USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 42 HIS : no HD1:sc= -0.522 X(o=-0.52,f=-0.54) USER MOD Set 2.1: A 40 TYR OH : rot 30:sc= 0.203 USER MOD Set 2.2: B 33 HIS : no HD1:sc= 0.9 K(o=3.4,f=-12!) USER MOD Set 2.3: B 36 LYS NZ :NH3+ 170:sc= 2.26 (180deg=0.397) USER MOD Set 3.1: A 33 HIS : no HD1:sc= 0.514 K(o=2.9,f=-10!) USER MOD Set 3.2: A 36 LYS NZ :NH3+ 139:sc= 2.35 (180deg=0.133) USER MOD Set 3.3: B 40 TYR OH : rot 0:sc= 0 USER MOD Single : A 23 SER OG : rot 1:sc= 0.325 USER MOD Single : A 24 SER OG : rot 180:sc= 0.00822 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0533 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.0449 X(o=0.045,f=0) USER MOD Single : A 39 GLN : amide:sc= 0.929 K(o=0.93,f=-0.21) USER MOD Single : B 23 SER OG : rot -115:sc= 1.24 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot -5:sc= 0.887 USER MOD Single : B 29 TYR OH : rot 180:sc= -0.147 USER MOD Single : B 30 TYR OH : rot 180:sc= 0 USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 0.795 K(o=0.8,f=0) USER MOD Single : B 39 GLN : amide:sc= 0.675 K(o=0.67,f=-0.0036) USER MOD Single : B 42 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.399 4.666 3.693 1.00 0.00 N ATOM 161 CA LEU A 14 -13.003 3.284 3.949 1.00 0.00 C ATOM 162 C LEU A 14 -13.239 2.916 5.410 1.00 0.00 C ATOM 163 O LEU A 14 -13.337 3.813 6.250 1.00 0.00 O ATOM 164 CB LEU A 14 -11.493 3.146 3.711 1.00 0.00 C ATOM 165 CG LEU A 14 -11.086 3.130 2.239 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.577 3.318 2.169 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.449 1.806 1.571 1.00 0.00 C ATOM 0 HA LEU A 14 -13.587 2.640 3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.982 3.971 4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.146 2.226 4.182 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.615 3.927 1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.257 3.311 1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.308 4.271 2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.084 2.507 2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.145 1.831 0.525 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.936 0.989 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.526 1.651 1.632 1.00 0.00 H new ATOM 179 N PRO A 15 -13.305 1.614 5.738 1.00 0.00 N ATOM 180 CA PRO A 15 -13.455 1.196 7.120 1.00 0.00 C ATOM 181 C PRO A 15 -12.152 1.535 7.862 1.00 0.00 C ATOM 182 O PRO A 15 -11.112 1.769 7.232 1.00 0.00 O ATOM 183 CB PRO A 15 -13.706 -0.310 7.084 1.00 0.00 C ATOM 184 CG PRO A 15 -13.073 -0.747 5.768 1.00 0.00 C ATOM 185 CD PRO A 15 -13.221 0.461 4.853 1.00 0.00 C ATOM 0 HA PRO A 15 -14.276 1.695 7.635 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.248 -0.813 7.936 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.771 -0.540 7.113 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.026 -1.017 5.902 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.577 -1.621 5.356 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.371 0.547 4.177 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -14.114 0.376 4.233 1.00 0.00 H new ATOM 193 N PRO A 16 -12.165 1.554 9.201 1.00 0.00 N ATOM 194 CA PRO A 16 -10.958 1.848 9.956 1.00 0.00 C ATOM 195 C PRO A 16 -9.924 0.762 9.641 1.00 0.00 C ATOM 196 O PRO A 16 -10.275 -0.378 9.321 1.00 0.00 O ATOM 197 CB PRO A 16 -11.391 1.910 11.421 1.00 0.00 C ATOM 198 CG PRO A 16 -12.730 1.172 11.468 1.00 0.00 C ATOM 199 CD PRO A 16 -13.304 1.291 10.060 1.00 0.00 C ATOM 0 HA PRO A 16 -10.481 2.795 9.702 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.656 1.436 12.071 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.496 2.941 11.758 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.594 0.128 11.751 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.399 1.617 12.205 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.815 0.374 9.765 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.035 2.097 10.001 1.00 0.00 H new ATOM 207 N GLY A 17 -8.648 1.120 9.696 1.00 0.00 N ATOM 208 CA GLY A 17 -7.528 0.241 9.417 1.00 0.00 C ATOM 209 C GLY A 17 -7.209 0.149 7.922 1.00 0.00 C ATOM 210 O GLY A 17 -6.099 -0.255 7.570 1.00 0.00 O ATOM 0 H GLY A 17 -8.358 2.065 9.945 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.648 0.599 9.951 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.749 -0.755 9.799 1.00 0.00 H new ATOM 214 N TRP A 18 -8.148 0.463 7.022 1.00 0.00 N ATOM 215 CA TRP A 18 -7.890 0.431 5.587 1.00 0.00 C ATOM 216 C TRP A 18 -7.339 1.802 5.181 1.00 0.00 C ATOM 217 O TRP A 18 -7.771 2.842 5.686 1.00 0.00 O ATOM 218 CB TRP A 18 -9.166 0.072 4.818 1.00 0.00 C ATOM 219 CG TRP A 18 -9.327 -1.392 4.567 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.892 -2.294 5.401 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.938 -2.128 3.370 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.802 -3.553 4.830 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.228 -3.504 3.574 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.386 -1.762 2.124 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.952 -4.468 2.591 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.132 -2.712 1.118 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.427 -4.065 1.352 1.00 0.00 C ATOM 0 H TRP A 18 -9.097 0.743 7.269 1.00 0.00 H new ATOM 0 HA TRP A 18 -7.157 -0.338 5.342 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.030 0.432 5.377 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.163 0.597 3.863 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.341 -2.069 6.357 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.120 -4.411 5.281 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -8.152 -0.724 1.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.142 -5.513 2.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.713 -2.403 0.172 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.250 -4.797 0.578 1.00 0.00 H new ATOM 238 N GLU A 19 -6.399 1.805 4.238 1.00 0.00 N ATOM 239 CA GLU A 19 -5.761 3.014 3.741 1.00 0.00 C ATOM 240 C GLU A 19 -6.051 3.215 2.254 1.00 0.00 C ATOM 241 O GLU A 19 -6.272 2.242 1.518 1.00 0.00 O ATOM 242 CB GLU A 19 -4.245 2.890 3.996 1.00 0.00 C ATOM 243 CG GLU A 19 -3.454 4.174 3.704 1.00 0.00 C ATOM 244 CD GLU A 19 -3.986 5.369 4.489 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.967 5.983 4.020 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.451 5.605 5.600 1.00 0.00 O ATOM 0 H GLU A 19 -6.057 0.953 3.794 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.157 3.886 4.262 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.084 2.605 5.036 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.848 2.083 3.380 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.404 4.017 3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.500 4.393 2.637 1.00 0.00 H new ATOM 253 N ARG A 20 -6.056 4.480 1.825 1.00 0.00 N ATOM 254 CA ARG A 20 -6.274 4.896 0.448 1.00 0.00 C ATOM 255 C ARG A 20 -4.993 5.586 0.043 1.00 0.00 C ATOM 256 O ARG A 20 -4.664 6.648 0.569 1.00 0.00 O ATOM 257 CB ARG A 20 -7.482 5.847 0.374 1.00 0.00 C ATOM 258 CG ARG A 20 -7.576 6.747 -0.869 1.00 0.00 C ATOM 259 CD ARG A 20 -8.925 7.458 -0.944 1.00 0.00 C ATOM 260 NE ARG A 20 -9.245 8.202 0.286 1.00 0.00 N ATOM 261 CZ ARG A 20 -10.421 8.790 0.523 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.349 8.823 -0.429 1.00 0.00 N ATOM 263 NH2 ARG A 20 -10.696 9.294 1.724 1.00 0.00 N ATOM 0 H ARG A 20 -5.902 5.267 2.455 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.499 4.063 -0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.391 5.248 0.430 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.467 6.486 1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.775 7.486 -0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.430 6.146 -1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.922 8.146 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.708 6.724 -1.134 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.523 8.273 1.003 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.162 8.400 -1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.247 9.271 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.006 9.233 2.473 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.597 9.741 1.895 1.00 0.00 H new ATOM 277 N VAL A 21 -4.342 5.052 -0.974 1.00 0.00 N ATOM 278 CA VAL A 21 -3.111 5.586 -1.507 1.00 0.00 C ATOM 279 C VAL A 21 -3.468 6.173 -2.866 1.00 0.00 C ATOM 280 O VAL A 21 -4.350 5.651 -3.561 1.00 0.00 O ATOM 281 CB VAL A 21 -2.053 4.467 -1.598 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.683 5.069 -1.914 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.955 3.647 -0.298 1.00 0.00 C ATOM 0 H VAL A 21 -4.665 4.216 -1.461 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.674 6.358 -0.874 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.367 3.795 -2.396 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.059 4.273 -1.977 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.729 5.598 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.401 5.766 -1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.197 2.872 -0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.680 4.304 0.527 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.919 3.183 -0.087 1.00 0.00 H new ATOM 293 N GLU A 22 -2.808 7.265 -3.220 1.00 0.00 N ATOM 294 CA GLU A 22 -2.942 8.000 -4.462 1.00 0.00 C ATOM 295 C GLU A 22 -1.511 8.128 -4.981 1.00 0.00 C ATOM 296 O GLU A 22 -0.574 8.279 -4.189 1.00 0.00 O ATOM 297 CB GLU A 22 -3.684 9.332 -4.251 1.00 0.00 C ATOM 298 CG GLU A 22 -3.060 10.275 -3.211 1.00 0.00 C ATOM 299 CD GLU A 22 -3.861 11.574 -3.113 1.00 0.00 C ATOM 300 OE1 GLU A 22 -4.831 11.647 -2.325 1.00 0.00 O ATOM 301 OE2 GLU A 22 -3.557 12.527 -3.870 1.00 0.00 O ATOM 0 H GLU A 22 -2.117 7.688 -2.601 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.563 7.498 -5.204 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -3.736 9.855 -5.206 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.709 9.114 -3.951 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.032 9.785 -2.238 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.029 10.497 -3.486 1.00 0.00 H new ATOM 308 N SER A 23 -1.312 7.977 -6.285 1.00 0.00 N ATOM 309 CA SER A 23 0.001 8.051 -6.910 1.00 0.00 C ATOM 310 C SER A 23 -0.164 8.392 -8.381 1.00 0.00 C ATOM 311 O SER A 23 -0.937 7.709 -9.044 1.00 0.00 O ATOM 312 CB SER A 23 0.624 6.655 -6.837 1.00 0.00 C ATOM 313 OG SER A 23 0.841 6.212 -5.510 1.00 0.00 O ATOM 0 H SER A 23 -2.068 7.797 -6.946 1.00 0.00 H new ATOM 0 HA SER A 23 0.614 8.801 -6.411 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.027 5.946 -7.348 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.574 6.659 -7.372 1.00 0.00 H new ATOM 0 HG SER A 23 0.535 6.899 -4.882 1.00 0.00 H new ATOM 319 N SER A 24 0.576 9.355 -8.933 1.00 0.00 N ATOM 320 CA SER A 24 0.455 9.701 -10.353 1.00 0.00 C ATOM 321 C SER A 24 0.768 8.513 -11.277 1.00 0.00 C ATOM 322 O SER A 24 0.173 8.364 -12.341 1.00 0.00 O ATOM 323 CB SER A 24 1.468 10.799 -10.686 1.00 0.00 C ATOM 324 OG SER A 24 1.485 11.833 -9.716 1.00 0.00 O ATOM 0 H SER A 24 1.264 9.908 -8.422 1.00 0.00 H new ATOM 0 HA SER A 24 -0.575 10.018 -10.516 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.463 10.360 -10.762 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.231 11.224 -11.661 1.00 0.00 H new ATOM 0 HG SER A 24 2.147 12.509 -9.970 1.00 0.00 H new ATOM 330 N GLU A 25 1.699 7.657 -10.857 1.00 0.00 N ATOM 331 CA GLU A 25 2.159 6.498 -11.604 1.00 0.00 C ATOM 332 C GLU A 25 1.161 5.335 -11.668 1.00 0.00 C ATOM 333 O GLU A 25 1.330 4.450 -12.508 1.00 0.00 O ATOM 334 CB GLU A 25 3.437 5.992 -10.911 1.00 0.00 C ATOM 335 CG GLU A 25 4.421 5.281 -11.848 1.00 0.00 C ATOM 336 CD GLU A 25 5.406 6.259 -12.485 1.00 0.00 C ATOM 337 OE1 GLU A 25 4.975 7.263 -13.089 1.00 0.00 O ATOM 338 OE2 GLU A 25 6.630 6.043 -12.299 1.00 0.00 O ATOM 0 H GLU A 25 2.166 7.759 -9.956 1.00 0.00 H new ATOM 0 HA GLU A 25 2.312 6.821 -12.634 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.943 6.837 -10.445 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.156 5.308 -10.110 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.971 4.523 -11.290 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.867 4.762 -12.630 1.00 0.00 H new ATOM 345 N PHE A 26 0.136 5.299 -10.807 1.00 0.00 N ATOM 346 CA PHE A 26 -0.830 4.191 -10.789 1.00 0.00 C ATOM 347 C PHE A 26 -2.292 4.642 -10.741 1.00 0.00 C ATOM 348 O PHE A 26 -3.174 3.954 -11.273 1.00 0.00 O ATOM 349 CB PHE A 26 -0.513 3.290 -9.581 1.00 0.00 C ATOM 350 CG PHE A 26 0.951 2.909 -9.430 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.532 1.972 -10.307 1.00 0.00 C ATOM 352 CD2 PHE A 26 1.741 3.505 -8.424 1.00 0.00 C ATOM 353 CE1 PHE A 26 2.892 1.637 -10.182 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.104 3.193 -8.317 1.00 0.00 C ATOM 355 CZ PHE A 26 3.677 2.256 -9.193 1.00 0.00 C ATOM 0 H PHE A 26 -0.047 6.024 -10.113 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.722 3.649 -11.729 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.836 3.799 -8.673 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.104 2.378 -9.662 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.932 1.510 -11.077 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.294 4.205 -7.733 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.333 0.906 -10.844 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.712 3.672 -7.563 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.725 2.010 -9.106 1.00 0.00 H new ATOM 365 N GLY A 27 -2.562 5.786 -10.119 1.00 0.00 N ATOM 366 CA GLY A 27 -3.870 6.394 -9.952 1.00 0.00 C ATOM 367 C GLY A 27 -4.198 6.436 -8.471 1.00 0.00 C ATOM 368 O GLY A 27 -3.788 7.355 -7.757 1.00 0.00 O ATOM 0 H GLY A 27 -1.823 6.345 -9.693 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.875 7.401 -10.369 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.625 5.821 -10.491 1.00 0.00 H new ATOM 372 N THR A 28 -4.909 5.418 -7.999 1.00 0.00 N ATOM 373 CA THR A 28 -5.336 5.283 -6.613 1.00 0.00 C ATOM 374 C THR A 28 -5.429 3.776 -6.330 1.00 0.00 C ATOM 375 O THR A 28 -5.932 3.046 -7.192 1.00 0.00 O ATOM 376 CB THR A 28 -6.710 5.993 -6.431 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.945 6.989 -7.414 1.00 0.00 O ATOM 378 CG2 THR A 28 -6.902 6.711 -5.088 1.00 0.00 C ATOM 0 H THR A 28 -5.212 4.642 -8.588 1.00 0.00 H new ATOM 0 HA THR A 28 -4.639 5.747 -5.915 1.00 0.00 H new ATOM 0 HB THR A 28 -7.404 5.156 -6.508 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.819 7.403 -7.257 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.889 7.173 -5.060 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.815 5.991 -4.275 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.138 7.480 -4.974 1.00 0.00 H new ATOM 386 N TYR A 29 -4.898 3.279 -5.206 1.00 0.00 N ATOM 387 CA TYR A 29 -4.969 1.856 -4.833 1.00 0.00 C ATOM 388 C TYR A 29 -5.143 1.727 -3.320 1.00 0.00 C ATOM 389 O TYR A 29 -4.641 2.566 -2.570 1.00 0.00 O ATOM 390 CB TYR A 29 -3.786 1.041 -5.357 1.00 0.00 C ATOM 391 CG TYR A 29 -2.426 1.492 -4.866 1.00 0.00 C ATOM 392 CD1 TYR A 29 -1.711 2.482 -5.574 1.00 0.00 C ATOM 393 CD2 TYR A 29 -1.895 0.917 -3.692 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.450 2.897 -5.108 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.624 1.312 -3.238 1.00 0.00 C ATOM 396 CZ TYR A 29 0.101 2.297 -3.950 1.00 0.00 C ATOM 397 OH TYR A 29 1.336 2.657 -3.510 1.00 0.00 O ATOM 0 H TYR A 29 -4.404 3.854 -4.524 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.844 1.425 -5.320 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.930 -0.002 -5.074 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.793 1.079 -6.446 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.130 2.919 -6.469 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.461 0.178 -3.145 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.095 3.669 -5.631 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.203 0.865 -2.349 1.00 0.00 H new ATOM 0 HH TYR A 29 1.557 2.147 -2.703 1.00 0.00 H new ATOM 407 N TYR A 30 -5.914 0.749 -2.846 1.00 0.00 N ATOM 408 CA TYR A 30 -6.178 0.545 -1.424 1.00 0.00 C ATOM 409 C TYR A 30 -5.233 -0.516 -0.870 1.00 0.00 C ATOM 410 O TYR A 30 -4.763 -1.372 -1.628 1.00 0.00 O ATOM 411 CB TYR A 30 -7.648 0.133 -1.225 1.00 0.00 C ATOM 412 CG TYR A 30 -8.699 1.104 -1.743 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.736 2.424 -1.264 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.631 0.699 -2.716 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.672 3.343 -1.770 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.561 1.610 -3.251 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.577 2.943 -2.779 1.00 0.00 C ATOM 418 OH TYR A 30 -11.439 3.857 -3.303 1.00 0.00 O ATOM 0 H TYR A 30 -6.378 0.068 -3.447 1.00 0.00 H new ATOM 0 HA TYR A 30 -6.004 1.474 -0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.802 -0.829 -1.713 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.819 -0.019 -0.159 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.039 2.736 -0.500 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.633 -0.326 -3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.699 4.353 -1.388 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -11.256 1.294 -4.015 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.995 3.428 -3.986 1.00 0.00 H new ATOM 428 N VAL A 31 -4.993 -0.490 0.445 1.00 0.00 N ATOM 429 CA VAL A 31 -4.119 -1.437 1.140 1.00 0.00 C ATOM 430 C VAL A 31 -4.848 -1.984 2.374 1.00 0.00 C ATOM 431 O VAL A 31 -5.584 -1.264 3.059 1.00 0.00 O ATOM 432 CB VAL A 31 -2.772 -0.772 1.515 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.791 -1.759 2.171 1.00 0.00 C ATOM 434 CG2 VAL A 31 -2.035 -0.178 0.304 1.00 0.00 C ATOM 0 H VAL A 31 -5.409 0.203 1.067 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.885 -2.270 0.478 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.057 0.017 2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.863 -1.242 2.414 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.233 -2.159 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.581 -2.576 1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.099 0.273 0.633 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.824 -0.968 -0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.659 0.583 -0.165 1.00 0.00 H new ATOM 444 N ASP A 32 -4.642 -3.272 2.647 1.00 0.00 N ATOM 445 CA ASP A 32 -5.195 -4.041 3.757 1.00 0.00 C ATOM 446 C ASP A 32 -4.077 -4.247 4.771 1.00 0.00 C ATOM 447 O ASP A 32 -3.140 -4.997 4.500 1.00 0.00 O ATOM 448 CB ASP A 32 -5.681 -5.403 3.242 1.00 0.00 C ATOM 449 CG ASP A 32 -6.340 -6.282 4.296 1.00 0.00 C ATOM 450 OD1 ASP A 32 -5.889 -6.316 5.452 1.00 0.00 O ATOM 451 OD2 ASP A 32 -7.262 -7.055 3.946 1.00 0.00 O ATOM 0 H ASP A 32 -4.041 -3.845 2.055 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.036 -3.518 4.212 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.390 -5.238 2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.832 -5.940 2.819 1.00 0.00 H new ATOM 456 N HIS A 33 -4.135 -3.582 5.923 1.00 0.00 N ATOM 457 CA HIS A 33 -3.102 -3.714 6.952 1.00 0.00 C ATOM 458 C HIS A 33 -3.148 -5.072 7.665 1.00 0.00 C ATOM 459 O HIS A 33 -2.129 -5.516 8.198 1.00 0.00 O ATOM 460 CB HIS A 33 -3.253 -2.588 7.994 1.00 0.00 C ATOM 461 CG HIS A 33 -2.097 -1.632 8.054 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.871 -1.876 8.674 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.091 -0.381 7.520 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.153 -0.753 8.509 1.00 0.00 C ATOM 465 NE2 HIS A 33 -0.856 0.150 7.807 1.00 0.00 N ATOM 0 H HIS A 33 -4.890 -2.942 6.169 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.139 -3.640 6.446 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.161 -2.026 7.773 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.387 -3.037 8.978 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.894 0.098 6.980 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.847 -0.598 8.887 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.528 1.076 7.532 1.00 0.00 H new ATOM 473 N THR A 34 -4.302 -5.739 7.709 1.00 0.00 N ATOM 474 CA THR A 34 -4.483 -7.023 8.378 1.00 0.00 C ATOM 475 C THR A 34 -3.772 -8.138 7.614 1.00 0.00 C ATOM 476 O THR A 34 -3.140 -8.995 8.236 1.00 0.00 O ATOM 477 CB THR A 34 -5.998 -7.320 8.506 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.632 -6.315 9.287 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.322 -8.691 9.111 1.00 0.00 C ATOM 0 H THR A 34 -5.155 -5.392 7.270 1.00 0.00 H new ATOM 0 HA THR A 34 -4.042 -6.975 9.374 1.00 0.00 H new ATOM 0 HB THR A 34 -6.378 -7.325 7.485 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.589 -6.512 9.360 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.403 -8.819 9.165 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.895 -9.475 8.485 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.898 -8.756 10.113 1.00 0.00 H new ATOM 487 N ASN A 35 -3.858 -8.128 6.284 1.00 0.00 N ATOM 488 CA ASN A 35 -3.270 -9.148 5.422 1.00 0.00 C ATOM 489 C ASN A 35 -2.022 -8.663 4.690 1.00 0.00 C ATOM 490 O ASN A 35 -1.288 -9.489 4.149 1.00 0.00 O ATOM 491 CB ASN A 35 -4.318 -9.598 4.381 1.00 0.00 C ATOM 492 CG ASN A 35 -5.545 -10.269 4.990 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.536 -11.470 5.255 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.623 -9.542 5.223 1.00 0.00 N ATOM 0 H ASN A 35 -4.347 -7.397 5.768 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.969 -9.976 6.064 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.639 -8.730 3.805 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.848 -10.289 3.682 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.454 -9.976 5.625 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.624 -8.546 5.001 1.00 0.00 H new ATOM 501 N LYS A 36 -1.723 -7.360 4.737 1.00 0.00 N ATOM 502 CA LYS A 36 -0.608 -6.703 4.055 1.00 0.00 C ATOM 503 C LYS A 36 -0.742 -7.015 2.568 1.00 0.00 C ATOM 504 O LYS A 36 0.126 -7.647 1.962 1.00 0.00 O ATOM 505 CB LYS A 36 0.765 -7.031 4.668 1.00 0.00 C ATOM 506 CG LYS A 36 0.980 -6.451 6.075 1.00 0.00 C ATOM 507 CD LYS A 36 1.236 -4.943 6.112 1.00 0.00 C ATOM 508 CE LYS A 36 1.571 -4.497 7.536 1.00 0.00 C ATOM 509 NZ LYS A 36 0.387 -4.399 8.410 1.00 0.00 N ATOM 0 H LYS A 36 -2.283 -6.703 5.281 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.660 -5.623 4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.882 -8.114 4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.545 -6.652 4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.102 -6.672 6.682 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.825 -6.961 6.538 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.057 -4.690 5.442 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.356 -4.409 5.754 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.279 -5.201 7.973 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.068 -3.527 7.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.618 -4.776 9.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.101 -3.403 8.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.394 -4.949 7.999 1.00 0.00 H new ATOM 523 N ARG A 37 -1.878 -6.608 1.997 1.00 0.00 N ATOM 524 CA ARG A 37 -2.249 -6.797 0.593 1.00 0.00 C ATOM 525 C ARG A 37 -2.619 -5.452 -0.013 1.00 0.00 C ATOM 526 O ARG A 37 -2.841 -4.505 0.740 1.00 0.00 O ATOM 527 CB ARG A 37 -3.502 -7.687 0.504 1.00 0.00 C ATOM 528 CG ARG A 37 -3.334 -9.142 0.950 1.00 0.00 C ATOM 529 CD ARG A 37 -2.760 -9.995 -0.177 1.00 0.00 C ATOM 530 NE ARG A 37 -3.056 -11.415 0.026 1.00 0.00 N ATOM 531 CZ ARG A 37 -3.035 -12.368 -0.907 1.00 0.00 C ATOM 532 NH1 ARG A 37 -2.619 -12.125 -2.148 1.00 0.00 N ATOM 533 NH2 ARG A 37 -3.444 -13.583 -0.571 1.00 0.00 N ATOM 0 H ARG A 37 -2.598 -6.115 2.526 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.409 -7.252 0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.288 -7.233 1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.851 -7.684 -0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.675 -9.187 1.817 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.298 -9.545 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.174 -9.668 -1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.681 -9.851 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.302 -11.703 0.973 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.305 -11.190 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.614 -12.874 -2.840 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.763 -13.769 0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.439 -14.332 -1.263 1.00 0.00 H new ATOM 547 N ALA A 38 -2.721 -5.380 -1.340 1.00 0.00 N ATOM 548 CA ALA A 38 -3.107 -4.189 -2.088 1.00 0.00 C ATOM 549 C ALA A 38 -4.166 -4.617 -3.122 1.00 0.00 C ATOM 550 O ALA A 38 -4.106 -5.741 -3.653 1.00 0.00 O ATOM 551 CB ALA A 38 -1.877 -3.533 -2.732 1.00 0.00 C ATOM 0 H ALA A 38 -2.530 -6.180 -1.943 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.536 -3.432 -1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.186 -2.646 -3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.168 -3.247 -1.955 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.403 -4.239 -3.413 1.00 0.00 H new ATOM 557 N GLN A 39 -5.144 -3.757 -3.426 1.00 0.00 N ATOM 558 CA GLN A 39 -6.192 -4.062 -4.403 1.00 0.00 C ATOM 559 C GLN A 39 -6.696 -2.813 -5.128 1.00 0.00 C ATOM 560 O GLN A 39 -6.499 -1.676 -4.681 1.00 0.00 O ATOM 561 CB GLN A 39 -7.331 -4.892 -3.773 1.00 0.00 C ATOM 562 CG GLN A 39 -8.141 -4.205 -2.663 1.00 0.00 C ATOM 563 CD GLN A 39 -9.186 -5.157 -2.068 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.890 -6.313 -1.762 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.425 -4.723 -1.912 1.00 0.00 N ATOM 0 H GLN A 39 -5.230 -2.833 -3.003 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.741 -4.687 -5.174 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.019 -5.186 -4.566 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.902 -5.808 -3.367 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.468 -3.863 -1.877 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.637 -3.322 -3.065 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.666 -3.765 -2.167 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -11.140 -5.346 -1.537 1.00 0.00 H new ATOM 574 N TYR A 40 -7.388 -3.037 -6.244 1.00 0.00 N ATOM 575 CA TYR A 40 -7.955 -2.017 -7.118 1.00 0.00 C ATOM 576 C TYR A 40 -9.477 -1.861 -6.947 1.00 0.00 C ATOM 577 O TYR A 40 -10.156 -1.404 -7.866 1.00 0.00 O ATOM 578 CB TYR A 40 -7.564 -2.309 -8.570 1.00 0.00 C ATOM 579 CG TYR A 40 -6.077 -2.355 -8.854 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.313 -1.171 -8.879 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.479 -3.582 -9.184 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.978 -1.201 -9.321 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.146 -3.624 -9.610 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.407 -2.427 -9.725 1.00 0.00 C ATOM 585 OH TYR A 40 -2.159 -2.482 -10.259 1.00 0.00 O ATOM 0 H TYR A 40 -7.576 -3.982 -6.578 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.534 -1.054 -6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.000 -3.265 -8.859 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -8.014 -1.548 -9.208 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.754 -0.239 -8.558 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.049 -4.496 -9.109 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.394 -0.293 -9.351 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.684 -4.570 -9.850 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.613 -1.757 -9.889 1.00 0.00 H new ATOM 595 N ARG A 41 -10.057 -2.324 -5.832 1.00 0.00 N ATOM 596 CA ARG A 41 -11.495 -2.210 -5.568 1.00 0.00 C ATOM 597 C ARG A 41 -11.729 -1.909 -4.096 1.00 0.00 C ATOM 598 O ARG A 41 -10.897 -2.271 -3.261 1.00 0.00 O ATOM 599 CB ARG A 41 -12.268 -3.466 -6.007 1.00 0.00 C ATOM 600 CG ARG A 41 -11.737 -4.800 -5.454 1.00 0.00 C ATOM 601 CD ARG A 41 -11.037 -5.612 -6.547 1.00 0.00 C ATOM 602 NE ARG A 41 -10.631 -6.936 -6.054 1.00 0.00 N ATOM 603 CZ ARG A 41 -10.535 -8.060 -6.773 1.00 0.00 C ATOM 604 NH1 ARG A 41 -10.782 -8.092 -8.079 1.00 0.00 N ATOM 605 NH2 ARG A 41 -10.175 -9.180 -6.159 1.00 0.00 N ATOM 0 H ARG A 41 -9.540 -2.789 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.880 -1.383 -6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.309 -3.355 -5.702 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.258 -3.515 -7.096 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.041 -4.607 -4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.562 -5.379 -5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.705 -5.729 -7.400 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.160 -5.069 -6.901 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.399 -7.005 -5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.056 -7.239 -8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.698 -8.969 -8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.978 -9.172 -5.158 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.096 -10.049 -6.688 1.00 0.00 H new ATOM 619 N HIS A 42 -12.833 -1.238 -3.781 1.00 0.00 N ATOM 620 CA HIS A 42 -13.189 -0.877 -2.411 1.00 0.00 C ATOM 621 C HIS A 42 -13.338 -2.162 -1.582 1.00 0.00 C ATOM 622 O HIS A 42 -13.879 -3.138 -2.107 1.00 0.00 O ATOM 623 CB HIS A 42 -14.491 -0.058 -2.400 1.00 0.00 C ATOM 624 CG HIS A 42 -14.560 0.994 -1.321 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.351 0.941 -0.178 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.935 2.204 -1.367 1.00 0.00 C ATOM 627 CE1 HIS A 42 -15.202 2.131 0.430 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.349 2.909 -0.261 1.00 0.00 N ATOM 0 H HIS A 42 -13.512 -0.926 -4.475 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.405 -0.260 -1.973 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.609 0.426 -3.370 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.333 -0.740 -2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.247 2.544 -2.126 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.697 2.422 1.345 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -14.060 3.854 -0.009 1.00 0.00 H new ATOM 636 N PRO A 43 -12.887 -2.192 -0.318 1.00 0.00 N ATOM 637 CA PRO A 43 -12.982 -3.359 0.543 1.00 0.00 C ATOM 638 C PRO A 43 -14.438 -3.730 0.842 1.00 0.00 C ATOM 639 O PRO A 43 -15.074 -3.165 1.734 1.00 0.00 O ATOM 640 CB PRO A 43 -12.174 -3.016 1.795 1.00 0.00 C ATOM 641 CG PRO A 43 -12.160 -1.495 1.844 1.00 0.00 C ATOM 642 CD PRO A 43 -12.232 -1.098 0.375 1.00 0.00 C ATOM 0 HA PRO A 43 -12.577 -4.251 0.064 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.633 -3.436 2.690 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.163 -3.419 1.736 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -13.006 -1.103 2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.255 -1.116 2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.791 -0.171 0.251 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.235 -0.925 -0.029 1.00 0.00 H new ATOM 871 N LEU B 14 13.364 4.801 -4.280 1.00 0.00 N ATOM 872 CA LEU B 14 12.803 3.493 -4.601 1.00 0.00 C ATOM 873 C LEU B 14 12.946 3.132 -6.075 1.00 0.00 C ATOM 874 O LEU B 14 13.014 4.037 -6.917 1.00 0.00 O ATOM 875 CB LEU B 14 11.293 3.516 -4.305 1.00 0.00 C ATOM 876 CG LEU B 14 10.933 3.526 -2.817 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.426 3.695 -2.682 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.300 2.212 -2.127 1.00 0.00 C ATOM 0 HA LEU B 14 13.347 2.763 -4.001 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.858 4.397 -4.776 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.832 2.645 -4.771 1.00 0.00 H new ATOM 0 HG LEU B 14 11.488 4.340 -2.351 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.154 3.704 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.123 4.635 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU B 14 8.921 2.867 -3.180 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.026 2.266 -1.073 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.763 1.390 -2.600 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.373 2.042 -2.215 1.00 0.00 H new ATOM 890 N PRO B 15 12.947 1.827 -6.397 1.00 0.00 N ATOM 891 CA PRO B 15 13.028 1.370 -7.771 1.00 0.00 C ATOM 892 C PRO B 15 11.714 1.705 -8.491 1.00 0.00 C ATOM 893 O PRO B 15 10.703 1.971 -7.833 1.00 0.00 O ATOM 894 CB PRO B 15 13.262 -0.140 -7.709 1.00 0.00 C ATOM 895 CG PRO B 15 12.711 -0.540 -6.347 1.00 0.00 C ATOM 896 CD PRO B 15 12.880 0.699 -5.480 1.00 0.00 C ATOM 0 HA PRO B 15 13.835 1.853 -8.323 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.745 -0.658 -8.517 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.320 -0.384 -7.799 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.664 -0.835 -6.415 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.255 -1.389 -5.934 1.00 0.00 H new ATOM 0 HD2 PRO B 15 12.044 0.808 -4.789 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.786 0.632 -4.877 1.00 0.00 H new ATOM 904 N PRO B 16 11.709 1.700 -9.832 1.00 0.00 N ATOM 905 CA PRO B 16 10.510 1.984 -10.594 1.00 0.00 C ATOM 906 C PRO B 16 9.494 0.890 -10.279 1.00 0.00 C ATOM 907 O PRO B 16 9.852 -0.285 -10.155 1.00 0.00 O ATOM 908 CB PRO B 16 10.931 2.023 -12.063 1.00 0.00 C ATOM 909 CG PRO B 16 12.198 1.172 -12.085 1.00 0.00 C ATOM 910 CD PRO B 16 12.819 1.397 -10.708 1.00 0.00 C ATOM 0 HA PRO B 16 10.041 2.937 -10.349 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.159 1.613 -12.714 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.124 3.042 -12.400 1.00 0.00 H new ATOM 0 HG2 PRO B 16 11.969 0.120 -12.252 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.873 1.482 -12.883 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.356 0.511 -10.370 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.537 2.216 -10.730 1.00 0.00 H new ATOM 918 N GLY B 17 8.232 1.279 -10.134 1.00 0.00 N ATOM 919 CA GLY B 17 7.159 0.351 -9.822 1.00 0.00 C ATOM 920 C GLY B 17 6.932 0.201 -8.321 1.00 0.00 C ATOM 921 O GLY B 17 5.938 -0.423 -7.959 1.00 0.00 O ATOM 0 H GLY B 17 7.927 2.248 -10.230 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.238 0.695 -10.293 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.391 -0.624 -10.250 1.00 0.00 H new ATOM 925 N TRP B 18 7.814 0.704 -7.448 1.00 0.00 N ATOM 926 CA TRP B 18 7.623 0.631 -6.000 1.00 0.00 C ATOM 927 C TRP B 18 7.131 1.990 -5.510 1.00 0.00 C ATOM 928 O TRP B 18 7.401 3.010 -6.142 1.00 0.00 O ATOM 929 CB TRP B 18 8.937 0.270 -5.303 1.00 0.00 C ATOM 930 CG TRP B 18 9.107 -1.190 -5.060 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.595 -2.097 -5.932 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.726 -1.933 -3.872 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.591 -3.345 -5.344 1.00 0.00 N ATOM 934 CE2 TRP B 18 9.086 -3.299 -4.059 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.108 -1.580 -2.655 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.905 -4.257 -3.048 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.887 -2.548 -1.657 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.328 -3.873 -1.825 1.00 0.00 C ATOM 0 H TRP B 18 8.677 1.171 -7.728 1.00 0.00 H new ATOM 0 HA TRP B 18 6.891 -0.142 -5.765 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.769 0.627 -5.909 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.988 0.796 -4.350 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.935 -1.880 -6.934 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.920 -4.196 -5.801 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.801 -0.558 -2.487 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.207 -5.281 -3.209 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.372 -2.269 -0.750 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.224 -4.588 -1.022 1.00 0.00 H new ATOM 949 N GLU B 19 6.470 2.034 -4.353 1.00 0.00 N ATOM 950 CA GLU B 19 5.970 3.283 -3.788 1.00 0.00 C ATOM 951 C GLU B 19 6.041 3.240 -2.253 1.00 0.00 C ATOM 952 O GLU B 19 5.892 2.169 -1.651 1.00 0.00 O ATOM 953 CB GLU B 19 4.524 3.451 -4.283 1.00 0.00 C ATOM 954 CG GLU B 19 3.928 4.842 -4.044 1.00 0.00 C ATOM 955 CD GLU B 19 4.621 5.946 -4.853 1.00 0.00 C ATOM 956 OE1 GLU B 19 4.787 5.804 -6.090 1.00 0.00 O ATOM 957 OE2 GLU B 19 5.054 6.941 -4.231 1.00 0.00 O ATOM 0 H GLU B 19 6.268 1.210 -3.786 1.00 0.00 H new ATOM 0 HA GLU B 19 6.575 4.132 -4.105 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.491 3.234 -5.351 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.896 2.710 -3.788 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.869 4.825 -4.299 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.996 5.081 -2.983 1.00 0.00 H new ATOM 964 N ARG B 20 6.278 4.397 -1.624 1.00 0.00 N ATOM 965 CA ARG B 20 6.350 4.583 -0.177 1.00 0.00 C ATOM 966 C ARG B 20 5.025 5.240 0.188 1.00 0.00 C ATOM 967 O ARG B 20 4.594 6.187 -0.477 1.00 0.00 O ATOM 968 CB ARG B 20 7.544 5.475 0.212 1.00 0.00 C ATOM 969 CG ARG B 20 7.735 5.576 1.735 1.00 0.00 C ATOM 970 CD ARG B 20 9.094 6.192 2.101 1.00 0.00 C ATOM 971 NE ARG B 20 9.263 7.550 1.545 1.00 0.00 N ATOM 972 CZ ARG B 20 10.388 8.028 0.994 1.00 0.00 C ATOM 973 NH1 ARG B 20 11.539 7.363 1.076 1.00 0.00 N ATOM 974 NH2 ARG B 20 10.367 9.193 0.365 1.00 0.00 N ATOM 0 H ARG B 20 6.431 5.266 -2.136 1.00 0.00 H new ATOM 0 HA ARG B 20 6.503 3.643 0.354 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.453 5.076 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.396 6.474 -0.199 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.935 6.181 2.162 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.655 4.583 2.178 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.192 6.231 3.186 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.893 5.549 1.732 1.00 0.00 H new ATOM 0 HE ARG B 20 8.458 8.175 1.583 1.00 0.00 H new ATOM 0 HH11 ARG B 20 11.578 6.469 1.566 1.00 0.00 H new ATOM 0 HH12 ARG B 20 12.382 7.747 0.649 1.00 0.00 H new ATOM 0 HH21 ARG B 20 9.498 9.723 0.301 1.00 0.00 H new ATOM 0 HH22 ARG B 20 11.220 9.561 -0.056 1.00 0.00 H new ATOM 988 N VAL B 21 4.410 4.767 1.261 1.00 0.00 N ATOM 989 CA VAL B 21 3.132 5.240 1.742 1.00 0.00 C ATOM 990 C VAL B 21 3.282 5.699 3.187 1.00 0.00 C ATOM 991 O VAL B 21 3.690 4.917 4.050 1.00 0.00 O ATOM 992 CB VAL B 21 2.123 4.083 1.622 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.759 4.538 2.139 1.00 0.00 C ATOM 994 CG2 VAL B 21 2.006 3.565 0.178 1.00 0.00 C ATOM 0 H VAL B 21 4.803 4.021 1.835 1.00 0.00 H new ATOM 0 HA VAL B 21 2.775 6.087 1.156 1.00 0.00 H new ATOM 0 HB VAL B 21 2.487 3.255 2.229 1.00 0.00 H new ATOM 0 HG11 VAL B 21 0.046 3.718 2.054 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.847 4.835 3.184 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.410 5.385 1.549 1.00 0.00 H new ATOM 0 HG21 VAL B 21 1.283 2.750 0.141 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.674 4.374 -0.473 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.978 3.204 -0.159 1.00 0.00 H new ATOM 1004 N GLU B 22 2.985 6.963 3.462 1.00 0.00 N ATOM 1005 CA GLU B 22 3.039 7.550 4.788 1.00 0.00 C ATOM 1006 C GLU B 22 1.602 7.857 5.201 1.00 0.00 C ATOM 1007 O GLU B 22 0.813 8.361 4.401 1.00 0.00 O ATOM 1008 CB GLU B 22 4.007 8.732 4.854 1.00 0.00 C ATOM 1009 CG GLU B 22 3.684 9.927 3.945 1.00 0.00 C ATOM 1010 CD GLU B 22 4.744 11.015 4.107 1.00 0.00 C ATOM 1011 OE1 GLU B 22 5.140 11.295 5.264 1.00 0.00 O ATOM 1012 OE2 GLU B 22 5.219 11.579 3.091 1.00 0.00 O ATOM 0 H GLU B 22 2.691 7.625 2.744 1.00 0.00 H new ATOM 0 HA GLU B 22 3.459 6.858 5.517 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.045 9.086 5.884 1.00 0.00 H new ATOM 0 HB3 GLU B 22 5.005 8.372 4.604 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.642 9.602 2.906 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.701 10.327 4.193 1.00 0.00 H new ATOM 1019 N SER B 23 1.280 7.545 6.454 1.00 0.00 N ATOM 1020 CA SER B 23 -0.028 7.715 7.057 1.00 0.00 C ATOM 1021 C SER B 23 0.149 8.131 8.507 1.00 0.00 C ATOM 1022 O SER B 23 0.943 7.502 9.207 1.00 0.00 O ATOM 1023 CB SER B 23 -0.703 6.338 7.109 1.00 0.00 C ATOM 1024 OG SER B 23 -0.840 5.702 5.855 1.00 0.00 O ATOM 0 H SER B 23 1.960 7.148 7.102 1.00 0.00 H new ATOM 0 HA SER B 23 -0.601 8.449 6.490 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.126 5.690 7.769 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.691 6.449 7.555 1.00 0.00 H new ATOM 0 HG SER B 23 -1.791 5.618 5.633 1.00 0.00 H new ATOM 1030 N SER B 24 -0.585 9.108 9.024 1.00 0.00 N ATOM 1031 CA SER B 24 -0.425 9.465 10.430 1.00 0.00 C ATOM 1032 C SER B 24 -0.897 8.336 11.351 1.00 0.00 C ATOM 1033 O SER B 24 -0.338 8.164 12.428 1.00 0.00 O ATOM 1034 CB SER B 24 -1.184 10.752 10.712 1.00 0.00 C ATOM 1035 OG SER B 24 -0.392 11.788 10.162 1.00 0.00 O ATOM 0 H SER B 24 -1.277 9.654 8.511 1.00 0.00 H new ATOM 0 HA SER B 24 0.634 9.621 10.634 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.174 10.731 10.256 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.329 10.895 11.783 1.00 0.00 H new ATOM 0 HG SER B 24 -0.832 12.651 10.311 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.853 7.520 10.911 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.408 6.422 11.692 1.00 0.00 C ATOM 1043 C GLU B 25 -1.497 5.187 11.794 1.00 0.00 C ATOM 1044 O GLU B 25 -1.657 4.376 12.708 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.712 6.023 10.997 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.620 5.060 11.766 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.266 5.655 13.022 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -4.593 5.819 14.065 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -6.492 5.914 12.961 1.00 0.00 O ATOM 0 H GLU B 25 -2.270 7.607 9.984 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.543 6.766 12.717 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.278 6.930 10.783 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.464 5.568 10.038 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.408 4.714 11.098 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.038 4.184 12.053 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.547 5.020 10.868 1.00 0.00 N ATOM 1057 CA PHE B 26 0.353 3.859 10.857 1.00 0.00 C ATOM 1058 C PHE B 26 1.841 4.198 10.862 1.00 0.00 C ATOM 1059 O PHE B 26 2.645 3.358 11.266 1.00 0.00 O ATOM 1060 CB PHE B 26 0.042 2.983 9.634 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.431 2.710 9.405 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.165 1.949 10.333 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.066 3.197 8.248 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.529 1.693 10.115 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.429 2.947 8.037 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.167 2.209 8.975 1.00 0.00 C ATOM 0 H PHE B 26 -0.380 5.681 10.109 1.00 0.00 H new ATOM 0 HA PHE B 26 0.163 3.332 11.792 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.450 3.466 8.746 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.560 2.031 9.746 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.679 1.560 11.215 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.503 3.764 7.522 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -4.087 1.099 10.824 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -3.913 3.324 7.148 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.222 2.038 8.821 1.00 0.00 H new ATOM 1076 N GLY B 27 2.225 5.393 10.427 1.00 0.00 N ATOM 1077 CA GLY B 27 3.601 5.856 10.363 1.00 0.00 C ATOM 1078 C GLY B 27 4.002 5.896 8.898 1.00 0.00 C ATOM 1079 O GLY B 27 3.688 6.857 8.187 1.00 0.00 O ATOM 0 H GLY B 27 1.558 6.091 10.097 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.694 6.844 10.813 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.257 5.188 10.922 1.00 0.00 H new ATOM 1083 N THR B 28 4.694 4.869 8.418 1.00 0.00 N ATOM 1084 CA THR B 28 5.130 4.750 7.032 1.00 0.00 C ATOM 1085 C THR B 28 5.390 3.269 6.729 1.00 0.00 C ATOM 1086 O THR B 28 5.806 2.516 7.619 1.00 0.00 O ATOM 1087 CB THR B 28 6.389 5.629 6.808 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.073 7.006 6.963 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.017 5.498 5.414 1.00 0.00 C ATOM 0 H THR B 28 4.974 4.077 8.996 1.00 0.00 H new ATOM 0 HA THR B 28 4.362 5.108 6.346 1.00 0.00 H new ATOM 0 HB THR B 28 7.099 5.269 7.553 1.00 0.00 H new ATOM 0 HG1 THR B 28 5.108 7.107 7.101 1.00 0.00 H new ATOM 0 HG21 THR B 28 7.890 6.147 5.346 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.319 4.464 5.247 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.288 5.790 4.658 1.00 0.00 H new ATOM 1097 N TYR B 29 5.108 2.842 5.499 1.00 0.00 N ATOM 1098 CA TYR B 29 5.334 1.497 4.982 1.00 0.00 C ATOM 1099 C TYR B 29 5.533 1.637 3.464 1.00 0.00 C ATOM 1100 O TYR B 29 5.452 2.743 2.927 1.00 0.00 O ATOM 1101 CB TYR B 29 4.195 0.541 5.378 1.00 0.00 C ATOM 1102 CG TYR B 29 2.817 0.900 4.867 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.006 1.764 5.624 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.353 0.380 3.644 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.746 2.151 5.143 1.00 0.00 C ATOM 1106 CE2 TYR B 29 1.083 0.749 3.170 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.283 1.647 3.910 1.00 0.00 C ATOM 1108 OH TYR B 29 -0.951 1.984 3.450 1.00 0.00 O ATOM 0 H TYR B 29 4.694 3.459 4.801 1.00 0.00 H new ATOM 0 HA TYR B 29 6.223 1.042 5.418 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.445 -0.457 5.019 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.154 0.488 6.466 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.354 2.131 6.578 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.970 -0.299 3.073 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.133 2.832 5.715 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.718 0.345 2.237 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.108 1.549 2.586 1.00 0.00 H new ATOM 1118 N TYR B 30 5.794 0.546 2.747 1.00 0.00 N ATOM 1119 CA TYR B 30 5.994 0.532 1.305 1.00 0.00 C ATOM 1120 C TYR B 30 5.070 -0.527 0.723 1.00 0.00 C ATOM 1121 O TYR B 30 4.689 -1.465 1.435 1.00 0.00 O ATOM 1122 CB TYR B 30 7.443 0.147 0.992 1.00 0.00 C ATOM 1123 CG TYR B 30 8.529 0.961 1.664 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.989 0.580 2.937 1.00 0.00 C ATOM 1125 CD2 TYR B 30 9.106 2.060 1.002 1.00 0.00 C ATOM 1126 CE1 TYR B 30 10.045 1.279 3.538 1.00 0.00 C ATOM 1127 CE2 TYR B 30 10.165 2.768 1.599 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.646 2.364 2.867 1.00 0.00 C ATOM 1129 OH TYR B 30 11.718 2.966 3.445 1.00 0.00 O ATOM 0 H TYR B 30 5.874 -0.379 3.169 1.00 0.00 H new ATOM 0 HA TYR B 30 5.783 1.514 0.882 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.583 -0.898 1.267 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.587 0.215 -0.086 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.529 -0.251 3.451 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.735 2.361 0.033 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.399 0.986 4.516 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.608 3.614 1.093 1.00 0.00 H new ATOM 0 HH TYR B 30 12.031 3.697 2.872 1.00 0.00 H new ATOM 1139 N VAL B 31 4.748 -0.422 -0.565 1.00 0.00 N ATOM 1140 CA VAL B 31 3.885 -1.381 -1.238 1.00 0.00 C ATOM 1141 C VAL B 31 4.549 -1.789 -2.553 1.00 0.00 C ATOM 1142 O VAL B 31 4.996 -0.938 -3.328 1.00 0.00 O ATOM 1143 CB VAL B 31 2.460 -0.810 -1.406 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.530 -1.804 -2.123 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.809 -0.469 -0.061 1.00 0.00 C ATOM 0 H VAL B 31 5.080 0.331 -1.168 1.00 0.00 H new ATOM 0 HA VAL B 31 3.761 -2.283 -0.638 1.00 0.00 H new ATOM 0 HB VAL B 31 2.582 0.096 -2.000 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.537 -1.366 -2.222 1.00 0.00 H new ATOM 0 HG12 VAL B 31 1.929 -2.027 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.464 -2.724 -1.543 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.809 -0.071 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.742 -1.369 0.550 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.413 0.276 0.457 1.00 0.00 H new ATOM 1155 N ASP B 32 4.602 -3.101 -2.774 1.00 0.00 N ATOM 1156 CA ASP B 32 5.168 -3.783 -3.933 1.00 0.00 C ATOM 1157 C ASP B 32 4.056 -3.974 -4.942 1.00 0.00 C ATOM 1158 O ASP B 32 3.196 -4.826 -4.732 1.00 0.00 O ATOM 1159 CB ASP B 32 5.692 -5.168 -3.502 1.00 0.00 C ATOM 1160 CG ASP B 32 6.495 -5.889 -4.583 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.476 -5.488 -5.763 1.00 0.00 O ATOM 1162 OD2 ASP B 32 7.138 -6.917 -4.255 1.00 0.00 O ATOM 0 H ASP B 32 4.222 -3.763 -2.097 1.00 0.00 H new ATOM 0 HA ASP B 32 5.986 -3.201 -4.358 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.317 -5.050 -2.617 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.846 -5.792 -3.214 1.00 0.00 H new ATOM 1167 N HIS B 33 4.014 -3.182 -6.008 1.00 0.00 N ATOM 1168 CA HIS B 33 2.953 -3.332 -7.001 1.00 0.00 C ATOM 1169 C HIS B 33 3.048 -4.668 -7.739 1.00 0.00 C ATOM 1170 O HIS B 33 2.019 -5.189 -8.173 1.00 0.00 O ATOM 1171 CB HIS B 33 2.967 -2.172 -8.000 1.00 0.00 C ATOM 1172 CG HIS B 33 1.849 -1.173 -7.837 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.555 -1.304 -8.345 1.00 0.00 N ATOM 1174 CD2 HIS B 33 1.947 0.022 -7.196 1.00 0.00 C ATOM 1175 CE1 HIS B 33 -0.077 -0.155 -8.042 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.724 0.641 -7.318 1.00 0.00 N ATOM 0 H HIS B 33 4.688 -2.442 -6.206 1.00 0.00 H new ATOM 0 HA HIS B 33 2.007 -3.316 -6.461 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.918 -1.647 -7.910 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.923 -2.582 -9.009 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.817 0.411 -6.689 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -1.086 0.091 -8.339 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.471 1.548 -6.926 1.00 0.00 H new ATOM 1184 N THR B 34 4.233 -5.260 -7.862 1.00 0.00 N ATOM 1185 CA THR B 34 4.447 -6.525 -8.554 1.00 0.00 C ATOM 1186 C THR B 34 3.833 -7.711 -7.810 1.00 0.00 C ATOM 1187 O THR B 34 3.509 -8.712 -8.445 1.00 0.00 O ATOM 1188 CB THR B 34 5.964 -6.712 -8.740 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.502 -5.601 -9.436 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.360 -7.964 -9.515 1.00 0.00 C ATOM 0 H THR B 34 5.089 -4.864 -7.474 1.00 0.00 H new ATOM 0 HA THR B 34 3.945 -6.491 -9.521 1.00 0.00 H new ATOM 0 HB THR B 34 6.362 -6.809 -7.730 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.468 -5.723 -9.551 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.446 -8.013 -9.597 1.00 0.00 H new ATOM 0 HG22 THR B 34 5.995 -8.847 -8.990 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.922 -7.928 -10.513 1.00 0.00 H new ATOM 1198 N ASN B 35 3.645 -7.610 -6.492 1.00 0.00 N ATOM 1199 CA ASN B 35 3.095 -8.692 -5.666 1.00 0.00 C ATOM 1200 C ASN B 35 1.900 -8.247 -4.831 1.00 0.00 C ATOM 1201 O ASN B 35 1.293 -9.068 -4.139 1.00 0.00 O ATOM 1202 CB ASN B 35 4.220 -9.244 -4.770 1.00 0.00 C ATOM 1203 CG ASN B 35 5.337 -9.844 -5.609 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.229 -10.955 -6.113 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.417 -9.128 -5.837 1.00 0.00 N ATOM 0 H ASN B 35 3.872 -6.769 -5.962 1.00 0.00 H new ATOM 0 HA ASN B 35 2.721 -9.474 -6.327 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.618 -8.444 -4.145 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.817 -10.002 -4.099 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.159 -9.499 -6.431 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.512 -8.202 -5.420 1.00 0.00 H new ATOM 1212 N LYS B 36 1.551 -6.961 -4.915 1.00 0.00 N ATOM 1213 CA LYS B 36 0.466 -6.296 -4.195 1.00 0.00 C ATOM 1214 C LYS B 36 0.566 -6.588 -2.697 1.00 0.00 C ATOM 1215 O LYS B 36 -0.396 -7.047 -2.083 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.892 -6.673 -4.808 1.00 0.00 C ATOM 1217 CG LYS B 36 -1.098 -6.140 -6.227 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.453 -4.651 -6.246 1.00 0.00 C ATOM 1219 CE LYS B 36 -1.693 -4.178 -7.672 1.00 0.00 C ATOM 1220 NZ LYS B 36 -0.454 -3.967 -8.440 1.00 0.00 N ATOM 0 H LYS B 36 2.052 -6.317 -5.527 1.00 0.00 H new ATOM 0 HA LYS B 36 0.558 -5.215 -4.302 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.986 -7.759 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.688 -6.292 -4.168 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.190 -6.302 -6.808 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.893 -6.706 -6.713 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.345 -4.476 -5.644 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.646 -4.073 -5.796 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -2.311 -4.911 -8.190 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -2.258 -3.246 -7.647 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -0.688 -3.812 -9.441 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 0.047 -3.135 -8.069 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 0.155 -4.805 -8.353 1.00 0.00 H new ATOM 1234 N ARG B 37 1.734 -6.353 -2.095 1.00 0.00 N ATOM 1235 CA ARG B 37 1.949 -6.592 -0.663 1.00 0.00 C ATOM 1236 C ARG B 37 2.514 -5.347 -0.017 1.00 0.00 C ATOM 1237 O ARG B 37 3.061 -4.494 -0.714 1.00 0.00 O ATOM 1238 CB ARG B 37 2.869 -7.794 -0.402 1.00 0.00 C ATOM 1239 CG ARG B 37 2.500 -9.004 -1.260 1.00 0.00 C ATOM 1240 CD ARG B 37 3.039 -10.287 -0.657 1.00 0.00 C ATOM 1241 NE ARG B 37 3.196 -11.343 -1.666 1.00 0.00 N ATOM 1242 CZ ARG B 37 3.996 -12.394 -1.485 1.00 0.00 C ATOM 1243 NH1 ARG B 37 4.425 -12.715 -0.265 1.00 0.00 N ATOM 1244 NH2 ARG B 37 4.374 -13.118 -2.528 1.00 0.00 N ATOM 0 H ARG B 37 2.555 -5.993 -2.582 1.00 0.00 H new ATOM 0 HA ARG B 37 0.982 -6.830 -0.220 1.00 0.00 H new ATOM 0 HB2 ARG B 37 3.901 -7.509 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG B 37 2.815 -8.068 0.652 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.416 -9.070 -1.354 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.900 -8.876 -2.266 1.00 0.00 H new ATOM 0 HD2 ARG B 37 4.002 -10.090 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG B 37 2.364 -10.631 0.127 1.00 0.00 H new ATOM 0 HE ARG B 37 2.673 -11.269 -2.539 1.00 0.00 H new ATOM 0 HH11 ARG B 37 4.142 -12.155 0.539 1.00 0.00 H new ATOM 0 HH12 ARG B 37 5.037 -13.521 -0.135 1.00 0.00 H new ATOM 0 HH21 ARG B 37 4.053 -12.870 -3.464 1.00 0.00 H new ATOM 0 HH22 ARG B 37 4.986 -13.923 -2.395 1.00 0.00 H new ATOM 1258 N ALA B 38 2.400 -5.250 1.305 1.00 0.00 N ATOM 1259 CA ALA B 38 2.871 -4.118 2.089 1.00 0.00 C ATOM 1260 C ALA B 38 3.965 -4.570 3.068 1.00 0.00 C ATOM 1261 O ALA B 38 3.849 -5.647 3.658 1.00 0.00 O ATOM 1262 CB ALA B 38 1.665 -3.523 2.827 1.00 0.00 C ATOM 0 H ALA B 38 1.966 -5.977 1.873 1.00 0.00 H new ATOM 0 HA ALA B 38 3.313 -3.358 1.445 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.988 -2.671 3.424 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.920 -3.196 2.102 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.229 -4.279 3.480 1.00 0.00 H new ATOM 1268 N GLN B 39 5.024 -3.781 3.264 1.00 0.00 N ATOM 1269 CA GLN B 39 6.128 -4.085 4.184 1.00 0.00 C ATOM 1270 C GLN B 39 6.631 -2.800 4.838 1.00 0.00 C ATOM 1271 O GLN B 39 6.444 -1.717 4.288 1.00 0.00 O ATOM 1272 CB GLN B 39 7.264 -4.861 3.496 1.00 0.00 C ATOM 1273 CG GLN B 39 7.902 -4.169 2.284 1.00 0.00 C ATOM 1274 CD GLN B 39 9.033 -5.031 1.729 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.796 -6.103 1.172 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.279 -4.646 1.927 1.00 0.00 N ATOM 0 H GLN B 39 5.143 -2.892 2.778 1.00 0.00 H new ATOM 0 HA GLN B 39 5.745 -4.743 4.964 1.00 0.00 H new ATOM 0 HB2 GLN B 39 8.044 -5.056 4.232 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.877 -5.829 3.177 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.150 -4.000 1.513 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.287 -3.191 2.574 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.471 -3.757 2.389 1.00 0.00 H new ATOM 0 HE22 GLN B 39 11.051 -5.237 1.618 1.00 0.00 H new ATOM 1285 N TYR B 40 7.320 -2.923 5.973 1.00 0.00 N ATOM 1286 CA TYR B 40 7.854 -1.811 6.756 1.00 0.00 C ATOM 1287 C TYR B 40 9.355 -1.553 6.537 1.00 0.00 C ATOM 1288 O TYR B 40 9.981 -0.865 7.342 1.00 0.00 O ATOM 1289 CB TYR B 40 7.520 -2.053 8.235 1.00 0.00 C ATOM 1290 CG TYR B 40 6.040 -2.238 8.564 1.00 0.00 C ATOM 1291 CD1 TYR B 40 5.194 -1.121 8.717 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.526 -3.527 8.809 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.885 -1.279 9.214 1.00 0.00 C ATOM 1294 CE2 TYR B 40 4.208 -3.703 9.269 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.407 -2.569 9.534 1.00 0.00 C ATOM 1296 OH TYR B 40 2.175 -2.742 10.085 1.00 0.00 O ATOM 0 H TYR B 40 7.528 -3.832 6.386 1.00 0.00 H new ATOM 0 HA TYR B 40 7.375 -0.895 6.409 1.00 0.00 H new ATOM 0 HB2 TYR B 40 8.060 -2.939 8.569 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.899 -1.212 8.815 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.552 -0.137 8.451 1.00 0.00 H new ATOM 0 HD2 TYR B 40 6.152 -4.391 8.642 1.00 0.00 H new ATOM 0 HE1 TYR B 40 3.249 -0.417 9.350 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.812 -4.696 9.418 1.00 0.00 H new ATOM 0 HH TYR B 40 1.742 -1.870 10.199 1.00 0.00 H new ATOM 1306 N ARG B 41 9.981 -2.099 5.488 1.00 0.00 N ATOM 1307 CA ARG B 41 11.417 -1.899 5.205 1.00 0.00 C ATOM 1308 C ARG B 41 11.639 -1.574 3.733 1.00 0.00 C ATOM 1309 O ARG B 41 10.832 -2.005 2.911 1.00 0.00 O ATOM 1310 CB ARG B 41 12.233 -3.123 5.650 1.00 0.00 C ATOM 1311 CG ARG B 41 11.781 -4.463 5.037 1.00 0.00 C ATOM 1312 CD ARG B 41 11.392 -5.440 6.143 1.00 0.00 C ATOM 1313 NE ARG B 41 10.980 -6.749 5.623 1.00 0.00 N ATOM 1314 CZ ARG B 41 10.997 -7.891 6.314 1.00 0.00 C ATOM 1315 NH1 ARG B 41 11.492 -7.938 7.548 1.00 0.00 N ATOM 1316 NH2 ARG B 41 10.497 -8.982 5.757 1.00 0.00 N ATOM 0 H ARG B 41 9.510 -2.694 4.807 1.00 0.00 H new ATOM 0 HA ARG B 41 11.769 -1.044 5.782 1.00 0.00 H new ATOM 0 HB2 ARG B 41 13.279 -2.957 5.393 1.00 0.00 H new ATOM 0 HB3 ARG B 41 12.181 -3.201 6.736 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.934 -4.300 4.371 1.00 0.00 H new ATOM 0 HG3 ARG B 41 12.585 -4.885 4.434 1.00 0.00 H new ATOM 0 HD2 ARG B 41 12.237 -5.572 6.819 1.00 0.00 H new ATOM 0 HD3 ARG B 41 10.578 -5.014 6.729 1.00 0.00 H new ATOM 0 HE ARG B 41 10.655 -6.789 4.657 1.00 0.00 H new ATOM 0 HH11 ARG B 41 11.866 -7.093 7.980 1.00 0.00 H new ATOM 0 HH12 ARG B 41 11.497 -8.819 8.062 1.00 0.00 H new ATOM 0 HH21 ARG B 41 10.107 -8.941 4.815 1.00 0.00 H new ATOM 0 HH22 ARG B 41 10.501 -9.864 6.269 1.00 0.00 H new ATOM 1330 N HIS B 42 12.694 -0.831 3.398 1.00 0.00 N ATOM 1331 CA HIS B 42 13.012 -0.436 2.022 1.00 0.00 C ATOM 1332 C HIS B 42 13.239 -1.691 1.155 1.00 0.00 C ATOM 1333 O HIS B 42 13.778 -2.672 1.674 1.00 0.00 O ATOM 1334 CB HIS B 42 14.236 0.501 2.046 1.00 0.00 C ATOM 1335 CG HIS B 42 14.532 1.192 0.738 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.292 0.651 -0.298 1.00 0.00 N ATOM 1337 CD2 HIS B 42 14.086 2.426 0.359 1.00 0.00 C ATOM 1338 CE1 HIS B 42 15.246 1.535 -1.306 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.561 2.627 -0.923 1.00 0.00 N ATOM 0 H HIS B 42 13.363 -0.480 4.084 1.00 0.00 H new ATOM 0 HA HIS B 42 12.182 0.109 1.573 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.080 1.259 2.814 1.00 0.00 H new ATOM 0 HB3 HIS B 42 15.112 -0.077 2.342 1.00 0.00 H new ATOM 0 HD2 HIS B 42 13.484 3.107 0.943 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.692 1.391 -2.279 1.00 0.00 H new ATOM 0 HE2 HIS B 42 14.416 3.465 -1.486 1.00 0.00 H new ATOM 1347 N PRO B 43 12.832 -1.703 -0.132 1.00 0.00 N ATOM 1348 CA PRO B 43 13.018 -2.852 -1.008 1.00 0.00 C ATOM 1349 C PRO B 43 14.497 -3.141 -1.293 1.00 0.00 C ATOM 1350 O PRO B 43 15.204 -2.328 -1.895 1.00 0.00 O ATOM 1351 CB PRO B 43 12.221 -2.563 -2.281 1.00 0.00 C ATOM 1352 CG PRO B 43 12.123 -1.046 -2.326 1.00 0.00 C ATOM 1353 CD PRO B 43 12.176 -0.625 -0.858 1.00 0.00 C ATOM 0 HA PRO B 43 12.655 -3.761 -0.528 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.725 -2.955 -3.164 1.00 0.00 H new ATOM 0 HB3 PRO B 43 11.234 -3.025 -2.246 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.944 -0.610 -2.895 1.00 0.00 H new ATOM 0 HG3 PRO B 43 11.198 -0.720 -2.801 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.727 0.309 -0.744 1.00 0.00 H new ATOM 0 HD3 PRO B 43 11.172 -0.453 -0.469 1.00 0.00 H new