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 Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc=-0.00272 K(o=-0.0027,f=-2!) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 21 ASN : amide:sc= -0.536 K(o=-0.54,f=-2.6) 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 36 SER OG : rot 180:sc= -0.165 USER MOD Single : A 39 GLN : amide:sc= -2.12! K(o=-2.1!,f=-0.95) USER MOD Single : A 41 THR OG1 : rot -23:sc= 0.168 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0325 USER MOD Single : A 46 SER OG : rot -72:sc= -0.183 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -94:sc= 0.763 USER MOD Single : A 56 GLN : amide:sc= -1.57 K(o=-1.6,f=-0.71) USER MOD Single : A 64 GLN : amide:sc= -1.39 X(o=-1.4,f=-1.1) USER MOD Single : A 66 MET CE :methyl -117:sc= -1.03 (180deg=-4.92!) USER MOD Single : A 86 MET CE :methyl -171:sc= 0 (180deg=-0.13) USER MOD Single : A 87 HIS : no HD1:sc= -0.501 X(o=-0.5,f=-0.32) USER MOD Single : A 89 MET CE :methyl -136:sc= -2.21! (180deg=-4.95!) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 1.966 10.163 -4.612 1.00 0.00 N ATOM 150 CA TRP A 11 0.831 9.454 -5.191 1.00 0.00 C ATOM 151 C TRP A 11 -0.341 10.415 -5.408 1.00 0.00 C ATOM 152 O TRP A 11 -0.447 11.439 -4.734 1.00 0.00 O ATOM 153 CB TRP A 11 0.433 8.248 -4.308 1.00 0.00 C ATOM 154 CG TRP A 11 -0.775 8.446 -3.427 1.00 0.00 C ATOM 155 CD1 TRP A 11 -1.851 7.610 -3.331 1.00 0.00 C ATOM 156 CD2 TRP A 11 -1.038 9.541 -2.537 1.00 0.00 C ATOM 157 NE1 TRP A 11 -2.762 8.112 -2.436 1.00 0.00 N ATOM 158 CE2 TRP A 11 -2.288 9.294 -1.935 1.00 0.00 C ATOM 159 CE3 TRP A 11 -0.340 10.699 -2.182 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -2.853 10.164 -1.006 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -0.905 11.563 -1.263 1.00 0.00 C ATOM 162 CH2 TRP A 11 -2.149 11.291 -0.683 1.00 0.00 C ATOM 0 HA TRP A 11 1.119 9.060 -6.165 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.248 7.392 -4.957 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.282 7.990 -3.675 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.968 6.687 -3.880 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.649 7.675 -2.185 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.624 10.915 -2.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.813 9.956 -0.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.377 12.464 -0.988 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.562 11.985 0.034 1.00 0.00 H new ATOM 173 N ASP A 12 -1.195 10.101 -6.372 1.00 0.00 N ATOM 174 CA ASP A 12 -2.345 10.946 -6.662 1.00 0.00 C ATOM 175 C ASP A 12 -3.548 10.522 -5.821 1.00 0.00 C ATOM 176 O ASP A 12 -3.796 9.331 -5.636 1.00 0.00 O ATOM 177 CB ASP A 12 -2.700 10.882 -8.149 1.00 0.00 C ATOM 178 CG ASP A 12 -1.472 10.814 -9.037 1.00 0.00 C ATOM 179 OD1 ASP A 12 -0.958 11.885 -9.421 1.00 0.00 O ATOM 180 OD2 ASP A 12 -1.026 9.690 -9.348 1.00 0.00 O ATOM 0 H ASP A 12 -1.115 9.273 -6.963 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.083 11.973 -6.408 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.326 10.009 -8.333 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.290 11.759 -8.417 1.00 0.00 H new ATOM 185 N PRO A 13 -4.304 11.497 -5.285 1.00 0.00 N ATOM 186 CA PRO A 13 -5.475 11.219 -4.453 1.00 0.00 C ATOM 187 C PRO A 13 -6.693 10.827 -5.282 1.00 0.00 C ATOM 188 O PRO A 13 -7.411 9.886 -4.944 1.00 0.00 O ATOM 189 CB PRO A 13 -5.716 12.548 -3.742 1.00 0.00 C ATOM 190 CG PRO A 13 -5.212 13.581 -4.692 1.00 0.00 C ATOM 191 CD PRO A 13 -4.076 12.945 -5.452 1.00 0.00 C ATOM 0 HA PRO A 13 -5.312 10.379 -3.777 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.774 12.694 -3.523 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.184 12.591 -2.791 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.002 13.902 -5.371 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.872 14.468 -4.157 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.088 13.233 -6.503 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.108 13.246 -5.050 1.00 0.00 H new ATOM 199 N GLN A 14 -6.919 11.556 -6.370 1.00 0.00 N ATOM 200 CA GLN A 14 -8.051 11.289 -7.249 1.00 0.00 C ATOM 201 C GLN A 14 -7.733 10.153 -8.217 1.00 0.00 C ATOM 202 O GLN A 14 -8.582 9.306 -8.495 1.00 0.00 O ATOM 203 CB GLN A 14 -8.423 12.550 -8.031 1.00 0.00 C ATOM 204 CG GLN A 14 -9.386 13.463 -7.290 1.00 0.00 C ATOM 205 CD GLN A 14 -9.507 14.831 -7.934 1.00 0.00 C ATOM 206 OE1 GLN A 14 -10.259 15.015 -8.890 1.00 0.00 O ATOM 207 NE2 GLN A 14 -8.765 15.800 -7.409 1.00 0.00 N ATOM 0 H GLN A 14 -6.332 12.337 -6.664 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.897 10.989 -6.630 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.514 13.105 -8.262 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.870 12.259 -8.982 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.370 12.995 -7.254 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.050 13.579 -6.260 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -8.155 15.602 -6.616 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.805 16.742 -7.799 1.00 0.00 H new ATOM 216 N ASN A 15 -6.505 10.140 -8.725 1.00 0.00 N ATOM 217 CA ASN A 15 -6.076 9.110 -9.664 1.00 0.00 C ATOM 218 C ASN A 15 -5.533 7.889 -8.927 1.00 0.00 C ATOM 219 O ASN A 15 -5.647 6.761 -9.406 1.00 0.00 O ATOM 220 CB ASN A 15 -5.009 9.665 -10.608 1.00 0.00 C ATOM 221 CG ASN A 15 -5.312 11.083 -11.051 1.00 0.00 C ATOM 222 OD1 ASN A 15 -4.646 12.031 -10.635 1.00 0.00 O ATOM 223 ND2 ASN A 15 -6.321 11.235 -11.901 1.00 0.00 N ATOM 0 H ASN A 15 -5.789 10.831 -8.502 1.00 0.00 H new ATOM 0 HA ASN A 15 -6.944 8.802 -10.246 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.040 9.642 -10.110 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.933 9.022 -11.485 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.571 12.166 -12.235 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.846 10.421 -12.220 1.00 0.00 H new ATOM 230 N GLY A 16 -4.944 8.123 -7.759 1.00 0.00 N ATOM 231 CA GLY A 16 -4.397 7.032 -6.973 1.00 0.00 C ATOM 232 C GLY A 16 -2.890 6.922 -7.095 1.00 0.00 C ATOM 233 O GLY A 16 -2.201 7.923 -7.292 1.00 0.00 O ATOM 0 H GLY A 16 -4.836 9.048 -7.343 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.663 7.175 -5.926 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.853 6.095 -7.293 1.00 0.00 H new ATOM 237 N PHE A 17 -2.378 5.701 -6.976 1.00 0.00 N ATOM 238 CA PHE A 17 -0.945 5.460 -7.067 1.00 0.00 C ATOM 239 C PHE A 17 -0.495 5.385 -8.523 1.00 0.00 C ATOM 240 O PHE A 17 -1.155 4.763 -9.356 1.00 0.00 O ATOM 241 CB PHE A 17 -0.585 4.163 -6.342 1.00 0.00 C ATOM 242 CG PHE A 17 0.327 4.365 -5.165 1.00 0.00 C ATOM 243 CD1 PHE A 17 1.522 5.051 -5.308 1.00 0.00 C ATOM 244 CD2 PHE A 17 -0.015 3.874 -3.915 1.00 0.00 C ATOM 245 CE1 PHE A 17 2.361 5.241 -4.226 1.00 0.00 C ATOM 246 CE2 PHE A 17 0.820 4.061 -2.830 1.00 0.00 C ATOM 247 CZ PHE A 17 2.010 4.745 -2.985 1.00 0.00 C ATOM 0 H PHE A 17 -2.937 4.863 -6.816 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.428 6.294 -6.591 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.501 3.680 -6.002 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.109 3.482 -7.048 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.801 5.442 -6.275 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.945 3.339 -3.787 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.290 5.777 -4.351 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.542 3.673 -1.861 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.664 4.892 -2.138 1.00 0.00 H new ATOM 257 N ASP A 18 0.630 6.026 -8.823 1.00 0.00 N ATOM 258 CA ASP A 18 1.167 6.034 -10.178 1.00 0.00 C ATOM 259 C ASP A 18 1.871 4.719 -10.494 1.00 0.00 C ATOM 260 O ASP A 18 3.084 4.685 -10.700 1.00 0.00 O ATOM 261 CB ASP A 18 2.144 7.196 -10.354 1.00 0.00 C ATOM 262 CG ASP A 18 2.174 7.718 -11.777 1.00 0.00 C ATOM 263 OD1 ASP A 18 2.791 7.057 -12.639 1.00 0.00 O ATOM 264 OD2 ASP A 18 1.583 8.789 -12.030 1.00 0.00 O ATOM 0 H ASP A 18 1.187 6.547 -8.146 1.00 0.00 H new ATOM 0 HA ASP A 18 0.333 6.157 -10.869 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.866 8.006 -9.679 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.145 6.872 -10.068 1.00 0.00 H new ATOM 269 N VAL A 19 1.099 3.640 -10.537 1.00 0.00 N ATOM 270 CA VAL A 19 1.644 2.319 -10.830 1.00 0.00 C ATOM 271 C VAL A 19 2.477 2.336 -12.107 1.00 0.00 C ATOM 272 O VAL A 19 3.356 1.495 -12.298 1.00 0.00 O ATOM 273 CB VAL A 19 0.527 1.269 -10.964 1.00 0.00 C ATOM 274 CG1 VAL A 19 0.045 0.833 -9.588 1.00 0.00 C ATOM 275 CG2 VAL A 19 -0.623 1.815 -11.795 1.00 0.00 C ATOM 0 H VAL A 19 0.092 3.653 -10.373 1.00 0.00 H new ATOM 0 HA VAL A 19 2.285 2.047 -9.991 1.00 0.00 H new ATOM 0 HB VAL A 19 0.929 0.396 -11.478 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.745 0.090 -9.698 1.00 0.00 H new ATOM 0 HG12 VAL A 19 0.876 0.399 -9.032 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.342 1.697 -9.047 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.403 1.058 -11.879 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.030 2.704 -11.313 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.262 2.075 -12.790 1.00 0.00 H new ATOM 285 N ASN A 20 2.205 3.306 -12.974 1.00 0.00 N ATOM 286 CA ASN A 20 2.936 3.436 -14.229 1.00 0.00 C ATOM 287 C ASN A 20 4.356 3.939 -13.986 1.00 0.00 C ATOM 288 O ASN A 20 5.246 3.729 -14.809 1.00 0.00 O ATOM 289 CB ASN A 20 2.201 4.392 -15.170 1.00 0.00 C ATOM 290 CG ASN A 20 1.005 3.743 -15.838 1.00 0.00 C ATOM 291 OD1 ASN A 20 1.114 2.663 -16.419 1.00 0.00 O ATOM 292 ND2 ASN A 20 -0.146 4.399 -15.757 1.00 0.00 N ATOM 0 H ASN A 20 1.484 4.013 -12.830 1.00 0.00 H new ATOM 0 HA ASN A 20 2.994 2.450 -14.690 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.870 5.266 -14.609 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.892 4.747 -15.935 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.986 4.010 -16.186 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.191 5.292 -15.265 1.00 0.00 H new ATOM 299 N ASN A 21 4.563 4.607 -12.853 1.00 0.00 N ATOM 300 CA ASN A 21 5.875 5.145 -12.515 1.00 0.00 C ATOM 301 C ASN A 21 6.306 4.730 -11.109 1.00 0.00 C ATOM 302 O ASN A 21 7.190 5.349 -10.515 1.00 0.00 O ATOM 303 CB ASN A 21 5.862 6.671 -12.625 1.00 0.00 C ATOM 304 CG ASN A 21 5.576 7.147 -14.035 1.00 0.00 C ATOM 305 OD1 ASN A 21 4.531 6.837 -14.608 1.00 0.00 O ATOM 306 ND2 ASN A 21 6.507 7.903 -14.604 1.00 0.00 N ATOM 0 H ASN A 21 3.840 4.787 -12.156 1.00 0.00 H new ATOM 0 HA ASN A 21 6.595 4.735 -13.223 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.109 7.075 -11.949 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.825 7.064 -12.300 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.371 8.251 -15.553 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.358 8.135 -14.092 1.00 0.00 H new ATOM 313 N LEU A 22 5.683 3.680 -10.582 1.00 0.00 N ATOM 314 CA LEU A 22 6.019 3.182 -9.252 1.00 0.00 C ATOM 315 C LEU A 22 7.392 2.523 -9.242 1.00 0.00 C ATOM 316 O LEU A 22 7.915 2.137 -10.287 1.00 0.00 O ATOM 317 CB LEU A 22 4.962 2.192 -8.762 1.00 0.00 C ATOM 318 CG LEU A 22 3.703 2.829 -8.175 1.00 0.00 C ATOM 319 CD1 LEU A 22 2.765 1.759 -7.642 1.00 0.00 C ATOM 320 CD2 LEU A 22 4.070 3.811 -7.074 1.00 0.00 C ATOM 0 H LEU A 22 4.944 3.159 -11.054 1.00 0.00 H new ATOM 0 HA LEU A 22 6.042 4.037 -8.576 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.672 1.551 -9.595 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.412 1.548 -8.006 1.00 0.00 H new ATOM 0 HG LEU A 22 3.189 3.374 -8.967 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.874 2.230 -7.228 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.478 1.090 -8.453 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.270 1.188 -6.862 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.162 4.256 -6.666 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.605 3.287 -6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.707 4.595 -7.483 1.00 0.00 H new ATOM 332 N ASP A 23 7.977 2.413 -8.054 1.00 0.00 N ATOM 333 CA ASP A 23 9.296 1.810 -7.904 1.00 0.00 C ATOM 334 C ASP A 23 9.192 0.287 -7.837 1.00 0.00 C ATOM 335 O ASP A 23 8.295 -0.252 -7.189 1.00 0.00 O ATOM 336 CB ASP A 23 9.977 2.339 -6.641 1.00 0.00 C ATOM 337 CG ASP A 23 11.482 2.159 -6.674 1.00 0.00 C ATOM 338 OD1 ASP A 23 12.102 2.527 -7.693 1.00 0.00 O ATOM 339 OD2 ASP A 23 12.042 1.652 -5.678 1.00 0.00 O ATOM 0 H ASP A 23 7.558 2.734 -7.181 1.00 0.00 H new ATOM 0 HA ASP A 23 9.895 2.079 -8.774 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.743 3.397 -6.522 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.572 1.823 -5.770 1.00 0.00 H new ATOM 344 N PRO A 24 10.113 -0.429 -8.506 1.00 0.00 N ATOM 345 CA PRO A 24 10.111 -1.895 -8.525 1.00 0.00 C ATOM 346 C PRO A 24 10.144 -2.499 -7.125 1.00 0.00 C ATOM 347 O PRO A 24 9.814 -3.670 -6.938 1.00 0.00 O ATOM 348 CB PRO A 24 11.390 -2.249 -9.289 1.00 0.00 C ATOM 349 CG PRO A 24 11.698 -1.044 -10.107 1.00 0.00 C ATOM 350 CD PRO A 24 11.214 0.132 -9.310 1.00 0.00 C ATOM 0 HA PRO A 24 9.203 -2.289 -8.982 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.207 -2.481 -8.605 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.243 -3.126 -9.919 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.768 -0.969 -10.303 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.199 -1.091 -11.075 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.003 0.542 -8.680 1.00 0.00 H new ATOM 0 HD3 PRO A 24 10.869 0.940 -9.955 1.00 0.00 H new ATOM 358 N ASP A 25 10.543 -1.697 -6.144 1.00 0.00 N ATOM 359 CA ASP A 25 10.625 -2.162 -4.766 1.00 0.00 C ATOM 360 C ASP A 25 9.257 -2.135 -4.092 1.00 0.00 C ATOM 361 O ASP A 25 8.776 -3.157 -3.602 1.00 0.00 O ATOM 362 CB ASP A 25 11.612 -1.301 -3.975 1.00 0.00 C ATOM 363 CG ASP A 25 13.056 -1.640 -4.290 1.00 0.00 C ATOM 364 OD1 ASP A 25 13.322 -2.793 -4.690 1.00 0.00 O ATOM 365 OD2 ASP A 25 13.921 -0.751 -4.140 1.00 0.00 O ATOM 0 H ASP A 25 10.814 -0.723 -6.278 1.00 0.00 H new ATOM 0 HA ASP A 25 10.978 -3.193 -4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.432 -0.249 -4.197 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.434 -1.436 -2.908 1.00 0.00 H new ATOM 370 N LEU A 26 8.643 -0.957 -4.053 1.00 0.00 N ATOM 371 CA LEU A 26 7.334 -0.800 -3.427 1.00 0.00 C ATOM 372 C LEU A 26 6.243 -1.469 -4.254 1.00 0.00 C ATOM 373 O LEU A 26 5.351 -2.119 -3.710 1.00 0.00 O ATOM 374 CB LEU A 26 7.007 0.680 -3.229 1.00 0.00 C ATOM 375 CG LEU A 26 6.885 1.499 -4.515 1.00 0.00 C ATOM 376 CD1 LEU A 26 5.430 1.595 -4.950 1.00 0.00 C ATOM 377 CD2 LEU A 26 7.481 2.883 -4.313 1.00 0.00 C ATOM 0 H LEU A 26 9.029 -0.099 -4.446 1.00 0.00 H new ATOM 0 HA LEU A 26 7.372 -1.288 -2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.070 0.758 -2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.782 1.126 -2.605 1.00 0.00 H new ATOM 0 HG LEU A 26 7.442 0.996 -5.305 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.362 2.181 -5.866 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.037 0.594 -5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.847 2.079 -4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.389 3.457 -5.235 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.948 3.395 -3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.534 2.790 -4.047 1.00 0.00 H new ATOM 389 N ARG A 27 6.309 -1.300 -5.571 1.00 0.00 N ATOM 390 CA ARG A 27 5.321 -1.899 -6.458 1.00 0.00 C ATOM 391 C ARG A 27 5.238 -3.404 -6.225 1.00 0.00 C ATOM 392 O ARG A 27 4.156 -3.990 -6.256 1.00 0.00 O ATOM 393 CB ARG A 27 5.665 -1.607 -7.922 1.00 0.00 C ATOM 394 CG ARG A 27 6.911 -2.322 -8.414 1.00 0.00 C ATOM 395 CD ARG A 27 6.573 -3.662 -9.048 1.00 0.00 C ATOM 396 NE ARG A 27 7.012 -3.735 -10.438 1.00 0.00 N ATOM 397 CZ ARG A 27 6.997 -4.853 -11.158 1.00 0.00 C ATOM 398 NH1 ARG A 27 6.563 -5.985 -10.621 1.00 0.00 N ATOM 399 NH2 ARG A 27 7.414 -4.838 -12.417 1.00 0.00 N ATOM 0 H ARG A 27 7.031 -0.757 -6.044 1.00 0.00 H new ATOM 0 HA ARG A 27 4.349 -1.458 -6.236 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.821 -1.896 -8.548 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.801 -0.533 -8.046 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.428 -1.695 -9.140 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.596 -2.476 -7.580 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.043 -4.462 -8.477 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.496 -3.825 -8.999 1.00 0.00 H new ATOM 0 HE ARG A 27 7.349 -2.881 -10.882 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.240 -6.000 -9.654 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.552 -6.841 -11.175 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.747 -3.968 -12.834 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.402 -5.696 -12.968 1.00 0.00 H new ATOM 413 N SER A 28 6.391 -4.022 -5.986 1.00 0.00 N ATOM 414 CA SER A 28 6.454 -5.455 -5.724 1.00 0.00 C ATOM 415 C SER A 28 5.724 -5.803 -4.431 1.00 0.00 C ATOM 416 O SER A 28 5.063 -6.837 -4.339 1.00 0.00 O ATOM 417 CB SER A 28 7.911 -5.915 -5.640 1.00 0.00 C ATOM 418 OG SER A 28 8.197 -6.889 -6.629 1.00 0.00 O ATOM 0 H SER A 28 7.296 -3.551 -5.969 1.00 0.00 H new ATOM 0 HA SER A 28 5.963 -5.973 -6.548 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.574 -5.059 -5.766 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.109 -6.328 -4.651 1.00 0.00 H new ATOM 0 HG SER A 28 9.134 -7.165 -6.555 1.00 0.00 H new ATOM 424 N LEU A 29 5.850 -4.933 -3.432 1.00 0.00 N ATOM 425 CA LEU A 29 5.205 -5.151 -2.143 1.00 0.00 C ATOM 426 C LEU A 29 3.703 -5.339 -2.316 1.00 0.00 C ATOM 427 O LEU A 29 3.140 -6.348 -1.889 1.00 0.00 O ATOM 428 CB LEU A 29 5.479 -3.975 -1.203 1.00 0.00 C ATOM 429 CG LEU A 29 4.641 -3.958 0.077 1.00 0.00 C ATOM 430 CD1 LEU A 29 5.100 -5.051 1.030 1.00 0.00 C ATOM 431 CD2 LEU A 29 4.717 -2.594 0.746 1.00 0.00 C ATOM 0 H LEU A 29 6.393 -4.071 -3.492 1.00 0.00 H new ATOM 0 HA LEU A 29 5.621 -6.058 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.534 -3.988 -0.928 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.303 -3.047 -1.747 1.00 0.00 H new ATOM 0 HG LEU A 29 3.602 -4.151 -0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.493 -5.024 1.935 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.991 -6.023 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.146 -4.891 1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.115 -2.600 1.655 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.753 -2.370 0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.337 -1.833 0.065 1.00 0.00 H new ATOM 443 N PHE A 30 3.057 -4.365 -2.951 1.00 0.00 N ATOM 444 CA PHE A 30 1.621 -4.433 -3.191 1.00 0.00 C ATOM 445 C PHE A 30 1.245 -5.770 -3.820 1.00 0.00 C ATOM 446 O PHE A 30 0.307 -6.434 -3.379 1.00 0.00 O ATOM 447 CB PHE A 30 1.177 -3.282 -4.099 1.00 0.00 C ATOM 448 CG PHE A 30 1.617 -1.926 -3.617 1.00 0.00 C ATOM 449 CD1 PHE A 30 1.803 -1.680 -2.265 1.00 0.00 C ATOM 450 CD2 PHE A 30 1.839 -0.897 -4.517 1.00 0.00 C ATOM 451 CE1 PHE A 30 2.206 -0.435 -1.822 1.00 0.00 C ATOM 452 CE2 PHE A 30 2.242 0.350 -4.079 1.00 0.00 C ATOM 453 CZ PHE A 30 2.426 0.582 -2.730 1.00 0.00 C ATOM 0 H PHE A 30 3.505 -3.521 -3.308 1.00 0.00 H new ATOM 0 HA PHE A 30 1.109 -4.343 -2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.573 -3.448 -5.101 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.090 -3.294 -4.180 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.631 -2.471 -1.550 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.695 -1.071 -5.573 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.349 -0.257 -0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.413 1.143 -4.792 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.741 1.556 -2.386 1.00 0.00 H new ATOM 463 N SER A 31 1.993 -6.164 -4.845 1.00 0.00 N ATOM 464 CA SER A 31 1.757 -7.435 -5.516 1.00 0.00 C ATOM 465 C SER A 31 1.958 -8.595 -4.547 1.00 0.00 C ATOM 466 O SER A 31 1.085 -9.449 -4.394 1.00 0.00 O ATOM 467 CB SER A 31 2.694 -7.588 -6.714 1.00 0.00 C ATOM 468 OG SER A 31 2.280 -8.651 -7.555 1.00 0.00 O ATOM 0 H SER A 31 2.767 -5.621 -5.228 1.00 0.00 H new ATOM 0 HA SER A 31 0.727 -7.448 -5.871 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.717 -6.658 -7.283 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.710 -7.772 -6.364 1.00 0.00 H new ATOM 0 HG SER A 31 2.895 -8.726 -8.314 1.00 0.00 H new ATOM 474 N ARG A 32 3.113 -8.612 -3.888 1.00 0.00 N ATOM 475 CA ARG A 32 3.425 -9.656 -2.920 1.00 0.00 C ATOM 476 C ARG A 32 2.316 -9.770 -1.881 1.00 0.00 C ATOM 477 O ARG A 32 2.031 -10.856 -1.376 1.00 0.00 O ATOM 478 CB ARG A 32 4.758 -9.361 -2.230 1.00 0.00 C ATOM 479 CG ARG A 32 5.964 -9.527 -3.140 1.00 0.00 C ATOM 480 CD ARG A 32 7.211 -8.908 -2.532 1.00 0.00 C ATOM 481 NE ARG A 32 8.381 -9.077 -3.390 1.00 0.00 N ATOM 482 CZ ARG A 32 8.995 -10.241 -3.578 1.00 0.00 C ATOM 483 NH1 ARG A 32 8.552 -11.333 -2.970 1.00 0.00 N ATOM 484 NH2 ARG A 32 10.053 -10.313 -4.374 1.00 0.00 N ATOM 0 H ARG A 32 3.847 -7.914 -4.007 1.00 0.00 H new ATOM 0 HA ARG A 32 3.505 -10.604 -3.452 1.00 0.00 H new ATOM 0 HB2 ARG A 32 4.741 -8.341 -1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 32 4.867 -10.023 -1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.137 -10.587 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.760 -9.063 -4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.040 -7.846 -2.358 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.405 -9.363 -1.561 1.00 0.00 H new ATOM 0 HE ARG A 32 8.747 -8.256 -3.872 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.739 -11.281 -2.357 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.025 -12.225 -3.116 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.397 -9.475 -4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.523 -11.207 -4.518 1.00 0.00 H new ATOM 498 N ALA A 33 1.681 -8.642 -1.582 1.00 0.00 N ATOM 499 CA ALA A 33 0.591 -8.609 -0.614 1.00 0.00 C ATOM 500 C ALA A 33 -0.723 -9.052 -1.253 1.00 0.00 C ATOM 501 O ALA A 33 -1.654 -9.460 -0.559 1.00 0.00 O ATOM 502 CB ALA A 33 0.451 -7.213 -0.025 1.00 0.00 C ATOM 0 H ALA A 33 1.903 -7.737 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 33 0.828 -9.307 0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.366 -7.203 0.696 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.379 -6.934 0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.240 -6.501 -0.823 1.00 0.00 H new ATOM 508 N GLY A 34 -0.790 -8.977 -2.581 1.00 0.00 N ATOM 509 CA GLY A 34 -1.993 -9.379 -3.286 1.00 0.00 C ATOM 510 C GLY A 34 -2.823 -8.199 -3.761 1.00 0.00 C ATOM 511 O GLY A 34 -3.966 -8.371 -4.185 1.00 0.00 O ATOM 0 H GLY A 34 -0.033 -8.645 -3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.717 -9.992 -4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.600 -10.003 -2.631 1.00 0.00 H new ATOM 515 N ILE A 35 -2.254 -6.998 -3.687 1.00 0.00 N ATOM 516 CA ILE A 35 -2.956 -5.795 -4.116 1.00 0.00 C ATOM 517 C ILE A 35 -2.765 -5.546 -5.608 1.00 0.00 C ATOM 518 O ILE A 35 -1.641 -5.371 -6.079 1.00 0.00 O ATOM 519 CB ILE A 35 -2.478 -4.556 -3.336 1.00 0.00 C ATOM 520 CG1 ILE A 35 -2.527 -4.825 -1.831 1.00 0.00 C ATOM 521 CG2 ILE A 35 -3.328 -3.345 -3.691 1.00 0.00 C ATOM 522 CD1 ILE A 35 -1.727 -3.837 -1.012 1.00 0.00 C ATOM 0 H ILE A 35 -1.311 -6.834 -3.335 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.014 -5.959 -3.911 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.446 -4.345 -3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.565 -4.802 -1.500 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.153 -5.831 -1.638 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.977 -2.478 -3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.247 -3.144 -4.759 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.369 -3.544 -3.437 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.808 -4.090 0.045 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.681 -3.876 -1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.114 -2.831 -1.175 1.00 0.00 H new ATOM 534 N SER A 36 -3.870 -5.523 -6.346 1.00 0.00 N ATOM 535 CA SER A 36 -3.822 -5.280 -7.783 1.00 0.00 C ATOM 536 C SER A 36 -3.854 -3.784 -8.077 1.00 0.00 C ATOM 537 O SER A 36 -4.264 -2.986 -7.234 1.00 0.00 O ATOM 538 CB SER A 36 -4.995 -5.975 -8.479 1.00 0.00 C ATOM 539 OG SER A 36 -6.215 -5.307 -8.209 1.00 0.00 O ATOM 0 H SER A 36 -4.808 -5.669 -5.973 1.00 0.00 H new ATOM 0 HA SER A 36 -2.888 -5.690 -8.168 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.821 -6.000 -9.555 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.061 -7.010 -8.142 1.00 0.00 H new ATOM 0 HG SER A 36 -6.949 -5.769 -8.666 1.00 0.00 H new ATOM 545 N GLU A 37 -3.419 -3.409 -9.275 1.00 0.00 N ATOM 546 CA GLU A 37 -3.402 -2.007 -9.672 1.00 0.00 C ATOM 547 C GLU A 37 -4.767 -1.366 -9.446 1.00 0.00 C ATOM 548 O GLU A 37 -4.870 -0.155 -9.248 1.00 0.00 O ATOM 549 CB GLU A 37 -2.998 -1.873 -11.141 1.00 0.00 C ATOM 550 CG GLU A 37 -1.540 -1.491 -11.335 1.00 0.00 C ATOM 551 CD GLU A 37 -0.848 -2.340 -12.383 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.429 -3.469 -12.050 1.00 0.00 O ATOM 553 OE2 GLU A 37 -0.722 -1.876 -13.535 1.00 0.00 O ATOM 0 H GLU A 37 -3.075 -4.054 -9.986 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.668 -1.488 -9.055 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.189 -2.818 -11.650 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.629 -1.122 -11.616 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.479 -0.442 -11.625 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.013 -1.591 -10.386 1.00 0.00 H new ATOM 560 N ALA A 38 -5.811 -2.188 -9.467 1.00 0.00 N ATOM 561 CA ALA A 38 -7.168 -1.703 -9.252 1.00 0.00 C ATOM 562 C ALA A 38 -7.268 -0.940 -7.936 1.00 0.00 C ATOM 563 O ALA A 38 -7.857 0.139 -7.874 1.00 0.00 O ATOM 564 CB ALA A 38 -8.153 -2.861 -9.274 1.00 0.00 C ATOM 0 H ALA A 38 -5.743 -3.192 -9.631 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.419 -1.017 -10.061 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.162 -2.483 -9.112 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.104 -3.362 -10.241 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.900 -3.569 -8.485 1.00 0.00 H new ATOM 570 N GLN A 39 -6.682 -1.507 -6.886 1.00 0.00 N ATOM 571 CA GLN A 39 -6.697 -0.879 -5.570 1.00 0.00 C ATOM 572 C GLN A 39 -5.663 0.240 -5.493 1.00 0.00 C ATOM 573 O GLN A 39 -5.839 1.212 -4.759 1.00 0.00 O ATOM 574 CB GLN A 39 -6.423 -1.918 -4.482 1.00 0.00 C ATOM 575 CG GLN A 39 -7.641 -2.750 -4.118 1.00 0.00 C ATOM 576 CD GLN A 39 -7.323 -3.844 -3.117 1.00 0.00 C ATOM 577 OE1 GLN A 39 -7.961 -3.948 -2.070 1.00 0.00 O ATOM 578 NE2 GLN A 39 -6.331 -4.667 -3.436 1.00 0.00 N ATOM 0 H GLN A 39 -6.191 -2.400 -6.921 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.686 -0.450 -5.410 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -5.626 -2.582 -4.817 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.060 -1.410 -3.589 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.411 -2.098 -3.706 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.053 -3.199 -5.022 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.829 -4.544 -4.315 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.071 -5.422 -2.802 1.00 0.00 H new ATOM 587 N LEU A 40 -4.588 0.100 -6.261 1.00 0.00 N ATOM 588 CA LEU A 40 -3.534 1.106 -6.285 1.00 0.00 C ATOM 589 C LEU A 40 -4.022 2.375 -6.975 1.00 0.00 C ATOM 590 O LEU A 40 -3.544 3.473 -6.691 1.00 0.00 O ATOM 591 CB LEU A 40 -2.297 0.563 -7.003 1.00 0.00 C ATOM 592 CG LEU A 40 -1.550 -0.546 -6.259 1.00 0.00 C ATOM 593 CD1 LEU A 40 -0.489 -1.167 -7.156 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.924 -0.005 -4.982 1.00 0.00 C ATOM 0 H LEU A 40 -4.424 -0.699 -6.874 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.267 1.348 -5.256 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.600 0.184 -7.979 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.608 1.388 -7.181 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.266 -1.322 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.033 -1.954 -6.611 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.964 -1.591 -8.041 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.225 -0.401 -7.459 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.397 -0.808 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.221 0.790 -5.230 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.705 0.391 -4.333 1.00 0.00 H new ATOM 606 N THR A 41 -4.987 2.216 -7.874 1.00 0.00 N ATOM 607 CA THR A 41 -5.553 3.347 -8.598 1.00 0.00 C ATOM 608 C THR A 41 -6.844 3.844 -7.943 1.00 0.00 C ATOM 609 O THR A 41 -7.419 4.843 -8.375 1.00 0.00 O ATOM 610 CB THR A 41 -5.825 2.953 -10.051 1.00 0.00 C ATOM 611 OG1 THR A 41 -6.887 2.019 -10.126 1.00 0.00 O ATOM 612 CG2 THR A 41 -4.624 2.341 -10.739 1.00 0.00 C ATOM 0 H THR A 41 -5.394 1.313 -8.119 1.00 0.00 H new ATOM 0 HA THR A 41 -4.827 4.160 -8.569 1.00 0.00 H new ATOM 0 HB THR A 41 -6.080 3.882 -10.561 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.976 1.556 -9.267 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.885 2.084 -11.766 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.802 3.057 -10.741 1.00 0.00 H new ATOM 0 HG23 THR A 41 -4.319 1.440 -10.206 1.00 0.00 H new ATOM 620 N ASP A 42 -7.296 3.151 -6.897 1.00 0.00 N ATOM 621 CA ASP A 42 -8.513 3.540 -6.195 1.00 0.00 C ATOM 622 C ASP A 42 -8.223 4.640 -5.177 1.00 0.00 C ATOM 623 O ASP A 42 -7.366 4.484 -4.309 1.00 0.00 O ATOM 624 CB ASP A 42 -9.129 2.329 -5.491 1.00 0.00 C ATOM 625 CG ASP A 42 -10.531 2.606 -4.986 1.00 0.00 C ATOM 626 OD1 ASP A 42 -10.731 3.653 -4.335 1.00 0.00 O ATOM 627 OD2 ASP A 42 -11.428 1.776 -5.241 1.00 0.00 O ATOM 0 H ASP A 42 -6.838 2.321 -6.521 1.00 0.00 H new ATOM 0 HA ASP A 42 -9.221 3.924 -6.929 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -9.154 1.485 -6.181 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -8.495 2.038 -4.654 1.00 0.00 H new ATOM 632 N ALA A 43 -8.939 5.753 -5.296 1.00 0.00 N ATOM 633 CA ALA A 43 -8.755 6.882 -4.391 1.00 0.00 C ATOM 634 C ALA A 43 -8.826 6.443 -2.930 1.00 0.00 C ATOM 635 O ALA A 43 -8.062 6.922 -2.092 1.00 0.00 O ATOM 636 CB ALA A 43 -9.796 7.955 -4.672 1.00 0.00 C ATOM 0 H ALA A 43 -9.652 5.898 -6.011 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.762 7.295 -4.567 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.648 8.793 -3.990 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.693 8.302 -5.700 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.794 7.541 -4.527 1.00 0.00 H new ATOM 642 N GLU A 44 -9.752 5.538 -2.631 1.00 0.00 N ATOM 643 CA GLU A 44 -9.936 5.053 -1.268 1.00 0.00 C ATOM 644 C GLU A 44 -8.801 4.126 -0.842 1.00 0.00 C ATOM 645 O GLU A 44 -8.112 4.386 0.144 1.00 0.00 O ATOM 646 CB GLU A 44 -11.274 4.323 -1.144 1.00 0.00 C ATOM 647 CG GLU A 44 -11.491 3.679 0.214 1.00 0.00 C ATOM 648 CD GLU A 44 -12.832 2.981 0.323 1.00 0.00 C ATOM 649 OE1 GLU A 44 -13.618 3.052 -0.645 1.00 0.00 O ATOM 650 OE2 GLU A 44 -13.096 2.363 1.375 1.00 0.00 O ATOM 0 H GLU A 44 -10.387 5.125 -3.314 1.00 0.00 H new ATOM 0 HA GLU A 44 -9.930 5.919 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.082 5.028 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.332 3.555 -1.915 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.695 2.959 0.401 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.419 4.442 0.989 1.00 0.00 H new ATOM 657 N THR A 45 -8.619 3.037 -1.582 1.00 0.00 N ATOM 658 CA THR A 45 -7.588 2.057 -1.259 1.00 0.00 C ATOM 659 C THR A 45 -6.191 2.646 -1.425 1.00 0.00 C ATOM 660 O THR A 45 -5.271 2.298 -0.689 1.00 0.00 O ATOM 661 CB THR A 45 -7.740 0.819 -2.145 1.00 0.00 C ATOM 662 OG1 THR A 45 -9.099 0.611 -2.484 1.00 0.00 O ATOM 663 CG2 THR A 45 -7.227 -0.448 -1.498 1.00 0.00 C ATOM 0 H THR A 45 -9.172 2.811 -2.409 1.00 0.00 H new ATOM 0 HA THR A 45 -7.714 1.771 -0.215 1.00 0.00 H new ATOM 0 HB THR A 45 -7.138 1.022 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.176 -0.184 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 45 -7.365 -1.287 -2.180 1.00 0.00 H new ATOM 0 HG22 THR A 45 -6.167 -0.337 -1.270 1.00 0.00 H new ATOM 0 HG23 THR A 45 -7.779 -0.635 -0.577 1.00 0.00 H new ATOM 671 N SER A 46 -6.031 3.539 -2.391 1.00 0.00 N ATOM 672 CA SER A 46 -4.738 4.168 -2.625 1.00 0.00 C ATOM 673 C SER A 46 -4.268 4.901 -1.374 1.00 0.00 C ATOM 674 O SER A 46 -3.086 4.877 -1.036 1.00 0.00 O ATOM 675 CB SER A 46 -4.821 5.140 -3.803 1.00 0.00 C ATOM 676 OG SER A 46 -5.675 6.230 -3.508 1.00 0.00 O ATOM 0 H SER A 46 -6.773 3.843 -3.021 1.00 0.00 H new ATOM 0 HA SER A 46 -4.016 3.388 -2.866 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.824 5.510 -4.043 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.188 4.616 -4.685 1.00 0.00 H new ATOM 0 HG SER A 46 -6.606 5.923 -3.496 1.00 0.00 H new ATOM 682 N LYS A 47 -5.209 5.550 -0.692 1.00 0.00 N ATOM 683 CA LYS A 47 -4.908 6.295 0.525 1.00 0.00 C ATOM 684 C LYS A 47 -4.377 5.380 1.626 1.00 0.00 C ATOM 685 O LYS A 47 -3.303 5.618 2.179 1.00 0.00 O ATOM 686 CB LYS A 47 -6.162 7.028 1.008 1.00 0.00 C ATOM 687 CG LYS A 47 -5.879 8.171 1.952 1.00 0.00 C ATOM 688 CD LYS A 47 -5.243 7.663 3.215 1.00 0.00 C ATOM 689 CE LYS A 47 -5.281 8.704 4.321 1.00 0.00 C ATOM 690 NZ LYS A 47 -6.456 8.523 5.217 1.00 0.00 N ATOM 0 H LYS A 47 -6.192 5.574 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.129 7.021 0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -6.703 7.410 0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.819 6.314 1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.220 8.894 1.471 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.806 8.693 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.759 6.762 3.546 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.209 7.383 3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.365 8.643 4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.311 9.700 3.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.444 9.253 5.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.332 8.607 4.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.414 7.582 5.658 1.00 0.00 H new ATOM 704 N LEU A 48 -5.136 4.340 1.952 1.00 0.00 N ATOM 705 CA LEU A 48 -4.740 3.418 3.010 1.00 0.00 C ATOM 706 C LEU A 48 -3.443 2.697 2.652 1.00 0.00 C ATOM 707 O LEU A 48 -2.652 2.356 3.531 1.00 0.00 O ATOM 708 CB LEU A 48 -5.857 2.406 3.289 1.00 0.00 C ATOM 709 CG LEU A 48 -5.965 1.251 2.291 1.00 0.00 C ATOM 710 CD1 LEU A 48 -4.929 0.182 2.592 1.00 0.00 C ATOM 711 CD2 LEU A 48 -7.365 0.657 2.313 1.00 0.00 C ATOM 0 H LEU A 48 -6.023 4.115 1.502 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.565 4.000 3.915 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.705 1.990 4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.808 2.937 3.307 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.771 1.643 1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.024 -0.630 1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.930 0.614 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.089 -0.206 3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.424 -0.163 1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.586 0.283 3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.090 1.425 2.045 1.00 0.00 H new ATOM 723 N ILE A 49 -3.224 2.474 1.359 1.00 0.00 N ATOM 724 CA ILE A 49 -2.013 1.802 0.900 1.00 0.00 C ATOM 725 C ILE A 49 -0.777 2.684 1.093 1.00 0.00 C ATOM 726 O ILE A 49 0.127 2.334 1.848 1.00 0.00 O ATOM 727 CB ILE A 49 -2.125 1.378 -0.582 1.00 0.00 C ATOM 728 CG1 ILE A 49 -3.236 0.340 -0.746 1.00 0.00 C ATOM 729 CG2 ILE A 49 -0.804 0.814 -1.095 1.00 0.00 C ATOM 730 CD1 ILE A 49 -3.766 0.241 -2.159 1.00 0.00 C ATOM 0 H ILE A 49 -3.866 2.747 0.615 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.901 0.905 1.509 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.367 2.263 -1.171 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.859 -0.635 -0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.058 0.590 -0.075 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.913 0.524 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.026 1.573 -1.008 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.527 -0.059 -0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.551 -0.514 -2.201 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -4.173 1.205 -2.463 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -2.956 -0.039 -2.833 1.00 0.00 H new ATOM 742 N TYR A 50 -0.724 3.816 0.394 1.00 0.00 N ATOM 743 CA TYR A 50 0.433 4.700 0.495 1.00 0.00 C ATOM 744 C TYR A 50 0.700 5.054 1.959 1.00 0.00 C ATOM 745 O TYR A 50 1.849 5.093 2.399 1.00 0.00 O ATOM 746 CB TYR A 50 0.250 5.962 -0.372 1.00 0.00 C ATOM 747 CG TYR A 50 -0.369 7.155 0.329 1.00 0.00 C ATOM 748 CD1 TYR A 50 -1.722 7.189 0.636 1.00 0.00 C ATOM 749 CD2 TYR A 50 0.407 8.257 0.664 1.00 0.00 C ATOM 750 CE1 TYR A 50 -2.282 8.285 1.268 1.00 0.00 C ATOM 751 CE2 TYR A 50 -0.144 9.355 1.295 1.00 0.00 C ATOM 752 CZ TYR A 50 -1.489 9.364 1.595 1.00 0.00 C ATOM 753 OH TYR A 50 -2.042 10.455 2.224 1.00 0.00 O ATOM 0 H TYR A 50 -1.456 4.138 -0.239 1.00 0.00 H new ATOM 0 HA TYR A 50 1.306 4.174 0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.224 6.258 -0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.372 5.705 -1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.347 6.347 0.378 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.461 8.255 0.427 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.336 8.295 1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.476 10.202 1.552 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.299 11.123 1.555 1.00 0.00 H new ATOM 763 N ASP A 51 -0.373 5.285 2.711 1.00 0.00 N ATOM 764 CA ASP A 51 -0.259 5.607 4.128 1.00 0.00 C ATOM 765 C ASP A 51 0.519 4.524 4.867 1.00 0.00 C ATOM 766 O ASP A 51 1.247 4.810 5.818 1.00 0.00 O ATOM 767 CB ASP A 51 -1.646 5.773 4.751 1.00 0.00 C ATOM 768 CG ASP A 51 -2.049 7.229 4.881 1.00 0.00 C ATOM 769 OD1 ASP A 51 -1.693 8.026 3.987 1.00 0.00 O ATOM 770 OD2 ASP A 51 -2.719 7.573 5.877 1.00 0.00 O ATOM 0 H ASP A 51 -1.331 5.255 2.361 1.00 0.00 H new ATOM 0 HA ASP A 51 0.284 6.548 4.220 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.381 5.248 4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.658 5.306 5.736 1.00 0.00 H new ATOM 775 N PHE A 52 0.366 3.278 4.423 1.00 0.00 N ATOM 776 CA PHE A 52 1.075 2.164 5.040 1.00 0.00 C ATOM 777 C PHE A 52 2.576 2.323 4.836 1.00 0.00 C ATOM 778 O PHE A 52 3.376 1.919 5.679 1.00 0.00 O ATOM 779 CB PHE A 52 0.593 0.828 4.460 1.00 0.00 C ATOM 780 CG PHE A 52 1.443 -0.350 4.848 1.00 0.00 C ATOM 781 CD1 PHE A 52 2.573 -0.674 4.115 1.00 0.00 C ATOM 782 CD2 PHE A 52 1.110 -1.132 5.942 1.00 0.00 C ATOM 783 CE1 PHE A 52 3.357 -1.757 4.466 1.00 0.00 C ATOM 784 CE2 PHE A 52 1.890 -2.216 6.298 1.00 0.00 C ATOM 785 CZ PHE A 52 3.015 -2.529 5.559 1.00 0.00 C ATOM 0 H PHE A 52 -0.239 3.018 3.644 1.00 0.00 H new ATOM 0 HA PHE A 52 0.864 2.166 6.109 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.430 0.649 4.790 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.569 0.903 3.373 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.845 -0.073 3.259 1.00 0.00 H new ATOM 0 HD2 PHE A 52 0.232 -0.892 6.523 1.00 0.00 H new ATOM 0 HE1 PHE A 52 4.236 -1.999 3.886 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.620 -2.818 7.153 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.626 -3.376 5.836 1.00 0.00 H new ATOM 795 N ILE A 53 2.949 2.925 3.713 1.00 0.00 N ATOM 796 CA ILE A 53 4.352 3.171 3.416 1.00 0.00 C ATOM 797 C ILE A 53 4.958 4.088 4.471 1.00 0.00 C ATOM 798 O ILE A 53 6.147 4.003 4.777 1.00 0.00 O ATOM 799 CB ILE A 53 4.531 3.801 2.023 1.00 0.00 C ATOM 800 CG1 ILE A 53 3.944 2.878 0.952 1.00 0.00 C ATOM 801 CG2 ILE A 53 6.002 4.076 1.746 1.00 0.00 C ATOM 802 CD1 ILE A 53 4.205 3.347 -0.461 1.00 0.00 C ATOM 0 H ILE A 53 2.301 3.250 2.996 1.00 0.00 H new ATOM 0 HA ILE A 53 4.866 2.210 3.426 1.00 0.00 H new ATOM 0 HB ILE A 53 3.998 4.751 1.996 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.361 1.879 1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.868 2.796 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.109 4.521 0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.391 4.763 2.497 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.561 3.141 1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.760 2.644 -1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.763 4.333 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.280 3.402 -0.633 1.00 0.00 H new ATOM 814 N GLU A 54 4.120 4.950 5.040 1.00 0.00 N ATOM 815 CA GLU A 54 4.558 5.864 6.084 1.00 0.00 C ATOM 816 C GLU A 54 4.894 5.093 7.355 1.00 0.00 C ATOM 817 O GLU A 54 5.893 5.374 8.019 1.00 0.00 O ATOM 818 CB GLU A 54 3.474 6.904 6.370 1.00 0.00 C ATOM 819 CG GLU A 54 3.972 8.338 6.288 1.00 0.00 C ATOM 820 CD GLU A 54 2.858 9.330 6.015 1.00 0.00 C ATOM 821 OE1 GLU A 54 1.710 8.890 5.801 1.00 0.00 O ATOM 822 OE2 GLU A 54 3.136 10.548 6.014 1.00 0.00 O ATOM 0 H GLU A 54 3.134 5.033 4.794 1.00 0.00 H new ATOM 0 HA GLU A 54 5.454 6.379 5.739 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.657 6.770 5.661 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.065 6.726 7.364 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.466 8.601 7.224 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.721 8.414 5.500 1.00 0.00 H new ATOM 829 N ASP A 55 4.063 4.106 7.678 1.00 0.00 N ATOM 830 CA ASP A 55 4.286 3.278 8.858 1.00 0.00 C ATOM 831 C ASP A 55 5.561 2.452 8.697 1.00 0.00 C ATOM 832 O ASP A 55 6.207 2.087 9.679 1.00 0.00 O ATOM 833 CB ASP A 55 3.074 2.365 9.115 1.00 0.00 C ATOM 834 CG ASP A 55 3.035 1.142 8.214 1.00 0.00 C ATOM 835 OD1 ASP A 55 3.992 0.340 8.257 1.00 0.00 O ATOM 836 OD2 ASP A 55 2.041 0.979 7.477 1.00 0.00 O ATOM 0 H ASP A 55 3.231 3.861 7.141 1.00 0.00 H new ATOM 0 HA ASP A 55 4.408 3.932 9.721 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.088 2.040 10.155 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.159 2.940 8.973 1.00 0.00 H new ATOM 841 N GLN A 56 5.917 2.171 7.446 1.00 0.00 N ATOM 842 CA GLN A 56 7.113 1.395 7.143 1.00 0.00 C ATOM 843 C GLN A 56 8.354 2.284 7.067 1.00 0.00 C ATOM 844 O GLN A 56 9.412 1.842 6.620 1.00 0.00 O ATOM 845 CB GLN A 56 6.931 0.650 5.819 1.00 0.00 C ATOM 846 CG GLN A 56 5.989 -0.539 5.915 1.00 0.00 C ATOM 847 CD GLN A 56 6.288 -1.426 7.108 1.00 0.00 C ATOM 848 OE1 GLN A 56 5.380 -1.979 7.729 1.00 0.00 O ATOM 849 NE2 GLN A 56 7.568 -1.568 7.434 1.00 0.00 N ATOM 0 H GLN A 56 5.392 2.471 6.625 1.00 0.00 H new ATOM 0 HA GLN A 56 7.259 0.678 7.951 1.00 0.00 H new ATOM 0 HB2 GLN A 56 6.551 1.345 5.070 1.00 0.00 H new ATOM 0 HB3 GLN A 56 7.904 0.305 5.469 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.962 -0.180 5.983 1.00 0.00 H new ATOM 0 HG3 GLN A 56 6.061 -1.129 5.001 1.00 0.00 H new ATOM 0 HE21 GLN A 56 8.288 -1.091 6.892 1.00 0.00 H new ATOM 0 HE22 GLN A 56 7.830 -2.154 8.227 1.00 0.00 H new ATOM 858 N GLY A 57 8.225 3.536 7.504 1.00 0.00 N ATOM 859 CA GLY A 57 9.350 4.452 7.463 1.00 0.00 C ATOM 860 C GLY A 57 9.346 5.321 6.220 1.00 0.00 C ATOM 861 O GLY A 57 10.373 5.892 5.851 1.00 0.00 O ATOM 0 H GLY A 57 7.364 3.929 7.884 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.329 5.089 8.348 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.279 3.883 7.502 1.00 0.00 H new ATOM 865 N GLY A 58 8.189 5.424 5.574 1.00 0.00 N ATOM 866 CA GLY A 58 8.076 6.236 4.378 1.00 0.00 C ATOM 867 C GLY A 58 8.573 5.520 3.138 1.00 0.00 C ATOM 868 O GLY A 58 9.208 4.469 3.230 1.00 0.00 O ATOM 0 H GLY A 58 7.327 4.959 5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 58 7.034 6.522 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 58 8.644 7.157 4.513 1.00 0.00 H new ATOM 872 N LEU A 59 8.284 6.093 1.975 1.00 0.00 N ATOM 873 CA LEU A 59 8.702 5.511 0.706 1.00 0.00 C ATOM 874 C LEU A 59 10.184 5.146 0.728 1.00 0.00 C ATOM 875 O LEU A 59 10.589 4.122 0.177 1.00 0.00 O ATOM 876 CB LEU A 59 8.425 6.489 -0.438 1.00 0.00 C ATOM 877 CG LEU A 59 9.037 6.097 -1.783 1.00 0.00 C ATOM 878 CD1 LEU A 59 8.353 4.858 -2.337 1.00 0.00 C ATOM 879 CD2 LEU A 59 8.942 7.250 -2.771 1.00 0.00 C ATOM 0 H LEU A 59 7.760 6.963 1.885 1.00 0.00 H new ATOM 0 HA LEU A 59 8.127 4.598 0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 59 7.346 6.586 -0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 59 8.803 7.472 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 59 10.091 5.867 -1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 59 8.801 4.593 -3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.476 4.031 -1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.291 5.060 -2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 59 9.383 6.951 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 59 7.895 7.514 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.480 8.112 -2.377 1.00 0.00 H new ATOM 891 N GLU A 60 10.987 5.990 1.366 1.00 0.00 N ATOM 892 CA GLU A 60 12.425 5.761 1.449 1.00 0.00 C ATOM 893 C GLU A 60 12.734 4.496 2.243 1.00 0.00 C ATOM 894 O GLU A 60 13.679 3.771 1.932 1.00 0.00 O ATOM 895 CB GLU A 60 13.113 6.963 2.100 1.00 0.00 C ATOM 896 CG GLU A 60 13.236 8.166 1.181 1.00 0.00 C ATOM 897 CD GLU A 60 14.373 8.027 0.188 1.00 0.00 C ATOM 898 OE1 GLU A 60 14.152 7.432 -0.888 1.00 0.00 O ATOM 899 OE2 GLU A 60 15.484 8.514 0.485 1.00 0.00 O ATOM 0 H GLU A 60 10.667 6.838 1.833 1.00 0.00 H new ATOM 0 HA GLU A 60 12.805 5.632 0.436 1.00 0.00 H new ATOM 0 HB2 GLU A 60 12.554 7.252 2.990 1.00 0.00 H new ATOM 0 HB3 GLU A 60 14.108 6.666 2.431 1.00 0.00 H new ATOM 0 HG2 GLU A 60 12.300 8.302 0.639 1.00 0.00 H new ATOM 0 HG3 GLU A 60 13.390 9.063 1.781 1.00 0.00 H new ATOM 906 N ALA A 61 11.935 4.240 3.273 1.00 0.00 N ATOM 907 CA ALA A 61 12.130 3.071 4.121 1.00 0.00 C ATOM 908 C ALA A 61 11.717 1.787 3.407 1.00 0.00 C ATOM 909 O ALA A 61 12.322 0.734 3.610 1.00 0.00 O ATOM 910 CB ALA A 61 11.356 3.226 5.418 1.00 0.00 C ATOM 0 H ALA A 61 11.145 4.827 3.541 1.00 0.00 H new ATOM 0 HA ALA A 61 13.193 2.998 4.348 1.00 0.00 H new ATOM 0 HB1 ALA A 61 11.511 2.346 6.042 1.00 0.00 H new ATOM 0 HB2 ALA A 61 11.707 4.112 5.947 1.00 0.00 H new ATOM 0 HB3 ALA A 61 10.294 3.332 5.197 1.00 0.00 H new ATOM 916 N VAL A 62 10.683 1.877 2.576 1.00 0.00 N ATOM 917 CA VAL A 62 10.199 0.713 1.843 1.00 0.00 C ATOM 918 C VAL A 62 11.244 0.233 0.844 1.00 0.00 C ATOM 919 O VAL A 62 11.616 -0.940 0.835 1.00 0.00 O ATOM 920 CB VAL A 62 8.881 1.010 1.107 1.00 0.00 C ATOM 921 CG1 VAL A 62 8.305 -0.265 0.509 1.00 0.00 C ATOM 922 CG2 VAL A 62 7.886 1.661 2.056 1.00 0.00 C ATOM 0 H VAL A 62 10.167 2.738 2.394 1.00 0.00 H new ATOM 0 HA VAL A 62 10.012 -0.072 2.576 1.00 0.00 H new ATOM 0 HB VAL A 62 9.083 1.704 0.291 1.00 0.00 H new ATOM 0 HG11 VAL A 62 7.373 -0.036 -0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 62 9.017 -0.689 -0.199 1.00 0.00 H new ATOM 0 HG13 VAL A 62 8.111 -0.985 1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 62 6.957 1.867 1.524 1.00 0.00 H new ATOM 0 HG22 VAL A 62 7.685 0.989 2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 62 8.302 2.595 2.435 1.00 0.00 H new ATOM 932 N ARG A 63 11.727 1.146 0.011 1.00 0.00 N ATOM 933 CA ARG A 63 12.770 0.811 -0.949 1.00 0.00 C ATOM 934 C ARG A 63 13.955 0.173 -0.232 1.00 0.00 C ATOM 935 O ARG A 63 14.501 -0.836 -0.679 1.00 0.00 O ATOM 936 CB ARG A 63 13.227 2.064 -1.701 1.00 0.00 C ATOM 937 CG ARG A 63 12.092 2.831 -2.360 1.00 0.00 C ATOM 938 CD ARG A 63 12.441 4.300 -2.533 1.00 0.00 C ATOM 939 NE ARG A 63 12.437 4.705 -3.936 1.00 0.00 N ATOM 940 CZ ARG A 63 13.456 4.502 -4.764 1.00 0.00 C ATOM 941 NH1 ARG A 63 14.555 3.898 -4.332 1.00 0.00 N ATOM 942 NH2 ARG A 63 13.377 4.901 -6.026 1.00 0.00 N ATOM 0 H ARG A 63 11.416 2.117 -0.019 1.00 0.00 H new ATOM 0 HA ARG A 63 12.364 0.100 -1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 63 13.745 2.725 -1.006 1.00 0.00 H new ATOM 0 HB3 ARG A 63 13.949 1.775 -2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 63 11.871 2.391 -3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 63 11.190 2.739 -1.756 1.00 0.00 H new ATOM 0 HD2 ARG A 63 11.727 4.909 -1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 63 13.425 4.491 -2.104 1.00 0.00 H new ATOM 0 HE ARG A 63 11.605 5.170 -4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 63 14.619 3.588 -3.362 1.00 0.00 H new ATOM 0 HH12 ARG A 63 15.336 3.743 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 63 12.533 5.365 -6.362 1.00 0.00 H new ATOM 0 HH22 ARG A 63 14.160 4.744 -6.660 1.00 0.00 H new ATOM 956 N GLN A 64 14.341 0.776 0.890 1.00 0.00 N ATOM 957 CA GLN A 64 15.457 0.285 1.690 1.00 0.00 C ATOM 958 C GLN A 64 15.188 -1.116 2.234 1.00 0.00 C ATOM 959 O GLN A 64 16.023 -2.011 2.103 1.00 0.00 O ATOM 960 CB GLN A 64 15.736 1.243 2.849 1.00 0.00 C ATOM 961 CG GLN A 64 16.324 2.574 2.410 1.00 0.00 C ATOM 962 CD GLN A 64 16.077 3.681 3.416 1.00 0.00 C ATOM 963 OE1 GLN A 64 16.016 3.438 4.622 1.00 0.00 O ATOM 964 NE2 GLN A 64 15.934 4.906 2.924 1.00 0.00 N ATOM 0 H GLN A 64 13.893 1.611 1.267 1.00 0.00 H new ATOM 0 HA GLN A 64 16.330 0.233 1.040 1.00 0.00 H new ATOM 0 HB2 GLN A 64 14.807 1.426 3.390 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.423 0.765 3.548 1.00 0.00 H new ATOM 0 HG2 GLN A 64 17.397 2.460 2.257 1.00 0.00 H new ATOM 0 HG3 GLN A 64 15.894 2.858 1.450 1.00 0.00 H new ATOM 0 HE21 GLN A 64 15.992 5.061 1.918 1.00 0.00 H new ATOM 0 HE22 GLN A 64 15.766 5.692 3.552 1.00 0.00 H new ATOM 973 N GLU A 65 14.030 -1.298 2.867 1.00 0.00 N ATOM 974 CA GLU A 65 13.683 -2.589 3.454 1.00 0.00 C ATOM 975 C GLU A 65 13.433 -3.633 2.371 1.00 0.00 C ATOM 976 O GLU A 65 13.690 -4.821 2.571 1.00 0.00 O ATOM 977 CB GLU A 65 12.453 -2.458 4.360 1.00 0.00 C ATOM 978 CG GLU A 65 11.141 -2.325 3.607 1.00 0.00 C ATOM 979 CD GLU A 65 9.975 -2.001 4.520 1.00 0.00 C ATOM 980 OE1 GLU A 65 10.221 -1.574 5.668 1.00 0.00 O ATOM 981 OE2 GLU A 65 8.816 -2.171 4.086 1.00 0.00 O ATOM 0 H GLU A 65 13.322 -0.573 2.985 1.00 0.00 H new ATOM 0 HA GLU A 65 14.528 -2.919 4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 65 12.399 -3.331 5.011 1.00 0.00 H new ATOM 0 HB3 GLU A 65 12.580 -1.588 5.004 1.00 0.00 H new ATOM 0 HG2 GLU A 65 11.236 -1.543 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 65 10.935 -3.255 3.077 1.00 0.00 H new ATOM 988 N MET A 66 12.943 -3.184 1.221 1.00 0.00 N ATOM 989 CA MET A 66 12.682 -4.083 0.105 1.00 0.00 C ATOM 990 C MET A 66 13.989 -4.621 -0.466 1.00 0.00 C ATOM 991 O MET A 66 14.032 -5.717 -1.025 1.00 0.00 O ATOM 992 CB MET A 66 11.890 -3.362 -0.987 1.00 0.00 C ATOM 993 CG MET A 66 10.400 -3.662 -0.956 1.00 0.00 C ATOM 994 SD MET A 66 9.971 -5.147 -1.885 1.00 0.00 S ATOM 995 CE MET A 66 8.605 -5.775 -0.911 1.00 0.00 C ATOM 0 H MET A 66 12.719 -2.206 1.038 1.00 0.00 H new ATOM 0 HA MET A 66 12.091 -4.922 0.472 1.00 0.00 H new ATOM 0 HB2 MET A 66 12.038 -2.287 -0.882 1.00 0.00 H new ATOM 0 HB3 MET A 66 12.289 -3.645 -1.961 1.00 0.00 H new ATOM 0 HG2 MET A 66 10.079 -3.780 0.079 1.00 0.00 H new ATOM 0 HG3 MET A 66 9.854 -2.812 -1.365 1.00 0.00 H new ATOM 0 HE1 MET A 66 8.869 -6.749 -0.499 1.00 0.00 H new ATOM 0 HE2 MET A 66 8.390 -5.083 -0.097 1.00 0.00 H new ATOM 0 HE3 MET A 66 7.723 -5.876 -1.544 1.00 0.00 H new ATOM 1200 N VAL A 82 5.361 -7.418 3.672 1.00 0.00 N ATOM 1201 CA VAL A 82 4.217 -7.768 2.838 1.00 0.00 C ATOM 1202 C VAL A 82 3.048 -8.261 3.684 1.00 0.00 C ATOM 1203 O VAL A 82 1.886 -8.075 3.323 1.00 0.00 O ATOM 1204 CB VAL A 82 4.583 -8.854 1.810 1.00 0.00 C ATOM 1205 CG1 VAL A 82 3.509 -8.966 0.742 1.00 0.00 C ATOM 1206 CG2 VAL A 82 5.937 -8.563 1.182 1.00 0.00 C ATOM 0 HA VAL A 82 3.923 -6.861 2.310 1.00 0.00 H new ATOM 0 HB VAL A 82 4.646 -9.810 2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.787 -9.739 0.026 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.559 -9.228 1.208 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.409 -8.012 0.225 1.00 0.00 H new ATOM 0 HG21 VAL A 82 6.177 -9.342 0.458 1.00 0.00 H new ATOM 0 HG22 VAL A 82 5.904 -7.597 0.678 1.00 0.00 H new ATOM 0 HG23 VAL A 82 6.701 -8.541 1.959 1.00 0.00 H new ATOM 1216 N GLY A 83 3.365 -8.896 4.807 1.00 0.00 N ATOM 1217 CA GLY A 83 2.331 -9.416 5.681 1.00 0.00 C ATOM 1218 C GLY A 83 1.558 -8.319 6.387 1.00 0.00 C ATOM 1219 O GLY A 83 0.344 -8.421 6.561 1.00 0.00 O ATOM 0 H GLY A 83 4.319 -9.060 5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 83 1.640 -10.025 5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 83 2.785 -10.072 6.424 1.00 0.00 H new ATOM 1223 N ALA A 84 2.262 -7.270 6.801 1.00 0.00 N ATOM 1224 CA ALA A 84 1.628 -6.153 7.490 1.00 0.00 C ATOM 1225 C ALA A 84 0.640 -5.438 6.575 1.00 0.00 C ATOM 1226 O ALA A 84 -0.518 -5.231 6.935 1.00 0.00 O ATOM 1227 CB ALA A 84 2.679 -5.181 8.001 1.00 0.00 C ATOM 0 H ALA A 84 3.269 -7.171 6.672 1.00 0.00 H new ATOM 0 HA ALA A 84 1.075 -6.549 8.342 1.00 0.00 H new ATOM 0 HB1 ALA A 84 2.190 -4.352 8.513 1.00 0.00 H new ATOM 0 HB2 ALA A 84 3.343 -5.695 8.695 1.00 0.00 H new ATOM 0 HB3 ALA A 84 3.259 -4.797 7.161 1.00 0.00 H new ATOM 1233 N LEU A 85 1.106 -5.069 5.386 1.00 0.00 N ATOM 1234 CA LEU A 85 0.262 -4.386 4.414 1.00 0.00 C ATOM 1235 C LEU A 85 -1.027 -5.164 4.179 1.00 0.00 C ATOM 1236 O LEU A 85 -2.117 -4.592 4.179 1.00 0.00 O ATOM 1237 CB LEU A 85 1.012 -4.206 3.093 1.00 0.00 C ATOM 1238 CG LEU A 85 0.172 -3.645 1.944 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.419 -2.296 2.323 1.00 0.00 C ATOM 1240 CD2 LEU A 85 1.010 -3.523 0.682 1.00 0.00 C ATOM 0 H LEU A 85 2.063 -5.232 5.073 1.00 0.00 H new ATOM 0 HA LEU A 85 0.007 -3.404 4.814 1.00 0.00 H new ATOM 0 HB2 LEU A 85 1.860 -3.542 3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.418 -5.171 2.789 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.648 -4.337 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.013 -1.913 1.493 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.054 -2.411 3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.386 -1.596 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.396 -3.122 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.850 -2.853 0.866 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.386 -4.506 0.398 1.00 0.00 H new ATOM 1252 N MET A 86 -0.896 -6.473 3.990 1.00 0.00 N ATOM 1253 CA MET A 86 -2.056 -7.328 3.772 1.00 0.00 C ATOM 1254 C MET A 86 -3.079 -7.125 4.882 1.00 0.00 C ATOM 1255 O MET A 86 -4.280 -7.038 4.625 1.00 0.00 O ATOM 1256 CB MET A 86 -1.634 -8.797 3.712 1.00 0.00 C ATOM 1257 CG MET A 86 -1.031 -9.204 2.378 1.00 0.00 C ATOM 1258 SD MET A 86 -1.142 -10.978 2.078 1.00 0.00 S ATOM 1259 CE MET A 86 0.263 -11.569 3.018 1.00 0.00 C ATOM 0 H MET A 86 -0.001 -6.963 3.983 1.00 0.00 H new ATOM 0 HA MET A 86 -2.510 -7.055 2.819 1.00 0.00 H new ATOM 0 HB2 MET A 86 -0.909 -8.990 4.503 1.00 0.00 H new ATOM 0 HB3 MET A 86 -2.502 -9.424 3.915 1.00 0.00 H new ATOM 0 HG2 MET A 86 -1.541 -8.671 1.575 1.00 0.00 H new ATOM 0 HG3 MET A 86 0.015 -8.899 2.348 1.00 0.00 H new ATOM 0 HE1 MET A 86 0.425 -12.626 2.805 1.00 0.00 H new ATOM 0 HE2 MET A 86 1.151 -11.002 2.740 1.00 0.00 H new ATOM 0 HE3 MET A 86 0.069 -11.440 4.083 1.00 0.00 H new ATOM 1269 N HIS A 87 -2.592 -7.035 6.116 1.00 0.00 N ATOM 1270 CA HIS A 87 -3.458 -6.813 7.264 1.00 0.00 C ATOM 1271 C HIS A 87 -4.173 -5.474 7.137 1.00 0.00 C ATOM 1272 O HIS A 87 -5.311 -5.319 7.579 1.00 0.00 O ATOM 1273 CB HIS A 87 -2.640 -6.851 8.555 1.00 0.00 C ATOM 1274 CG HIS A 87 -3.088 -7.905 9.519 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -2.459 -8.142 10.723 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -4.109 -8.792 9.449 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -3.074 -9.127 11.353 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -4.078 -9.538 10.601 1.00 0.00 N ATOM 0 H HIS A 87 -1.601 -7.113 6.344 1.00 0.00 H new ATOM 0 HA HIS A 87 -4.205 -7.606 7.296 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -1.592 -7.020 8.306 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -2.699 -5.877 9.041 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -4.815 -8.893 8.638 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -2.802 -9.528 12.318 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -4.726 -10.289 10.838 1.00 0.00 H new ATOM 1287 N VAL A 88 -3.496 -4.513 6.518 1.00 0.00 N ATOM 1288 CA VAL A 88 -4.067 -3.191 6.304 1.00 0.00 C ATOM 1289 C VAL A 88 -5.142 -3.240 5.226 1.00 0.00 C ATOM 1290 O VAL A 88 -6.170 -2.571 5.326 1.00 0.00 O ATOM 1291 CB VAL A 88 -2.987 -2.175 5.893 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -3.591 -0.789 5.730 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -1.856 -2.157 6.909 1.00 0.00 C ATOM 0 H VAL A 88 -2.549 -4.627 6.155 1.00 0.00 H new ATOM 0 HA VAL A 88 -4.510 -2.872 7.248 1.00 0.00 H new ATOM 0 HB VAL A 88 -2.575 -2.480 4.931 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -2.812 -0.084 5.439 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -4.362 -0.816 4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -4.033 -0.471 6.674 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -1.102 -1.433 6.601 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -2.249 -1.878 7.887 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -1.405 -3.147 6.969 1.00 0.00 H new ATOM 1303 N MET A 89 -4.897 -4.042 4.195 1.00 0.00 N ATOM 1304 CA MET A 89 -5.851 -4.195 3.104 1.00 0.00 C ATOM 1305 C MET A 89 -7.150 -4.809 3.612 1.00 0.00 C ATOM 1306 O MET A 89 -8.234 -4.491 3.123 1.00 0.00 O ATOM 1307 CB MET A 89 -5.257 -5.069 1.998 1.00 0.00 C ATOM 1308 CG MET A 89 -3.916 -4.573 1.483 1.00 0.00 C ATOM 1309 SD MET A 89 -3.956 -2.835 1.004 1.00 0.00 S ATOM 1310 CE MET A 89 -5.468 -2.782 0.044 1.00 0.00 C ATOM 0 H MET A 89 -4.046 -4.595 4.093 1.00 0.00 H new ATOM 0 HA MET A 89 -6.067 -3.208 2.696 1.00 0.00 H new ATOM 0 HB2 MET A 89 -5.139 -6.085 2.374 1.00 0.00 H new ATOM 0 HB3 MET A 89 -5.961 -5.116 1.167 1.00 0.00 H new ATOM 0 HG2 MET A 89 -3.159 -4.716 2.255 1.00 0.00 H new ATOM 0 HG3 MET A 89 -3.615 -5.175 0.626 1.00 0.00 H new ATOM 0 HE1 MET A 89 -5.302 -2.204 -0.865 1.00 0.00 H new ATOM 0 HE2 MET A 89 -5.767 -3.796 -0.220 1.00 0.00 H new ATOM 0 HE3 MET A 89 -6.256 -2.313 0.633 1.00 0.00 H new