USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 475 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 36 SER OG : rot 180:sc= 0.00271 USER MOD Set 1.2: A 39 GLN : amide:sc= -0.925 X(o=-2.3,f=-2.4) USER MOD Set 1.3: A 89 MET CE :methyl -129:sc= -1.39 (180deg=-4.99!) USER MOD Single : A 14 GLN : amide:sc=-0.00151 X(o=-0.0015,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.0096) USER MOD Single : A 21 ASN : amide:sc= -0.495 K(o=-0.5,f=-1.5) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -78:sc= 0.587 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0329 USER MOD Single : A 46 SER OG : rot 110:sc= -0.523 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -80:sc= 0.797 USER MOD Single : A 56 GLN : amide:sc= 0.814 K(o=0.81,f=-0.71) USER MOD Single : A 64 GLN : amide:sc= 0.185 X(o=0.18,f=0) USER MOD Single : A 66 MET CE :methyl -105:sc= -9.21! (180deg=-13.3!) USER MOD Single : A 86 MET CE :methyl -154:sc= -0.0725 (180deg=-0.487) USER MOD Single : A 87 HIS : no HD1:sc= -0.0297 X(o=-0.03,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 -0.304 -8.699 4.758 1.00 0.00 N ATOM 150 CA TRP A 11 -1.151 -7.860 5.597 1.00 0.00 C ATOM 151 C TRP A 11 -2.419 -8.611 6.018 1.00 0.00 C ATOM 152 O TRP A 11 -2.855 -9.541 5.340 1.00 0.00 O ATOM 153 CB TRP A 11 -1.487 -6.537 4.868 1.00 0.00 C ATOM 154 CG TRP A 11 -2.864 -6.454 4.258 1.00 0.00 C ATOM 155 CD1 TRP A 11 -3.768 -5.447 4.440 1.00 0.00 C ATOM 156 CD2 TRP A 11 -3.501 -7.415 3.404 1.00 0.00 C ATOM 157 NE1 TRP A 11 -4.921 -5.715 3.745 1.00 0.00 N ATOM 158 CE2 TRP A 11 -4.783 -6.915 3.101 1.00 0.00 C ATOM 159 CE3 TRP A 11 -3.113 -8.641 2.854 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -5.676 -7.599 2.282 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -4.003 -9.321 2.045 1.00 0.00 C ATOM 162 CH2 TRP A 11 -5.271 -8.797 1.763 1.00 0.00 C ATOM 0 HA TRP A 11 -0.605 -7.612 6.507 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.374 -5.716 5.576 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.751 -6.382 4.079 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.600 -4.567 5.043 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.747 -5.117 3.714 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.134 -9.049 3.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.655 -7.198 2.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.716 -10.273 1.623 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.942 -9.350 1.123 1.00 0.00 H new ATOM 173 N ASP A 12 -2.987 -8.222 7.153 1.00 0.00 N ATOM 174 CA ASP A 12 -4.211 -8.844 7.641 1.00 0.00 C ATOM 175 C ASP A 12 -5.435 -8.090 7.123 1.00 0.00 C ATOM 176 O ASP A 12 -5.431 -6.861 7.051 1.00 0.00 O ATOM 177 CB ASP A 12 -4.226 -8.877 9.171 1.00 0.00 C ATOM 178 CG ASP A 12 -2.854 -9.143 9.761 1.00 0.00 C ATOM 179 OD1 ASP A 12 -2.082 -8.176 9.928 1.00 0.00 O ATOM 180 OD2 ASP A 12 -2.552 -10.318 10.058 1.00 0.00 O ATOM 0 H ASP A 12 -2.621 -7.481 7.751 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.244 -9.868 7.270 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.601 -7.926 9.548 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.918 -9.649 9.508 1.00 0.00 H new ATOM 185 N PRO A 13 -6.498 -8.819 6.740 1.00 0.00 N ATOM 186 CA PRO A 13 -7.722 -8.212 6.210 1.00 0.00 C ATOM 187 C PRO A 13 -8.607 -7.627 7.307 1.00 0.00 C ATOM 188 O PRO A 13 -9.251 -6.596 7.114 1.00 0.00 O ATOM 189 CB PRO A 13 -8.421 -9.386 5.530 1.00 0.00 C ATOM 190 CG PRO A 13 -7.987 -10.581 6.307 1.00 0.00 C ATOM 191 CD PRO A 13 -6.586 -10.291 6.782 1.00 0.00 C ATOM 0 HA PRO A 13 -7.510 -7.375 5.545 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.505 -9.270 5.553 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.131 -9.467 4.482 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.654 -10.760 7.150 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.010 -11.477 5.687 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.418 -10.673 7.789 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.841 -10.755 6.136 1.00 0.00 H new ATOM 199 N GLN A 14 -8.642 -8.297 8.455 1.00 0.00 N ATOM 200 CA GLN A 14 -9.459 -7.848 9.577 1.00 0.00 C ATOM 201 C GLN A 14 -8.731 -6.789 10.398 1.00 0.00 C ATOM 202 O GLN A 14 -9.330 -5.801 10.824 1.00 0.00 O ATOM 203 CB GLN A 14 -9.829 -9.034 10.470 1.00 0.00 C ATOM 204 CG GLN A 14 -11.047 -9.803 9.984 1.00 0.00 C ATOM 205 CD GLN A 14 -11.271 -11.088 10.755 1.00 0.00 C ATOM 206 OE1 GLN A 14 -12.286 -11.251 11.432 1.00 0.00 O ATOM 207 NE2 GLN A 14 -10.321 -12.011 10.655 1.00 0.00 N ATOM 0 H GLN A 14 -8.115 -9.152 8.632 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.369 -7.404 9.173 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -8.979 -9.714 10.528 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.017 -8.673 11.481 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -11.931 -9.171 10.074 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -10.927 -10.035 8.926 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -9.496 -11.834 10.082 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.417 -12.897 11.151 1.00 0.00 H new ATOM 216 N ASN A 15 -7.437 -6.999 10.616 1.00 0.00 N ATOM 217 CA ASN A 15 -6.632 -6.060 11.389 1.00 0.00 C ATOM 218 C ASN A 15 -6.063 -4.965 10.494 1.00 0.00 C ATOM 219 O ASN A 15 -5.822 -3.845 10.944 1.00 0.00 O ATOM 220 CB ASN A 15 -5.496 -6.796 12.101 1.00 0.00 C ATOM 221 CG ASN A 15 -6.001 -7.740 13.174 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.597 -7.312 14.163 1.00 0.00 O ATOM 223 ND2 ASN A 15 -5.767 -9.033 12.983 1.00 0.00 N ATOM 0 H ASN A 15 -6.924 -7.810 10.269 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.277 -5.595 12.134 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.917 -7.359 11.369 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.821 -6.068 12.550 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.085 -9.716 13.671 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.269 -9.343 12.149 1.00 0.00 H new ATOM 230 N GLY A 16 -5.853 -5.296 9.224 1.00 0.00 N ATOM 231 CA GLY A 16 -5.315 -4.329 8.287 1.00 0.00 C ATOM 232 C GLY A 16 -3.834 -4.528 8.035 1.00 0.00 C ATOM 233 O GLY A 16 -3.341 -5.656 8.051 1.00 0.00 O ATOM 0 H GLY A 16 -6.046 -6.216 8.828 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.854 -4.404 7.343 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.483 -3.323 8.671 1.00 0.00 H new ATOM 237 N PHE A 17 -3.122 -3.431 7.803 1.00 0.00 N ATOM 238 CA PHE A 17 -1.689 -3.492 7.548 1.00 0.00 C ATOM 239 C PHE A 17 -0.907 -3.588 8.853 1.00 0.00 C ATOM 240 O PHE A 17 -1.194 -2.876 9.816 1.00 0.00 O ATOM 241 CB PHE A 17 -1.235 -2.263 6.758 1.00 0.00 C ATOM 242 CG PHE A 17 -0.530 -2.600 5.476 1.00 0.00 C ATOM 243 CD1 PHE A 17 0.519 -3.507 5.464 1.00 0.00 C ATOM 244 CD2 PHE A 17 -0.917 -2.013 4.283 1.00 0.00 C ATOM 245 CE1 PHE A 17 1.169 -3.819 4.285 1.00 0.00 C ATOM 246 CE2 PHE A 17 -0.271 -2.321 3.101 1.00 0.00 C ATOM 247 CZ PHE A 17 0.773 -3.225 3.102 1.00 0.00 C ATOM 0 H PHE A 17 -3.514 -2.490 7.786 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.490 -4.387 6.959 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.104 -1.644 6.533 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.571 -1.665 7.382 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.831 -3.975 6.386 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.733 -1.306 4.276 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.985 -4.526 4.288 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.582 -1.855 2.178 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.279 -3.467 2.179 1.00 0.00 H new ATOM 257 N ASP A 18 0.082 -4.474 8.876 1.00 0.00 N ATOM 258 CA ASP A 18 0.908 -4.666 10.060 1.00 0.00 C ATOM 259 C ASP A 18 1.883 -3.508 10.237 1.00 0.00 C ATOM 260 O ASP A 18 3.099 -3.693 10.184 1.00 0.00 O ATOM 261 CB ASP A 18 1.680 -5.981 9.958 1.00 0.00 C ATOM 262 CG ASP A 18 1.837 -6.666 11.301 1.00 0.00 C ATOM 263 OD1 ASP A 18 2.225 -5.984 12.273 1.00 0.00 O ATOM 264 OD2 ASP A 18 1.571 -7.883 11.382 1.00 0.00 O ATOM 0 H ASP A 18 0.331 -5.071 8.087 1.00 0.00 H new ATOM 0 HA ASP A 18 0.251 -4.701 10.929 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.163 -6.650 9.270 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.666 -5.788 9.534 1.00 0.00 H new ATOM 269 N VAL A 19 1.342 -2.312 10.441 1.00 0.00 N ATOM 270 CA VAL A 19 2.167 -1.126 10.634 1.00 0.00 C ATOM 271 C VAL A 19 3.181 -1.348 11.751 1.00 0.00 C ATOM 272 O VAL A 19 4.230 -0.705 11.789 1.00 0.00 O ATOM 273 CB VAL A 19 1.313 0.114 10.953 1.00 0.00 C ATOM 274 CG1 VAL A 19 0.731 0.694 9.673 1.00 0.00 C ATOM 275 CG2 VAL A 19 0.211 -0.232 11.942 1.00 0.00 C ATOM 0 H VAL A 19 0.337 -2.139 10.477 1.00 0.00 H new ATOM 0 HA VAL A 19 2.696 -0.948 9.698 1.00 0.00 H new ATOM 0 HB VAL A 19 1.952 0.868 11.414 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.129 1.571 9.912 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.541 0.982 9.003 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.105 -0.054 9.186 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.381 0.659 12.154 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.432 -1.002 11.516 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.655 -0.601 12.867 1.00 0.00 H new ATOM 285 N ASN A 20 2.873 -2.284 12.643 1.00 0.00 N ATOM 286 CA ASN A 20 3.767 -2.615 13.742 1.00 0.00 C ATOM 287 C ASN A 20 4.958 -3.433 13.248 1.00 0.00 C ATOM 288 O ASN A 20 5.998 -3.490 13.905 1.00 0.00 O ATOM 289 CB ASN A 20 3.010 -3.395 14.818 1.00 0.00 C ATOM 290 CG ASN A 20 1.685 -2.751 15.172 1.00 0.00 C ATOM 291 OD1 ASN A 20 0.656 -3.423 15.251 1.00 0.00 O ATOM 292 ND2 ASN A 20 1.704 -1.442 15.390 1.00 0.00 N ATOM 0 H ASN A 20 2.009 -2.826 12.624 1.00 0.00 H new ATOM 0 HA ASN A 20 4.142 -1.685 14.169 1.00 0.00 H new ATOM 0 HB2 ASN A 20 2.835 -4.413 14.470 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.627 -3.466 15.714 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.843 -0.953 15.634 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.580 -0.925 15.313 1.00 0.00 H new ATOM 299 N ASN A 21 4.803 -4.065 12.084 1.00 0.00 N ATOM 300 CA ASN A 21 5.867 -4.881 11.509 1.00 0.00 C ATOM 301 C ASN A 21 6.149 -4.493 10.058 1.00 0.00 C ATOM 302 O ASN A 21 6.760 -5.259 9.313 1.00 0.00 O ATOM 303 CB ASN A 21 5.496 -6.363 11.584 1.00 0.00 C ATOM 304 CG ASN A 21 5.180 -6.810 12.997 1.00 0.00 C ATOM 305 OD1 ASN A 21 5.589 -6.173 13.968 1.00 0.00 O ATOM 306 ND2 ASN A 21 4.448 -7.911 13.119 1.00 0.00 N ATOM 0 H ASN A 21 3.952 -4.026 11.524 1.00 0.00 H new ATOM 0 HA ASN A 21 6.771 -4.702 12.091 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.633 -6.551 10.945 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.319 -6.961 11.192 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.203 -8.261 14.045 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.130 -8.407 12.286 1.00 0.00 H new ATOM 313 N LEU A 22 5.710 -3.301 9.662 1.00 0.00 N ATOM 314 CA LEU A 22 5.936 -2.821 8.302 1.00 0.00 C ATOM 315 C LEU A 22 7.408 -2.500 8.070 1.00 0.00 C ATOM 316 O LEU A 22 8.167 -2.295 9.017 1.00 0.00 O ATOM 317 CB LEU A 22 5.084 -1.583 8.016 1.00 0.00 C ATOM 318 CG LEU A 22 3.632 -1.869 7.632 1.00 0.00 C ATOM 319 CD1 LEU A 22 2.902 -0.572 7.321 1.00 0.00 C ATOM 320 CD2 LEU A 22 3.573 -2.811 6.441 1.00 0.00 C ATOM 0 H LEU A 22 5.198 -2.653 10.260 1.00 0.00 H new ATOM 0 HA LEU A 22 5.643 -3.618 7.619 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.091 -0.945 8.899 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.552 -1.017 7.210 1.00 0.00 H new ATOM 0 HG LEU A 22 3.139 -2.350 8.476 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.870 -0.792 7.049 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.917 0.073 8.199 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.396 -0.067 6.491 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.532 -3.004 6.181 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.081 -2.355 5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.064 -3.750 6.696 1.00 0.00 H new ATOM 332 N ASP A 23 7.805 -2.470 6.802 1.00 0.00 N ATOM 333 CA ASP A 23 9.186 -2.178 6.438 1.00 0.00 C ATOM 334 C ASP A 23 9.425 -0.671 6.369 1.00 0.00 C ATOM 335 O ASP A 23 8.569 0.078 5.898 1.00 0.00 O ATOM 336 CB ASP A 23 9.523 -2.821 5.092 1.00 0.00 C ATOM 337 CG ASP A 23 11.014 -3.009 4.897 1.00 0.00 C ATOM 338 OD1 ASP A 23 11.545 -4.047 5.346 1.00 0.00 O ATOM 339 OD2 ASP A 23 11.652 -2.119 4.296 1.00 0.00 O ATOM 0 H ASP A 23 7.188 -2.645 6.008 1.00 0.00 H new ATOM 0 HA ASP A 23 9.836 -2.595 7.208 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.025 -3.788 5.020 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.130 -2.200 4.287 1.00 0.00 H new ATOM 344 N PRO A 24 10.596 -0.204 6.837 1.00 0.00 N ATOM 345 CA PRO A 24 10.937 1.222 6.830 1.00 0.00 C ATOM 346 C PRO A 24 10.877 1.832 5.433 1.00 0.00 C ATOM 347 O PRO A 24 10.819 3.053 5.282 1.00 0.00 O ATOM 348 CB PRO A 24 12.372 1.258 7.363 1.00 0.00 C ATOM 349 CG PRO A 24 12.541 -0.017 8.113 1.00 0.00 C ATOM 350 CD PRO A 24 11.672 -1.026 7.420 1.00 0.00 C ATOM 0 HA PRO A 24 10.233 1.803 7.426 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.093 1.335 6.549 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.530 2.120 8.011 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.584 -0.335 8.112 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.245 0.102 9.155 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.222 -1.571 6.653 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.280 -1.766 8.118 1.00 0.00 H new ATOM 358 N ASP A 25 10.899 0.979 4.414 1.00 0.00 N ATOM 359 CA ASP A 25 10.857 1.442 3.032 1.00 0.00 C ATOM 360 C ASP A 25 9.427 1.744 2.596 1.00 0.00 C ATOM 361 O ASP A 25 9.118 2.861 2.178 1.00 0.00 O ATOM 362 CB ASP A 25 11.475 0.394 2.104 1.00 0.00 C ATOM 363 CG ASP A 25 12.881 0.008 2.521 1.00 0.00 C ATOM 364 OD1 ASP A 25 13.095 -0.243 3.726 1.00 0.00 O ATOM 365 OD2 ASP A 25 13.767 -0.045 1.643 1.00 0.00 O ATOM 0 H ASP A 25 10.946 -0.035 4.519 1.00 0.00 H new ATOM 0 HA ASP A 25 11.435 2.364 2.968 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.845 -0.495 2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.495 0.781 1.085 1.00 0.00 H new ATOM 370 N LEU A 26 8.560 0.741 2.684 1.00 0.00 N ATOM 371 CA LEU A 26 7.166 0.905 2.286 1.00 0.00 C ATOM 372 C LEU A 26 6.426 1.816 3.257 1.00 0.00 C ATOM 373 O LEU A 26 5.639 2.668 2.844 1.00 0.00 O ATOM 374 CB LEU A 26 6.465 -0.454 2.200 1.00 0.00 C ATOM 375 CG LEU A 26 6.361 -1.222 3.517 1.00 0.00 C ATOM 376 CD1 LEU A 26 5.061 -0.882 4.233 1.00 0.00 C ATOM 377 CD2 LEU A 26 6.457 -2.718 3.261 1.00 0.00 C ATOM 0 H LEU A 26 8.796 -0.191 3.026 1.00 0.00 H new ATOM 0 HA LEU A 26 7.152 1.369 1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.460 -0.301 1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.998 -1.074 1.479 1.00 0.00 H new ATOM 0 HG LEU A 26 7.190 -0.926 4.160 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.005 -1.438 5.169 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.031 0.187 4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.216 -1.151 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.382 -3.255 4.207 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.645 -3.027 2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.413 -2.946 2.790 1.00 0.00 H new ATOM 389 N ARG A 27 6.686 1.640 4.549 1.00 0.00 N ATOM 390 CA ARG A 27 6.050 2.465 5.568 1.00 0.00 C ATOM 391 C ARG A 27 6.307 3.942 5.289 1.00 0.00 C ATOM 392 O ARG A 27 5.444 4.789 5.520 1.00 0.00 O ATOM 393 CB ARG A 27 6.564 2.088 6.961 1.00 0.00 C ATOM 394 CG ARG A 27 7.976 2.576 7.249 1.00 0.00 C ATOM 395 CD ARG A 27 7.977 4.005 7.768 1.00 0.00 C ATOM 396 NE ARG A 27 9.021 4.223 8.766 1.00 0.00 N ATOM 397 CZ ARG A 27 8.997 5.211 9.655 1.00 0.00 C ATOM 398 NH1 ARG A 27 7.986 6.069 9.669 1.00 0.00 N ATOM 399 NH2 ARG A 27 9.984 5.341 10.530 1.00 0.00 N ATOM 0 H ARG A 27 7.329 0.937 4.913 1.00 0.00 H new ATOM 0 HA ARG A 27 4.975 2.286 5.537 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.888 2.499 7.711 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.536 1.004 7.067 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.446 1.921 7.983 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.575 2.518 6.340 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.122 4.693 6.935 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.005 4.233 8.205 1.00 0.00 H new ATOM 0 HE ARG A 27 9.813 3.581 8.782 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.225 5.971 8.997 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.969 6.826 10.352 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.763 4.683 10.522 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.965 6.099 11.212 1.00 0.00 H new ATOM 413 N SER A 28 7.500 4.240 4.780 1.00 0.00 N ATOM 414 CA SER A 28 7.872 5.610 4.449 1.00 0.00 C ATOM 415 C SER A 28 6.962 6.168 3.360 1.00 0.00 C ATOM 416 O SER A 28 6.571 7.335 3.400 1.00 0.00 O ATOM 417 CB SER A 28 9.330 5.667 3.989 1.00 0.00 C ATOM 418 OG SER A 28 10.165 6.199 5.002 1.00 0.00 O ATOM 0 H SER A 28 8.225 3.549 4.588 1.00 0.00 H new ATOM 0 HA SER A 28 7.757 6.220 5.345 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.670 4.666 3.722 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.407 6.280 3.091 1.00 0.00 H new ATOM 0 HG SER A 28 11.091 6.223 4.683 1.00 0.00 H new ATOM 424 N LEU A 29 6.627 5.324 2.389 1.00 0.00 N ATOM 425 CA LEU A 29 5.757 5.729 1.291 1.00 0.00 C ATOM 426 C LEU A 29 4.426 6.249 1.825 1.00 0.00 C ATOM 427 O LEU A 29 3.986 7.342 1.466 1.00 0.00 O ATOM 428 CB LEU A 29 5.518 4.550 0.343 1.00 0.00 C ATOM 429 CG LEU A 29 4.400 4.754 -0.681 1.00 0.00 C ATOM 430 CD1 LEU A 29 4.786 5.825 -1.689 1.00 0.00 C ATOM 431 CD2 LEU A 29 4.081 3.444 -1.386 1.00 0.00 C ATOM 0 H LEU A 29 6.945 4.356 2.340 1.00 0.00 H new ATOM 0 HA LEU A 29 6.248 6.532 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.445 4.341 -0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.287 3.667 0.938 1.00 0.00 H new ATOM 0 HG LEU A 29 3.506 5.088 -0.154 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.978 5.955 -2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.964 6.766 -1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.693 5.522 -2.212 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.284 3.606 -2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.971 3.081 -1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.759 2.705 -0.652 1.00 0.00 H new ATOM 443 N PHE A 30 3.794 5.463 2.689 1.00 0.00 N ATOM 444 CA PHE A 30 2.522 5.852 3.284 1.00 0.00 C ATOM 445 C PHE A 30 2.632 7.227 3.932 1.00 0.00 C ATOM 446 O PHE A 30 1.747 8.069 3.782 1.00 0.00 O ATOM 447 CB PHE A 30 2.084 4.817 4.322 1.00 0.00 C ATOM 448 CG PHE A 30 1.962 3.426 3.769 1.00 0.00 C ATOM 449 CD1 PHE A 30 1.408 3.211 2.517 1.00 0.00 C ATOM 450 CD2 PHE A 30 2.403 2.335 4.500 1.00 0.00 C ATOM 451 CE1 PHE A 30 1.295 1.932 2.006 1.00 0.00 C ATOM 452 CE2 PHE A 30 2.292 1.054 3.994 1.00 0.00 C ATOM 453 CZ PHE A 30 1.738 0.852 2.745 1.00 0.00 C ATOM 0 H PHE A 30 4.142 4.553 2.993 1.00 0.00 H new ATOM 0 HA PHE A 30 1.773 5.899 2.493 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.802 4.811 5.142 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.124 5.118 4.741 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.061 4.052 1.935 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.839 2.487 5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.861 1.777 1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.638 0.212 4.575 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.651 -0.148 2.347 1.00 0.00 H new ATOM 463 N SER A 31 3.730 7.447 4.648 1.00 0.00 N ATOM 464 CA SER A 31 3.969 8.723 5.311 1.00 0.00 C ATOM 465 C SER A 31 4.058 9.856 4.294 1.00 0.00 C ATOM 466 O SER A 31 3.378 10.874 4.422 1.00 0.00 O ATOM 467 CB SER A 31 5.256 8.658 6.135 1.00 0.00 C ATOM 468 OG SER A 31 5.119 7.766 7.227 1.00 0.00 O ATOM 0 H SER A 31 4.469 6.757 4.784 1.00 0.00 H new ATOM 0 HA SER A 31 3.129 8.923 5.976 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.082 8.336 5.500 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.506 9.653 6.503 1.00 0.00 H new ATOM 0 HG SER A 31 5.956 7.742 7.736 1.00 0.00 H new ATOM 474 N ARG A 32 4.901 9.670 3.282 1.00 0.00 N ATOM 475 CA ARG A 32 5.077 10.674 2.239 1.00 0.00 C ATOM 476 C ARG A 32 3.760 10.944 1.519 1.00 0.00 C ATOM 477 O ARG A 32 3.500 12.064 1.079 1.00 0.00 O ATOM 478 CB ARG A 32 6.135 10.216 1.234 1.00 0.00 C ATOM 479 CG ARG A 32 7.560 10.348 1.746 1.00 0.00 C ATOM 480 CD ARG A 32 8.417 9.168 1.318 1.00 0.00 C ATOM 481 NE ARG A 32 9.573 8.984 2.190 1.00 0.00 N ATOM 482 CZ ARG A 32 10.637 8.259 1.859 1.00 0.00 C ATOM 483 NH1 ARG A 32 10.689 7.654 0.680 1.00 0.00 N ATOM 484 NH2 ARG A 32 11.649 8.137 2.707 1.00 0.00 N ATOM 0 H ARG A 32 5.472 8.833 3.163 1.00 0.00 H new ATOM 0 HA ARG A 32 5.410 11.598 2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.947 9.175 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.031 10.799 0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.998 11.273 1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.552 10.418 2.834 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.812 8.261 1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.757 9.320 0.294 1.00 0.00 H new ATOM 0 HE ARG A 32 9.564 9.437 3.104 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.912 7.745 0.026 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.506 7.098 0.428 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.612 8.600 3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.464 7.580 2.451 1.00 0.00 H new ATOM 498 N ALA A 33 2.932 9.911 1.405 1.00 0.00 N ATOM 499 CA ALA A 33 1.640 10.037 0.740 1.00 0.00 C ATOM 500 C ALA A 33 0.586 10.622 1.679 1.00 0.00 C ATOM 501 O ALA A 33 -0.451 11.111 1.232 1.00 0.00 O ATOM 502 CB ALA A 33 1.185 8.687 0.209 1.00 0.00 C ATOM 0 H ALA A 33 3.132 8.978 1.764 1.00 0.00 H new ATOM 0 HA ALA A 33 1.760 10.724 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.219 8.797 -0.285 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.917 8.312 -0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.092 7.983 1.036 1.00 0.00 H new ATOM 508 N GLY A 34 0.856 10.569 2.981 1.00 0.00 N ATOM 509 CA GLY A 34 -0.083 11.097 3.954 1.00 0.00 C ATOM 510 C GLY A 34 -0.956 10.022 4.578 1.00 0.00 C ATOM 511 O GLY A 34 -1.903 10.331 5.301 1.00 0.00 O ATOM 0 H GLY A 34 1.707 10.170 3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.468 11.612 4.741 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.719 11.839 3.472 1.00 0.00 H new ATOM 515 N ILE A 35 -0.642 8.758 4.302 1.00 0.00 N ATOM 516 CA ILE A 35 -1.408 7.646 4.851 1.00 0.00 C ATOM 517 C ILE A 35 -0.894 7.262 6.235 1.00 0.00 C ATOM 518 O ILE A 35 0.201 6.717 6.372 1.00 0.00 O ATOM 519 CB ILE A 35 -1.350 6.413 3.930 1.00 0.00 C ATOM 520 CG1 ILE A 35 -1.850 6.774 2.529 1.00 0.00 C ATOM 521 CG2 ILE A 35 -2.173 5.274 4.514 1.00 0.00 C ATOM 522 CD1 ILE A 35 -1.644 5.674 1.510 1.00 0.00 C ATOM 0 H ILE A 35 0.136 8.481 3.703 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.443 7.979 4.929 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.314 6.083 3.854 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.912 7.014 2.582 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.336 7.673 2.189 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.121 4.411 3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.777 5.004 5.493 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.211 5.591 4.617 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.022 6.000 0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.581 5.449 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.181 4.780 1.826 1.00 0.00 H new ATOM 534 N SER A 36 -1.691 7.553 7.258 1.00 0.00 N ATOM 535 CA SER A 36 -1.313 7.244 8.632 1.00 0.00 C ATOM 536 C SER A 36 -1.711 5.820 9.002 1.00 0.00 C ATOM 537 O SER A 36 -2.471 5.171 8.284 1.00 0.00 O ATOM 538 CB SER A 36 -1.967 8.235 9.597 1.00 0.00 C ATOM 539 OG SER A 36 -3.368 8.297 9.393 1.00 0.00 O ATOM 0 H SER A 36 -2.602 8.002 7.162 1.00 0.00 H new ATOM 0 HA SER A 36 -0.229 7.329 8.711 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.759 7.938 10.625 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.532 9.225 9.457 1.00 0.00 H new ATOM 0 HG SER A 36 -3.762 8.936 10.023 1.00 0.00 H new ATOM 545 N GLU A 37 -1.190 5.339 10.126 1.00 0.00 N ATOM 546 CA GLU A 37 -1.487 3.989 10.590 1.00 0.00 C ATOM 547 C GLU A 37 -2.992 3.756 10.669 1.00 0.00 C ATOM 548 O GLU A 37 -3.473 2.654 10.407 1.00 0.00 O ATOM 549 CB GLU A 37 -0.850 3.747 11.960 1.00 0.00 C ATOM 550 CG GLU A 37 0.567 3.201 11.882 1.00 0.00 C ATOM 551 CD GLU A 37 1.606 4.207 12.338 1.00 0.00 C ATOM 552 OE1 GLU A 37 1.287 5.032 13.220 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.739 4.170 11.813 1.00 0.00 O ATOM 0 H GLU A 37 -0.560 5.864 10.732 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.067 3.286 9.871 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.840 4.683 12.518 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.470 3.048 12.522 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.641 2.304 12.497 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.781 2.903 10.856 1.00 0.00 H new ATOM 560 N ALA A 38 -3.732 4.802 11.023 1.00 0.00 N ATOM 561 CA ALA A 38 -5.181 4.705 11.133 1.00 0.00 C ATOM 562 C ALA A 38 -5.786 4.146 9.851 1.00 0.00 C ATOM 563 O ALA A 38 -6.677 3.296 9.891 1.00 0.00 O ATOM 564 CB ALA A 38 -5.778 6.067 11.451 1.00 0.00 C ATOM 0 H ALA A 38 -3.352 5.724 11.238 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.417 4.020 11.947 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.862 5.980 11.530 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.373 6.430 12.396 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.528 6.769 10.655 1.00 0.00 H new ATOM 570 N GLN A 39 -5.287 4.619 8.714 1.00 0.00 N ATOM 571 CA GLN A 39 -5.768 4.156 7.419 1.00 0.00 C ATOM 572 C GLN A 39 -5.178 2.791 7.086 1.00 0.00 C ATOM 573 O GLN A 39 -5.842 1.944 6.490 1.00 0.00 O ATOM 574 CB GLN A 39 -5.406 5.165 6.327 1.00 0.00 C ATOM 575 CG GLN A 39 -5.943 6.562 6.590 1.00 0.00 C ATOM 576 CD GLN A 39 -5.409 7.589 5.610 1.00 0.00 C ATOM 577 OE1 GLN A 39 -4.615 8.456 5.973 1.00 0.00 O ATOM 578 NE2 GLN A 39 -5.848 7.497 4.360 1.00 0.00 N ATOM 0 H GLN A 39 -4.550 5.322 8.664 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.853 4.063 7.468 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.321 5.213 6.233 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.793 4.809 5.372 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.031 6.545 6.535 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.680 6.863 7.604 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.506 6.761 4.104 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.527 8.162 3.656 1.00 0.00 H new ATOM 587 N LEU A 40 -3.934 2.576 7.498 1.00 0.00 N ATOM 588 CA LEU A 40 -3.260 1.307 7.254 1.00 0.00 C ATOM 589 C LEU A 40 -3.874 0.193 8.099 1.00 0.00 C ATOM 590 O LEU A 40 -3.745 -0.985 7.774 1.00 0.00 O ATOM 591 CB LEU A 40 -1.766 1.433 7.559 1.00 0.00 C ATOM 592 CG LEU A 40 -1.029 2.500 6.746 1.00 0.00 C ATOM 593 CD1 LEU A 40 0.297 2.848 7.405 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.811 2.026 5.317 1.00 0.00 C ATOM 0 H LEU A 40 -3.373 3.263 8.002 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.388 1.051 6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.644 1.656 8.619 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.291 0.468 7.380 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.644 3.399 6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.808 3.608 6.814 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.115 3.231 8.409 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.919 1.955 7.464 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.286 2.797 4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.216 1.113 5.323 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.775 1.828 4.848 1.00 0.00 H new ATOM 606 N THR A 41 -4.563 0.573 9.172 1.00 0.00 N ATOM 607 CA THR A 41 -5.204 -0.399 10.050 1.00 0.00 C ATOM 608 C THR A 41 -6.667 -0.620 9.664 1.00 0.00 C ATOM 609 O THR A 41 -7.314 -1.541 10.164 1.00 0.00 O ATOM 610 CB THR A 41 -5.114 0.063 11.505 1.00 0.00 C ATOM 611 OG1 THR A 41 -5.706 1.341 11.662 1.00 0.00 O ATOM 612 CG2 THR A 41 -3.693 0.147 12.017 1.00 0.00 C ATOM 0 H THR A 41 -4.691 1.545 9.453 1.00 0.00 H new ATOM 0 HA THR A 41 -4.677 -1.347 9.939 1.00 0.00 H new ATOM 0 HB THR A 41 -5.647 -0.692 12.083 1.00 0.00 H new ATOM 0 HG1 THR A 41 -5.089 2.029 11.336 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.699 0.481 13.055 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.225 -0.835 11.954 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.129 0.857 11.411 1.00 0.00 H new ATOM 620 N ASP A 42 -7.182 0.212 8.759 1.00 0.00 N ATOM 621 CA ASP A 42 -8.564 0.089 8.310 1.00 0.00 C ATOM 622 C ASP A 42 -8.691 -0.997 7.247 1.00 0.00 C ATOM 623 O ASP A 42 -8.037 -0.939 6.208 1.00 0.00 O ATOM 624 CB ASP A 42 -9.062 1.424 7.751 1.00 0.00 C ATOM 625 CG ASP A 42 -10.572 1.546 7.804 1.00 0.00 C ATOM 626 OD1 ASP A 42 -11.224 0.621 8.333 1.00 0.00 O ATOM 627 OD2 ASP A 42 -11.103 2.565 7.315 1.00 0.00 O ATOM 0 H ASP A 42 -6.663 0.975 8.325 1.00 0.00 H new ATOM 0 HA ASP A 42 -9.177 -0.189 9.168 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -8.614 2.241 8.317 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -8.728 1.530 6.719 1.00 0.00 H new ATOM 632 N ALA A 43 -9.528 -1.993 7.519 1.00 0.00 N ATOM 633 CA ALA A 43 -9.730 -3.099 6.589 1.00 0.00 C ATOM 634 C ALA A 43 -10.036 -2.595 5.181 1.00 0.00 C ATOM 635 O ALA A 43 -9.641 -3.213 4.192 1.00 0.00 O ATOM 636 CB ALA A 43 -10.847 -4.003 7.081 1.00 0.00 C ATOM 0 H ALA A 43 -10.078 -2.057 8.376 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.804 -3.672 6.544 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.987 -4.824 6.378 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -10.586 -4.405 8.060 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.771 -3.430 7.159 1.00 0.00 H new ATOM 642 N GLU A 44 -10.747 -1.475 5.097 1.00 0.00 N ATOM 643 CA GLU A 44 -11.121 -0.901 3.815 1.00 0.00 C ATOM 644 C GLU A 44 -9.923 -0.277 3.109 1.00 0.00 C ATOM 645 O GLU A 44 -9.567 -0.674 2.000 1.00 0.00 O ATOM 646 CB GLU A 44 -12.204 0.150 4.021 1.00 0.00 C ATOM 647 CG GLU A 44 -12.735 0.748 2.730 1.00 0.00 C ATOM 648 CD GLU A 44 -12.776 -0.235 1.571 1.00 0.00 C ATOM 649 OE1 GLU A 44 -13.229 -1.380 1.779 1.00 0.00 O ATOM 650 OE2 GLU A 44 -12.354 0.142 0.457 1.00 0.00 O ATOM 0 H GLU A 44 -11.075 -0.948 5.906 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.500 -1.704 3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -13.032 -0.299 4.570 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.806 0.951 4.644 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.740 1.132 2.905 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.113 1.598 2.451 1.00 0.00 H new ATOM 657 N THR A 45 -9.309 0.707 3.756 1.00 0.00 N ATOM 658 CA THR A 45 -8.158 1.396 3.185 1.00 0.00 C ATOM 659 C THR A 45 -6.952 0.469 3.098 1.00 0.00 C ATOM 660 O THR A 45 -6.189 0.518 2.137 1.00 0.00 O ATOM 661 CB THR A 45 -7.809 2.625 4.025 1.00 0.00 C ATOM 662 OG1 THR A 45 -8.925 3.040 4.793 1.00 0.00 O ATOM 663 CG2 THR A 45 -7.353 3.806 3.199 1.00 0.00 C ATOM 0 H THR A 45 -9.589 1.046 4.676 1.00 0.00 H new ATOM 0 HA THR A 45 -8.421 1.713 2.176 1.00 0.00 H new ATOM 0 HB THR A 45 -6.984 2.313 4.665 1.00 0.00 H new ATOM 0 HG1 THR A 45 -8.682 3.826 5.325 1.00 0.00 H new ATOM 0 HG21 THR A 45 -7.122 4.643 3.858 1.00 0.00 H new ATOM 0 HG22 THR A 45 -6.462 3.532 2.634 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.146 4.095 2.509 1.00 0.00 H new ATOM 671 N SER A 46 -6.780 -0.379 4.104 1.00 0.00 N ATOM 672 CA SER A 46 -5.660 -1.309 4.118 1.00 0.00 C ATOM 673 C SER A 46 -5.680 -2.175 2.866 1.00 0.00 C ATOM 674 O SER A 46 -4.638 -2.447 2.271 1.00 0.00 O ATOM 675 CB SER A 46 -5.711 -2.193 5.366 1.00 0.00 C ATOM 676 OG SER A 46 -6.819 -3.072 5.325 1.00 0.00 O ATOM 0 H SER A 46 -7.396 -0.442 4.914 1.00 0.00 H new ATOM 0 HA SER A 46 -4.735 -0.733 4.137 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.789 -2.769 5.445 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.773 -1.567 6.256 1.00 0.00 H new ATOM 0 HG SER A 46 -6.503 -3.990 5.192 1.00 0.00 H new ATOM 682 N LYS A 47 -6.878 -2.583 2.462 1.00 0.00 N ATOM 683 CA LYS A 47 -7.053 -3.409 1.274 1.00 0.00 C ATOM 684 C LYS A 47 -6.559 -2.691 0.020 1.00 0.00 C ATOM 685 O LYS A 47 -5.725 -3.215 -0.719 1.00 0.00 O ATOM 686 CB LYS A 47 -8.529 -3.784 1.112 1.00 0.00 C ATOM 687 CG LYS A 47 -8.834 -4.540 -0.172 1.00 0.00 C ATOM 688 CD LYS A 47 -8.492 -6.015 -0.048 1.00 0.00 C ATOM 689 CE LYS A 47 -9.721 -6.891 -0.234 1.00 0.00 C ATOM 690 NZ LYS A 47 -10.549 -6.958 1.002 1.00 0.00 N ATOM 0 H LYS A 47 -7.747 -2.353 2.944 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.459 -4.314 1.402 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.835 -4.393 1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.130 -2.875 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.890 -4.430 -0.417 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -8.269 -4.103 -0.995 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.740 -6.279 -0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -8.053 -6.206 0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -10.324 -6.501 -1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.410 -7.897 -0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.377 -7.565 0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.982 -7.354 1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.867 -6.002 1.259 1.00 0.00 H new ATOM 704 N LEU A 48 -7.094 -1.499 -0.229 1.00 0.00 N ATOM 705 CA LEU A 48 -6.720 -0.728 -1.410 1.00 0.00 C ATOM 706 C LEU A 48 -5.255 -0.302 -1.354 1.00 0.00 C ATOM 707 O LEU A 48 -4.595 -0.185 -2.387 1.00 0.00 O ATOM 708 CB LEU A 48 -7.623 0.504 -1.558 1.00 0.00 C ATOM 709 CG LEU A 48 -7.254 1.699 -0.675 1.00 0.00 C ATOM 710 CD1 LEU A 48 -6.240 2.588 -1.375 1.00 0.00 C ATOM 711 CD2 LEU A 48 -8.496 2.494 -0.304 1.00 0.00 C ATOM 0 H LEU A 48 -7.786 -1.047 0.369 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.853 -1.371 -2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.604 0.824 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.648 0.211 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.803 1.321 0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.990 3.432 -0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.338 2.014 -1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.663 2.957 -2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.213 3.339 0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.978 2.861 -1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.189 1.853 0.241 1.00 0.00 H new ATOM 723 N ILE A 49 -4.751 -0.065 -0.146 1.00 0.00 N ATOM 724 CA ILE A 49 -3.366 0.359 0.027 1.00 0.00 C ATOM 725 C ILE A 49 -2.395 -0.750 -0.381 1.00 0.00 C ATOM 726 O ILE A 49 -1.627 -0.588 -1.327 1.00 0.00 O ATOM 727 CB ILE A 49 -3.085 0.804 1.483 1.00 0.00 C ATOM 728 CG1 ILE A 49 -3.877 2.073 1.804 1.00 0.00 C ATOM 729 CG2 ILE A 49 -1.596 1.049 1.711 1.00 0.00 C ATOM 730 CD1 ILE A 49 -4.099 2.292 3.284 1.00 0.00 C ATOM 0 H ILE A 49 -5.278 -0.159 0.722 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.209 1.217 -0.627 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.401 0.000 2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.349 2.934 1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.844 2.024 1.304 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.432 1.360 2.743 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.042 0.131 1.517 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.249 1.832 1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.667 3.210 3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -4.654 1.450 3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.136 2.374 3.788 1.00 0.00 H new ATOM 742 N TYR A 50 -2.420 -1.873 0.333 1.00 0.00 N ATOM 743 CA TYR A 50 -1.515 -2.974 0.021 1.00 0.00 C ATOM 744 C TYR A 50 -1.641 -3.354 -1.456 1.00 0.00 C ATOM 745 O TYR A 50 -0.651 -3.666 -2.116 1.00 0.00 O ATOM 746 CB TYR A 50 -1.772 -4.184 0.941 1.00 0.00 C ATOM 747 CG TYR A 50 -2.748 -5.215 0.405 1.00 0.00 C ATOM 748 CD1 TYR A 50 -4.119 -5.005 0.447 1.00 0.00 C ATOM 749 CD2 TYR A 50 -2.283 -6.406 -0.138 1.00 0.00 C ATOM 750 CE1 TYR A 50 -5.000 -5.951 -0.041 1.00 0.00 C ATOM 751 CE2 TYR A 50 -3.156 -7.356 -0.628 1.00 0.00 C ATOM 752 CZ TYR A 50 -4.514 -7.125 -0.578 1.00 0.00 C ATOM 753 OH TYR A 50 -5.388 -8.069 -1.065 1.00 0.00 O ATOM 0 H TYR A 50 -3.047 -2.043 1.119 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.492 -2.646 0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -0.820 -4.678 1.138 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.145 -3.818 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.504 -4.088 0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.220 -6.592 -0.177 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.064 -5.772 -0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -2.777 -8.276 -1.049 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.750 -8.595 -0.321 1.00 0.00 H new ATOM 763 N ASP A 51 -2.869 -3.309 -1.966 1.00 0.00 N ATOM 764 CA ASP A 51 -3.127 -3.618 -3.367 1.00 0.00 C ATOM 765 C ASP A 51 -2.283 -2.730 -4.273 1.00 0.00 C ATOM 766 O ASP A 51 -1.814 -3.166 -5.325 1.00 0.00 O ATOM 767 CB ASP A 51 -4.612 -3.432 -3.689 1.00 0.00 C ATOM 768 CG ASP A 51 -5.410 -4.706 -3.496 1.00 0.00 C ATOM 769 OD1 ASP A 51 -5.037 -5.738 -4.094 1.00 0.00 O ATOM 770 OD2 ASP A 51 -6.409 -4.673 -2.747 1.00 0.00 O ATOM 0 H ASP A 51 -3.700 -3.061 -1.429 1.00 0.00 H new ATOM 0 HA ASP A 51 -2.855 -4.659 -3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.024 -2.649 -3.052 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.718 -3.093 -4.720 1.00 0.00 H new ATOM 775 N PHE A 52 -2.083 -1.485 -3.851 1.00 0.00 N ATOM 776 CA PHE A 52 -1.272 -0.545 -4.614 1.00 0.00 C ATOM 777 C PHE A 52 0.169 -1.033 -4.683 1.00 0.00 C ATOM 778 O PHE A 52 0.852 -0.853 -5.690 1.00 0.00 O ATOM 779 CB PHE A 52 -1.332 0.849 -3.981 1.00 0.00 C ATOM 780 CG PHE A 52 -0.378 1.832 -4.595 1.00 0.00 C ATOM 781 CD1 PHE A 52 0.931 1.918 -4.148 1.00 0.00 C ATOM 782 CD2 PHE A 52 -0.790 2.671 -5.618 1.00 0.00 C ATOM 783 CE1 PHE A 52 1.811 2.822 -4.711 1.00 0.00 C ATOM 784 CE2 PHE A 52 0.085 3.577 -6.184 1.00 0.00 C ATOM 785 CZ PHE A 52 1.388 3.653 -5.730 1.00 0.00 C ATOM 0 H PHE A 52 -2.471 -1.105 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.670 -0.482 -5.627 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.347 1.236 -4.072 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.117 0.764 -2.916 1.00 0.00 H new ATOM 0 HD1 PHE A 52 1.267 1.271 -3.351 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.807 2.616 -5.977 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.829 2.879 -4.355 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.249 4.225 -6.981 1.00 0.00 H new ATOM 0 HZ PHE A 52 2.074 4.361 -6.171 1.00 0.00 H new ATOM 795 N ILE A 53 0.618 -1.671 -3.608 1.00 0.00 N ATOM 796 CA ILE A 53 1.964 -2.223 -3.557 1.00 0.00 C ATOM 797 C ILE A 53 2.142 -3.270 -4.651 1.00 0.00 C ATOM 798 O ILE A 53 3.241 -3.466 -5.170 1.00 0.00 O ATOM 799 CB ILE A 53 2.258 -2.850 -2.179 1.00 0.00 C ATOM 800 CG1 ILE A 53 2.152 -1.780 -1.090 1.00 0.00 C ATOM 801 CG2 ILE A 53 3.634 -3.499 -2.159 1.00 0.00 C ATOM 802 CD1 ILE A 53 2.600 -2.252 0.275 1.00 0.00 C ATOM 0 H ILE A 53 0.069 -1.818 -2.761 1.00 0.00 H new ATOM 0 HA ILE A 53 2.669 -1.407 -3.718 1.00 0.00 H new ATOM 0 HB ILE A 53 1.520 -3.628 -1.986 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.752 -0.918 -1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.118 -1.441 -1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.817 -3.934 -1.176 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.678 -4.282 -2.916 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.394 -2.747 -2.370 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.496 -1.439 0.993 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.984 -3.095 0.589 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.644 -2.563 0.228 1.00 0.00 H new ATOM 814 N GLU A 54 1.040 -3.915 -5.021 1.00 0.00 N ATOM 815 CA GLU A 54 1.057 -4.916 -6.077 1.00 0.00 C ATOM 816 C GLU A 54 1.305 -4.259 -7.430 1.00 0.00 C ATOM 817 O GLU A 54 2.029 -4.795 -8.269 1.00 0.00 O ATOM 818 CB GLU A 54 -0.268 -5.682 -6.104 1.00 0.00 C ATOM 819 CG GLU A 54 -0.098 -7.192 -6.100 1.00 0.00 C ATOM 820 CD GLU A 54 -1.322 -7.915 -5.571 1.00 0.00 C ATOM 821 OE1 GLU A 54 -2.246 -8.178 -6.368 1.00 0.00 O ATOM 822 OE2 GLU A 54 -1.355 -8.217 -4.359 1.00 0.00 O ATOM 0 H GLU A 54 0.123 -3.760 -4.603 1.00 0.00 H new ATOM 0 HA GLU A 54 1.867 -5.617 -5.874 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.865 -5.390 -5.240 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.829 -5.390 -6.992 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.111 -7.533 -7.114 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.767 -7.455 -5.491 1.00 0.00 H new ATOM 829 N ASP A 55 0.707 -3.087 -7.632 1.00 0.00 N ATOM 830 CA ASP A 55 0.873 -2.352 -8.880 1.00 0.00 C ATOM 831 C ASP A 55 2.302 -1.825 -9.010 1.00 0.00 C ATOM 832 O ASP A 55 2.798 -1.609 -10.115 1.00 0.00 O ATOM 833 CB ASP A 55 -0.145 -1.202 -8.966 1.00 0.00 C ATOM 834 CG ASP A 55 0.247 0.013 -8.144 1.00 0.00 C ATOM 835 OD1 ASP A 55 1.326 0.586 -8.404 1.00 0.00 O ATOM 836 OD2 ASP A 55 -0.532 0.399 -7.247 1.00 0.00 O ATOM 0 H ASP A 55 0.105 -2.628 -6.948 1.00 0.00 H new ATOM 0 HA ASP A 55 0.688 -3.034 -9.710 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -0.259 -0.905 -10.008 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.117 -1.561 -8.629 1.00 0.00 H new ATOM 841 N GLN A 56 2.959 -1.629 -7.869 1.00 0.00 N ATOM 842 CA GLN A 56 4.334 -1.142 -7.847 1.00 0.00 C ATOM 843 C GLN A 56 5.336 -2.292 -7.944 1.00 0.00 C ATOM 844 O GLN A 56 6.526 -2.107 -7.692 1.00 0.00 O ATOM 845 CB GLN A 56 4.588 -0.345 -6.567 1.00 0.00 C ATOM 846 CG GLN A 56 3.843 0.978 -6.515 1.00 0.00 C ATOM 847 CD GLN A 56 4.252 1.922 -7.628 1.00 0.00 C ATOM 848 OE1 GLN A 56 5.312 2.545 -7.571 1.00 0.00 O ATOM 849 NE2 GLN A 56 3.411 2.032 -8.650 1.00 0.00 N ATOM 0 H GLN A 56 2.559 -1.801 -6.946 1.00 0.00 H new ATOM 0 HA GLN A 56 4.472 -0.496 -8.714 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.297 -0.950 -5.709 1.00 0.00 H new ATOM 0 HB3 GLN A 56 5.657 -0.154 -6.474 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.771 0.790 -6.579 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.026 1.456 -5.553 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.543 1.497 -8.656 1.00 0.00 H new ATOM 0 HE22 GLN A 56 3.633 2.652 -9.429 1.00 0.00 H new ATOM 858 N GLY A 57 4.853 -3.480 -8.304 1.00 0.00 N ATOM 859 CA GLY A 57 5.729 -4.630 -8.414 1.00 0.00 C ATOM 860 C GLY A 57 5.744 -5.474 -7.152 1.00 0.00 C ATOM 861 O GLY A 57 6.652 -6.279 -6.945 1.00 0.00 O ATOM 0 H GLY A 57 3.873 -3.664 -8.520 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.410 -5.246 -9.255 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.742 -4.291 -8.632 1.00 0.00 H new ATOM 865 N GLY A 58 4.741 -5.284 -6.301 1.00 0.00 N ATOM 866 CA GLY A 58 4.659 -6.048 -5.070 1.00 0.00 C ATOM 867 C GLY A 58 5.486 -5.450 -3.949 1.00 0.00 C ATOM 868 O GLY A 58 6.270 -4.526 -4.164 1.00 0.00 O ATOM 0 H GLY A 58 3.984 -4.615 -6.442 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.617 -6.108 -4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.994 -7.068 -5.258 1.00 0.00 H new ATOM 872 N LEU A 59 5.303 -5.985 -2.747 1.00 0.00 N ATOM 873 CA LEU A 59 6.028 -5.520 -1.571 1.00 0.00 C ATOM 874 C LEU A 59 7.529 -5.435 -1.843 1.00 0.00 C ATOM 875 O LEU A 59 8.192 -4.490 -1.418 1.00 0.00 O ATOM 876 CB LEU A 59 5.743 -6.458 -0.390 1.00 0.00 C ATOM 877 CG LEU A 59 6.763 -6.430 0.752 1.00 0.00 C ATOM 878 CD1 LEU A 59 6.874 -5.031 1.341 1.00 0.00 C ATOM 879 CD2 LEU A 59 6.379 -7.440 1.821 1.00 0.00 C ATOM 0 H LEU A 59 4.652 -6.748 -2.561 1.00 0.00 H new ATOM 0 HA LEU A 59 5.684 -4.516 -1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.764 -6.208 0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 59 5.680 -7.478 -0.769 1.00 0.00 H new ATOM 0 HG LEU A 59 7.740 -6.703 0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.604 -5.034 2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.194 -4.334 0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 59 5.903 -4.721 1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 59 7.111 -7.412 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 59 5.393 -7.194 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 59 6.357 -8.439 1.386 1.00 0.00 H new ATOM 891 N GLU A 60 8.058 -6.434 -2.538 1.00 0.00 N ATOM 892 CA GLU A 60 9.481 -6.476 -2.846 1.00 0.00 C ATOM 893 C GLU A 60 9.879 -5.328 -3.767 1.00 0.00 C ATOM 894 O GLU A 60 10.980 -4.788 -3.660 1.00 0.00 O ATOM 895 CB GLU A 60 9.838 -7.814 -3.493 1.00 0.00 C ATOM 896 CG GLU A 60 9.501 -9.014 -2.624 1.00 0.00 C ATOM 897 CD GLU A 60 9.552 -10.322 -3.390 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.669 -10.837 -3.610 1.00 0.00 O ATOM 899 OE2 GLU A 60 8.477 -10.830 -3.770 1.00 0.00 O ATOM 0 H GLU A 60 7.524 -7.225 -2.898 1.00 0.00 H new ATOM 0 HA GLU A 60 10.033 -6.369 -1.912 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.310 -7.902 -4.442 1.00 0.00 H new ATOM 0 HB3 GLU A 60 10.904 -7.827 -3.719 1.00 0.00 H new ATOM 0 HG2 GLU A 60 10.199 -9.060 -1.788 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.505 -8.883 -2.201 1.00 0.00 H new ATOM 906 N ALA A 61 8.979 -4.958 -4.672 1.00 0.00 N ATOM 907 CA ALA A 61 9.249 -3.878 -5.615 1.00 0.00 C ATOM 908 C ALA A 61 9.202 -2.513 -4.936 1.00 0.00 C ATOM 909 O ALA A 61 9.951 -1.606 -5.299 1.00 0.00 O ATOM 910 CB ALA A 61 8.264 -3.924 -6.770 1.00 0.00 C ATOM 0 H ALA A 61 8.060 -5.388 -4.773 1.00 0.00 H new ATOM 0 HA ALA A 61 10.258 -4.023 -6.001 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.479 -3.112 -7.464 1.00 0.00 H new ATOM 0 HB2 ALA A 61 8.356 -4.878 -7.288 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.249 -3.815 -6.387 1.00 0.00 H new ATOM 916 N VAL A 62 8.322 -2.368 -3.950 1.00 0.00 N ATOM 917 CA VAL A 62 8.188 -1.103 -3.235 1.00 0.00 C ATOM 918 C VAL A 62 9.469 -0.779 -2.479 1.00 0.00 C ATOM 919 O VAL A 62 10.136 0.215 -2.764 1.00 0.00 O ATOM 920 CB VAL A 62 7.006 -1.127 -2.250 1.00 0.00 C ATOM 921 CG1 VAL A 62 6.871 0.215 -1.545 1.00 0.00 C ATOM 922 CG2 VAL A 62 5.720 -1.487 -2.978 1.00 0.00 C ATOM 0 H VAL A 62 7.695 -3.106 -3.629 1.00 0.00 H new ATOM 0 HA VAL A 62 7.998 -0.331 -3.981 1.00 0.00 H new ATOM 0 HB VAL A 62 7.197 -1.889 -1.494 1.00 0.00 H new ATOM 0 HG11 VAL A 62 6.030 0.179 -0.852 1.00 0.00 H new ATOM 0 HG12 VAL A 62 7.786 0.430 -0.994 1.00 0.00 H new ATOM 0 HG13 VAL A 62 6.700 0.998 -2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 62 4.892 -1.500 -2.269 1.00 0.00 H new ATOM 0 HG22 VAL A 62 5.522 -0.747 -3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 62 5.823 -2.472 -3.434 1.00 0.00 H new ATOM 932 N ARG A 63 9.832 -1.640 -1.535 1.00 0.00 N ATOM 933 CA ARG A 63 11.067 -1.454 -0.781 1.00 0.00 C ATOM 934 C ARG A 63 12.238 -1.248 -1.739 1.00 0.00 C ATOM 935 O ARG A 63 13.125 -0.431 -1.492 1.00 0.00 O ATOM 936 CB ARG A 63 11.336 -2.653 0.135 1.00 0.00 C ATOM 937 CG ARG A 63 10.851 -3.978 -0.426 1.00 0.00 C ATOM 938 CD ARG A 63 11.769 -5.123 -0.030 1.00 0.00 C ATOM 939 NE ARG A 63 11.835 -5.297 1.417 1.00 0.00 N ATOM 940 CZ ARG A 63 12.531 -6.261 2.011 1.00 0.00 C ATOM 941 NH1 ARG A 63 13.216 -7.131 1.283 1.00 0.00 N ATOM 942 NH2 ARG A 63 12.542 -6.356 3.334 1.00 0.00 N ATOM 0 H ARG A 63 9.294 -2.467 -1.275 1.00 0.00 H new ATOM 0 HA ARG A 63 10.957 -0.568 -0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 63 12.407 -2.720 0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 63 10.853 -2.478 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 63 9.842 -4.179 -0.066 1.00 0.00 H new ATOM 0 HG3 ARG A 63 10.795 -3.915 -1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 63 11.416 -6.046 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 63 12.770 -4.936 -0.418 1.00 0.00 H new ATOM 0 HE ARG A 63 11.319 -4.643 2.005 1.00 0.00 H new ATOM 0 HH11 ARG A 63 13.210 -7.061 0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 63 13.750 -7.870 1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 63 12.016 -5.688 3.898 1.00 0.00 H new ATOM 0 HH22 ARG A 63 13.077 -7.097 3.788 1.00 0.00 H new ATOM 956 N GLN A 64 12.217 -1.990 -2.844 1.00 0.00 N ATOM 957 CA GLN A 64 13.251 -1.885 -3.868 1.00 0.00 C ATOM 958 C GLN A 64 13.255 -0.502 -4.513 1.00 0.00 C ATOM 959 O GLN A 64 14.299 0.144 -4.608 1.00 0.00 O ATOM 960 CB GLN A 64 13.040 -2.955 -4.942 1.00 0.00 C ATOM 961 CG GLN A 64 13.771 -4.257 -4.660 1.00 0.00 C ATOM 962 CD GLN A 64 13.482 -5.323 -5.699 1.00 0.00 C ATOM 963 OE1 GLN A 64 14.007 -5.280 -6.812 1.00 0.00 O ATOM 964 NE2 GLN A 64 12.641 -6.287 -5.340 1.00 0.00 N ATOM 0 H GLN A 64 11.490 -2.674 -3.053 1.00 0.00 H new ATOM 0 HA GLN A 64 14.216 -2.040 -3.385 1.00 0.00 H new ATOM 0 HB2 GLN A 64 11.973 -3.160 -5.033 1.00 0.00 H new ATOM 0 HB3 GLN A 64 13.373 -2.563 -5.903 1.00 0.00 H new ATOM 0 HG2 GLN A 64 14.844 -4.068 -4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 64 13.482 -4.626 -3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 64 12.229 -6.283 -4.407 1.00 0.00 H new ATOM 0 HE22 GLN A 64 12.407 -7.031 -5.998 1.00 0.00 H new ATOM 973 N GLU A 65 12.086 -0.060 -4.969 1.00 0.00 N ATOM 974 CA GLU A 65 11.967 1.238 -5.626 1.00 0.00 C ATOM 975 C GLU A 65 12.188 2.372 -4.628 1.00 0.00 C ATOM 976 O GLU A 65 12.737 3.418 -4.973 1.00 0.00 O ATOM 977 CB GLU A 65 10.596 1.374 -6.305 1.00 0.00 C ATOM 978 CG GLU A 65 9.462 1.740 -5.358 1.00 0.00 C ATOM 979 CD GLU A 65 8.146 1.951 -6.080 1.00 0.00 C ATOM 980 OE1 GLU A 65 8.167 2.480 -7.211 1.00 0.00 O ATOM 981 OE2 GLU A 65 7.094 1.586 -5.515 1.00 0.00 O ATOM 0 H GLU A 65 11.211 -0.579 -4.896 1.00 0.00 H new ATOM 0 HA GLU A 65 12.739 1.305 -6.393 1.00 0.00 H new ATOM 0 HB2 GLU A 65 10.663 2.134 -7.084 1.00 0.00 H new ATOM 0 HB3 GLU A 65 10.353 0.433 -6.798 1.00 0.00 H new ATOM 0 HG2 GLU A 65 9.343 0.950 -4.617 1.00 0.00 H new ATOM 0 HG3 GLU A 65 9.725 2.648 -4.816 1.00 0.00 H new ATOM 988 N MET A 66 11.761 2.153 -3.389 1.00 0.00 N ATOM 989 CA MET A 66 11.936 3.147 -2.338 1.00 0.00 C ATOM 990 C MET A 66 13.417 3.366 -2.049 1.00 0.00 C ATOM 991 O MET A 66 13.816 4.422 -1.560 1.00 0.00 O ATOM 992 CB MET A 66 11.213 2.707 -1.064 1.00 0.00 C ATOM 993 CG MET A 66 9.854 3.362 -0.884 1.00 0.00 C ATOM 994 SD MET A 66 9.963 5.156 -0.735 1.00 0.00 S ATOM 995 CE MET A 66 8.530 5.501 0.281 1.00 0.00 C ATOM 0 H MET A 66 11.292 1.298 -3.089 1.00 0.00 H new ATOM 0 HA MET A 66 11.505 4.088 -2.681 1.00 0.00 H new ATOM 0 HB2 MET A 66 11.087 1.625 -1.082 1.00 0.00 H new ATOM 0 HB3 MET A 66 11.838 2.940 -0.202 1.00 0.00 H new ATOM 0 HG2 MET A 66 9.218 3.110 -1.732 1.00 0.00 H new ATOM 0 HG3 MET A 66 9.374 2.956 0.006 1.00 0.00 H new ATOM 0 HE1 MET A 66 7.742 5.932 -0.336 1.00 0.00 H new ATOM 0 HE2 MET A 66 8.172 4.575 0.732 1.00 0.00 H new ATOM 0 HE3 MET A 66 8.802 6.206 1.067 1.00 0.00 H new ATOM 1200 N VAL A 82 5.061 7.917 -4.593 1.00 0.00 N ATOM 1201 CA VAL A 82 4.181 8.506 -3.590 1.00 0.00 C ATOM 1202 C VAL A 82 3.002 9.222 -4.237 1.00 0.00 C ATOM 1203 O VAL A 82 1.902 9.250 -3.685 1.00 0.00 O ATOM 1204 CB VAL A 82 4.936 9.505 -2.695 1.00 0.00 C ATOM 1205 CG1 VAL A 82 4.113 9.851 -1.466 1.00 0.00 C ATOM 1206 CG2 VAL A 82 6.294 8.948 -2.301 1.00 0.00 C ATOM 0 HA VAL A 82 3.812 7.682 -2.979 1.00 0.00 H new ATOM 0 HB VAL A 82 5.098 10.422 -3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.664 10.558 -0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 82 3.168 10.299 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.915 8.945 -0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 82 6.813 9.668 -1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 82 6.160 8.015 -1.754 1.00 0.00 H new ATOM 0 HG23 VAL A 82 6.885 8.761 -3.198 1.00 0.00 H new ATOM 1216 N GLY A 83 3.237 9.803 -5.407 1.00 0.00 N ATOM 1217 CA GLY A 83 2.183 10.517 -6.100 1.00 0.00 C ATOM 1218 C GLY A 83 1.102 9.588 -6.616 1.00 0.00 C ATOM 1219 O GLY A 83 -0.076 9.946 -6.634 1.00 0.00 O ATOM 0 H GLY A 83 4.137 9.792 -5.887 1.00 0.00 H new ATOM 0 HA2 GLY A 83 1.739 11.249 -5.425 1.00 0.00 H new ATOM 0 HA3 GLY A 83 2.611 11.072 -6.935 1.00 0.00 H new ATOM 1223 N ALA A 84 1.501 8.392 -7.035 1.00 0.00 N ATOM 1224 CA ALA A 84 0.553 7.405 -7.537 1.00 0.00 C ATOM 1225 C ALA A 84 -0.396 6.958 -6.430 1.00 0.00 C ATOM 1226 O ALA A 84 -1.615 6.983 -6.595 1.00 0.00 O ATOM 1227 CB ALA A 84 1.289 6.211 -8.123 1.00 0.00 C ATOM 0 H ALA A 84 2.473 8.083 -7.037 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.038 7.868 -8.327 1.00 0.00 H new ATOM 0 HB1 ALA A 84 0.566 5.484 -8.493 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.924 6.542 -8.945 1.00 0.00 H new ATOM 0 HB3 ALA A 84 1.906 5.749 -7.352 1.00 0.00 H new ATOM 1233 N LEU A 85 0.174 6.561 -5.296 1.00 0.00 N ATOM 1234 CA LEU A 85 -0.619 6.127 -4.152 1.00 0.00 C ATOM 1235 C LEU A 85 -1.483 7.272 -3.637 1.00 0.00 C ATOM 1236 O LEU A 85 -2.656 7.082 -3.316 1.00 0.00 O ATOM 1237 CB LEU A 85 0.295 5.617 -3.035 1.00 0.00 C ATOM 1238 CG LEU A 85 -0.392 5.389 -1.686 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -1.640 4.535 -1.859 1.00 0.00 C ATOM 1240 CD2 LEU A 85 0.569 4.738 -0.703 1.00 0.00 C ATOM 0 H LEU A 85 1.182 6.531 -5.145 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.271 5.314 -4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.748 4.679 -3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.106 6.332 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.692 6.357 -1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.115 4.384 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -2.336 5.040 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -1.364 3.569 -2.283 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.064 4.583 0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.899 3.778 -1.099 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.433 5.386 -0.555 1.00 0.00 H new ATOM 1252 N MET A 86 -0.896 8.464 -3.568 1.00 0.00 N ATOM 1253 CA MET A 86 -1.619 9.642 -3.107 1.00 0.00 C ATOM 1254 C MET A 86 -2.906 9.820 -3.902 1.00 0.00 C ATOM 1255 O MET A 86 -3.918 10.279 -3.374 1.00 0.00 O ATOM 1256 CB MET A 86 -0.744 10.890 -3.238 1.00 0.00 C ATOM 1257 CG MET A 86 0.232 11.071 -2.087 1.00 0.00 C ATOM 1258 SD MET A 86 -0.047 12.597 -1.168 1.00 0.00 S ATOM 1259 CE MET A 86 0.224 13.821 -2.447 1.00 0.00 C ATOM 0 H MET A 86 0.076 8.638 -3.825 1.00 0.00 H new ATOM 0 HA MET A 86 -1.873 9.501 -2.056 1.00 0.00 H new ATOM 0 HB2 MET A 86 -0.185 10.836 -4.172 1.00 0.00 H new ATOM 0 HB3 MET A 86 -1.386 11.769 -3.301 1.00 0.00 H new ATOM 0 HG2 MET A 86 0.147 10.223 -1.408 1.00 0.00 H new ATOM 0 HG3 MET A 86 1.250 11.067 -2.476 1.00 0.00 H new ATOM 0 HE1 MET A 86 0.544 14.758 -1.992 1.00 0.00 H new ATOM 0 HE2 MET A 86 0.996 13.468 -3.131 1.00 0.00 H new ATOM 0 HE3 MET A 86 -0.702 13.983 -2.998 1.00 0.00 H new ATOM 1269 N HIS A 87 -2.860 9.439 -5.175 1.00 0.00 N ATOM 1270 CA HIS A 87 -4.026 9.530 -6.043 1.00 0.00 C ATOM 1271 C HIS A 87 -5.020 8.423 -5.713 1.00 0.00 C ATOM 1272 O HIS A 87 -6.229 8.591 -5.870 1.00 0.00 O ATOM 1273 CB HIS A 87 -3.603 9.436 -7.511 1.00 0.00 C ATOM 1274 CG HIS A 87 -4.756 9.357 -8.464 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -5.328 8.165 -8.856 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -5.448 10.332 -9.101 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -6.320 8.409 -9.695 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -6.412 9.716 -9.859 1.00 0.00 N ATOM 0 H HIS A 87 -2.026 9.064 -5.627 1.00 0.00 H new ATOM 0 HA HIS A 87 -4.507 10.494 -5.877 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -2.995 10.305 -7.761 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -2.973 8.557 -7.643 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -5.274 11.395 -9.026 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -6.948 7.667 -10.166 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -7.091 10.191 -10.454 1.00 0.00 H new ATOM 1287 N VAL A 88 -4.499 7.293 -5.249 1.00 0.00 N ATOM 1288 CA VAL A 88 -5.336 6.160 -4.877 1.00 0.00 C ATOM 1289 C VAL A 88 -6.195 6.502 -3.665 1.00 0.00 C ATOM 1290 O VAL A 88 -7.370 6.140 -3.600 1.00 0.00 O ATOM 1291 CB VAL A 88 -4.486 4.914 -4.563 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -5.370 3.749 -4.143 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -3.629 4.536 -5.761 1.00 0.00 C ATOM 0 H VAL A 88 -3.499 7.138 -5.121 1.00 0.00 H new ATOM 0 HA VAL A 88 -5.980 5.939 -5.728 1.00 0.00 H new ATOM 0 HB VAL A 88 -3.824 5.153 -3.731 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -4.748 2.880 -3.926 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -5.934 4.023 -3.251 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -6.062 3.508 -4.950 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -3.036 3.654 -5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -4.272 4.319 -6.614 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -2.964 5.364 -6.009 1.00 0.00 H new ATOM 1303 N MET A 89 -5.600 7.210 -2.709 1.00 0.00 N ATOM 1304 CA MET A 89 -6.311 7.611 -1.502 1.00 0.00 C ATOM 1305 C MET A 89 -7.480 8.528 -1.847 1.00 0.00 C ATOM 1306 O MET A 89 -8.473 8.586 -1.121 1.00 0.00 O ATOM 1307 CB MET A 89 -5.358 8.318 -0.535 1.00 0.00 C ATOM 1308 CG MET A 89 -4.105 7.516 -0.220 1.00 0.00 C ATOM 1309 SD MET A 89 -4.465 5.803 0.209 1.00 0.00 S ATOM 1310 CE MET A 89 -5.501 6.027 1.653 1.00 0.00 C ATOM 0 H MET A 89 -4.628 7.517 -2.748 1.00 0.00 H new ATOM 0 HA MET A 89 -6.702 6.715 -1.021 1.00 0.00 H new ATOM 0 HB2 MET A 89 -5.067 9.278 -0.962 1.00 0.00 H new ATOM 0 HB3 MET A 89 -5.887 8.529 0.394 1.00 0.00 H new ATOM 0 HG2 MET A 89 -3.438 7.538 -1.082 1.00 0.00 H new ATOM 0 HG3 MET A 89 -3.574 7.989 0.606 1.00 0.00 H new ATOM 0 HE1 MET A 89 -5.124 5.412 2.470 1.00 0.00 H new ATOM 0 HE2 MET A 89 -5.488 7.075 1.951 1.00 0.00 H new ATOM 0 HE3 MET A 89 -6.523 5.730 1.417 1.00 0.00 H new