USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 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 20 ASN : amide:sc= -5.31 K(o=-7.6,f=-11!) USER MOD Set 1.2: A 21 ASN : amide:sc= -2.31 K(o=-7.6,f=-7) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 28 SER OG : rot 180:sc= -1.52! USER MOD Single : A 31 SER OG : rot 180:sc= -0.233 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0407 USER MOD Single : A 39 GLN : amide:sc= -0.71 K(o=-0.71,f=-1.9!) USER MOD Single : A 41 THR OG1 : rot -80:sc= 0.0176 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0513 USER MOD Single : A 46 SER OG : rot 110:sc= -0.417 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -109:sc= 0.945 USER MOD Single : A 56 GLN : amide:sc= -6.18! K(o=-6.2!,f=-4.3) USER MOD Single : A 64 GLN : amide:sc= -3.31! C(o=-3.3!,f=-4.6!) USER MOD Single : A 66 MET CE :methyl -161:sc= -1.19 (180deg=-2.37) USER MOD Single : A 86 MET CE :methyl 172:sc= 0 (180deg=-0.143) USER MOD Single : A 87 HIS : no HE2:sc= -0.393 K(o=-0.39,f=-1.3) USER MOD Single : A 89 MET CE :methyl -147:sc= -7.19! (180deg=-10.1!) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 1.828 -4.919 9.894 1.00 0.00 N ATOM 150 CA TRP A 11 0.888 -3.828 10.126 1.00 0.00 C ATOM 151 C TRP A 11 -0.258 -4.301 11.024 1.00 0.00 C ATOM 152 O TRP A 11 -0.561 -5.492 11.081 1.00 0.00 O ATOM 153 CB TRP A 11 0.371 -3.258 8.784 1.00 0.00 C ATOM 154 CG TRP A 11 -1.010 -3.702 8.373 1.00 0.00 C ATOM 155 CD1 TRP A 11 -2.043 -2.891 7.995 1.00 0.00 C ATOM 156 CD2 TRP A 11 -1.517 -5.044 8.322 1.00 0.00 C ATOM 157 NE1 TRP A 11 -3.153 -3.642 7.703 1.00 0.00 N ATOM 158 CE2 TRP A 11 -2.857 -4.966 7.896 1.00 0.00 C ATOM 159 CE3 TRP A 11 -0.968 -6.303 8.584 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -3.655 -6.095 7.731 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -1.763 -7.423 8.425 1.00 0.00 C ATOM 162 CH2 TRP A 11 -3.092 -7.313 8.000 1.00 0.00 C ATOM 0 HA TRP A 11 1.403 -3.019 10.643 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.379 -2.170 8.845 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.072 -3.538 7.997 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.993 -1.814 7.935 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.053 -3.275 7.393 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.059 -6.399 8.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.681 -6.013 7.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.351 -8.400 8.632 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.685 -8.208 7.882 1.00 0.00 H new ATOM 173 N ASP A 12 -0.867 -3.373 11.750 1.00 0.00 N ATOM 174 CA ASP A 12 -1.974 -3.716 12.632 1.00 0.00 C ATOM 175 C ASP A 12 -3.306 -3.627 11.888 1.00 0.00 C ATOM 176 O ASP A 12 -3.513 -2.725 11.077 1.00 0.00 O ATOM 177 CB ASP A 12 -1.993 -2.794 13.851 1.00 0.00 C ATOM 178 CG ASP A 12 -0.607 -2.550 14.417 1.00 0.00 C ATOM 179 OD1 ASP A 12 0.171 -1.807 13.782 1.00 0.00 O ATOM 180 OD2 ASP A 12 -0.300 -3.103 15.494 1.00 0.00 O ATOM 0 H ASP A 12 -0.616 -2.384 11.746 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.832 -4.743 12.970 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.442 -1.840 13.574 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.625 -3.231 14.623 1.00 0.00 H new ATOM 185 N PRO A 13 -4.224 -4.575 12.147 1.00 0.00 N ATOM 186 CA PRO A 13 -5.533 -4.608 11.492 1.00 0.00 C ATOM 187 C PRO A 13 -6.514 -3.614 12.104 1.00 0.00 C ATOM 188 O PRO A 13 -7.313 -3.000 11.397 1.00 0.00 O ATOM 189 CB PRO A 13 -6.002 -6.041 11.733 1.00 0.00 C ATOM 190 CG PRO A 13 -5.363 -6.435 13.021 1.00 0.00 C ATOM 191 CD PRO A 13 -4.054 -5.691 13.096 1.00 0.00 C ATOM 0 HA PRO A 13 -5.474 -4.332 10.439 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.089 -6.097 11.796 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.696 -6.700 10.921 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.003 -6.180 13.865 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.200 -7.512 13.059 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.857 -5.330 14.106 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.216 -6.329 12.816 1.00 0.00 H new ATOM 199 N GLN A 14 -6.450 -3.464 13.422 1.00 0.00 N ATOM 200 CA GLN A 14 -7.334 -2.547 14.131 1.00 0.00 C ATOM 201 C GLN A 14 -6.708 -1.161 14.240 1.00 0.00 C ATOM 202 O GLN A 14 -7.397 -0.147 14.128 1.00 0.00 O ATOM 203 CB GLN A 14 -7.647 -3.088 15.527 1.00 0.00 C ATOM 204 CG GLN A 14 -8.774 -4.106 15.545 1.00 0.00 C ATOM 205 CD GLN A 14 -8.651 -5.091 16.691 1.00 0.00 C ATOM 206 OE1 GLN A 14 -8.732 -4.715 17.860 1.00 0.00 O ATOM 207 NE2 GLN A 14 -8.449 -6.361 16.358 1.00 0.00 N ATOM 0 H GLN A 14 -5.795 -3.966 14.021 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.261 -2.463 13.563 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.748 -3.546 15.940 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -7.910 -2.256 16.180 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -9.728 -3.585 15.620 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -8.781 -4.651 14.601 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -8.389 -6.627 15.375 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.354 -7.070 17.085 1.00 0.00 H new ATOM 216 N ASN A 15 -5.397 -1.126 14.456 1.00 0.00 N ATOM 217 CA ASN A 15 -4.677 0.136 14.580 1.00 0.00 C ATOM 218 C ASN A 15 -4.237 0.647 13.212 1.00 0.00 C ATOM 219 O ASN A 15 -4.088 1.852 13.007 1.00 0.00 O ATOM 220 CB ASN A 15 -3.458 -0.038 15.488 1.00 0.00 C ATOM 221 CG ASN A 15 -3.826 -0.031 16.958 1.00 0.00 C ATOM 222 OD1 ASN A 15 -4.315 0.970 17.483 1.00 0.00 O ATOM 223 ND2 ASN A 15 -3.593 -1.151 17.632 1.00 0.00 N ATOM 0 H ASN A 15 -4.812 -1.956 14.549 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.351 0.870 15.023 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.959 -0.976 15.246 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.745 0.762 15.291 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -3.821 -1.206 18.625 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.186 -1.957 17.157 1.00 0.00 H new ATOM 230 N GLY A 16 -4.032 -0.277 12.280 1.00 0.00 N ATOM 231 CA GLY A 16 -3.616 0.098 10.941 1.00 0.00 C ATOM 232 C GLY A 16 -2.122 -0.043 10.734 1.00 0.00 C ATOM 233 O GLY A 16 -1.482 -0.902 11.342 1.00 0.00 O ATOM 0 H GLY A 16 -4.146 -1.280 12.428 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.140 -0.523 10.214 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.910 1.130 10.749 1.00 0.00 H new ATOM 237 N PHE A 17 -1.566 0.797 9.868 1.00 0.00 N ATOM 238 CA PHE A 17 -0.140 0.763 9.576 1.00 0.00 C ATOM 239 C PHE A 17 0.652 1.533 10.628 1.00 0.00 C ATOM 240 O PHE A 17 0.175 2.531 11.169 1.00 0.00 O ATOM 241 CB PHE A 17 0.123 1.349 8.189 1.00 0.00 C ATOM 242 CG PHE A 17 0.711 0.360 7.223 1.00 0.00 C ATOM 243 CD1 PHE A 17 1.705 -0.516 7.628 1.00 0.00 C ATOM 244 CD2 PHE A 17 0.263 0.301 5.913 1.00 0.00 C ATOM 245 CE1 PHE A 17 2.245 -1.429 6.743 1.00 0.00 C ATOM 246 CE2 PHE A 17 0.800 -0.611 5.023 1.00 0.00 C ATOM 247 CZ PHE A 17 1.792 -1.477 5.439 1.00 0.00 C ATOM 0 H PHE A 17 -2.084 1.511 9.355 1.00 0.00 H new ATOM 0 HA PHE A 17 0.188 -0.276 9.596 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.813 1.731 7.781 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.800 2.198 8.284 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.062 -0.485 8.647 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.514 0.975 5.583 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.021 -2.105 7.071 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.444 -0.646 4.004 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.213 -2.190 4.746 1.00 0.00 H new ATOM 257 N ASP A 18 1.863 1.064 10.913 1.00 0.00 N ATOM 258 CA ASP A 18 2.720 1.711 11.900 1.00 0.00 C ATOM 259 C ASP A 18 3.529 2.838 11.267 1.00 0.00 C ATOM 260 O ASP A 18 4.753 2.754 11.163 1.00 0.00 O ATOM 261 CB ASP A 18 3.667 0.690 12.533 1.00 0.00 C ATOM 262 CG ASP A 18 3.867 0.929 14.016 1.00 0.00 C ATOM 263 OD1 ASP A 18 4.762 1.723 14.374 1.00 0.00 O ATOM 264 OD2 ASP A 18 3.129 0.321 14.820 1.00 0.00 O ATOM 0 H ASP A 18 2.272 0.239 10.475 1.00 0.00 H new ATOM 0 HA ASP A 18 2.079 2.135 12.673 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.270 -0.313 12.380 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.632 0.732 12.028 1.00 0.00 H new ATOM 269 N VAL A 19 2.838 3.892 10.849 1.00 0.00 N ATOM 270 CA VAL A 19 3.492 5.038 10.228 1.00 0.00 C ATOM 271 C VAL A 19 4.656 5.531 11.077 1.00 0.00 C ATOM 272 O VAL A 19 5.632 6.072 10.557 1.00 0.00 O ATOM 273 CB VAL A 19 2.505 6.196 10.004 1.00 0.00 C ATOM 274 CG1 VAL A 19 1.698 5.964 8.736 1.00 0.00 C ATOM 275 CG2 VAL A 19 1.592 6.361 11.210 1.00 0.00 C ATOM 0 H VAL A 19 1.825 3.977 10.929 1.00 0.00 H new ATOM 0 HA VAL A 19 3.868 4.702 9.261 1.00 0.00 H new ATOM 0 HB VAL A 19 3.071 7.119 9.883 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.004 6.791 8.590 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.372 5.901 7.882 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.139 5.033 8.826 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.901 7.185 11.033 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.028 5.442 11.368 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.192 6.575 12.094 1.00 0.00 H new ATOM 285 N ASN A 20 4.547 5.338 12.385 1.00 0.00 N ATOM 286 CA ASN A 20 5.592 5.760 13.308 1.00 0.00 C ATOM 287 C ASN A 20 6.835 4.883 13.171 1.00 0.00 C ATOM 288 O ASN A 20 7.929 5.279 13.573 1.00 0.00 O ATOM 289 CB ASN A 20 5.077 5.712 14.748 1.00 0.00 C ATOM 290 CG ASN A 20 4.842 4.294 15.230 1.00 0.00 C ATOM 291 OD1 ASN A 20 5.782 3.581 15.582 1.00 0.00 O ATOM 292 ND2 ASN A 20 3.582 3.877 15.249 1.00 0.00 N ATOM 0 H ASN A 20 3.745 4.892 12.831 1.00 0.00 H new ATOM 0 HA ASN A 20 5.867 6.785 13.059 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.796 6.202 15.405 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.147 6.275 14.817 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.362 2.932 15.564 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.834 4.501 14.948 1.00 0.00 H new ATOM 299 N ASN A 21 6.663 3.693 12.600 1.00 0.00 N ATOM 300 CA ASN A 21 7.777 2.769 12.420 1.00 0.00 C ATOM 301 C ASN A 21 7.835 2.236 10.990 1.00 0.00 C ATOM 302 O ASN A 21 8.446 1.199 10.731 1.00 0.00 O ATOM 303 CB ASN A 21 7.664 1.605 13.406 1.00 0.00 C ATOM 304 CG ASN A 21 7.934 2.032 14.835 1.00 0.00 C ATOM 305 OD1 ASN A 21 8.774 2.895 15.089 1.00 0.00 O ATOM 306 ND2 ASN A 21 7.220 1.428 15.778 1.00 0.00 N ATOM 0 H ASN A 21 5.767 3.348 12.256 1.00 0.00 H new ATOM 0 HA ASN A 21 8.698 3.318 12.614 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.666 1.173 13.341 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.369 0.823 13.124 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.358 1.674 16.758 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.534 0.718 15.522 1.00 0.00 H new ATOM 313 N LEU A 22 7.205 2.951 10.062 1.00 0.00 N ATOM 314 CA LEU A 22 7.212 2.553 8.658 1.00 0.00 C ATOM 315 C LEU A 22 8.593 2.748 8.045 1.00 0.00 C ATOM 316 O LEU A 22 9.416 3.497 8.569 1.00 0.00 O ATOM 317 CB LEU A 22 6.170 3.342 7.864 1.00 0.00 C ATOM 318 CG LEU A 22 4.741 2.810 7.969 1.00 0.00 C ATOM 319 CD1 LEU A 22 3.803 3.631 7.098 1.00 0.00 C ATOM 320 CD2 LEU A 22 4.692 1.344 7.568 1.00 0.00 C ATOM 0 H LEU A 22 6.685 3.807 10.256 1.00 0.00 H new ATOM 0 HA LEU A 22 6.957 1.494 8.611 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.182 4.377 8.205 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.463 3.349 6.814 1.00 0.00 H new ATOM 0 HG LEU A 22 4.414 2.897 9.005 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.790 3.239 7.184 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.819 4.671 7.425 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.127 3.573 6.059 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.668 0.979 7.648 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.036 1.236 6.539 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.336 0.764 8.229 1.00 0.00 H new ATOM 332 N ASP A 23 8.845 2.057 6.939 1.00 0.00 N ATOM 333 CA ASP A 23 10.134 2.148 6.263 1.00 0.00 C ATOM 334 C ASP A 23 10.183 3.370 5.348 1.00 0.00 C ATOM 335 O ASP A 23 9.205 3.689 4.671 1.00 0.00 O ATOM 336 CB ASP A 23 10.398 0.879 5.452 1.00 0.00 C ATOM 337 CG ASP A 23 11.863 0.716 5.095 1.00 0.00 C ATOM 338 OD1 ASP A 23 12.693 0.622 6.024 1.00 0.00 O ATOM 339 OD2 ASP A 23 12.180 0.684 3.888 1.00 0.00 O ATOM 0 H ASP A 23 8.176 1.430 6.492 1.00 0.00 H new ATOM 0 HA ASP A 23 10.909 2.253 7.023 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.067 0.011 6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.805 0.905 4.538 1.00 0.00 H new ATOM 344 N PRO A 24 11.327 4.077 5.320 1.00 0.00 N ATOM 345 CA PRO A 24 11.494 5.277 4.496 1.00 0.00 C ATOM 346 C PRO A 24 11.169 5.030 3.027 1.00 0.00 C ATOM 347 O PRO A 24 10.907 5.968 2.276 1.00 0.00 O ATOM 348 CB PRO A 24 12.975 5.627 4.662 1.00 0.00 C ATOM 349 CG PRO A 24 13.373 5.012 5.956 1.00 0.00 C ATOM 350 CD PRO A 24 12.540 3.771 6.102 1.00 0.00 C ATOM 0 HA PRO A 24 10.817 6.073 4.806 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.569 5.232 3.838 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.126 6.706 4.675 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.436 4.771 5.962 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.197 5.699 6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.057 2.893 5.714 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.304 3.567 7.146 1.00 0.00 H new ATOM 358 N ASP A 25 11.186 3.765 2.624 1.00 0.00 N ATOM 359 CA ASP A 25 10.897 3.407 1.241 1.00 0.00 C ATOM 360 C ASP A 25 9.394 3.367 0.988 1.00 0.00 C ATOM 361 O ASP A 25 8.885 4.065 0.111 1.00 0.00 O ATOM 362 CB ASP A 25 11.515 2.048 0.905 1.00 0.00 C ATOM 363 CG ASP A 25 13.026 2.107 0.808 1.00 0.00 C ATOM 364 OD1 ASP A 25 13.552 3.145 0.355 1.00 0.00 O ATOM 365 OD2 ASP A 25 13.684 1.114 1.184 1.00 0.00 O ATOM 0 H ASP A 25 11.396 2.973 3.232 1.00 0.00 H new ATOM 0 HA ASP A 25 11.335 4.170 0.598 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.231 1.324 1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.107 1.690 -0.040 1.00 0.00 H new ATOM 370 N LEU A 26 8.692 2.532 1.746 1.00 0.00 N ATOM 371 CA LEU A 26 7.248 2.395 1.595 1.00 0.00 C ATOM 372 C LEU A 26 6.522 3.636 2.101 1.00 0.00 C ATOM 373 O LEU A 26 5.528 4.064 1.516 1.00 0.00 O ATOM 374 CB LEU A 26 6.747 1.154 2.333 1.00 0.00 C ATOM 375 CG LEU A 26 6.934 1.177 3.849 1.00 0.00 C ATOM 376 CD1 LEU A 26 5.710 1.770 4.531 1.00 0.00 C ATOM 377 CD2 LEU A 26 7.209 -0.228 4.360 1.00 0.00 C ATOM 0 H LEU A 26 9.099 1.940 2.470 1.00 0.00 H new ATOM 0 HA LEU A 26 7.033 2.284 0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.687 1.026 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.262 0.281 1.933 1.00 0.00 H new ATOM 0 HG LEU A 26 7.790 1.808 4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.863 1.778 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.556 2.790 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.833 1.168 4.293 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.341 -0.202 5.442 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.368 -0.876 4.112 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.115 -0.614 3.893 1.00 0.00 H new ATOM 389 N ARG A 27 7.014 4.210 3.193 1.00 0.00 N ATOM 390 CA ARG A 27 6.404 5.411 3.749 1.00 0.00 C ATOM 391 C ARG A 27 6.481 6.552 2.741 1.00 0.00 C ATOM 392 O ARG A 27 5.572 7.379 2.651 1.00 0.00 O ATOM 393 CB ARG A 27 7.085 5.808 5.062 1.00 0.00 C ATOM 394 CG ARG A 27 8.462 6.426 4.883 1.00 0.00 C ATOM 395 CD ARG A 27 8.408 7.942 4.978 1.00 0.00 C ATOM 396 NE ARG A 27 9.695 8.556 4.662 1.00 0.00 N ATOM 397 CZ ARG A 27 10.734 8.554 5.490 1.00 0.00 C ATOM 398 NH1 ARG A 27 10.637 7.973 6.678 1.00 0.00 N ATOM 399 NH2 ARG A 27 11.871 9.134 5.131 1.00 0.00 N ATOM 0 H ARG A 27 7.826 3.867 3.706 1.00 0.00 H new ATOM 0 HA ARG A 27 5.356 5.200 3.962 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.447 6.516 5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.174 4.925 5.695 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.139 6.036 5.644 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.870 6.135 3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.648 8.321 4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.105 8.232 5.984 1.00 0.00 H new ATOM 0 HE ARG A 27 9.802 9.011 3.756 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.764 7.527 6.958 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.436 7.973 7.312 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.949 9.582 4.218 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.668 9.132 5.768 1.00 0.00 H new ATOM 413 N SER A 28 7.568 6.582 1.976 1.00 0.00 N ATOM 414 CA SER A 28 7.753 7.598 0.948 1.00 0.00 C ATOM 415 C SER A 28 6.691 7.462 -0.138 1.00 0.00 C ATOM 416 O SER A 28 6.205 8.458 -0.675 1.00 0.00 O ATOM 417 CB SER A 28 9.150 7.485 0.334 1.00 0.00 C ATOM 418 OG SER A 28 9.401 8.553 -0.562 1.00 0.00 O ATOM 0 H SER A 28 8.334 5.913 2.050 1.00 0.00 H new ATOM 0 HA SER A 28 7.651 8.579 1.413 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.900 7.486 1.125 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.244 6.535 -0.192 1.00 0.00 H new ATOM 0 HG SER A 28 10.300 8.459 -0.940 1.00 0.00 H new ATOM 424 N LEU A 29 6.332 6.219 -0.453 1.00 0.00 N ATOM 425 CA LEU A 29 5.320 5.948 -1.467 1.00 0.00 C ATOM 426 C LEU A 29 4.017 6.667 -1.121 1.00 0.00 C ATOM 427 O LEU A 29 3.521 7.480 -1.902 1.00 0.00 O ATOM 428 CB LEU A 29 5.098 4.429 -1.599 1.00 0.00 C ATOM 429 CG LEU A 29 3.699 3.980 -2.046 1.00 0.00 C ATOM 430 CD1 LEU A 29 3.368 4.545 -3.419 1.00 0.00 C ATOM 431 CD2 LEU A 29 3.605 2.461 -2.052 1.00 0.00 C ATOM 0 H LEU A 29 6.728 5.385 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 29 5.668 6.327 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.826 4.038 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.314 3.967 -0.635 1.00 0.00 H new ATOM 0 HG LEU A 29 2.969 4.366 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.373 4.215 -3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.393 5.634 -3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.100 4.191 -4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.607 2.159 -2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.345 2.053 -2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.795 2.081 -1.048 1.00 0.00 H new ATOM 443 N PHE A 30 3.472 6.370 0.056 1.00 0.00 N ATOM 444 CA PHE A 30 2.235 7.000 0.504 1.00 0.00 C ATOM 445 C PHE A 30 2.320 8.515 0.349 1.00 0.00 C ATOM 446 O PHE A 30 1.350 9.168 -0.034 1.00 0.00 O ATOM 447 CB PHE A 30 1.948 6.637 1.963 1.00 0.00 C ATOM 448 CG PHE A 30 1.939 5.157 2.224 1.00 0.00 C ATOM 449 CD1 PHE A 30 1.312 4.289 1.344 1.00 0.00 C ATOM 450 CD2 PHE A 30 2.558 4.635 3.348 1.00 0.00 C ATOM 451 CE1 PHE A 30 1.302 2.928 1.582 1.00 0.00 C ATOM 452 CE2 PHE A 30 2.551 3.274 3.591 1.00 0.00 C ATOM 453 CZ PHE A 30 1.922 2.420 2.707 1.00 0.00 C ATOM 0 H PHE A 30 3.867 5.699 0.715 1.00 0.00 H new ATOM 0 HA PHE A 30 1.419 6.630 -0.117 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.699 7.105 2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.982 7.054 2.249 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.826 4.681 0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.052 5.299 4.042 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.810 2.262 0.889 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.037 2.879 4.471 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.915 1.356 2.895 1.00 0.00 H new ATOM 463 N SER A 31 3.497 9.064 0.633 1.00 0.00 N ATOM 464 CA SER A 31 3.725 10.498 0.505 1.00 0.00 C ATOM 465 C SER A 31 3.552 10.946 -0.943 1.00 0.00 C ATOM 466 O SER A 31 2.728 11.811 -1.242 1.00 0.00 O ATOM 467 CB SER A 31 5.127 10.856 1.000 1.00 0.00 C ATOM 468 OG SER A 31 5.580 9.923 1.966 1.00 0.00 O ATOM 0 H SER A 31 4.309 8.536 0.954 1.00 0.00 H new ATOM 0 HA SER A 31 2.988 11.017 1.117 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.819 10.878 0.158 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.119 11.857 1.432 1.00 0.00 H new ATOM 0 HG SER A 31 6.479 10.173 2.266 1.00 0.00 H new ATOM 474 N ARG A 32 4.332 10.349 -1.841 1.00 0.00 N ATOM 475 CA ARG A 32 4.259 10.679 -3.260 1.00 0.00 C ATOM 476 C ARG A 32 2.868 10.389 -3.812 1.00 0.00 C ATOM 477 O ARG A 32 2.440 10.991 -4.797 1.00 0.00 O ATOM 478 CB ARG A 32 5.303 9.883 -4.048 1.00 0.00 C ATOM 479 CG ARG A 32 6.682 10.522 -4.051 1.00 0.00 C ATOM 480 CD ARG A 32 7.701 9.642 -3.348 1.00 0.00 C ATOM 481 NE ARG A 32 7.911 10.047 -1.961 1.00 0.00 N ATOM 482 CZ ARG A 32 8.459 11.205 -1.608 1.00 0.00 C ATOM 483 NH1 ARG A 32 8.851 12.066 -2.537 1.00 0.00 N ATOM 484 NH2 ARG A 32 8.615 11.502 -0.325 1.00 0.00 N ATOM 0 H ARG A 32 5.022 9.634 -1.610 1.00 0.00 H new ATOM 0 HA ARG A 32 4.464 11.744 -3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.377 8.881 -3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 32 4.961 9.771 -5.077 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.000 10.700 -5.078 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.636 11.493 -3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.365 8.605 -3.376 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.648 9.685 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 32 7.621 9.406 -1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.732 11.840 -3.525 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.271 12.954 -2.264 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.314 10.841 0.392 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.036 12.391 -0.055 1.00 0.00 H new ATOM 498 N ALA A 33 2.166 9.461 -3.169 1.00 0.00 N ATOM 499 CA ALA A 33 0.822 9.087 -3.593 1.00 0.00 C ATOM 500 C ALA A 33 -0.222 10.067 -3.058 1.00 0.00 C ATOM 501 O ALA A 33 -1.342 10.129 -3.566 1.00 0.00 O ATOM 502 CB ALA A 33 0.502 7.671 -3.139 1.00 0.00 C ATOM 0 H ALA A 33 2.506 8.954 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 33 0.789 9.126 -4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.504 7.404 -3.462 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.220 6.977 -3.577 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.561 7.615 -2.052 1.00 0.00 H new ATOM 508 N GLY A 34 0.149 10.833 -2.036 1.00 0.00 N ATOM 509 CA GLY A 34 -0.772 11.793 -1.456 1.00 0.00 C ATOM 510 C GLY A 34 -1.628 11.190 -0.358 1.00 0.00 C ATOM 511 O GLY A 34 -2.664 11.747 0.006 1.00 0.00 O ATOM 0 H GLY A 34 1.071 10.806 -1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.208 12.634 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.418 12.190 -2.239 1.00 0.00 H new ATOM 515 N ILE A 35 -1.195 10.049 0.170 1.00 0.00 N ATOM 516 CA ILE A 35 -1.929 9.370 1.230 1.00 0.00 C ATOM 517 C ILE A 35 -1.539 9.909 2.603 1.00 0.00 C ATOM 518 O ILE A 35 -0.360 9.942 2.956 1.00 0.00 O ATOM 519 CB ILE A 35 -1.678 7.851 1.195 1.00 0.00 C ATOM 520 CG1 ILE A 35 -2.051 7.284 -0.176 1.00 0.00 C ATOM 521 CG2 ILE A 35 -2.463 7.154 2.295 1.00 0.00 C ATOM 522 CD1 ILE A 35 -1.797 5.798 -0.307 1.00 0.00 C ATOM 0 H ILE A 35 -0.339 9.576 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.988 9.562 1.058 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.617 7.670 1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.106 7.482 -0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.484 7.810 -0.944 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.273 6.082 2.254 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.152 7.541 3.265 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.528 7.339 2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.085 5.466 -1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.738 5.595 -0.148 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.385 5.261 0.438 1.00 0.00 H new ATOM 534 N SER A 36 -2.537 10.329 3.374 1.00 0.00 N ATOM 535 CA SER A 36 -2.300 10.862 4.710 1.00 0.00 C ATOM 536 C SER A 36 -2.285 9.743 5.746 1.00 0.00 C ATOM 537 O SER A 36 -2.919 8.704 5.559 1.00 0.00 O ATOM 538 CB SER A 36 -3.376 11.889 5.069 1.00 0.00 C ATOM 539 OG SER A 36 -4.338 12.001 4.035 1.00 0.00 O ATOM 0 H SER A 36 -3.518 10.310 3.096 1.00 0.00 H new ATOM 0 HA SER A 36 -1.325 11.350 4.713 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.867 11.597 5.997 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.912 12.860 5.246 1.00 0.00 H new ATOM 0 HG SER A 36 -5.016 12.662 4.289 1.00 0.00 H new ATOM 545 N GLU A 37 -1.563 9.960 6.840 1.00 0.00 N ATOM 546 CA GLU A 37 -1.474 8.964 7.901 1.00 0.00 C ATOM 547 C GLU A 37 -2.864 8.514 8.337 1.00 0.00 C ATOM 548 O GLU A 37 -3.038 7.404 8.841 1.00 0.00 O ATOM 549 CB GLU A 37 -0.707 9.525 9.100 1.00 0.00 C ATOM 550 CG GLU A 37 0.733 9.045 9.175 1.00 0.00 C ATOM 551 CD GLU A 37 1.701 10.156 9.530 1.00 0.00 C ATOM 552 OE1 GLU A 37 1.425 10.898 10.497 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.735 10.286 8.841 1.00 0.00 O ATOM 0 H GLU A 37 -1.033 10.814 7.015 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.935 8.101 7.510 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.717 10.614 9.051 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.224 9.243 10.017 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.809 8.251 9.918 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.018 8.613 8.216 1.00 0.00 H new ATOM 560 N ALA A 38 -3.853 9.380 8.133 1.00 0.00 N ATOM 561 CA ALA A 38 -5.229 9.067 8.500 1.00 0.00 C ATOM 562 C ALA A 38 -5.681 7.762 7.852 1.00 0.00 C ATOM 563 O ALA A 38 -6.325 6.930 8.491 1.00 0.00 O ATOM 564 CB ALA A 38 -6.155 10.206 8.101 1.00 0.00 C ATOM 0 H ALA A 38 -3.727 10.302 7.716 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.274 8.943 9.582 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.179 9.958 8.381 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.850 11.119 8.612 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.101 10.358 7.023 1.00 0.00 H new ATOM 570 N GLN A 39 -5.334 7.590 6.581 1.00 0.00 N ATOM 571 CA GLN A 39 -5.695 6.384 5.847 1.00 0.00 C ATOM 572 C GLN A 39 -4.770 5.229 6.215 1.00 0.00 C ATOM 573 O GLN A 39 -5.170 4.066 6.188 1.00 0.00 O ATOM 574 CB GLN A 39 -5.635 6.641 4.340 1.00 0.00 C ATOM 575 CG GLN A 39 -6.782 7.494 3.824 1.00 0.00 C ATOM 576 CD GLN A 39 -6.838 7.543 2.310 1.00 0.00 C ATOM 577 OE1 GLN A 39 -7.614 6.822 1.683 1.00 0.00 O ATOM 578 NE2 GLN A 39 -6.013 8.397 1.714 1.00 0.00 N ATOM 0 H GLN A 39 -4.803 8.271 6.038 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.714 6.112 6.121 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.692 7.132 4.100 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.639 5.685 3.816 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.724 7.099 4.206 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.680 8.507 4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.386 8.976 2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.006 8.474 0.697 1.00 0.00 H new ATOM 587 N LEU A 40 -3.533 5.561 6.566 1.00 0.00 N ATOM 588 CA LEU A 40 -2.550 4.553 6.943 1.00 0.00 C ATOM 589 C LEU A 40 -2.894 3.937 8.295 1.00 0.00 C ATOM 590 O LEU A 40 -2.548 2.789 8.572 1.00 0.00 O ATOM 591 CB LEU A 40 -1.152 5.173 6.993 1.00 0.00 C ATOM 592 CG LEU A 40 -0.625 5.693 5.654 1.00 0.00 C ATOM 593 CD1 LEU A 40 0.703 6.408 5.847 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.482 4.553 4.658 1.00 0.00 C ATOM 0 H LEU A 40 -3.187 6.520 6.597 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.566 3.764 6.191 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.162 5.997 7.707 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.454 4.428 7.376 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.344 6.408 5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.064 6.772 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.568 7.250 6.525 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.431 5.715 6.269 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.106 4.942 3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.216 3.813 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.454 4.086 4.498 1.00 0.00 H new ATOM 606 N THR A 41 -3.580 4.709 9.131 1.00 0.00 N ATOM 607 CA THR A 41 -3.977 4.240 10.454 1.00 0.00 C ATOM 608 C THR A 41 -5.428 3.749 10.465 1.00 0.00 C ATOM 609 O THR A 41 -5.916 3.271 11.489 1.00 0.00 O ATOM 610 CB THR A 41 -3.798 5.359 11.481 1.00 0.00 C ATOM 611 OG1 THR A 41 -4.786 6.360 11.310 1.00 0.00 O ATOM 612 CG2 THR A 41 -2.443 6.030 11.402 1.00 0.00 C ATOM 0 H THR A 41 -3.873 5.662 8.916 1.00 0.00 H new ATOM 0 HA THR A 41 -3.336 3.398 10.716 1.00 0.00 H new ATOM 0 HB THR A 41 -3.891 4.877 12.454 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.529 6.950 10.571 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.381 6.814 12.157 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.661 5.292 11.580 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.311 6.468 10.412 1.00 0.00 H new ATOM 620 N ASP A 42 -6.113 3.862 9.327 1.00 0.00 N ATOM 621 CA ASP A 42 -7.500 3.420 9.226 1.00 0.00 C ATOM 622 C ASP A 42 -7.573 1.919 8.967 1.00 0.00 C ATOM 623 O ASP A 42 -6.996 1.419 8.005 1.00 0.00 O ATOM 624 CB ASP A 42 -8.214 4.177 8.104 1.00 0.00 C ATOM 625 CG ASP A 42 -9.717 4.210 8.294 1.00 0.00 C ATOM 626 OD1 ASP A 42 -10.377 3.194 7.991 1.00 0.00 O ATOM 627 OD2 ASP A 42 -10.235 5.253 8.746 1.00 0.00 O ATOM 0 H ASP A 42 -5.730 4.254 8.467 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.995 3.632 10.173 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.834 5.198 8.059 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.982 3.708 7.148 1.00 0.00 H new ATOM 632 N ALA A 43 -8.280 1.204 9.836 1.00 0.00 N ATOM 633 CA ALA A 43 -8.419 -0.242 9.703 1.00 0.00 C ATOM 634 C ALA A 43 -8.882 -0.635 8.304 1.00 0.00 C ATOM 635 O ALA A 43 -8.468 -1.665 7.770 1.00 0.00 O ATOM 636 CB ALA A 43 -9.391 -0.775 10.744 1.00 0.00 C ATOM 0 H ALA A 43 -8.766 1.602 10.640 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.437 -0.686 9.867 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.486 -1.855 10.634 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.019 -0.543 11.742 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.366 -0.309 10.603 1.00 0.00 H new ATOM 642 N GLU A 44 -9.763 0.174 7.724 1.00 0.00 N ATOM 643 CA GLU A 44 -10.303 -0.110 6.400 1.00 0.00 C ATOM 644 C GLU A 44 -9.265 0.130 5.309 1.00 0.00 C ATOM 645 O GLU A 44 -8.919 -0.781 4.556 1.00 0.00 O ATOM 646 CB GLU A 44 -11.535 0.757 6.140 1.00 0.00 C ATOM 647 CG GLU A 44 -12.150 0.541 4.768 1.00 0.00 C ATOM 648 CD GLU A 44 -13.554 1.103 4.663 1.00 0.00 C ATOM 649 OE1 GLU A 44 -13.786 2.219 5.175 1.00 0.00 O ATOM 650 OE2 GLU A 44 -14.421 0.426 4.072 1.00 0.00 O ATOM 0 H GLU A 44 -10.118 1.030 8.150 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.584 -1.163 6.374 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.285 0.547 6.903 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.260 1.806 6.245 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.518 1.009 4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.173 -0.526 4.548 1.00 0.00 H new ATOM 657 N THR A 45 -8.779 1.363 5.221 1.00 0.00 N ATOM 658 CA THR A 45 -7.796 1.725 4.207 1.00 0.00 C ATOM 659 C THR A 45 -6.463 1.029 4.458 1.00 0.00 C ATOM 660 O THR A 45 -5.777 0.629 3.521 1.00 0.00 O ATOM 661 CB THR A 45 -7.598 3.241 4.180 1.00 0.00 C ATOM 662 OG1 THR A 45 -8.724 3.904 4.728 1.00 0.00 O ATOM 663 CG2 THR A 45 -7.375 3.788 2.787 1.00 0.00 C ATOM 0 H THR A 45 -9.049 2.128 5.839 1.00 0.00 H new ATOM 0 HA THR A 45 -8.175 1.396 3.239 1.00 0.00 H new ATOM 0 HB THR A 45 -6.704 3.428 4.774 1.00 0.00 H new ATOM 0 HG1 THR A 45 -8.577 4.873 4.703 1.00 0.00 H new ATOM 0 HG21 THR A 45 -7.242 4.869 2.837 1.00 0.00 H new ATOM 0 HG22 THR A 45 -6.484 3.332 2.355 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.239 3.558 2.163 1.00 0.00 H new ATOM 671 N SER A 46 -6.104 0.870 5.724 1.00 0.00 N ATOM 672 CA SER A 46 -4.853 0.210 6.072 1.00 0.00 C ATOM 673 C SER A 46 -4.806 -1.183 5.459 1.00 0.00 C ATOM 674 O SER A 46 -3.760 -1.634 4.997 1.00 0.00 O ATOM 675 CB SER A 46 -4.698 0.120 7.591 1.00 0.00 C ATOM 676 OG SER A 46 -5.658 -0.758 8.153 1.00 0.00 O ATOM 0 H SER A 46 -6.656 1.186 6.522 1.00 0.00 H new ATOM 0 HA SER A 46 -4.028 0.801 5.673 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.695 -0.228 7.837 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.807 1.112 8.030 1.00 0.00 H new ATOM 0 HG SER A 46 -5.211 -1.569 8.474 1.00 0.00 H new ATOM 682 N LYS A 47 -5.956 -1.849 5.444 1.00 0.00 N ATOM 683 CA LYS A 47 -6.067 -3.184 4.873 1.00 0.00 C ATOM 684 C LYS A 47 -5.733 -3.176 3.384 1.00 0.00 C ATOM 685 O LYS A 47 -4.873 -3.928 2.925 1.00 0.00 O ATOM 686 CB LYS A 47 -7.483 -3.724 5.087 1.00 0.00 C ATOM 687 CG LYS A 47 -7.729 -5.079 4.444 1.00 0.00 C ATOM 688 CD LYS A 47 -7.338 -6.214 5.374 1.00 0.00 C ATOM 689 CE LYS A 47 -8.360 -7.339 5.339 1.00 0.00 C ATOM 690 NZ LYS A 47 -7.763 -8.646 5.727 1.00 0.00 N ATOM 0 H LYS A 47 -6.829 -1.482 5.824 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.350 -3.832 5.378 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.674 -3.801 6.157 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -8.199 -3.007 4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.782 -5.171 4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.159 -5.153 3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.360 -6.600 5.087 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.246 -5.836 6.392 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.183 -7.102 6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.781 -7.416 4.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.493 -9.386 5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.994 -8.885 5.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.384 -8.581 6.693 1.00 0.00 H new ATOM 704 N LEU A 48 -6.439 -2.342 2.628 1.00 0.00 N ATOM 705 CA LEU A 48 -6.225 -2.255 1.188 1.00 0.00 C ATOM 706 C LEU A 48 -4.846 -1.680 0.866 1.00 0.00 C ATOM 707 O LEU A 48 -4.266 -1.989 -0.175 1.00 0.00 O ATOM 708 CB LEU A 48 -7.323 -1.408 0.531 1.00 0.00 C ATOM 709 CG LEU A 48 -7.138 0.107 0.635 1.00 0.00 C ATOM 710 CD1 LEU A 48 -6.184 0.602 -0.439 1.00 0.00 C ATOM 711 CD2 LEU A 48 -8.479 0.817 0.525 1.00 0.00 C ATOM 0 H LEU A 48 -7.162 -1.719 2.987 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.272 -3.266 0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.383 -1.677 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.280 -1.671 0.982 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.707 0.335 1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.064 1.682 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.215 0.118 -0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.587 0.362 -1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.328 1.894 0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.937 0.582 -0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.134 0.485 1.331 1.00 0.00 H new ATOM 723 N ILE A 49 -4.327 -0.837 1.757 1.00 0.00 N ATOM 724 CA ILE A 49 -3.022 -0.218 1.544 1.00 0.00 C ATOM 725 C ILE A 49 -1.899 -1.256 1.602 1.00 0.00 C ATOM 726 O ILE A 49 -1.215 -1.489 0.607 1.00 0.00 O ATOM 727 CB ILE A 49 -2.756 0.911 2.571 1.00 0.00 C ATOM 728 CG1 ILE A 49 -3.694 2.090 2.301 1.00 0.00 C ATOM 729 CG2 ILE A 49 -1.304 1.380 2.526 1.00 0.00 C ATOM 730 CD1 ILE A 49 -3.887 3.001 3.494 1.00 0.00 C ATOM 0 H ILE A 49 -4.787 -0.569 2.627 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.036 0.222 0.547 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.947 0.511 3.567 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.299 2.674 1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.665 1.706 1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.155 2.172 3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.644 0.543 2.756 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.075 1.760 1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.564 3.813 3.226 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -4.312 2.432 4.321 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -2.925 3.415 3.795 1.00 0.00 H new ATOM 742 N TYR A 50 -1.698 -1.868 2.766 1.00 0.00 N ATOM 743 CA TYR A 50 -0.642 -2.864 2.910 1.00 0.00 C ATOM 744 C TYR A 50 -0.817 -3.961 1.861 1.00 0.00 C ATOM 745 O TYR A 50 0.159 -4.501 1.341 1.00 0.00 O ATOM 746 CB TYR A 50 -0.606 -3.436 4.340 1.00 0.00 C ATOM 747 CG TYR A 50 -1.442 -4.678 4.568 1.00 0.00 C ATOM 748 CD1 TYR A 50 -2.828 -4.619 4.576 1.00 0.00 C ATOM 749 CD2 TYR A 50 -0.836 -5.906 4.796 1.00 0.00 C ATOM 750 CE1 TYR A 50 -3.589 -5.753 4.792 1.00 0.00 C ATOM 751 CE2 TYR A 50 -1.586 -7.044 5.012 1.00 0.00 C ATOM 752 CZ TYR A 50 -2.964 -6.963 5.011 1.00 0.00 C ATOM 753 OH TYR A 50 -3.719 -8.094 5.225 1.00 0.00 O ATOM 0 H TYR A 50 -2.243 -1.695 3.611 1.00 0.00 H new ATOM 0 HA TYR A 50 0.322 -2.383 2.741 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.429 -3.664 4.595 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.941 -2.662 5.030 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.320 -3.672 4.411 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.242 -5.972 4.804 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.667 -5.692 4.789 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.098 -7.992 5.181 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.638 -8.369 6.162 1.00 0.00 H new ATOM 763 N ASP A 51 -2.072 -4.264 1.542 1.00 0.00 N ATOM 764 CA ASP A 51 -2.385 -5.259 0.525 1.00 0.00 C ATOM 765 C ASP A 51 -1.728 -4.891 -0.800 1.00 0.00 C ATOM 766 O ASP A 51 -1.282 -5.761 -1.548 1.00 0.00 O ATOM 767 CB ASP A 51 -3.900 -5.376 0.344 1.00 0.00 C ATOM 768 CG ASP A 51 -4.497 -6.499 1.168 1.00 0.00 C ATOM 769 OD1 ASP A 51 -4.194 -7.675 0.877 1.00 0.00 O ATOM 770 OD2 ASP A 51 -5.269 -6.203 2.104 1.00 0.00 O ATOM 0 H ASP A 51 -2.889 -3.833 1.975 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.994 -6.222 0.854 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.370 -4.434 0.625 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.125 -5.543 -0.709 1.00 0.00 H new ATOM 775 N PHE A 52 -1.664 -3.591 -1.080 1.00 0.00 N ATOM 776 CA PHE A 52 -1.041 -3.104 -2.305 1.00 0.00 C ATOM 777 C PHE A 52 0.443 -3.450 -2.309 1.00 0.00 C ATOM 778 O PHE A 52 1.039 -3.675 -3.361 1.00 0.00 O ATOM 779 CB PHE A 52 -1.235 -1.590 -2.436 1.00 0.00 C ATOM 780 CG PHE A 52 -0.455 -0.974 -3.562 1.00 0.00 C ATOM 781 CD1 PHE A 52 -0.951 -0.988 -4.856 1.00 0.00 C ATOM 782 CD2 PHE A 52 0.771 -0.374 -3.325 1.00 0.00 C ATOM 783 CE1 PHE A 52 -0.235 -0.423 -5.894 1.00 0.00 C ATOM 784 CE2 PHE A 52 1.490 0.196 -4.358 1.00 0.00 C ATOM 785 CZ PHE A 52 0.988 0.171 -5.644 1.00 0.00 C ATOM 0 H PHE A 52 -2.036 -2.858 -0.475 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.517 -3.588 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.294 -1.380 -2.583 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.943 -1.113 -1.500 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.909 -1.446 -5.055 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.169 -0.352 -2.321 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.630 -0.445 -6.899 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.444 0.661 -4.160 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.550 0.615 -6.453 1.00 0.00 H new ATOM 795 N ILE A 53 1.028 -3.512 -1.119 1.00 0.00 N ATOM 796 CA ILE A 53 2.428 -3.880 -0.977 1.00 0.00 C ATOM 797 C ILE A 53 2.635 -5.325 -1.415 1.00 0.00 C ATOM 798 O ILE A 53 3.704 -5.695 -1.901 1.00 0.00 O ATOM 799 CB ILE A 53 2.908 -3.700 0.475 1.00 0.00 C ATOM 800 CG1 ILE A 53 2.690 -2.249 0.916 1.00 0.00 C ATOM 801 CG2 ILE A 53 4.372 -4.092 0.615 1.00 0.00 C ATOM 802 CD1 ILE A 53 3.340 -1.903 2.237 1.00 0.00 C ATOM 0 H ILE A 53 0.553 -3.312 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 53 3.016 -3.220 -1.614 1.00 0.00 H new ATOM 0 HB ILE A 53 2.325 -4.357 1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.080 -1.584 0.146 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.619 -2.059 0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.688 -3.956 1.649 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.498 -5.137 0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.981 -3.464 -0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.140 -0.859 2.479 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.933 -2.542 3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.416 -2.058 2.165 1.00 0.00 H new ATOM 814 N GLU A 54 1.585 -6.128 -1.278 1.00 0.00 N ATOM 815 CA GLU A 54 1.632 -7.524 -1.684 1.00 0.00 C ATOM 816 C GLU A 54 1.670 -7.639 -3.205 1.00 0.00 C ATOM 817 O GLU A 54 2.419 -8.445 -3.757 1.00 0.00 O ATOM 818 CB GLU A 54 0.422 -8.279 -1.131 1.00 0.00 C ATOM 819 CG GLU A 54 0.789 -9.532 -0.353 1.00 0.00 C ATOM 820 CD GLU A 54 -0.425 -10.249 0.204 1.00 0.00 C ATOM 821 OE1 GLU A 54 -1.436 -10.356 -0.522 1.00 0.00 O ATOM 822 OE2 GLU A 54 -0.365 -10.704 1.365 1.00 0.00 O ATOM 0 H GLU A 54 0.690 -5.833 -0.888 1.00 0.00 H new ATOM 0 HA GLU A 54 2.541 -7.969 -1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.146 -7.612 -0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.233 -8.554 -1.958 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.340 -10.211 -1.004 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.456 -9.264 0.467 1.00 0.00 H new ATOM 829 N ASP A 55 0.868 -6.818 -3.880 1.00 0.00 N ATOM 830 CA ASP A 55 0.827 -6.822 -5.338 1.00 0.00 C ATOM 831 C ASP A 55 2.194 -6.454 -5.913 1.00 0.00 C ATOM 832 O ASP A 55 2.534 -6.840 -7.031 1.00 0.00 O ATOM 833 CB ASP A 55 -0.258 -5.864 -5.852 1.00 0.00 C ATOM 834 CG ASP A 55 0.142 -4.401 -5.772 1.00 0.00 C ATOM 835 OD1 ASP A 55 1.182 -4.033 -6.358 1.00 0.00 O ATOM 836 OD2 ASP A 55 -0.600 -3.619 -5.143 1.00 0.00 O ATOM 0 H ASP A 55 0.240 -6.144 -3.441 1.00 0.00 H new ATOM 0 HA ASP A 55 0.576 -7.828 -5.673 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -0.491 -6.113 -6.887 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.170 -6.016 -5.274 1.00 0.00 H new ATOM 841 N GLN A 56 2.978 -5.719 -5.129 1.00 0.00 N ATOM 842 CA GLN A 56 4.319 -5.320 -5.540 1.00 0.00 C ATOM 843 C GLN A 56 5.342 -6.410 -5.225 1.00 0.00 C ATOM 844 O GLN A 56 6.493 -6.332 -5.654 1.00 0.00 O ATOM 845 CB GLN A 56 4.725 -4.029 -4.826 1.00 0.00 C ATOM 846 CG GLN A 56 4.151 -2.771 -5.454 1.00 0.00 C ATOM 847 CD GLN A 56 4.002 -1.640 -4.455 1.00 0.00 C ATOM 848 OE1 GLN A 56 4.653 -0.602 -4.572 1.00 0.00 O ATOM 849 NE2 GLN A 56 3.146 -1.841 -3.462 1.00 0.00 N ATOM 0 H GLN A 56 2.706 -5.387 -4.204 1.00 0.00 H new ATOM 0 HA GLN A 56 4.302 -5.158 -6.618 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.403 -4.084 -3.786 1.00 0.00 H new ATOM 0 HB3 GLN A 56 5.813 -3.956 -4.819 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.798 -2.448 -6.270 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.178 -2.998 -5.889 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.628 -2.718 -3.405 1.00 0.00 H new ATOM 0 HE22 GLN A 56 3.006 -1.119 -2.755 1.00 0.00 H new ATOM 858 N GLY A 57 4.926 -7.415 -4.457 1.00 0.00 N ATOM 859 CA GLY A 57 5.832 -8.480 -4.076 1.00 0.00 C ATOM 860 C GLY A 57 6.100 -8.492 -2.584 1.00 0.00 C ATOM 861 O GLY A 57 7.114 -9.024 -2.131 1.00 0.00 O ATOM 0 H GLY A 57 3.978 -7.508 -4.093 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.410 -9.439 -4.376 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.774 -8.364 -4.612 1.00 0.00 H new ATOM 865 N GLY A 58 5.191 -7.892 -1.819 1.00 0.00 N ATOM 866 CA GLY A 58 5.345 -7.843 -0.379 1.00 0.00 C ATOM 867 C GLY A 58 6.202 -6.680 0.077 1.00 0.00 C ATOM 868 O GLY A 58 6.860 -6.027 -0.732 1.00 0.00 O ATOM 0 H GLY A 58 4.349 -7.438 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.362 -7.769 0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.791 -8.776 -0.033 1.00 0.00 H new ATOM 872 N LEU A 59 6.196 -6.428 1.381 1.00 0.00 N ATOM 873 CA LEU A 59 6.982 -5.346 1.964 1.00 0.00 C ATOM 874 C LEU A 59 8.416 -5.370 1.442 1.00 0.00 C ATOM 875 O LEU A 59 9.026 -4.324 1.222 1.00 0.00 O ATOM 876 CB LEU A 59 6.967 -5.469 3.493 1.00 0.00 C ATOM 877 CG LEU A 59 8.054 -4.686 4.233 1.00 0.00 C ATOM 878 CD1 LEU A 59 7.938 -3.201 3.935 1.00 0.00 C ATOM 879 CD2 LEU A 59 7.963 -4.943 5.729 1.00 0.00 C ATOM 0 H LEU A 59 5.652 -6.962 2.059 1.00 0.00 H new ATOM 0 HA LEU A 59 6.538 -4.394 1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.995 -5.136 3.856 1.00 0.00 H new ATOM 0 HB3 LEU A 59 7.062 -6.523 3.755 1.00 0.00 H new ATOM 0 HG LEU A 59 9.028 -5.028 3.883 1.00 0.00 H new ATOM 0 HD11 LEU A 59 8.719 -2.660 4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.050 -3.035 2.864 1.00 0.00 H new ATOM 0 HD13 LEU A 59 6.961 -2.840 4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 59 8.742 -4.380 6.243 1.00 0.00 H new ATOM 0 HD22 LEU A 59 6.986 -4.627 6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.096 -6.007 5.924 1.00 0.00 H new ATOM 891 N GLU A 60 8.948 -6.571 1.255 1.00 0.00 N ATOM 892 CA GLU A 60 10.313 -6.740 0.774 1.00 0.00 C ATOM 893 C GLU A 60 10.466 -6.255 -0.665 1.00 0.00 C ATOM 894 O GLU A 60 11.500 -5.699 -1.034 1.00 0.00 O ATOM 895 CB GLU A 60 10.725 -8.209 0.873 1.00 0.00 C ATOM 896 CG GLU A 60 10.890 -8.700 2.302 1.00 0.00 C ATOM 897 CD GLU A 60 12.222 -8.303 2.907 1.00 0.00 C ATOM 898 OE1 GLU A 60 12.311 -7.192 3.471 1.00 0.00 O ATOM 899 OE2 GLU A 60 13.176 -9.104 2.817 1.00 0.00 O ATOM 0 H GLU A 60 8.453 -7.445 1.430 1.00 0.00 H new ATOM 0 HA GLU A 60 10.965 -6.134 1.404 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.976 -8.822 0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 60 11.664 -8.351 0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 60 10.083 -8.299 2.915 1.00 0.00 H new ATOM 0 HG3 GLU A 60 10.796 -9.786 2.322 1.00 0.00 H new ATOM 906 N ALA A 61 9.441 -6.482 -1.480 1.00 0.00 N ATOM 907 CA ALA A 61 9.486 -6.094 -2.886 1.00 0.00 C ATOM 908 C ALA A 61 9.377 -4.583 -3.062 1.00 0.00 C ATOM 909 O ALA A 61 10.002 -4.010 -3.955 1.00 0.00 O ATOM 910 CB ALA A 61 8.383 -6.794 -3.661 1.00 0.00 C ATOM 0 H ALA A 61 8.571 -6.931 -1.193 1.00 0.00 H new ATOM 0 HA ALA A 61 10.454 -6.402 -3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.428 -6.495 -4.708 1.00 0.00 H new ATOM 0 HB2 ALA A 61 8.514 -7.873 -3.585 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.414 -6.516 -3.246 1.00 0.00 H new ATOM 916 N VAL A 62 8.580 -3.940 -2.217 1.00 0.00 N ATOM 917 CA VAL A 62 8.389 -2.497 -2.310 1.00 0.00 C ATOM 918 C VAL A 62 9.686 -1.756 -2.013 1.00 0.00 C ATOM 919 O VAL A 62 10.239 -1.084 -2.883 1.00 0.00 O ATOM 920 CB VAL A 62 7.289 -2.007 -1.353 1.00 0.00 C ATOM 921 CG1 VAL A 62 7.044 -0.517 -1.542 1.00 0.00 C ATOM 922 CG2 VAL A 62 6.010 -2.799 -1.575 1.00 0.00 C ATOM 0 H VAL A 62 8.059 -4.390 -1.465 1.00 0.00 H new ATOM 0 HA VAL A 62 8.079 -2.283 -3.333 1.00 0.00 H new ATOM 0 HB VAL A 62 7.619 -2.168 -0.327 1.00 0.00 H new ATOM 0 HG11 VAL A 62 6.263 -0.187 -0.857 1.00 0.00 H new ATOM 0 HG12 VAL A 62 7.963 0.032 -1.336 1.00 0.00 H new ATOM 0 HG13 VAL A 62 6.731 -0.327 -2.569 1.00 0.00 H new ATOM 0 HG21 VAL A 62 5.239 -2.443 -0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 62 5.674 -2.666 -2.603 1.00 0.00 H new ATOM 0 HG23 VAL A 62 6.200 -3.856 -1.389 1.00 0.00 H new ATOM 932 N ARG A 63 10.193 -1.905 -0.793 1.00 0.00 N ATOM 933 CA ARG A 63 11.449 -1.259 -0.413 1.00 0.00 C ATOM 934 C ARG A 63 12.522 -1.532 -1.465 1.00 0.00 C ATOM 935 O ARG A 63 13.309 -0.651 -1.810 1.00 0.00 O ATOM 936 CB ARG A 63 11.933 -1.732 0.967 1.00 0.00 C ATOM 937 CG ARG A 63 11.450 -3.119 1.360 1.00 0.00 C ATOM 938 CD ARG A 63 12.523 -3.902 2.101 1.00 0.00 C ATOM 939 NE ARG A 63 13.133 -3.119 3.179 1.00 0.00 N ATOM 940 CZ ARG A 63 14.373 -2.617 3.156 1.00 0.00 C ATOM 941 NH1 ARG A 63 15.174 -2.793 2.108 1.00 0.00 N ATOM 942 NH2 ARG A 63 14.815 -1.927 4.198 1.00 0.00 N ATOM 0 H ARG A 63 9.760 -2.461 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 63 11.266 -0.186 -0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 63 13.023 -1.723 0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 63 11.600 -1.018 1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 63 10.565 -3.031 1.989 1.00 0.00 H new ATOM 0 HG3 ARG A 63 11.152 -3.667 0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 63 12.086 -4.810 2.516 1.00 0.00 H new ATOM 0 HD3 ARG A 63 13.295 -4.212 1.397 1.00 0.00 H new ATOM 0 HE ARG A 63 12.569 -2.943 4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 63 14.847 -3.320 1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 63 16.115 -2.400 2.114 1.00 0.00 H new ATOM 0 HH21 ARG A 63 14.211 -1.783 5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 63 15.759 -1.540 4.190 1.00 0.00 H new ATOM 956 N GLN A 64 12.527 -2.755 -1.985 1.00 0.00 N ATOM 957 CA GLN A 64 13.475 -3.146 -3.019 1.00 0.00 C ATOM 958 C GLN A 64 13.274 -2.329 -4.291 1.00 0.00 C ATOM 959 O GLN A 64 14.216 -1.728 -4.807 1.00 0.00 O ATOM 960 CB GLN A 64 13.331 -4.634 -3.328 1.00 0.00 C ATOM 961 CG GLN A 64 14.445 -5.476 -2.735 1.00 0.00 C ATOM 962 CD GLN A 64 14.146 -5.930 -1.320 1.00 0.00 C ATOM 963 OE1 GLN A 64 14.286 -5.163 -0.367 1.00 0.00 O ATOM 964 NE2 GLN A 64 13.727 -7.182 -1.177 1.00 0.00 N ATOM 0 H GLN A 64 11.882 -3.494 -1.705 1.00 0.00 H new ATOM 0 HA GLN A 64 14.480 -2.951 -2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 64 12.374 -4.987 -2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 64 13.314 -4.774 -4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 64 14.609 -6.350 -3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 64 15.371 -4.901 -2.740 1.00 0.00 H new ATOM 0 HE21 GLN A 64 13.625 -7.782 -1.995 1.00 0.00 H new ATOM 0 HE22 GLN A 64 13.507 -7.543 -0.249 1.00 0.00 H new ATOM 973 N GLU A 65 12.045 -2.322 -4.802 1.00 0.00 N ATOM 974 CA GLU A 65 11.736 -1.593 -6.027 1.00 0.00 C ATOM 975 C GLU A 65 11.786 -0.088 -5.792 1.00 0.00 C ATOM 976 O GLU A 65 12.078 0.685 -6.705 1.00 0.00 O ATOM 977 CB GLU A 65 10.361 -2.001 -6.564 1.00 0.00 C ATOM 978 CG GLU A 65 9.196 -1.430 -5.775 1.00 0.00 C ATOM 979 CD GLU A 65 7.855 -1.930 -6.277 1.00 0.00 C ATOM 980 OE1 GLU A 65 7.508 -3.093 -5.982 1.00 0.00 O ATOM 981 OE2 GLU A 65 7.156 -1.161 -6.969 1.00 0.00 O ATOM 0 H GLU A 65 11.251 -2.811 -4.388 1.00 0.00 H new ATOM 0 HA GLU A 65 12.491 -1.849 -6.771 1.00 0.00 H new ATOM 0 HB2 GLU A 65 10.277 -1.678 -7.602 1.00 0.00 H new ATOM 0 HB3 GLU A 65 10.290 -3.089 -6.562 1.00 0.00 H new ATOM 0 HG2 GLU A 65 9.309 -1.695 -4.724 1.00 0.00 H new ATOM 0 HG3 GLU A 65 9.220 -0.342 -5.834 1.00 0.00 H new ATOM 988 N MET A 66 11.511 0.320 -4.559 1.00 0.00 N ATOM 989 CA MET A 66 11.544 1.730 -4.195 1.00 0.00 C ATOM 990 C MET A 66 12.980 2.245 -4.148 1.00 0.00 C ATOM 991 O MET A 66 13.224 3.445 -4.276 1.00 0.00 O ATOM 992 CB MET A 66 10.871 1.940 -2.838 1.00 0.00 C ATOM 993 CG MET A 66 9.407 2.330 -2.939 1.00 0.00 C ATOM 994 SD MET A 66 9.156 3.833 -3.902 1.00 0.00 S ATOM 995 CE MET A 66 8.618 4.964 -2.622 1.00 0.00 C ATOM 0 H MET A 66 11.262 -0.307 -3.794 1.00 0.00 H new ATOM 0 HA MET A 66 11.000 2.291 -4.955 1.00 0.00 H new ATOM 0 HB2 MET A 66 10.955 1.023 -2.255 1.00 0.00 H new ATOM 0 HB3 MET A 66 11.408 2.715 -2.292 1.00 0.00 H new ATOM 0 HG2 MET A 66 8.848 1.513 -3.395 1.00 0.00 H new ATOM 0 HG3 MET A 66 9.003 2.473 -1.937 1.00 0.00 H new ATOM 0 HE1 MET A 66 8.109 5.813 -3.077 1.00 0.00 H new ATOM 0 HE2 MET A 66 7.934 4.450 -1.946 1.00 0.00 H new ATOM 0 HE3 MET A 66 9.484 5.318 -2.062 1.00 0.00 H new ATOM 1200 N VAL A 82 3.806 4.495 -7.078 1.00 0.00 N ATOM 1201 CA VAL A 82 3.014 5.631 -6.616 1.00 0.00 C ATOM 1202 C VAL A 82 1.751 5.803 -7.452 1.00 0.00 C ATOM 1203 O VAL A 82 0.694 6.157 -6.930 1.00 0.00 O ATOM 1204 CB VAL A 82 3.821 6.942 -6.654 1.00 0.00 C ATOM 1205 CG1 VAL A 82 3.139 8.012 -5.817 1.00 0.00 C ATOM 1206 CG2 VAL A 82 5.246 6.707 -6.177 1.00 0.00 C ATOM 0 HA VAL A 82 2.738 5.415 -5.584 1.00 0.00 H new ATOM 0 HB VAL A 82 3.863 7.292 -7.685 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.723 8.931 -5.855 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.140 8.200 -6.211 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.064 7.673 -4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.800 7.645 -6.211 1.00 0.00 H new ATOM 0 HG22 VAL A 82 5.230 6.332 -5.154 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.730 5.976 -6.824 1.00 0.00 H new ATOM 1216 N GLY A 83 1.868 5.557 -8.752 1.00 0.00 N ATOM 1217 CA GLY A 83 0.728 5.702 -9.636 1.00 0.00 C ATOM 1218 C GLY A 83 -0.330 4.643 -9.399 1.00 0.00 C ATOM 1219 O GLY A 83 -1.525 4.938 -9.405 1.00 0.00 O ATOM 0 H GLY A 83 2.731 5.260 -9.208 1.00 0.00 H new ATOM 0 HA2 GLY A 83 0.287 6.689 -9.496 1.00 0.00 H new ATOM 0 HA3 GLY A 83 1.066 5.648 -10.671 1.00 0.00 H new ATOM 1223 N ALA A 84 0.107 3.405 -9.193 1.00 0.00 N ATOM 1224 CA ALA A 84 -0.814 2.305 -8.939 1.00 0.00 C ATOM 1225 C ALA A 84 -1.557 2.520 -7.625 1.00 0.00 C ATOM 1226 O ALA A 84 -2.786 2.459 -7.577 1.00 0.00 O ATOM 1227 CB ALA A 84 -0.068 0.980 -8.923 1.00 0.00 C ATOM 0 H ALA A 84 1.092 3.139 -9.197 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.548 2.277 -9.745 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.771 0.169 -8.732 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.414 0.822 -9.888 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.688 0.997 -8.138 1.00 0.00 H new ATOM 1233 N LEU A 85 -0.804 2.791 -6.563 1.00 0.00 N ATOM 1234 CA LEU A 85 -1.393 3.047 -5.255 1.00 0.00 C ATOM 1235 C LEU A 85 -2.341 4.238 -5.327 1.00 0.00 C ATOM 1236 O LEU A 85 -3.417 4.227 -4.729 1.00 0.00 O ATOM 1237 CB LEU A 85 -0.297 3.311 -4.219 1.00 0.00 C ATOM 1238 CG LEU A 85 -0.797 3.752 -2.841 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -1.943 2.865 -2.377 1.00 0.00 C ATOM 1240 CD2 LEU A 85 0.340 3.729 -1.831 1.00 0.00 C ATOM 0 H LEU A 85 0.215 2.839 -6.584 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.957 2.165 -4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.295 2.403 -4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 85 0.372 4.079 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.167 4.774 -2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.284 3.195 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -2.766 2.932 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -1.601 1.832 -2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.032 4.045 -0.857 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.740 2.718 -1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.129 4.408 -2.156 1.00 0.00 H new ATOM 1252 N MET A 86 -1.939 5.260 -6.077 1.00 0.00 N ATOM 1253 CA MET A 86 -2.764 6.448 -6.253 1.00 0.00 C ATOM 1254 C MET A 86 -4.150 6.057 -6.749 1.00 0.00 C ATOM 1255 O MET A 86 -5.156 6.630 -6.333 1.00 0.00 O ATOM 1256 CB MET A 86 -2.107 7.412 -7.242 1.00 0.00 C ATOM 1257 CG MET A 86 -1.323 8.528 -6.573 1.00 0.00 C ATOM 1258 SD MET A 86 -1.154 9.984 -7.623 1.00 0.00 S ATOM 1259 CE MET A 86 0.595 9.925 -8.005 1.00 0.00 C ATOM 0 H MET A 86 -1.047 5.288 -6.572 1.00 0.00 H new ATOM 0 HA MET A 86 -2.861 6.948 -5.289 1.00 0.00 H new ATOM 0 HB2 MET A 86 -1.439 6.850 -7.895 1.00 0.00 H new ATOM 0 HB3 MET A 86 -2.878 7.850 -7.876 1.00 0.00 H new ATOM 0 HG2 MET A 86 -1.820 8.810 -5.645 1.00 0.00 H new ATOM 0 HG3 MET A 86 -0.332 8.161 -6.305 1.00 0.00 H new ATOM 0 HE1 MET A 86 0.828 10.676 -8.759 1.00 0.00 H new ATOM 0 HE2 MET A 86 1.172 10.126 -7.102 1.00 0.00 H new ATOM 0 HE3 MET A 86 0.851 8.936 -8.386 1.00 0.00 H new ATOM 1269 N HIS A 87 -4.190 5.067 -7.634 1.00 0.00 N ATOM 1270 CA HIS A 87 -5.448 4.572 -8.177 1.00 0.00 C ATOM 1271 C HIS A 87 -6.234 3.828 -7.103 1.00 0.00 C ATOM 1272 O HIS A 87 -7.440 4.024 -6.952 1.00 0.00 O ATOM 1273 CB HIS A 87 -5.176 3.651 -9.371 1.00 0.00 C ATOM 1274 CG HIS A 87 -6.393 2.932 -9.870 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -7.673 3.419 -9.709 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -6.519 1.756 -10.529 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -8.534 2.574 -10.248 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -7.859 1.558 -10.751 1.00 0.00 N ATOM 0 H HIS A 87 -3.362 4.590 -7.991 1.00 0.00 H new ATOM 0 HA HIS A 87 -6.043 5.421 -8.514 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -4.755 4.241 -10.185 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -4.422 2.916 -9.087 1.00 0.00 H new ATOM 0 HD1 HIS A 87 -7.917 4.295 -9.246 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -5.716 1.097 -10.825 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -9.607 2.694 -10.273 1.00 0.00 H new ATOM 1287 N VAL A 88 -5.538 2.980 -6.352 1.00 0.00 N ATOM 1288 CA VAL A 88 -6.164 2.220 -5.278 1.00 0.00 C ATOM 1289 C VAL A 88 -6.851 3.150 -4.286 1.00 0.00 C ATOM 1290 O VAL A 88 -7.938 2.852 -3.793 1.00 0.00 O ATOM 1291 CB VAL A 88 -5.136 1.359 -4.523 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -5.827 0.508 -3.471 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -4.347 0.490 -5.491 1.00 0.00 C ATOM 0 H VAL A 88 -4.540 2.803 -6.468 1.00 0.00 H new ATOM 0 HA VAL A 88 -6.903 1.566 -5.740 1.00 0.00 H new ATOM 0 HB VAL A 88 -4.434 2.023 -4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -5.086 -0.095 -2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -6.339 1.155 -2.759 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -6.553 -0.147 -3.952 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -3.626 -0.110 -4.936 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -5.030 -0.168 -6.029 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -3.819 1.125 -6.203 1.00 0.00 H new ATOM 1303 N MET A 89 -6.215 4.284 -4.005 1.00 0.00 N ATOM 1304 CA MET A 89 -6.782 5.260 -3.086 1.00 0.00 C ATOM 1305 C MET A 89 -8.113 5.770 -3.622 1.00 0.00 C ATOM 1306 O MET A 89 -9.061 5.981 -2.866 1.00 0.00 O ATOM 1307 CB MET A 89 -5.812 6.424 -2.875 1.00 0.00 C ATOM 1308 CG MET A 89 -4.621 6.068 -2.001 1.00 0.00 C ATOM 1309 SD MET A 89 -5.086 5.763 -0.285 1.00 0.00 S ATOM 1310 CE MET A 89 -4.528 4.074 -0.078 1.00 0.00 C ATOM 0 H MET A 89 -5.312 4.547 -4.399 1.00 0.00 H new ATOM 0 HA MET A 89 -6.952 4.776 -2.124 1.00 0.00 H new ATOM 0 HB2 MET A 89 -5.452 6.767 -3.845 1.00 0.00 H new ATOM 0 HB3 MET A 89 -6.349 7.257 -2.422 1.00 0.00 H new ATOM 0 HG2 MET A 89 -4.132 5.181 -2.404 1.00 0.00 H new ATOM 0 HG3 MET A 89 -3.893 6.878 -2.038 1.00 0.00 H new ATOM 0 HE1 MET A 89 -5.193 3.553 0.611 1.00 0.00 H new ATOM 0 HE2 MET A 89 -4.536 3.567 -1.043 1.00 0.00 H new ATOM 0 HE3 MET A 89 -3.515 4.072 0.324 1.00 0.00 H new