USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 13 ASN :FLIP amide:sc= -0.0293 F(o=-0.83,f=-0.029) USER MOD Single : A 17 GLN : amide:sc= -1.57 K(o=-1.6,f=-6.7!) USER MOD Single : A 18 ASN : amide:sc= -0.0155 X(o=-0.016,f=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.622 F(o=-1.3,f=-0.62) USER MOD Single : A 26 LYS NZ :NH3+ -125:sc= -0.124 (180deg=-0.588) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -10.4! C(o=-11!,f=-10!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0747 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.53 F(o=-1.1,f=-0.53) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 11 9.273 2.295 4.370 1.00 0.00 N ATOM 125 CA PRO A 11 8.755 3.488 3.693 1.00 0.00 C ATOM 126 C PRO A 11 7.261 3.683 3.927 1.00 0.00 C ATOM 127 O PRO A 11 6.729 4.776 3.731 1.00 0.00 O ATOM 128 CB PRO A 11 9.032 3.205 2.215 1.00 0.00 C ATOM 129 CG PRO A 11 9.078 1.720 2.114 1.00 0.00 C ATOM 130 CD PRO A 11 9.646 1.234 3.419 1.00 0.00 C ATOM 0 HA PRO A 11 9.222 4.401 4.061 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.250 3.621 1.579 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.973 3.653 1.896 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.083 1.309 1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.700 1.405 1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.225 0.271 3.706 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.727 1.106 3.364 1.00 0.00 H new ATOM 138 N CYS A 12 6.588 2.617 4.348 1.00 0.00 N ATOM 139 CA CYS A 12 5.155 2.671 4.610 1.00 0.00 C ATOM 140 C CYS A 12 4.800 3.897 5.446 1.00 0.00 C ATOM 141 O CYS A 12 3.722 4.471 5.297 1.00 0.00 O ATOM 142 CB CYS A 12 4.698 1.400 5.328 1.00 0.00 C ATOM 143 SG CYS A 12 4.583 -0.064 4.250 1.00 0.00 S ATOM 0 H CYS A 12 7.013 1.705 4.515 1.00 0.00 H new ATOM 0 HA CYS A 12 4.639 2.745 3.653 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.392 1.186 6.141 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.723 1.582 5.781 1.00 0.00 H new ATOM 148 N ASN A 13 5.715 4.291 6.326 1.00 0.00 N ATOM 149 CA ASN A 13 5.498 5.448 7.187 1.00 0.00 C ATOM 150 C ASN A 13 6.385 6.615 6.762 1.00 0.00 C ATOM 151 O ASN A 13 6.321 7.699 7.341 1.00 0.00 O ATOM 152 CB ASN A 13 5.780 5.084 8.646 1.00 0.00 C ATOM 153 CG ASN A 13 4.714 4.178 9.231 1.00 0.00 C ATOM 154 OD1 ASN A 13 4.556 2.997 8.646 1.00 0.00 O flip ATOM 155 ND2 ASN A 13 4.042 4.536 10.199 1.00 0.00 N flip ATOM 0 H ASN A 13 6.613 3.827 6.462 1.00 0.00 H new ATOM 0 HA ASN A 13 4.456 5.752 7.090 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.750 4.591 8.714 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.844 5.996 9.240 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.198 5.453 10.617 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.330 3.915 10.583 1.00 0.00 H new ATOM 162 N ALA A 14 7.210 6.385 5.746 1.00 0.00 N ATOM 163 CA ALA A 14 8.108 7.417 5.242 1.00 0.00 C ATOM 164 C ALA A 14 7.386 8.343 4.268 1.00 0.00 C ATOM 165 O ALA A 14 7.086 9.491 4.597 1.00 0.00 O ATOM 166 CB ALA A 14 9.318 6.783 4.572 1.00 0.00 C ATOM 0 H ALA A 14 7.275 5.493 5.256 1.00 0.00 H new ATOM 0 HA ALA A 14 8.447 8.014 6.088 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.980 7.565 4.200 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.854 6.168 5.295 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.989 6.161 3.740 1.00 0.00 H new ATOM 172 N GLU A 15 7.113 7.838 3.070 1.00 0.00 N ATOM 173 CA GLU A 15 6.428 8.622 2.049 1.00 0.00 C ATOM 174 C GLU A 15 5.101 7.975 1.665 1.00 0.00 C ATOM 175 O GLU A 15 4.163 8.655 1.247 1.00 0.00 O ATOM 176 CB GLU A 15 7.313 8.771 0.809 1.00 0.00 C ATOM 177 CG GLU A 15 8.513 9.677 1.024 1.00 0.00 C ATOM 178 CD GLU A 15 9.606 9.016 1.842 1.00 0.00 C ATOM 179 OE1 GLU A 15 9.794 7.789 1.699 1.00 0.00 O ATOM 180 OE2 GLU A 15 10.272 9.725 2.624 1.00 0.00 O ATOM 0 H GLU A 15 7.355 6.890 2.782 1.00 0.00 H new ATOM 0 HA GLU A 15 6.225 9.610 2.462 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.663 7.785 0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.712 9.166 -0.011 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.918 9.973 0.056 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.190 10.589 1.527 1.00 0.00 H new ATOM 187 N PHE A 16 5.029 6.656 1.808 1.00 0.00 N ATOM 188 CA PHE A 16 3.818 5.915 1.475 1.00 0.00 C ATOM 189 C PHE A 16 2.837 5.923 2.643 1.00 0.00 C ATOM 190 O PHE A 16 1.928 5.096 2.709 1.00 0.00 O ATOM 191 CB PHE A 16 4.164 4.474 1.095 1.00 0.00 C ATOM 192 CG PHE A 16 5.019 4.367 -0.136 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.361 4.708 -0.094 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.480 3.926 -1.333 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.150 4.612 -1.225 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.264 3.827 -2.468 1.00 0.00 C ATOM 197 CZ PHE A 16 6.601 4.169 -2.413 1.00 0.00 C ATOM 0 H PHE A 16 5.795 6.078 2.152 1.00 0.00 H new ATOM 0 HA PHE A 16 3.346 6.404 0.623 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.682 4.001 1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.241 3.917 0.936 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.796 5.053 0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.435 3.656 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.194 4.883 -1.180 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.831 3.483 -3.396 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.216 4.090 -3.297 1.00 0.00 H new ATOM 207 N GLN A 17 3.029 6.863 3.563 1.00 0.00 N ATOM 208 CA GLN A 17 2.162 6.978 4.730 1.00 0.00 C ATOM 209 C GLN A 17 0.731 7.307 4.315 1.00 0.00 C ATOM 210 O GLN A 17 -0.225 6.765 4.868 1.00 0.00 O ATOM 211 CB GLN A 17 2.690 8.055 5.680 1.00 0.00 C ATOM 212 CG GLN A 17 1.889 8.177 6.966 1.00 0.00 C ATOM 213 CD GLN A 17 2.075 6.985 7.884 1.00 0.00 C ATOM 214 OE1 GLN A 17 2.096 5.838 7.435 1.00 0.00 O ATOM 215 NE2 GLN A 17 2.210 7.249 9.178 1.00 0.00 N ATOM 0 H GLN A 17 3.777 7.556 3.523 1.00 0.00 H new ATOM 0 HA GLN A 17 2.160 6.018 5.246 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.728 7.832 5.928 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.684 9.016 5.166 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.187 9.085 7.491 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.832 8.282 6.723 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.187 8.214 9.507 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.337 6.487 9.843 1.00 0.00 H new ATOM 224 N ASN A 18 0.593 8.197 3.338 1.00 0.00 N ATOM 225 CA ASN A 18 -0.721 8.598 2.850 1.00 0.00 C ATOM 226 C ASN A 18 -1.236 7.615 1.803 1.00 0.00 C ATOM 227 O ASN A 18 -2.444 7.438 1.643 1.00 0.00 O ATOM 228 CB ASN A 18 -0.659 10.007 2.256 1.00 0.00 C ATOM 229 CG ASN A 18 -0.864 11.085 3.303 1.00 0.00 C ATOM 230 OD1 ASN A 18 0.054 11.844 3.617 1.00 0.00 O ATOM 231 ND2 ASN A 18 -2.072 11.157 3.850 1.00 0.00 N ATOM 0 H ASN A 18 1.375 8.654 2.869 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.411 8.596 3.694 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.307 10.153 1.773 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.420 10.106 1.482 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.269 11.862 4.561 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.803 10.508 3.559 1.00 0.00 H new ATOM 238 N PHE A 19 -0.311 6.978 1.093 1.00 0.00 N ATOM 239 CA PHE A 19 -0.670 6.013 0.060 1.00 0.00 C ATOM 240 C PHE A 19 -1.762 5.069 0.555 1.00 0.00 C ATOM 241 O PHE A 19 -2.876 5.059 0.029 1.00 0.00 O ATOM 242 CB PHE A 19 0.559 5.209 -0.367 1.00 0.00 C ATOM 243 CG PHE A 19 0.388 4.503 -1.681 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.079 5.186 -2.793 1.00 0.00 C ATOM 245 CD2 PHE A 19 0.692 3.157 -1.806 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.238 4.540 -4.005 1.00 0.00 C ATOM 247 CE2 PHE A 19 0.536 2.506 -3.015 1.00 0.00 C ATOM 248 CZ PHE A 19 0.069 3.198 -4.115 1.00 0.00 C ATOM 0 H PHE A 19 0.693 7.112 1.214 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.051 6.564 -0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.416 5.879 -0.433 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.788 4.473 0.404 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.322 6.235 -2.712 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.055 2.610 -0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.602 5.084 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.779 1.457 -3.099 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.056 2.690 -5.060 1.00 0.00 H new ATOM 258 N CYS A 20 -1.435 4.276 1.570 1.00 0.00 N ATOM 259 CA CYS A 20 -2.386 3.327 2.137 1.00 0.00 C ATOM 260 C CYS A 20 -3.472 4.051 2.927 1.00 0.00 C ATOM 261 O CYS A 20 -3.352 4.237 4.138 1.00 0.00 O ATOM 262 CB CYS A 20 -1.663 2.326 3.040 1.00 0.00 C ATOM 263 SG CYS A 20 0.015 1.893 2.477 1.00 0.00 S ATOM 0 H CYS A 20 -0.518 4.272 2.017 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.858 2.789 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.601 2.740 4.047 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.259 1.416 3.105 1.00 0.00 H new ATOM 268 N ILE A 21 -4.530 4.456 2.234 1.00 0.00 N ATOM 269 CA ILE A 21 -5.638 5.157 2.871 1.00 0.00 C ATOM 270 C ILE A 21 -6.290 4.295 3.946 1.00 0.00 C ATOM 271 O ILE A 21 -6.293 4.650 5.125 1.00 0.00 O ATOM 272 CB ILE A 21 -6.707 5.573 1.843 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.098 6.495 0.785 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.875 6.255 2.540 1.00 0.00 C ATOM 275 CD1 ILE A 21 -7.002 6.728 -0.405 1.00 0.00 C ATOM 0 H ILE A 21 -4.644 4.311 1.231 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.221 6.053 3.332 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.079 4.677 1.345 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.860 7.455 1.244 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.158 6.066 0.438 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.622 6.543 1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.322 5.568 3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.519 7.144 3.061 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.506 7.391 -1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.219 5.776 -0.889 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.933 7.186 -0.071 1.00 0.00 H new ATOM 287 N HIS A 22 -6.839 3.158 3.532 1.00 0.00 N ATOM 288 CA HIS A 22 -7.493 2.242 4.460 1.00 0.00 C ATOM 289 C HIS A 22 -6.982 0.817 4.267 1.00 0.00 C ATOM 290 O HIS A 22 -7.486 0.075 3.425 1.00 0.00 O ATOM 291 CB HIS A 22 -9.009 2.283 4.268 1.00 0.00 C ATOM 292 CG HIS A 22 -9.623 3.600 4.631 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.447 4.415 3.932 1.00 0.00 N flip ATOM 294 CD2 HIS A 22 -9.409 4.222 5.842 1.00 0.00 C flip ATOM 295 CE1 HIS A 22 -10.714 5.503 4.726 1.00 0.00 C flip ATOM 296 NE2 HIS A 22 -10.076 5.362 5.874 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.844 2.849 2.560 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.255 2.561 5.475 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.241 2.058 3.227 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.465 1.500 4.873 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.792 3.837 6.641 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.343 6.338 4.456 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.095 6.021 6.652 1.00 0.00 H new ATOM 305 N GLY A 23 -5.978 0.441 5.053 1.00 0.00 N ATOM 306 CA GLY A 23 -5.415 -0.893 4.952 1.00 0.00 C ATOM 307 C GLY A 23 -4.051 -0.998 5.603 1.00 0.00 C ATOM 308 O GLY A 23 -3.424 0.015 5.910 1.00 0.00 O ATOM 0 H GLY A 23 -5.544 1.037 5.758 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.093 -1.606 5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.335 -1.171 3.901 1.00 0.00 H new ATOM 312 N GLU A 24 -3.591 -2.227 5.816 1.00 0.00 N ATOM 313 CA GLU A 24 -2.293 -2.459 6.439 1.00 0.00 C ATOM 314 C GLU A 24 -1.178 -2.432 5.397 1.00 0.00 C ATOM 315 O GLU A 24 -1.285 -3.053 4.340 1.00 0.00 O ATOM 316 CB GLU A 24 -2.287 -3.802 7.173 1.00 0.00 C ATOM 317 CG GLU A 24 -1.333 -3.846 8.354 1.00 0.00 C ATOM 318 CD GLU A 24 -1.627 -2.769 9.381 1.00 0.00 C ATOM 319 OE1 GLU A 24 -2.801 -2.357 9.491 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.682 -2.339 10.075 1.00 0.00 O ATOM 0 H GLU A 24 -4.097 -3.077 5.567 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.115 -1.659 7.158 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.296 -4.019 7.524 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.017 -4.590 6.469 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.395 -4.824 8.831 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.310 -3.731 7.995 1.00 0.00 H new ATOM 327 N CYS A 25 -0.108 -1.705 5.704 1.00 0.00 N ATOM 328 CA CYS A 25 1.027 -1.594 4.796 1.00 0.00 C ATOM 329 C CYS A 25 2.138 -2.562 5.194 1.00 0.00 C ATOM 330 O CYS A 25 2.399 -2.773 6.378 1.00 0.00 O ATOM 331 CB CYS A 25 1.562 -0.161 4.789 1.00 0.00 C ATOM 332 SG CYS A 25 2.697 0.202 3.410 1.00 0.00 S ATOM 0 H CYS A 25 -0.004 -1.184 6.575 1.00 0.00 H new ATOM 0 HA CYS A 25 0.686 -1.852 3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.720 0.530 4.744 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.079 0.027 5.730 1.00 0.00 H new ATOM 337 N LYS A 26 2.790 -3.148 4.195 1.00 0.00 N ATOM 338 CA LYS A 26 3.874 -4.092 4.438 1.00 0.00 C ATOM 339 C LYS A 26 4.921 -4.015 3.332 1.00 0.00 C ATOM 340 O LYS A 26 4.682 -4.453 2.206 1.00 0.00 O ATOM 341 CB LYS A 26 3.324 -5.517 4.536 1.00 0.00 C ATOM 342 CG LYS A 26 4.264 -6.485 5.234 1.00 0.00 C ATOM 343 CD LYS A 26 4.173 -6.359 6.745 1.00 0.00 C ATOM 344 CE LYS A 26 4.738 -7.588 7.442 1.00 0.00 C ATOM 345 NZ LYS A 26 3.947 -8.812 7.135 1.00 0.00 N ATOM 0 H LYS A 26 2.586 -2.985 3.209 1.00 0.00 H new ATOM 0 HA LYS A 26 4.349 -3.826 5.382 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.375 -5.495 5.072 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.115 -5.887 3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.022 -7.506 4.938 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.288 -6.294 4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.717 -5.472 7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.132 -6.220 7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.773 -7.737 7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.748 -7.422 8.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.637 -9.257 8.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.114 -8.554 6.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.536 -9.481 6.600 1.00 0.00 H new ATOM 359 N TYR A 27 6.081 -3.457 3.659 1.00 0.00 N ATOM 360 CA TYR A 27 7.164 -3.322 2.693 1.00 0.00 C ATOM 361 C TYR A 27 7.988 -4.604 2.615 1.00 0.00 C ATOM 362 O TYR A 27 8.500 -5.088 3.624 1.00 0.00 O ATOM 363 CB TYR A 27 8.067 -2.145 3.067 1.00 0.00 C ATOM 364 CG TYR A 27 9.361 -2.102 2.287 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.404 -1.572 1.003 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.541 -2.591 2.834 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.584 -1.531 0.286 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.726 -2.553 2.124 1.00 0.00 C ATOM 369 CZ TYR A 27 11.742 -2.022 0.851 1.00 0.00 C ATOM 370 OH TYR A 27 12.920 -1.982 0.141 1.00 0.00 O ATOM 0 H TYR A 27 6.295 -3.091 4.586 1.00 0.00 H new ATOM 0 HA TYR A 27 6.722 -3.135 1.715 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.523 -1.215 2.904 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.296 -2.198 4.131 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.499 -1.185 0.558 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.532 -3.008 3.830 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.599 -1.117 -0.711 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.635 -2.937 2.563 1.00 0.00 H new ATOM 0 HH TYR A 27 13.641 -2.366 0.682 1.00 0.00 H new ATOM 380 N ILE A 28 8.110 -5.148 1.408 1.00 0.00 N ATOM 381 CA ILE A 28 8.873 -6.372 1.197 1.00 0.00 C ATOM 382 C ILE A 28 10.320 -6.062 0.831 1.00 0.00 C ATOM 383 O ILE A 28 10.587 -5.227 -0.032 1.00 0.00 O ATOM 384 CB ILE A 28 8.249 -7.239 0.088 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.746 -7.405 0.323 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.934 -8.597 0.028 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.910 -6.329 -0.333 1.00 0.00 C ATOM 0 H ILE A 28 7.691 -4.761 0.563 1.00 0.00 H new ATOM 0 HA ILE A 28 8.849 -6.925 2.136 1.00 0.00 H new ATOM 0 HB ILE A 28 8.394 -6.737 -0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.433 -8.378 -0.055 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.552 -7.402 1.396 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.482 -9.198 -0.761 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.995 -8.460 -0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.817 -9.106 0.985 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.855 -6.510 -0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.196 -5.354 0.062 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.075 -6.346 -1.410 1.00 0.00 H new ATOM 399 N GLU A 29 11.251 -6.742 1.493 1.00 0.00 N ATOM 400 CA GLU A 29 12.672 -6.540 1.236 1.00 0.00 C ATOM 401 C GLU A 29 13.154 -7.443 0.105 1.00 0.00 C ATOM 402 O GLU A 29 13.594 -6.964 -0.942 1.00 0.00 O ATOM 403 CB GLU A 29 13.486 -6.812 2.503 1.00 0.00 C ATOM 404 CG GLU A 29 13.685 -5.583 3.374 1.00 0.00 C ATOM 405 CD GLU A 29 14.665 -5.824 4.506 1.00 0.00 C ATOM 406 OE1 GLU A 29 14.337 -6.614 5.417 1.00 0.00 O ATOM 407 OE2 GLU A 29 15.759 -5.223 4.483 1.00 0.00 O ATOM 0 H GLU A 29 11.047 -7.437 2.211 1.00 0.00 H new ATOM 0 HA GLU A 29 12.817 -5.502 0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.986 -7.584 3.087 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.461 -7.208 2.220 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.043 -4.759 2.757 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.725 -5.276 3.789 1.00 0.00 H new ATOM 414 N HIS A 30 13.070 -8.751 0.322 1.00 0.00 N ATOM 415 CA HIS A 30 13.498 -9.722 -0.679 1.00 0.00 C ATOM 416 C HIS A 30 13.038 -9.304 -2.072 1.00 0.00 C ATOM 417 O HIS A 30 13.624 -9.707 -3.078 1.00 0.00 O ATOM 418 CB HIS A 30 12.948 -11.109 -0.343 1.00 0.00 C ATOM 419 CG HIS A 30 11.506 -11.286 -0.709 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.376 -10.964 -0.037 1.00 0.00 N flip ATOM 421 CD2 HIS A 30 11.096 -11.859 -1.894 1.00 0.00 C flip ATOM 422 CE1 HIS A 30 9.314 -11.343 -0.821 1.00 0.00 C flip ATOM 423 NE2 HIS A 30 9.776 -11.880 -1.936 1.00 0.00 N flip ATOM 0 H HIS A 30 12.709 -9.164 1.182 1.00 0.00 H new ATOM 0 HA HIS A 30 14.587 -9.759 -0.671 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.541 -11.862 -0.862 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.068 -11.290 0.725 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.751 -12.232 -2.667 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.271 -11.222 -0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.209 -12.248 -2.700 1.00 0.00 H new ATOM 432 N LEU A 31 11.987 -8.493 -2.125 1.00 0.00 N ATOM 433 CA LEU A 31 11.448 -8.020 -3.395 1.00 0.00 C ATOM 434 C LEU A 31 11.790 -6.551 -3.619 1.00 0.00 C ATOM 435 O LEU A 31 11.829 -6.079 -4.754 1.00 0.00 O ATOM 436 CB LEU A 31 9.931 -8.215 -3.432 1.00 0.00 C ATOM 437 CG LEU A 31 9.439 -9.551 -3.988 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.057 -9.879 -3.445 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.422 -9.522 -5.510 1.00 0.00 C ATOM 0 H LEU A 31 11.491 -8.149 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 31 11.903 -8.605 -4.195 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.546 -8.102 -2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.496 -7.414 -4.029 1.00 0.00 H new ATOM 0 HG LEU A 31 10.128 -10.332 -3.667 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.723 -10.834 -3.852 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.099 -9.943 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.357 -9.096 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.069 -10.481 -5.888 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.756 -8.730 -5.851 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.429 -9.334 -5.882 1.00 0.00 H new ATOM 451 N GLU A 32 12.038 -5.834 -2.527 1.00 0.00 N ATOM 452 CA GLU A 32 12.378 -4.418 -2.605 1.00 0.00 C ATOM 453 C GLU A 32 11.225 -3.613 -3.198 1.00 0.00 C ATOM 454 O GLU A 32 11.430 -2.755 -4.055 1.00 0.00 O ATOM 455 CB GLU A 32 13.640 -4.219 -3.447 1.00 0.00 C ATOM 456 CG GLU A 32 14.837 -5.008 -2.945 1.00 0.00 C ATOM 457 CD GLU A 32 15.952 -5.092 -3.970 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.643 -5.111 -5.180 1.00 0.00 O ATOM 459 OE2 GLU A 32 17.131 -5.139 -3.563 1.00 0.00 O ATOM 0 H GLU A 32 12.010 -6.210 -1.579 1.00 0.00 H new ATOM 0 HA GLU A 32 12.565 -4.060 -1.593 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.430 -4.510 -4.476 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.894 -3.159 -3.461 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.219 -4.543 -2.036 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.517 -6.015 -2.678 1.00 0.00 H new ATOM 466 N ALA A 33 10.012 -3.899 -2.735 1.00 0.00 N ATOM 467 CA ALA A 33 8.827 -3.202 -3.218 1.00 0.00 C ATOM 468 C ALA A 33 7.832 -2.963 -2.087 1.00 0.00 C ATOM 469 O ALA A 33 7.742 -3.754 -1.148 1.00 0.00 O ATOM 470 CB ALA A 33 8.171 -3.991 -4.342 1.00 0.00 C ATOM 0 H ALA A 33 9.825 -4.608 -2.026 1.00 0.00 H new ATOM 0 HA ALA A 33 9.139 -2.232 -3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.287 -3.458 -4.693 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.876 -4.106 -5.165 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.879 -4.975 -3.974 1.00 0.00 H new ATOM 476 N VAL A 34 7.087 -1.866 -2.183 1.00 0.00 N ATOM 477 CA VAL A 34 6.098 -1.522 -1.168 1.00 0.00 C ATOM 478 C VAL A 34 4.681 -1.742 -1.685 1.00 0.00 C ATOM 479 O VAL A 34 4.417 -1.616 -2.881 1.00 0.00 O ATOM 480 CB VAL A 34 6.246 -0.058 -0.713 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.964 0.891 -1.868 1.00 0.00 C ATOM 482 CG2 VAL A 34 5.324 0.230 0.461 1.00 0.00 C ATOM 0 H VAL A 34 7.150 -1.200 -2.953 1.00 0.00 H new ATOM 0 HA VAL A 34 6.277 -2.178 -0.316 1.00 0.00 H new ATOM 0 HB VAL A 34 7.274 0.101 -0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.073 1.921 -1.528 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.669 0.699 -2.677 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.947 0.734 -2.228 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.442 1.269 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.290 0.055 0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.578 -0.427 1.293 1.00 0.00 H new ATOM 492 N THR A 35 3.769 -2.070 -0.775 1.00 0.00 N ATOM 493 CA THR A 35 2.378 -2.308 -1.138 1.00 0.00 C ATOM 494 C THR A 35 1.460 -2.150 0.068 1.00 0.00 C ATOM 495 O THR A 35 1.902 -2.241 1.214 1.00 0.00 O ATOM 496 CB THR A 35 2.186 -3.716 -1.734 1.00 0.00 C ATOM 497 OG1 THR A 35 0.826 -3.891 -2.148 1.00 0.00 O ATOM 498 CG2 THR A 35 2.555 -4.788 -0.720 1.00 0.00 C ATOM 0 H THR A 35 3.969 -2.177 0.219 1.00 0.00 H new ATOM 0 HA THR A 35 2.116 -1.564 -1.890 1.00 0.00 H new ATOM 0 HB THR A 35 2.844 -3.814 -2.598 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.712 -4.787 -2.527 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.411 -5.773 -1.164 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.599 -4.670 -0.429 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.920 -4.690 0.160 1.00 0.00 H new ATOM 506 N CYS A 36 0.179 -1.913 -0.196 1.00 0.00 N ATOM 507 CA CYS A 36 -0.803 -1.743 0.869 1.00 0.00 C ATOM 508 C CYS A 36 -1.924 -2.770 0.744 1.00 0.00 C ATOM 509 O CYS A 36 -2.587 -2.860 -0.290 1.00 0.00 O ATOM 510 CB CYS A 36 -1.385 -0.328 0.832 1.00 0.00 C ATOM 511 SG CYS A 36 -0.133 0.988 0.700 1.00 0.00 S ATOM 0 H CYS A 36 -0.203 -1.834 -1.138 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.299 -1.897 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.069 -0.250 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.974 -0.165 1.735 1.00 0.00 H new ATOM 516 N LYS A 37 -2.132 -3.542 1.805 1.00 0.00 N ATOM 517 CA LYS A 37 -3.174 -4.563 1.817 1.00 0.00 C ATOM 518 C LYS A 37 -4.543 -3.939 2.064 1.00 0.00 C ATOM 519 O LYS A 37 -4.679 -3.008 2.859 1.00 0.00 O ATOM 520 CB LYS A 37 -2.877 -5.611 2.892 1.00 0.00 C ATOM 521 CG LYS A 37 -2.038 -6.774 2.392 1.00 0.00 C ATOM 522 CD LYS A 37 -2.034 -7.926 3.383 1.00 0.00 C ATOM 523 CE LYS A 37 -3.284 -8.783 3.246 1.00 0.00 C ATOM 524 NZ LYS A 37 -3.098 -10.133 3.847 1.00 0.00 N ATOM 0 H LYS A 37 -1.593 -3.480 2.669 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.186 -5.047 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.359 -5.131 3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.819 -5.995 3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.427 -7.119 1.434 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.016 -6.438 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.149 -8.542 3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.970 -7.534 4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.123 -8.282 3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.540 -8.887 2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.971 -10.687 3.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.314 -10.621 3.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.879 -10.035 4.859 1.00 0.00 H new ATOM 538 N CYS A 38 -5.557 -4.457 1.380 1.00 0.00 N ATOM 539 CA CYS A 38 -6.917 -3.953 1.525 1.00 0.00 C ATOM 540 C CYS A 38 -7.804 -4.974 2.231 1.00 0.00 C ATOM 541 O CYS A 38 -7.874 -6.134 1.826 1.00 0.00 O ATOM 542 CB CYS A 38 -7.506 -3.610 0.155 1.00 0.00 C ATOM 543 SG CYS A 38 -6.307 -2.884 -1.008 1.00 0.00 S ATOM 0 H CYS A 38 -5.462 -5.227 0.718 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.879 -3.049 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.922 -4.515 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.333 -2.913 0.291 1.00 0.00 H new ATOM 548 N GLN A 39 -8.478 -4.534 3.288 1.00 0.00 N ATOM 549 CA GLN A 39 -9.360 -5.410 4.051 1.00 0.00 C ATOM 550 C GLN A 39 -10.395 -6.065 3.142 1.00 0.00 C ATOM 551 O GLN A 39 -10.371 -5.880 1.925 1.00 0.00 O ATOM 552 CB GLN A 39 -10.062 -4.623 5.159 1.00 0.00 C ATOM 553 CG GLN A 39 -9.194 -4.394 6.385 1.00 0.00 C ATOM 554 CD GLN A 39 -8.832 -5.684 7.095 1.00 0.00 C ATOM 555 OE1 GLN A 39 -7.766 -6.331 6.640 1.00 0.00 O flip ATOM 556 NE2 GLN A 39 -9.504 -6.095 8.041 1.00 0.00 N flip ATOM 0 H GLN A 39 -8.431 -3.576 3.636 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.751 -6.194 4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.379 -3.658 4.763 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.964 -5.157 5.457 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.280 -3.879 6.087 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.718 -3.737 7.079 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.316 -5.565 8.358 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.249 -6.965 8.508 1.00 0.00 H new ATOM 565 N GLN A 40 -11.302 -6.830 3.741 1.00 0.00 N ATOM 566 CA GLN A 40 -12.345 -7.513 2.984 1.00 0.00 C ATOM 567 C GLN A 40 -13.263 -6.509 2.295 1.00 0.00 C ATOM 568 O GLN A 40 -13.684 -6.719 1.158 1.00 0.00 O ATOM 569 CB GLN A 40 -13.162 -8.420 3.906 1.00 0.00 C ATOM 570 CG GLN A 40 -13.924 -7.665 4.983 1.00 0.00 C ATOM 571 CD GLN A 40 -14.577 -8.589 5.992 1.00 0.00 C ATOM 572 OE1 GLN A 40 -13.933 -9.486 6.537 1.00 0.00 O ATOM 573 NE2 GLN A 40 -15.862 -8.374 6.247 1.00 0.00 N ATOM 0 H GLN A 40 -11.336 -6.992 4.747 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.864 -8.123 2.219 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -13.869 -8.992 3.306 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.494 -9.138 4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -13.241 -6.991 5.501 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.689 -7.045 4.515 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.357 -7.619 5.772 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.354 -8.964 6.918 1.00 0.00 H new ATOM 582 N GLU A 41 -13.569 -5.419 2.991 1.00 0.00 N ATOM 583 CA GLU A 41 -14.439 -4.383 2.445 1.00 0.00 C ATOM 584 C GLU A 41 -13.705 -3.554 1.395 1.00 0.00 C ATOM 585 O GLU A 41 -14.303 -3.095 0.422 1.00 0.00 O ATOM 586 CB GLU A 41 -14.950 -3.473 3.564 1.00 0.00 C ATOM 587 CG GLU A 41 -13.841 -2.812 4.365 1.00 0.00 C ATOM 588 CD GLU A 41 -13.360 -3.674 5.517 1.00 0.00 C ATOM 589 OE1 GLU A 41 -14.113 -4.579 5.934 1.00 0.00 O ATOM 590 OE2 GLU A 41 -12.233 -3.443 6.001 1.00 0.00 O ATOM 0 H GLU A 41 -13.228 -5.230 3.934 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.288 -4.872 1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -15.584 -2.700 3.131 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.576 -4.057 4.239 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -13.002 -2.593 3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.198 -1.858 4.754 1.00 0.00 H new ATOM 597 N TYR A 42 -12.406 -3.367 1.601 1.00 0.00 N ATOM 598 CA TYR A 42 -11.590 -2.591 0.674 1.00 0.00 C ATOM 599 C TYR A 42 -10.900 -3.500 -0.337 1.00 0.00 C ATOM 600 O TYR A 42 -10.863 -4.720 -0.170 1.00 0.00 O ATOM 601 CB TYR A 42 -10.546 -1.776 1.440 1.00 0.00 C ATOM 602 CG TYR A 42 -11.093 -1.104 2.680 1.00 0.00 C ATOM 603 CD1 TYR A 42 -12.200 -0.268 2.610 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.502 -1.307 3.921 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.702 0.349 3.740 1.00 0.00 C ATOM 606 CE2 TYR A 42 -10.998 -0.695 5.056 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.097 0.132 4.960 1.00 0.00 C ATOM 608 OH TYR A 42 -12.595 0.743 6.088 1.00 0.00 O ATOM 0 H TYR A 42 -11.896 -3.742 2.401 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.248 -1.910 0.133 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.723 -2.432 1.725 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.133 -1.016 0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.677 -0.097 1.656 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.641 -1.954 4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.563 0.997 3.668 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.527 -0.864 6.013 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.056 0.485 6.865 1.00 0.00 H new ATOM 618 N PHE A 43 -10.352 -2.898 -1.387 1.00 0.00 N ATOM 619 CA PHE A 43 -9.662 -3.652 -2.428 1.00 0.00 C ATOM 620 C PHE A 43 -8.793 -2.733 -3.281 1.00 0.00 C ATOM 621 O PHE A 43 -8.945 -1.512 -3.250 1.00 0.00 O ATOM 622 CB PHE A 43 -10.674 -4.383 -3.313 1.00 0.00 C ATOM 623 CG PHE A 43 -11.760 -3.491 -3.844 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.836 -3.137 -3.045 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.705 -3.007 -5.141 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.837 -2.318 -3.532 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.703 -2.187 -5.632 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.770 -1.841 -4.826 1.00 0.00 C ATOM 0 H PHE A 43 -10.372 -1.890 -1.540 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.017 -4.385 -1.944 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.148 -4.840 -4.151 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.127 -5.193 -2.741 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.893 -3.505 -2.031 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.873 -3.274 -5.775 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.672 -2.051 -2.901 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.649 -1.817 -6.645 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.550 -1.199 -5.207 1.00 0.00 H new ATOM 638 N GLY A 44 -7.881 -3.329 -4.042 1.00 0.00 N ATOM 639 CA GLY A 44 -7.000 -2.549 -4.893 1.00 0.00 C ATOM 640 C GLY A 44 -5.581 -2.496 -4.364 1.00 0.00 C ATOM 641 O GLY A 44 -5.150 -3.389 -3.635 1.00 0.00 O ATOM 0 H GLY A 44 -7.736 -4.338 -4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.995 -2.977 -5.895 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.390 -1.535 -4.982 1.00 0.00 H new ATOM 645 N GLU A 45 -4.853 -1.447 -4.732 1.00 0.00 N ATOM 646 CA GLU A 45 -3.472 -1.283 -4.291 1.00 0.00 C ATOM 647 C GLU A 45 -3.390 -0.327 -3.105 1.00 0.00 C ATOM 648 O GLU A 45 -2.743 -0.622 -2.100 1.00 0.00 O ATOM 649 CB GLU A 45 -2.605 -0.763 -5.440 1.00 0.00 C ATOM 650 CG GLU A 45 -3.031 0.601 -5.955 1.00 0.00 C ATOM 651 CD GLU A 45 -2.572 0.856 -7.378 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.345 0.900 -7.606 1.00 0.00 O ATOM 653 OE2 GLU A 45 -3.440 1.012 -8.263 1.00 0.00 O ATOM 0 H GLU A 45 -5.196 -0.698 -5.334 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.100 -2.258 -3.976 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.569 -0.708 -5.106 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.638 -1.479 -6.261 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.117 0.680 -5.908 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.626 1.374 -5.302 1.00 0.00 H new ATOM 660 N ARG A 46 -4.051 0.820 -3.229 1.00 0.00 N ATOM 661 CA ARG A 46 -4.052 1.820 -2.169 1.00 0.00 C ATOM 662 C ARG A 46 -4.979 1.405 -1.031 1.00 0.00 C ATOM 663 O ARG A 46 -4.661 1.592 0.144 1.00 0.00 O ATOM 664 CB ARG A 46 -4.482 3.180 -2.722 1.00 0.00 C ATOM 665 CG ARG A 46 -3.331 4.002 -3.279 1.00 0.00 C ATOM 666 CD ARG A 46 -3.835 5.176 -4.104 1.00 0.00 C ATOM 667 NE ARG A 46 -2.886 6.286 -4.112 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.228 7.544 -4.366 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.491 7.851 -4.631 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.307 8.500 -4.355 1.00 0.00 N ATOM 0 H ARG A 46 -4.593 1.079 -4.054 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.038 1.899 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.221 3.026 -3.508 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.972 3.746 -1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.714 4.370 -2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.695 3.368 -3.897 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.018 4.848 -5.127 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.789 5.518 -3.703 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.907 6.084 -3.911 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.202 7.120 -4.640 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.751 8.818 -4.826 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.335 8.269 -4.151 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.572 9.465 -4.550 1.00 0.00 H new ATOM 684 N CYS A 47 -6.129 0.842 -1.387 1.00 0.00 N ATOM 685 CA CYS A 47 -7.104 0.401 -0.397 1.00 0.00 C ATOM 686 C CYS A 47 -7.828 1.593 0.223 1.00 0.00 C ATOM 687 O CYS A 47 -8.046 1.640 1.432 1.00 0.00 O ATOM 688 CB CYS A 47 -6.417 -0.418 0.698 1.00 0.00 C ATOM 689 SG CYS A 47 -5.178 -1.600 0.075 1.00 0.00 S ATOM 0 H CYS A 47 -6.408 0.680 -2.355 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.839 -0.225 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.934 0.264 1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.176 -0.965 1.258 1.00 0.00 H new ATOM 694 N GLY A 48 -8.196 2.556 -0.617 1.00 0.00 N ATOM 695 CA GLY A 48 -8.891 3.735 -0.134 1.00 0.00 C ATOM 696 C GLY A 48 -10.291 3.857 -0.702 1.00 0.00 C ATOM 697 O GLY A 48 -10.747 4.956 -1.015 1.00 0.00 O ATOM 0 H GLY A 48 -8.025 2.541 -1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -8.946 3.700 0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.317 4.624 -0.396 1.00 0.00 H new ATOM 701 N GLU A 49 -10.974 2.724 -0.836 1.00 0.00 N ATOM 702 CA GLU A 49 -12.330 2.709 -1.372 1.00 0.00 C ATOM 703 C GLU A 49 -13.034 1.398 -1.035 1.00 0.00 C ATOM 704 O GLU A 49 -12.431 0.482 -0.476 1.00 0.00 O ATOM 705 CB GLU A 49 -12.304 2.911 -2.889 1.00 0.00 C ATOM 706 CG GLU A 49 -12.061 4.351 -3.307 1.00 0.00 C ATOM 707 CD GLU A 49 -12.664 4.676 -4.660 1.00 0.00 C ATOM 708 OE1 GLU A 49 -13.889 4.909 -4.723 1.00 0.00 O ATOM 709 OE2 GLU A 49 -11.910 4.697 -5.655 1.00 0.00 O ATOM 0 H GLU A 49 -10.611 1.806 -0.581 1.00 0.00 H new ATOM 0 HA GLU A 49 -12.884 3.527 -0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -11.525 2.281 -3.318 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.252 2.575 -3.308 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.482 5.019 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -10.988 4.541 -3.337 1.00 0.00 H new ATOM 716 N LYS A 50 -14.315 1.316 -1.378 1.00 0.00 N ATOM 717 CA LYS A 50 -15.103 0.119 -1.113 1.00 0.00 C ATOM 718 C LYS A 50 -16.359 0.092 -1.978 1.00 0.00 C ATOM 719 O LYS A 50 -16.752 1.108 -2.552 1.00 0.00 O ATOM 720 CB LYS A 50 -15.489 0.054 0.367 1.00 0.00 C ATOM 721 CG LYS A 50 -16.263 1.269 0.847 1.00 0.00 C ATOM 722 CD LYS A 50 -16.368 1.301 2.363 1.00 0.00 C ATOM 723 CE LYS A 50 -17.364 0.272 2.874 1.00 0.00 C ATOM 724 NZ LYS A 50 -17.598 0.406 4.338 1.00 0.00 N ATOM 0 H LYS A 50 -14.830 2.065 -1.841 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.493 -0.749 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -16.089 -0.840 0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.584 -0.050 0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.771 2.176 0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -17.263 1.260 0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.388 1.109 2.801 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.673 2.296 2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -18.309 0.387 2.343 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.995 -0.730 2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.283 -0.313 4.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.701 0.271 4.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.974 1.353 4.544 1.00 0.00 H new