4.311 -4.764 1.00 0.00 H new ATOM 773 N LYS A 50 -4.958 3.974 -7.256 1.00 0.00 N ATOM 774 CA LYS A 50 -6.358 4.186 -7.575 1.00 0.00 C ATOM 775 C LYS A 50 -6.914 5.310 -6.720 1.00 0.00 C ATOM 776 O LYS A 50 -7.628 6.185 -7.212 1.00 0.00 O ATOM 777 CB LYS A 50 -7.132 2.886 -7.326 1.00 0.00 C ATOM 778 CG LYS A 50 -8.556 2.981 -7.878 1.00 0.00 C ATOM 779 CD LYS A 50 -9.278 1.657 -7.596 1.00 0.00 C ATOM 780 CE LYS A 50 -9.741 1.615 -6.135 1.00 0.00 C ATOM 781 NZ LYS A 50 -10.620 0.429 -5.930 1.00 0.00 N ATOM 0 H LYS A 50 -4.756 3.058 -6.855 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.462 4.467 -8.623 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.611 2.052 -7.797 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.166 2.678 -6.257 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.089 3.810 -7.411 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.534 3.180 -8.950 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.135 1.551 -8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.611 0.819 -7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.879 1.562 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.280 2.529 -5.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -11.574 0.746 -5.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -10.673 -0.120 -6.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.228 -0.167 -5.173 1.00 0.00 H new ATOM 795 N LEU A 51 -6.559 5.284 -5.436 1.00 0.00 N ATOM 796 CA LEU A 51 -7.010 6.321 -4.513 1.00 0.00 C ATOM 797 C LEU A 51 -6.314 7.637 -4.823 1.00 0.00 C ATOM 798 O LEU A 51 -6.952 8.688 -4.875 1.00 0.00 O ATOM 799 CB LEU A 51 -6.757 5.910 -3.046 1.00 0.00 C ATOM 800 CG LEU A 51 -8.097 5.575 -2.359 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.006 6.815 -2.330 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.801 4.435 -3.117 1.00 0.00 C ATOM 0 H LEU A 51 -5.968 4.566 -5.017 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.084 6.449 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.093 5.046 -3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.257 6.719 -2.513 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.897 5.260 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.948 6.564 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.513 7.615 -1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.202 7.146 -3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.747 4.202 -2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.991 4.744 -4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.165 3.550 -3.116 1.00 0.00 H new ATOM 814 N ASN A 52 -5.003 7.566 -5.029 1.00 0.00 N ATOM 815 CA ASN A 52 -4.214 8.745 -5.334 1.00 0.00 C ATOM 816 C ASN A 52 -4.630 9.352 -6.673 1.00 0.00 C ATOM 817 O ASN A 52 -4.771 10.564 -6.786 1.00 0.00 O ATOM 818 CB ASN A 52 -2.735 8.353 -5.332 1.00 0.00 C ATOM 819 CG ASN A 52 -2.046 8.657 -6.659 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.908 7.777 -7.508 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.611 9.854 -6.883 1.00 0.00 N ATOM 0 H ASN A 52 -4.467 6.699 -4.989 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.386 9.510 -4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.223 8.885 -4.531 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.645 7.288 -5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.151 10.072 -7.767 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.728 10.580 -6.176 1.00 0.00 H new ATOM 828 N ASP A 53 -4.819 8.491 -7.674 1.00 0.00 N ATOM 829 CA ASP A 53 -5.220 8.935 -9.003 1.00 0.00 C ATOM 830 C ASP A 53 -6.549 9.658 -8.913 1.00 0.00 C ATOM 831 O ASP A 53 -6.753 10.708 -9.525 1.00 0.00 O ATOM 832 CB ASP A 53 -5.337 7.733 -9.950 1.00 0.00 C ATOM 833 CG ASP A 53 -5.711 8.203 -11.355 1.00 0.00 C ATOM 834 OD1 ASP A 53 -4.813 8.577 -12.093 1.00 0.00 O ATOM 835 OD2 ASP A 53 -6.889 8.188 -11.672 1.00 0.00 O ATOM 0 H ASP A 53 -4.700 7.482 -7.586 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.465 9.615 -9.397 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.392 7.191 -9.980 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.091 7.039 -9.578 1.00 0.00 H new ATOM 840 N ALA A 54 -7.429 9.086 -8.110 1.00 0.00 N ATOM 841 CA ALA A 54 -8.740 9.654 -7.872 1.00 0.00 C ATOM 842 C ALA A 54 -8.594 10.966 -7.108 1.00 0.00 C ATOM 843 O ALA A 54 -9.384 11.895 -7.286 1.00 0.00 O ATOM 844 CB ALA A 54 -9.585 8.672 -7.063 1.00 0.00 C ATOM 0 H ALA A 54 -7.253 8.216 -7.607 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.232 9.846 -8.825 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.571 9.101 -6.885 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.690 7.739 -7.618 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.098 8.474 -6.108 1.00 0.00 H new ATOM 850 N GLN A 55 -7.563 11.023 -6.259 1.00 0.00 N ATOM 851 CA GLN A 55 -7.284 12.210 -5.458 1.00 0.00 C ATOM 852 C GLN A 55 -6.327 13.150 -6.191 1.00 0.00 C ATOM 853 O GLN A 55 -5.933 14.191 -5.658 1.00 0.00 O ATOM 854 CB GLN A 55 -6.688 11.766 -4.123 1.00 0.00 C ATOM 855 CG GLN A 55 -7.801 11.213 -3.236 1.00 0.00 C ATOM 856 CD GLN A 55 -7.194 10.619 -1.982 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.320 11.188 -0.899 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.525 9.505 -2.072 1.00 0.00 N ATOM 0 H GLN A 55 -6.908 10.255 -6.111 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.210 12.759 -5.284 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.925 11.005 -4.287 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.199 12.607 -3.632 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.501 12.006 -2.974 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.367 10.453 -3.775 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.426 9.041 -2.975 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.100 9.097 -1.240 1.00 0.00 H new ATOM 867 N ALA A 56 -5.958 12.772 -7.416 1.00 0.00 N ATOM 868 CA ALA A 56 -5.043 13.575 -8.225 1.00 0.00 C ATOM 869 C ALA A 56 -5.776 14.731 -8.891 1.00 0.00 C ATOM 870 O ALA A 56 -7.009 14.756 -8.934 1.00 0.00 O ATOM 871 CB ALA A 56 -4.369 12.697 -9.286 1.00 0.00 C ATOM 0 H ALA A 56 -6.279 11.916 -7.868 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.280 13.989 -7.567 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.689 13.305 -9.883 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.808 11.901 -8.797 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.129 12.260 -9.934 1.00 0.00 H new