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 40 TYR OH : rot 0:sc= 0 USER MOD Set 1.2: B 33 HIS : no HD1:sc= 0.297 K(o=2.8,f=-12!) USER MOD Set 1.3: B 36 LYS NZ :NH3+ 140:sc= 2.53 (180deg=-0.311) USER MOD Set 2.1: A 33 HIS : no HD1:sc= 0.631 K(o=3.3,f=-11!) USER MOD Set 2.2: A 36 LYS NZ :NH3+ -118:sc= 2.79 (180deg=-0.646) USER MOD Set 2.3: B 40 TYR OH : rot 180:sc= -0.166 USER MOD Single : A 23 SER OG : rot -150:sc=-0.00334 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.022 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 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= -0.443 X(o=-0.44,f=0) USER MOD Single : A 39 GLN : amide:sc= 0.938 K(o=0.94,f=-0.16) USER MOD Single : A 42 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.48) USER MOD Single : B 23 SER OG : rot -160:sc= -0.0347 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.0566 USER MOD Single : B 29 TYR OH : rot 130:sc= -0.0257 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= 0.901 K(o=0.9,f=0) USER MOD Single : B 39 GLN : amide:sc= -1.05 K(o=-1.1,f=-4.6!) USER MOD Single : B 42 HIS : no HD1:sc= -0.148 X(o=-0.15,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.160 4.705 4.114 1.00 0.00 N ATOM 161 CA LEU A 14 -12.625 3.375 4.382 1.00 0.00 C ATOM 162 C LEU A 14 -12.669 3.027 5.865 1.00 0.00 C ATOM 163 O LEU A 14 -12.569 3.926 6.704 1.00 0.00 O ATOM 164 CB LEU A 14 -11.188 3.271 3.837 1.00 0.00 C ATOM 165 CG LEU A 14 -11.090 3.438 2.311 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.661 3.196 1.827 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.992 2.463 1.556 1.00 0.00 C ATOM 0 HA LEU A 14 -13.257 2.650 3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.571 4.031 4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.773 2.302 4.115 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.408 4.460 2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.617 3.320 0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.990 3.912 2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.355 2.183 2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.884 2.624 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.707 1.440 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.030 2.629 1.845 1.00 0.00 H new ATOM 179 N PRO A 15 -12.789 1.729 6.196 1.00 0.00 N ATOM 180 CA PRO A 15 -12.832 1.271 7.575 1.00 0.00 C ATOM 181 C PRO A 15 -11.485 1.508 8.273 1.00 0.00 C ATOM 182 O PRO A 15 -10.466 1.723 7.606 1.00 0.00 O ATOM 183 CB PRO A 15 -13.188 -0.219 7.504 1.00 0.00 C ATOM 184 CG PRO A 15 -12.765 -0.643 6.106 1.00 0.00 C ATOM 185 CD PRO A 15 -12.919 0.613 5.269 1.00 0.00 C ATOM 0 HA PRO A 15 -13.568 1.819 8.164 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.662 -0.790 8.269 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.254 -0.381 7.663 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.737 -1.005 6.094 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.392 -1.451 5.729 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.156 0.660 4.492 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.887 0.632 4.768 1.00 0.00 H new ATOM 193 N PRO A 16 -11.447 1.448 9.615 1.00 0.00 N ATOM 194 CA PRO A 16 -10.218 1.652 10.363 1.00 0.00 C ATOM 195 C PRO A 16 -9.259 0.515 10.017 1.00 0.00 C ATOM 196 O PRO A 16 -9.625 -0.663 10.109 1.00 0.00 O ATOM 197 CB PRO A 16 -10.624 1.674 11.839 1.00 0.00 C ATOM 198 CG PRO A 16 -11.921 0.874 11.866 1.00 0.00 C ATOM 199 CD PRO A 16 -12.561 1.192 10.515 1.00 0.00 C ATOM 0 HA PRO A 16 -9.702 2.582 10.125 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.860 1.221 12.472 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.773 2.692 12.199 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.732 -0.193 11.980 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.562 1.175 12.695 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.169 0.359 10.162 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.218 2.059 10.585 1.00 0.00 H new ATOM 207 N GLY A 17 -8.037 0.858 9.624 1.00 0.00 N ATOM 208 CA GLY A 17 -7.002 -0.090 9.246 1.00 0.00 C ATOM 209 C GLY A 17 -6.763 -0.088 7.740 1.00 0.00 C ATOM 210 O GLY A 17 -5.713 -0.548 7.301 1.00 0.00 O ATOM 0 H GLY A 17 -7.734 1.830 9.559 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.075 0.157 9.763 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.289 -1.091 9.568 1.00 0.00 H new ATOM 214 N TRP A 18 -7.713 0.378 6.930 1.00 0.00 N ATOM 215 CA TRP A 18 -7.526 0.430 5.490 1.00 0.00 C ATOM 216 C TRP A 18 -6.960 1.797 5.134 1.00 0.00 C ATOM 217 O TRP A 18 -7.168 2.770 5.860 1.00 0.00 O ATOM 218 CB TRP A 18 -8.861 0.178 4.787 1.00 0.00 C ATOM 219 CG TRP A 18 -9.095 -1.261 4.482 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.636 -2.183 5.311 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.711 -1.974 3.272 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.658 -3.406 4.674 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.077 -3.340 3.426 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.064 -1.602 2.073 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.822 -4.290 2.429 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -7.786 -2.554 1.076 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.175 -3.890 1.252 1.00 0.00 C ATOM 0 H TRP A 18 -8.617 0.723 7.251 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.830 -0.342 5.161 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.672 0.547 5.415 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.891 0.750 3.860 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.994 -1.992 6.312 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.055 -4.255 5.077 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.779 -0.572 1.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.121 -5.319 2.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.272 -2.256 0.174 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.975 -4.614 0.476 1.00 0.00 H new ATOM 238 N GLU A 19 -6.254 1.891 4.009 1.00 0.00 N ATOM 239 CA GLU A 19 -5.684 3.147 3.545 1.00 0.00 C ATOM 240 C GLU A 19 -5.797 3.224 2.025 1.00 0.00 C ATOM 241 O GLU A 19 -5.710 2.199 1.340 1.00 0.00 O ATOM 242 CB GLU A 19 -4.228 3.267 4.010 1.00 0.00 C ATOM 243 CG GLU A 19 -3.614 4.650 3.731 1.00 0.00 C ATOM 244 CD GLU A 19 -4.388 5.779 4.420 1.00 0.00 C ATOM 245 OE1 GLU A 19 -5.331 6.305 3.788 1.00 0.00 O ATOM 246 OE2 GLU A 19 -4.064 6.134 5.580 1.00 0.00 O ATOM 0 H GLU A 19 -6.063 1.098 3.397 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.236 3.985 3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.177 3.063 5.080 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.630 2.504 3.511 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.579 4.661 4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.597 4.827 2.656 1.00 0.00 H new ATOM 253 N ARG A 20 -5.996 4.437 1.511 1.00 0.00 N ATOM 254 CA ARG A 20 -6.123 4.764 0.099 1.00 0.00 C ATOM 255 C ARG A 20 -4.846 5.471 -0.317 1.00 0.00 C ATOM 256 O ARG A 20 -4.469 6.463 0.304 1.00 0.00 O ATOM 257 CB ARG A 20 -7.347 5.677 -0.093 1.00 0.00 C ATOM 258 CG ARG A 20 -7.525 6.145 -1.548 1.00 0.00 C ATOM 259 CD ARG A 20 -8.780 7.020 -1.723 1.00 0.00 C ATOM 260 NE ARG A 20 -8.759 8.230 -0.879 1.00 0.00 N ATOM 261 CZ ARG A 20 -7.912 9.263 -0.993 1.00 0.00 C ATOM 262 NH1 ARG A 20 -7.050 9.327 -2.003 1.00 0.00 N ATOM 263 NH2 ARG A 20 -7.914 10.235 -0.098 1.00 0.00 N ATOM 0 H ARG A 20 -6.077 5.262 2.106 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.265 3.873 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.244 5.145 0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.248 6.549 0.554 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.645 6.708 -1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.595 5.276 -2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.869 7.314 -2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.664 6.430 -1.482 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.456 8.286 -0.137 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.028 8.585 -2.702 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.411 10.118 -2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.564 10.203 0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.266 11.017 -0.193 1.00 0.00 H new ATOM 277 N VAL A 21 -4.202 4.985 -1.369 1.00 0.00 N ATOM 278 CA VAL A 21 -2.977 5.550 -1.903 1.00 0.00 C ATOM 279 C VAL A 21 -3.317 6.148 -3.268 1.00 0.00 C ATOM 280 O VAL A 21 -3.768 5.434 -4.168 1.00 0.00 O ATOM 281 CB VAL A 21 -1.888 4.464 -1.989 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.592 5.067 -2.543 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.613 3.811 -0.623 1.00 0.00 C ATOM 0 H VAL A 21 -4.527 4.167 -1.885 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.577 6.332 -1.257 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.254 3.687 -2.660 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.174 4.293 -2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.775 5.471 -3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.251 5.866 -1.884 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.839 3.052 -0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.279 4.571 0.083 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.526 3.347 -0.251 1.00 0.00 H new ATOM 293 N GLU A 22 -3.162 7.460 -3.411 1.00 0.00 N ATOM 294 CA GLU A 22 -3.418 8.214 -4.633 1.00 0.00 C ATOM 295 C GLU A 22 -2.070 8.514 -5.289 1.00 0.00 C ATOM 296 O GLU A 22 -1.126 8.878 -4.586 1.00 0.00 O ATOM 297 CB GLU A 22 -4.234 9.475 -4.304 1.00 0.00 C ATOM 298 CG GLU A 22 -3.720 10.320 -3.126 1.00 0.00 C ATOM 299 CD GLU A 22 -4.488 11.638 -2.968 1.00 0.00 C ATOM 300 OE1 GLU A 22 -5.742 11.599 -2.883 1.00 0.00 O ATOM 301 OE2 GLU A 22 -3.827 12.704 -2.925 1.00 0.00 O ATOM 0 H GLU A 22 -2.841 8.052 -2.645 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.018 7.645 -5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.265 10.106 -5.192 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.260 9.175 -4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.803 9.742 -2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.662 10.536 -3.272 1.00 0.00 H new ATOM 308 N SER A 23 -1.965 8.374 -6.613 1.00 0.00 N ATOM 309 CA SER A 23 -0.730 8.598 -7.361 1.00 0.00 C ATOM 310 C SER A 23 -1.011 9.099 -8.780 1.00 0.00 C ATOM 311 O SER A 23 -2.162 9.206 -9.206 1.00 0.00 O ATOM 312 CB SER A 23 0.003 7.249 -7.471 1.00 0.00 C ATOM 313 OG SER A 23 0.179 6.615 -6.219 1.00 0.00 O ATOM 0 H SER A 23 -2.750 8.097 -7.203 1.00 0.00 H new ATOM 0 HA SER A 23 -0.138 9.350 -6.840 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.559 6.589 -8.131 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.978 7.407 -7.933 1.00 0.00 H new ATOM 0 HG SER A 23 0.995 6.073 -6.239 1.00 0.00 H new ATOM 319 N SER A 24 0.047 9.358 -9.548 1.00 0.00 N ATOM 320 CA SER A 24 -0.046 9.806 -10.936 1.00 0.00 C ATOM 321 C SER A 24 0.324 8.684 -11.912 1.00 0.00 C ATOM 322 O SER A 24 0.119 8.817 -13.117 1.00 0.00 O ATOM 323 CB SER A 24 0.928 10.953 -11.159 1.00 0.00 C ATOM 324 OG SER A 24 0.697 12.008 -10.241 1.00 0.00 O ATOM 0 H SER A 24 1.007 9.261 -9.218 1.00 0.00 H new ATOM 0 HA SER A 24 -1.075 10.116 -11.117 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.951 10.591 -11.051 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.827 11.326 -12.178 1.00 0.00 H new ATOM 0 HG SER A 24 1.338 12.731 -10.406 1.00 0.00 H new ATOM 330 N GLU A 25 0.880 7.579 -11.409 1.00 0.00 N ATOM 331 CA GLU A 25 1.288 6.458 -12.237 1.00 0.00 C ATOM 332 C GLU A 25 0.294 5.301 -12.108 1.00 0.00 C ATOM 333 O GLU A 25 -0.152 4.728 -13.099 1.00 0.00 O ATOM 334 CB GLU A 25 2.689 6.012 -11.784 1.00 0.00 C ATOM 335 CG GLU A 25 3.292 4.934 -12.692 1.00 0.00 C ATOM 336 CD GLU A 25 3.711 5.518 -14.039 1.00 0.00 C ATOM 337 OE1 GLU A 25 4.797 6.129 -14.103 1.00 0.00 O ATOM 338 OE2 GLU A 25 2.987 5.332 -15.046 1.00 0.00 O ATOM 0 H GLU A 25 1.057 7.443 -10.414 1.00 0.00 H new ATOM 0 HA GLU A 25 1.310 6.760 -13.284 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.352 6.877 -11.765 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.632 5.631 -10.764 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.156 4.485 -12.203 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.564 4.138 -12.848 1.00 0.00 H new ATOM 345 N PHE A 26 -0.064 4.964 -10.869 1.00 0.00 N ATOM 346 CA PHE A 26 -0.973 3.873 -10.525 1.00 0.00 C ATOM 347 C PHE A 26 -2.432 4.320 -10.412 1.00 0.00 C ATOM 348 O PHE A 26 -3.332 3.489 -10.284 1.00 0.00 O ATOM 349 CB PHE A 26 -0.489 3.254 -9.211 1.00 0.00 C ATOM 350 CG PHE A 26 1.023 3.134 -9.114 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.724 2.322 -10.026 1.00 0.00 C ATOM 352 CD2 PHE A 26 1.730 3.855 -8.132 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.119 2.188 -9.921 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.126 3.721 -8.029 1.00 0.00 C ATOM 355 CZ PHE A 26 3.817 2.873 -8.912 1.00 0.00 C ATOM 0 H PHE A 26 0.284 5.461 -10.049 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.955 3.139 -11.331 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.851 3.859 -8.379 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.931 2.264 -9.101 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.189 1.802 -10.807 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.200 4.511 -7.458 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.655 1.558 -10.616 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.667 4.269 -7.272 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.885 2.748 -8.815 1.00 0.00 H new ATOM 365 N GLY A 27 -2.660 5.629 -10.466 1.00 0.00 N ATOM 366 CA GLY A 27 -3.968 6.238 -10.373 1.00 0.00 C ATOM 367 C GLY A 27 -4.384 6.281 -8.913 1.00 0.00 C ATOM 368 O GLY A 27 -4.149 7.277 -8.229 1.00 0.00 O ATOM 0 H GLY A 27 -1.910 6.311 -10.580 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.946 7.245 -10.789 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.692 5.668 -10.955 1.00 0.00 H new ATOM 372 N THR A 28 -5.027 5.219 -8.441 1.00 0.00 N ATOM 373 CA THR A 28 -5.472 5.107 -7.063 1.00 0.00 C ATOM 374 C THR A 28 -5.623 3.624 -6.725 1.00 0.00 C ATOM 375 O THR A 28 -6.187 2.862 -7.522 1.00 0.00 O ATOM 376 CB THR A 28 -6.838 5.796 -6.840 1.00 0.00 C ATOM 377 OG1 THR A 28 -7.085 6.938 -7.644 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.049 6.182 -5.371 1.00 0.00 C ATOM 0 H THR A 28 -5.255 4.405 -9.012 1.00 0.00 H new ATOM 0 HA THR A 28 -4.734 5.595 -6.426 1.00 0.00 H new ATOM 0 HB THR A 28 -7.552 5.032 -7.148 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.970 7.301 -7.433 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.020 6.663 -5.257 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.013 5.286 -4.751 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.264 6.871 -5.060 1.00 0.00 H new ATOM 386 N TYR A 29 -5.122 3.192 -5.571 1.00 0.00 N ATOM 387 CA TYR A 29 -5.246 1.821 -5.093 1.00 0.00 C ATOM 388 C TYR A 29 -5.381 1.887 -3.571 1.00 0.00 C ATOM 389 O TYR A 29 -5.298 2.965 -2.981 1.00 0.00 O ATOM 390 CB TYR A 29 -4.101 0.930 -5.586 1.00 0.00 C ATOM 391 CG TYR A 29 -2.731 1.293 -5.071 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.246 0.735 -3.873 1.00 0.00 C ATOM 393 CD2 TYR A 29 -1.933 2.178 -5.811 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.954 1.056 -3.425 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.649 2.512 -5.359 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.140 1.930 -4.180 1.00 0.00 C ATOM 397 OH TYR A 29 1.128 2.216 -3.791 1.00 0.00 O ATOM 0 H TYR A 29 -4.609 3.798 -4.931 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.134 1.341 -5.505 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.316 -0.100 -5.301 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.081 0.962 -6.675 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.866 0.062 -3.300 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.308 2.603 -6.730 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.582 0.634 -2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.048 3.217 -5.915 1.00 0.00 H new ATOM 0 HH TYR A 29 1.536 2.834 -4.433 1.00 0.00 H new ATOM 407 N TYR A 30 -5.580 0.749 -2.915 1.00 0.00 N ATOM 408 CA TYR A 30 -5.744 0.689 -1.467 1.00 0.00 C ATOM 409 C TYR A 30 -4.897 -0.443 -0.920 1.00 0.00 C ATOM 410 O TYR A 30 -4.551 -1.367 -1.665 1.00 0.00 O ATOM 411 CB TYR A 30 -7.227 0.493 -1.112 1.00 0.00 C ATOM 412 CG TYR A 30 -8.172 1.214 -2.045 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.551 2.550 -1.826 1.00 0.00 C ATOM 414 CD2 TYR A 30 -8.614 0.538 -3.189 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.378 3.212 -2.757 1.00 0.00 C ATOM 416 CE2 TYR A 30 -9.414 1.189 -4.128 1.00 0.00 C ATOM 417 CZ TYR A 30 -9.810 2.527 -3.919 1.00 0.00 C ATOM 418 OH TYR A 30 -10.676 3.107 -4.790 1.00 0.00 O ATOM 0 H TYR A 30 -5.632 -0.161 -3.374 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.414 1.625 -1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.458 -0.572 -1.126 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.398 0.843 -0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.208 3.070 -0.944 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.334 -0.493 -3.345 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.680 4.235 -2.585 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -9.732 0.667 -5.018 1.00 0.00 H new ATOM 0 HH TYR A 30 -10.859 2.490 -5.529 1.00 0.00 H new ATOM 428 N VAL A 31 -4.596 -0.390 0.376 1.00 0.00 N ATOM 429 CA VAL A 31 -3.786 -1.396 1.052 1.00 0.00 C ATOM 430 C VAL A 31 -4.464 -1.839 2.347 1.00 0.00 C ATOM 431 O VAL A 31 -4.926 -1.012 3.140 1.00 0.00 O ATOM 432 CB VAL A 31 -2.362 -0.860 1.303 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.473 -1.893 2.020 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.647 -0.471 0.004 1.00 0.00 C ATOM 0 H VAL A 31 -4.912 0.361 0.990 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.697 -2.273 0.411 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.501 0.021 1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.480 -1.472 2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.915 -2.147 2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.394 -2.792 1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.649 -0.100 0.235 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.568 -1.344 -0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.215 0.308 -0.505 1.00 0.00 H new ATOM 444 N ASP A 32 -4.502 -3.158 2.527 1.00 0.00 N ATOM 445 CA ASP A 32 -5.056 -3.890 3.655 1.00 0.00 C ATOM 446 C ASP A 32 -3.921 -4.120 4.647 1.00 0.00 C ATOM 447 O ASP A 32 -3.003 -4.897 4.364 1.00 0.00 O ATOM 448 CB ASP A 32 -5.604 -5.244 3.160 1.00 0.00 C ATOM 449 CG ASP A 32 -6.340 -6.032 4.240 1.00 0.00 C ATOM 450 OD1 ASP A 32 -5.793 -6.158 5.344 1.00 0.00 O ATOM 451 OD2 ASP A 32 -7.394 -6.652 3.970 1.00 0.00 O ATOM 0 H ASP A 32 -4.113 -3.790 1.828 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.868 -3.336 4.125 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.281 -5.070 2.323 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.778 -5.845 2.782 1.00 0.00 H new ATOM 456 N HIS A 33 -3.937 -3.426 5.786 1.00 0.00 N ATOM 457 CA HIS A 33 -2.901 -3.586 6.808 1.00 0.00 C ATOM 458 C HIS A 33 -2.977 -4.953 7.490 1.00 0.00 C ATOM 459 O HIS A 33 -1.965 -5.449 7.980 1.00 0.00 O ATOM 460 CB HIS A 33 -3.040 -2.500 7.887 1.00 0.00 C ATOM 461 CG HIS A 33 -2.012 -1.408 7.806 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.740 -1.468 8.376 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.157 -0.217 7.163 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.167 -0.281 8.123 1.00 0.00 C ATOM 465 NE2 HIS A 33 -0.977 0.464 7.353 1.00 0.00 N ATOM 0 H HIS A 33 -4.658 -2.746 6.025 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.941 -3.498 6.299 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.032 -2.055 7.811 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.976 -2.970 8.868 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.023 0.124 6.615 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.802 0.029 8.485 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.754 1.383 6.972 1.00 0.00 H new ATOM 473 N THR A 34 -4.159 -5.557 7.559 1.00 0.00 N ATOM 474 CA THR A 34 -4.380 -6.839 8.195 1.00 0.00 C ATOM 475 C THR A 34 -3.740 -7.984 7.408 1.00 0.00 C ATOM 476 O THR A 34 -3.088 -8.837 8.009 1.00 0.00 O ATOM 477 CB THR A 34 -5.904 -7.046 8.342 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.505 -5.948 9.005 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.266 -8.329 9.082 1.00 0.00 C ATOM 0 H THR A 34 -5.008 -5.153 7.162 1.00 0.00 H new ATOM 0 HA THR A 34 -3.905 -6.842 9.176 1.00 0.00 H new ATOM 0 HB THR A 34 -6.289 -7.126 7.325 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.470 -6.102 9.084 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.350 -8.415 9.152 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.868 -9.187 8.540 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.839 -8.304 10.085 1.00 0.00 H new ATOM 487 N ASN A 35 -3.891 -8.015 6.086 1.00 0.00 N ATOM 488 CA ASN A 35 -3.383 -9.080 5.221 1.00 0.00 C ATOM 489 C ASN A 35 -2.133 -8.698 4.455 1.00 0.00 C ATOM 490 O ASN A 35 -1.514 -9.561 3.834 1.00 0.00 O ATOM 491 CB ASN A 35 -4.472 -9.454 4.201 1.00 0.00 C ATOM 492 CG ASN A 35 -5.684 -10.068 4.869 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.739 -11.276 5.070 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.674 -9.271 5.237 1.00 0.00 N ATOM 0 H ASN A 35 -4.382 -7.283 5.573 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.123 -9.913 5.874 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.774 -8.564 3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.063 -10.156 3.474 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.498 -9.660 5.695 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.613 -8.268 5.063 1.00 0.00 H new ATOM 501 N LYS A 36 -1.738 -7.427 4.511 1.00 0.00 N ATOM 502 CA LYS A 36 -0.592 -6.865 3.817 1.00 0.00 C ATOM 503 C LYS A 36 -0.732 -7.146 2.323 1.00 0.00 C ATOM 504 O LYS A 36 0.099 -7.857 1.741 1.00 0.00 O ATOM 505 CB LYS A 36 0.746 -7.335 4.440 1.00 0.00 C ATOM 506 CG LYS A 36 0.997 -6.807 5.860 1.00 0.00 C ATOM 507 CD LYS A 36 1.275 -5.303 5.857 1.00 0.00 C ATOM 508 CE LYS A 36 1.097 -4.737 7.250 1.00 0.00 C ATOM 509 NZ LYS A 36 1.102 -3.267 7.211 1.00 0.00 N ATOM 0 H LYS A 36 -2.235 -6.733 5.069 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.571 -5.782 3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.761 -8.425 4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.566 -7.017 3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.130 -7.017 6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.843 -7.334 6.301 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.290 -5.114 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.599 -4.802 5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.159 -5.093 7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.897 -5.093 7.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.904 -2.908 7.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.193 -2.946 6.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.213 -2.906 7.612 1.00 0.00 H new ATOM 523 N ARG A 37 -1.808 -6.629 1.720 1.00 0.00 N ATOM 524 CA ARG A 37 -2.129 -6.789 0.301 1.00 0.00 C ATOM 525 C ARG A 37 -2.593 -5.460 -0.285 1.00 0.00 C ATOM 526 O ARG A 37 -3.126 -4.629 0.452 1.00 0.00 O ATOM 527 CB ARG A 37 -3.262 -7.817 0.118 1.00 0.00 C ATOM 528 CG ARG A 37 -2.911 -9.225 0.611 1.00 0.00 C ATOM 529 CD ARG A 37 -4.058 -10.226 0.462 1.00 0.00 C ATOM 530 NE ARG A 37 -4.434 -10.475 -0.938 1.00 0.00 N ATOM 531 CZ ARG A 37 -5.406 -11.305 -1.333 1.00 0.00 C ATOM 532 NH1 ARG A 37 -6.120 -11.974 -0.430 1.00 0.00 N ATOM 533 NH2 ARG A 37 -5.668 -11.457 -2.627 1.00 0.00 N ATOM 0 H ARG A 37 -2.499 -6.071 2.222 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.230 -7.133 -0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.146 -7.467 0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.525 -7.868 -0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.046 -9.590 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.619 -9.172 1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.771 -11.169 0.927 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.928 -9.855 1.004 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.915 -9.978 -1.662 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.926 -11.854 0.564 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.861 -12.607 -0.732 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.128 -10.940 -3.321 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.409 -12.090 -2.926 1.00 0.00 H new ATOM 547 N ALA A 38 -2.430 -5.280 -1.599 1.00 0.00 N ATOM 548 CA ALA A 38 -2.835 -4.083 -2.334 1.00 0.00 C ATOM 549 C ALA A 38 -3.955 -4.492 -3.305 1.00 0.00 C ATOM 550 O ALA A 38 -3.975 -5.638 -3.775 1.00 0.00 O ATOM 551 CB ALA A 38 -1.640 -3.432 -3.065 1.00 0.00 C ATOM 0 H ALA A 38 -1.999 -5.986 -2.197 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.204 -3.323 -1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.980 -2.545 -3.600 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.880 -3.148 -2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.216 -4.143 -3.774 1.00 0.00 H new ATOM 557 N GLN A 39 -4.889 -3.591 -3.623 1.00 0.00 N ATOM 558 CA GLN A 39 -5.999 -3.861 -4.543 1.00 0.00 C ATOM 559 C GLN A 39 -6.490 -2.579 -5.217 1.00 0.00 C ATOM 560 O GLN A 39 -6.310 -1.490 -4.669 1.00 0.00 O ATOM 561 CB GLN A 39 -7.155 -4.564 -3.804 1.00 0.00 C ATOM 562 CG GLN A 39 -7.760 -3.790 -2.618 1.00 0.00 C ATOM 563 CD GLN A 39 -8.896 -4.600 -1.997 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.690 -5.735 -1.572 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.115 -4.097 -1.977 1.00 0.00 N ATOM 0 H GLN A 39 -4.896 -2.644 -3.245 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.630 -4.526 -5.324 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.949 -4.770 -4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.797 -5.527 -3.440 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -6.991 -3.592 -1.871 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.133 -2.823 -2.955 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.284 -3.155 -2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.889 -4.650 -1.608 1.00 0.00 H new ATOM 574 N TYR A 40 -7.190 -2.721 -6.348 1.00 0.00 N ATOM 575 CA TYR A 40 -7.737 -1.618 -7.142 1.00 0.00 C ATOM 576 C TYR A 40 -9.269 -1.501 -7.044 1.00 0.00 C ATOM 577 O TYR A 40 -9.884 -0.849 -7.892 1.00 0.00 O ATOM 578 CB TYR A 40 -7.307 -1.781 -8.607 1.00 0.00 C ATOM 579 CG TYR A 40 -5.815 -1.799 -8.870 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.086 -0.594 -8.907 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.181 -3.009 -9.205 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.751 -0.585 -9.343 1.00 0.00 C ATOM 583 CE2 TYR A 40 -3.843 -3.011 -9.626 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.133 -1.795 -9.727 1.00 0.00 C ATOM 585 OH TYR A 40 -1.873 -1.799 -10.239 1.00 0.00 O ATOM 0 H TYR A 40 -7.397 -3.636 -6.748 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.333 -0.693 -6.730 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.733 -2.710 -8.987 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.747 -0.968 -9.185 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.556 0.328 -8.598 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.726 -3.939 -9.138 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.200 0.343 -9.384 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.356 -3.943 -9.873 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.533 -0.881 -10.277 1.00 0.00 H new ATOM 595 N ARG A 41 -9.914 -2.176 -6.085 1.00 0.00 N ATOM 596 CA ARG A 41 -11.367 -2.139 -5.861 1.00 0.00 C ATOM 597 C ARG A 41 -11.630 -1.736 -4.413 1.00 0.00 C ATOM 598 O ARG A 41 -10.725 -1.880 -3.585 1.00 0.00 O ATOM 599 CB ARG A 41 -12.055 -3.468 -6.224 1.00 0.00 C ATOM 600 CG ARG A 41 -11.544 -4.708 -5.457 1.00 0.00 C ATOM 601 CD ARG A 41 -10.678 -5.623 -6.330 1.00 0.00 C ATOM 602 NE ARG A 41 -11.485 -6.263 -7.385 1.00 0.00 N ATOM 603 CZ ARG A 41 -11.115 -6.520 -8.642 1.00 0.00 C ATOM 604 NH1 ARG A 41 -9.876 -6.291 -9.062 1.00 0.00 N ATOM 605 NH2 ARG A 41 -12.017 -7.003 -9.485 1.00 0.00 N ATOM 0 H ARG A 41 -9.427 -2.781 -5.424 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.806 -1.397 -6.528 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.125 -3.365 -6.043 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.928 -3.644 -7.292 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.966 -4.383 -4.592 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.396 -5.273 -5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.873 -5.044 -6.783 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.211 -6.388 -5.710 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.432 -6.540 -7.126 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.182 -5.910 -8.419 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.619 -6.496 -10.027 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.972 -7.171 -9.169 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.756 -7.206 -10.450 1.00 0.00 H new ATOM 619 N HIS A 42 -12.836 -1.261 -4.107 1.00 0.00 N ATOM 620 CA HIS A 42 -13.193 -0.838 -2.754 1.00 0.00 C ATOM 621 C HIS A 42 -13.256 -2.075 -1.832 1.00 0.00 C ATOM 622 O HIS A 42 -13.755 -3.107 -2.289 1.00 0.00 O ATOM 623 CB HIS A 42 -14.485 0.002 -2.813 1.00 0.00 C ATOM 624 CG HIS A 42 -14.557 1.169 -1.856 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.183 1.143 -0.616 1.00 0.00 N ATOM 626 CD2 HIS A 42 -14.105 2.439 -2.094 1.00 0.00 C ATOM 627 CE1 HIS A 42 -15.108 2.397 -0.135 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.457 3.195 -0.995 1.00 0.00 N ATOM 0 H HIS A 42 -13.590 -1.159 -4.786 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.436 -0.187 -2.317 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.603 0.382 -3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.332 -0.656 -2.618 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.576 2.782 -2.971 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.516 2.717 0.813 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -14.257 4.186 -0.860 1.00 0.00 H new ATOM 636 N PRO A 43 -12.777 -2.017 -0.572 1.00 0.00 N ATOM 637 CA PRO A 43 -12.760 -3.137 0.372 1.00 0.00 C ATOM 638 C PRO A 43 -14.143 -3.656 0.781 1.00 0.00 C ATOM 639 O PRO A 43 -14.523 -4.744 0.339 1.00 0.00 O ATOM 640 CB PRO A 43 -11.902 -2.670 1.551 1.00 0.00 C ATOM 641 CG PRO A 43 -11.985 -1.158 1.520 1.00 0.00 C ATOM 642 CD PRO A 43 -12.163 -0.849 0.039 1.00 0.00 C ATOM 0 HA PRO A 43 -12.333 -4.020 -0.102 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.277 -3.067 2.494 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.872 -3.011 1.449 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.822 -0.789 2.112 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.083 -0.697 1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.791 0.032 -0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.202 -0.631 -0.427 1.00 0.00 H new ATOM 871 N LEU B 14 13.053 4.449 -4.230 1.00 0.00 N ATOM 872 CA LEU B 14 12.589 3.095 -4.519 1.00 0.00 C ATOM 873 C LEU B 14 12.692 2.760 -5.999 1.00 0.00 C ATOM 874 O LEU B 14 12.763 3.679 -6.819 1.00 0.00 O ATOM 875 CB LEU B 14 11.112 3.014 -4.111 1.00 0.00 C ATOM 876 CG LEU B 14 10.880 3.088 -2.599 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.381 3.232 -2.359 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.407 1.837 -1.884 1.00 0.00 C ATOM 0 HA LEU B 14 13.212 2.389 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.567 3.826 -4.592 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.692 2.081 -4.488 1.00 0.00 H new ATOM 0 HG LEU B 14 11.422 3.943 -2.195 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.188 3.287 -1.288 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.021 4.142 -2.840 1.00 0.00 H new ATOM 0 HD13 LEU B 14 8.861 2.370 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.225 1.926 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.894 0.955 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.478 1.740 -2.063 1.00 0.00 H new ATOM 890 N PRO B 15 12.689 1.463 -6.357 1.00 0.00 N ATOM 891 CA PRO B 15 12.747 1.042 -7.748 1.00 0.00 C ATOM 892 C PRO B 15 11.477 1.512 -8.489 1.00 0.00 C ATOM 893 O PRO B 15 10.447 1.759 -7.857 1.00 0.00 O ATOM 894 CB PRO B 15 12.915 -0.480 -7.729 1.00 0.00 C ATOM 895 CG PRO B 15 12.303 -0.862 -6.395 1.00 0.00 C ATOM 896 CD PRO B 15 12.632 0.304 -5.479 1.00 0.00 C ATOM 0 HA PRO B 15 13.582 1.486 -8.290 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.399 -0.956 -8.563 1.00 0.00 H new ATOM 0 HB3 PRO B 15 13.963 -0.773 -7.793 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.226 -1.009 -6.480 1.00 0.00 H new ATOM 0 HG3 PRO B 15 12.723 -1.794 -6.018 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.871 0.429 -4.709 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.582 0.149 -4.967 1.00 0.00 H new ATOM 904 N PRO B 16 11.535 1.624 -9.825 1.00 0.00 N ATOM 905 CA PRO B 16 10.431 2.074 -10.661 1.00 0.00 C ATOM 906 C PRO B 16 9.291 1.060 -10.610 1.00 0.00 C ATOM 907 O PRO B 16 9.383 -0.005 -11.232 1.00 0.00 O ATOM 908 CB PRO B 16 11.033 2.263 -12.058 1.00 0.00 C ATOM 909 CG PRO B 16 12.234 1.319 -12.079 1.00 0.00 C ATOM 910 CD PRO B 16 12.704 1.326 -10.630 1.00 0.00 C ATOM 0 HA PRO B 16 9.986 3.011 -10.326 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.315 2.011 -12.839 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.336 3.297 -12.225 1.00 0.00 H new ATOM 0 HG2 PRO B 16 11.954 0.318 -12.407 1.00 0.00 H new ATOM 0 HG3 PRO B 16 13.012 1.671 -12.757 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.130 0.361 -10.355 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.482 2.074 -10.477 1.00 0.00 H new ATOM 918 N GLY B 17 8.241 1.387 -9.860 1.00 0.00 N ATOM 919 CA GLY B 17 7.050 0.574 -9.653 1.00 0.00 C ATOM 920 C GLY B 17 6.713 0.484 -8.165 1.00 0.00 C ATOM 921 O GLY B 17 5.546 0.343 -7.800 1.00 0.00 O ATOM 0 H GLY B 17 8.198 2.272 -9.355 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.209 1.006 -10.196 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.211 -0.426 -10.056 1.00 0.00 H new ATOM 925 N TRP B 18 7.708 0.571 -7.280 1.00 0.00 N ATOM 926 CA TRP B 18 7.473 0.507 -5.846 1.00 0.00 C ATOM 927 C TRP B 18 7.000 1.869 -5.356 1.00 0.00 C ATOM 928 O TRP B 18 7.222 2.891 -6.008 1.00 0.00 O ATOM 929 CB TRP B 18 8.758 0.111 -5.117 1.00 0.00 C ATOM 930 CG TRP B 18 8.889 -1.345 -4.834 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.303 -2.286 -5.711 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.606 -2.038 -3.583 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.328 -3.511 -5.075 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.907 -3.418 -3.763 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.140 -1.635 -2.309 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.766 -4.347 -2.720 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.963 -2.557 -1.263 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.296 -3.910 -1.467 1.00 0.00 C ATOM 0 H TRP B 18 8.688 0.687 -7.539 1.00 0.00 H new ATOM 0 HA TRP B 18 6.710 -0.243 -5.639 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.612 0.429 -5.715 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.808 0.656 -4.175 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.571 -2.109 -6.742 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.622 -4.380 -5.520 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.915 -0.593 -2.136 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.015 -5.386 -2.877 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.574 -2.230 -0.310 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.190 -4.617 -0.657 1.00 0.00 H new ATOM 949 N GLU B 19 6.352 1.881 -4.190 1.00 0.00 N ATOM 950 CA GLU B 19 5.854 3.108 -3.589 1.00 0.00 C ATOM 951 C GLU B 19 6.004 3.060 -2.064 1.00 0.00 C ATOM 952 O GLU B 19 6.073 1.983 -1.460 1.00 0.00 O ATOM 953 CB GLU B 19 4.394 3.317 -4.037 1.00 0.00 C ATOM 954 CG GLU B 19 3.742 4.631 -3.576 1.00 0.00 C ATOM 955 CD GLU B 19 4.519 5.875 -4.024 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.644 6.103 -3.516 1.00 0.00 O ATOM 957 OE2 GLU B 19 4.007 6.604 -4.900 1.00 0.00 O ATOM 0 H GLU B 19 6.161 1.042 -3.642 1.00 0.00 H new ATOM 0 HA GLU B 19 6.440 3.963 -3.925 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.357 3.276 -5.126 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.796 2.485 -3.666 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.726 4.683 -3.968 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.664 4.630 -2.489 1.00 0.00 H new ATOM 964 N ARG B 20 6.083 4.241 -1.454 1.00 0.00 N ATOM 965 CA ARG B 20 6.210 4.508 -0.031 1.00 0.00 C ATOM 966 C ARG B 20 4.948 5.266 0.351 1.00 0.00 C ATOM 967 O ARG B 20 4.531 6.168 -0.370 1.00 0.00 O ATOM 968 CB ARG B 20 7.445 5.387 0.211 1.00 0.00 C ATOM 969 CG ARG B 20 7.787 5.629 1.691 1.00 0.00 C ATOM 970 CD ARG B 20 9.081 6.450 1.863 1.00 0.00 C ATOM 971 NE ARG B 20 9.130 7.631 0.978 1.00 0.00 N ATOM 972 CZ ARG B 20 9.520 8.878 1.253 1.00 0.00 C ATOM 973 NH1 ARG B 20 10.068 9.184 2.430 1.00 0.00 N ATOM 974 NH2 ARG B 20 9.386 9.818 0.323 1.00 0.00 N ATOM 0 H ARG B 20 6.057 5.107 -1.993 1.00 0.00 H new ATOM 0 HA ARG B 20 6.326 3.596 0.555 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.304 4.923 -0.274 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.287 6.351 -0.273 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.960 6.152 2.172 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.897 4.670 2.198 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.165 6.775 2.900 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.941 5.812 1.658 1.00 0.00 H new ATOM 0 HE ARG B 20 8.822 7.471 0.019 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.195 8.460 3.137 1.00 0.00 H new ATOM 0 HH12 ARG B 20 10.360 10.142 2.623 1.00 0.00 H new ATOM 0 HH21 ARG B 20 8.989 9.582 -0.587 1.00 0.00 H new ATOM 0 HH22 ARG B 20 9.680 10.775 0.519 1.00 0.00 H new ATOM 988 N VAL B 21 4.350 4.917 1.479 1.00 0.00 N ATOM 989 CA VAL B 21 3.144 5.552 1.983 1.00 0.00 C ATOM 990 C VAL B 21 3.492 6.178 3.334 1.00 0.00 C ATOM 991 O VAL B 21 4.318 5.643 4.075 1.00 0.00 O ATOM 992 CB VAL B 21 2.017 4.504 2.072 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.701 5.139 2.541 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.770 3.803 0.723 1.00 0.00 C ATOM 0 H VAL B 21 4.696 4.170 2.081 1.00 0.00 H new ATOM 0 HA VAL B 21 2.781 6.339 1.322 1.00 0.00 H new ATOM 0 HB VAL B 21 2.349 3.764 2.800 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.074 4.374 2.593 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.842 5.581 3.527 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.399 5.913 1.836 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.968 3.073 0.834 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.487 4.543 -0.025 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.681 3.296 0.405 1.00 0.00 H new ATOM 1004 N GLU B 22 2.906 7.337 3.632 1.00 0.00 N ATOM 1005 CA GLU B 22 3.080 8.082 4.869 1.00 0.00 C ATOM 1006 C GLU B 22 1.683 8.372 5.401 1.00 0.00 C ATOM 1007 O GLU B 22 0.781 8.683 4.625 1.00 0.00 O ATOM 1008 CB GLU B 22 3.960 9.321 4.690 1.00 0.00 C ATOM 1009 CG GLU B 22 3.601 10.307 3.556 1.00 0.00 C ATOM 1010 CD GLU B 22 4.721 11.333 3.307 1.00 0.00 C ATOM 1011 OE1 GLU B 22 5.699 11.371 4.097 1.00 0.00 O ATOM 1012 OE2 GLU B 22 4.666 12.094 2.314 1.00 0.00 O ATOM 0 H GLU B 22 2.268 7.800 2.984 1.00 0.00 H new ATOM 0 HA GLU B 22 3.632 7.499 5.607 1.00 0.00 H new ATOM 0 HB2 GLU B 22 3.952 9.875 5.629 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.983 8.983 4.527 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.409 9.750 2.639 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.679 10.831 3.810 1.00 0.00 H new ATOM 1019 N SER B 23 1.504 8.207 6.709 1.00 0.00 N ATOM 1020 CA SER B 23 0.254 8.382 7.432 1.00 0.00 C ATOM 1021 C SER B 23 0.527 8.731 8.901 1.00 0.00 C ATOM 1022 O SER B 23 1.681 8.900 9.298 1.00 0.00 O ATOM 1023 CB SER B 23 -0.478 7.028 7.416 1.00 0.00 C ATOM 1024 OG SER B 23 -0.530 6.425 6.134 1.00 0.00 O ATOM 0 H SER B 23 2.271 7.933 7.323 1.00 0.00 H new ATOM 0 HA SER B 23 -0.326 9.180 6.967 1.00 0.00 H new ATOM 0 HB2 SER B 23 0.019 6.348 8.108 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.495 7.170 7.783 1.00 0.00 H new ATOM 0 HG SER B 23 -1.251 5.761 6.114 1.00 0.00 H new ATOM 1030 N SER B 24 -0.528 8.771 9.717 1.00 0.00 N ATOM 1031 CA SER B 24 -0.454 9.042 11.147 1.00 0.00 C ATOM 1032 C SER B 24 -0.666 7.720 11.883 1.00 0.00 C ATOM 1033 O SER B 24 0.243 7.220 12.543 1.00 0.00 O ATOM 1034 CB SER B 24 -1.491 10.093 11.537 1.00 0.00 C ATOM 1035 OG SER B 24 -1.109 11.311 10.938 1.00 0.00 O ATOM 0 H SER B 24 -1.481 8.611 9.389 1.00 0.00 H new ATOM 0 HA SER B 24 0.520 9.449 11.421 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.484 9.795 11.200 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.541 10.198 12.621 1.00 0.00 H new ATOM 0 HG SER B 24 -1.759 12.007 11.169 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.824 7.093 11.649 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.250 5.832 12.250 1.00 0.00 C ATOM 1043 C GLU B 25 -1.329 4.646 11.941 1.00 0.00 C ATOM 1044 O GLU B 25 -1.372 3.636 12.645 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.673 5.547 11.730 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.472 4.524 12.545 1.00 0.00 C ATOM 1047 CD GLU B 25 -4.553 4.863 14.037 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -4.681 6.056 14.402 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -4.458 3.922 14.861 1.00 0.00 O ATOM 0 H GLU B 25 -2.519 7.471 11.005 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.215 5.940 13.334 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.229 6.484 11.708 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.603 5.193 10.701 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.482 4.457 12.140 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.016 3.541 12.428 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.494 4.773 10.906 1.00 0.00 N ATOM 1057 CA PHE B 26 0.435 3.738 10.458 1.00 0.00 C ATOM 1058 C PHE B 26 1.883 4.209 10.342 1.00 0.00 C ATOM 1059 O PHE B 26 2.783 3.387 10.179 1.00 0.00 O ATOM 1060 CB PHE B 26 -0.034 3.246 9.094 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.519 2.965 8.999 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.109 1.995 9.829 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.308 3.675 8.079 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.473 1.694 9.696 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.674 3.373 7.946 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.248 2.362 8.733 1.00 0.00 C ATOM 0 H PHE B 26 -0.446 5.622 10.343 1.00 0.00 H new ATOM 0 HA PHE B 26 0.430 2.951 11.212 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.230 3.991 8.344 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.511 2.336 8.844 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.512 1.482 10.569 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.865 4.453 7.474 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.927 0.949 10.333 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.282 3.918 7.239 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.286 2.097 8.598 1.00 0.00 H new ATOM 1076 N GLY B 27 2.107 5.517 10.395 1.00 0.00 N ATOM 1077 CA GLY B 27 3.392 6.171 10.323 1.00 0.00 C ATOM 1078 C GLY B 27 3.940 6.164 8.908 1.00 0.00 C ATOM 1079 O GLY B 27 3.648 7.059 8.112 1.00 0.00 O ATOM 0 H GLY B 27 1.342 6.184 10.496 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.299 7.199 10.673 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.094 5.670 10.989 1.00 0.00 H new ATOM 1083 N THR B 28 4.727 5.152 8.573 1.00 0.00 N ATOM 1084 CA THR B 28 5.347 5.034 7.251 1.00 0.00 C ATOM 1085 C THR B 28 5.581 3.572 6.867 1.00 0.00 C ATOM 1086 O THR B 28 6.208 2.822 7.626 1.00 0.00 O ATOM 1087 CB THR B 28 6.687 5.809 7.199 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.719 6.966 8.023 1.00 0.00 O ATOM 1089 CG2 THR B 28 6.990 6.253 5.765 1.00 0.00 C ATOM 0 H THR B 28 4.957 4.387 9.207 1.00 0.00 H new ATOM 0 HA THR B 28 4.654 5.471 6.532 1.00 0.00 H new ATOM 0 HB THR B 28 7.434 5.109 7.573 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.593 7.402 7.941 1.00 0.00 H new ATOM 0 HG21 THR B 28 7.935 6.796 5.744 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.061 5.377 5.120 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.190 6.902 5.408 1.00 0.00 H new ATOM 1097 N TYR B 29 5.106 3.167 5.686 1.00 0.00 N ATOM 1098 CA TYR B 29 5.260 1.800 5.181 1.00 0.00 C ATOM 1099 C TYR B 29 5.526 1.782 3.658 1.00 0.00 C ATOM 1100 O TYR B 29 5.455 2.830 3.022 1.00 0.00 O ATOM 1101 CB TYR B 29 4.059 0.980 5.664 1.00 0.00 C ATOM 1102 CG TYR B 29 2.694 1.449 5.207 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.238 1.077 3.937 1.00 0.00 C ATOM 1104 CD2 TYR B 29 1.875 2.229 6.041 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.940 1.402 3.513 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.600 2.624 5.600 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.119 2.180 4.352 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.130 2.513 3.943 1.00 0.00 O ATOM 0 H TYR B 29 4.600 3.783 5.049 1.00 0.00 H new ATOM 0 HA TYR B 29 6.151 1.320 5.585 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.194 -0.050 5.334 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.069 0.969 6.754 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.894 0.532 3.274 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.225 2.525 7.019 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.576 1.060 2.556 1.00 0.00 H new ATOM 0 HE2 TYR B 29 -0.010 3.267 6.217 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.774 2.297 4.650 1.00 0.00 H new ATOM 1118 N TYR B 30 5.813 0.624 3.033 1.00 0.00 N ATOM 1119 CA TYR B 30 6.124 0.524 1.600 1.00 0.00 C ATOM 1120 C TYR B 30 5.259 -0.548 0.930 1.00 0.00 C ATOM 1121 O TYR B 30 4.926 -1.550 1.573 1.00 0.00 O ATOM 1122 CB TYR B 30 7.622 0.203 1.446 1.00 0.00 C ATOM 1123 CG TYR B 30 8.580 1.192 2.103 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.747 1.244 3.503 1.00 0.00 C ATOM 1125 CD2 TYR B 30 9.328 2.062 1.297 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.588 2.204 4.093 1.00 0.00 C ATOM 1127 CE2 TYR B 30 10.198 3.006 1.868 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.308 3.102 3.273 1.00 0.00 C ATOM 1129 OH TYR B 30 11.128 4.043 3.815 1.00 0.00 O ATOM 0 H TYR B 30 5.835 -0.274 3.516 1.00 0.00 H new ATOM 0 HA TYR B 30 5.903 1.471 1.107 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.808 -0.787 1.863 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.856 0.150 0.383 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.222 0.538 4.129 1.00 0.00 H new ATOM 0 HD2 TYR B 30 9.234 2.006 0.223 1.00 0.00 H new ATOM 0 HE1 TYR B 30 9.683 2.255 5.168 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.782 3.657 1.234 1.00 0.00 H new ATOM 0 HH TYR B 30 11.540 4.569 3.099 1.00 0.00 H new ATOM 1139 N VAL B 31 4.880 -0.370 -0.340 1.00 0.00 N ATOM 1140 CA VAL B 31 4.034 -1.301 -1.109 1.00 0.00 C ATOM 1141 C VAL B 31 4.764 -1.848 -2.338 1.00 0.00 C ATOM 1142 O VAL B 31 5.407 -1.091 -3.069 1.00 0.00 O ATOM 1143 CB VAL B 31 2.734 -0.591 -1.573 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.785 -1.533 -2.327 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.927 0.022 -0.424 1.00 0.00 C ATOM 0 H VAL B 31 5.159 0.448 -0.881 1.00 0.00 H new ATOM 0 HA VAL B 31 3.791 -2.133 -0.449 1.00 0.00 H new ATOM 0 HB VAL B 31 3.096 0.200 -2.230 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.892 -0.985 -2.628 1.00 0.00 H new ATOM 0 HG12 VAL B 31 2.287 -1.924 -3.212 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.501 -2.360 -1.677 1.00 0.00 H new ATOM 0 HG21 VAL B 31 1.033 0.501 -0.823 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.638 -0.762 0.276 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.536 0.764 0.093 1.00 0.00 H new ATOM 1155 N ASP B 32 4.622 -3.155 -2.574 1.00 0.00 N ATOM 1156 CA ASP B 32 5.179 -3.900 -3.702 1.00 0.00 C ATOM 1157 C ASP B 32 4.066 -4.008 -4.735 1.00 0.00 C ATOM 1158 O ASP B 32 3.052 -4.658 -4.463 1.00 0.00 O ATOM 1159 CB ASP B 32 5.559 -5.326 -3.294 1.00 0.00 C ATOM 1160 CG ASP B 32 5.962 -6.188 -4.495 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.270 -5.660 -5.582 1.00 0.00 O ATOM 1162 OD2 ASP B 32 5.944 -7.428 -4.348 1.00 0.00 O ATOM 0 H ASP B 32 4.085 -3.754 -1.947 1.00 0.00 H new ATOM 0 HA ASP B 32 6.069 -3.392 -4.072 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.384 -5.290 -2.583 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.717 -5.791 -2.782 1.00 0.00 H new ATOM 1167 N HIS B 33 4.208 -3.360 -5.888 1.00 0.00 N ATOM 1168 CA HIS B 33 3.191 -3.395 -6.931 1.00 0.00 C ATOM 1169 C HIS B 33 3.190 -4.701 -7.714 1.00 0.00 C ATOM 1170 O HIS B 33 2.148 -5.038 -8.270 1.00 0.00 O ATOM 1171 CB HIS B 33 3.380 -2.228 -7.923 1.00 0.00 C ATOM 1172 CG HIS B 33 2.233 -1.249 -7.923 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.935 -1.506 -8.377 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.269 0.011 -7.410 1.00 0.00 C ATOM 1175 CE1 HIS B 33 0.235 -0.375 -8.165 1.00 0.00 C ATOM 1176 NE2 HIS B 33 1.009 0.537 -7.558 1.00 0.00 N ATOM 0 H HIS B 33 5.027 -2.799 -6.123 1.00 0.00 H new ATOM 0 HA HIS B 33 2.235 -3.305 -6.416 1.00 0.00 H new ATOM 0 HB2 HIS B 33 4.300 -1.698 -7.677 1.00 0.00 H new ATOM 0 HB3 HIS B 33 3.503 -2.632 -8.928 1.00 0.00 H new ATOM 0 HD2 HIS B 33 3.124 0.503 -6.971 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -0.798 -0.225 -8.443 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.712 1.465 -7.257 1.00 0.00 H new ATOM 1184 N THR B 34 4.285 -5.458 -7.748 1.00 0.00 N ATOM 1185 CA THR B 34 4.364 -6.691 -8.515 1.00 0.00 C ATOM 1186 C THR B 34 3.447 -7.764 -7.952 1.00 0.00 C ATOM 1187 O THR B 34 2.624 -8.349 -8.664 1.00 0.00 O ATOM 1188 CB THR B 34 5.818 -7.195 -8.489 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.721 -6.139 -8.736 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.058 -8.323 -9.491 1.00 0.00 C ATOM 0 H THR B 34 5.141 -5.230 -7.243 1.00 0.00 H new ATOM 0 HA THR B 34 4.044 -6.484 -9.536 1.00 0.00 H new ATOM 0 HB THR B 34 5.992 -7.593 -7.489 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.639 -6.481 -8.713 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.098 -8.644 -9.435 1.00 0.00 H new ATOM 0 HG22 THR B 34 5.405 -9.164 -9.256 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.842 -7.967 -10.498 1.00 0.00 H new ATOM 1198 N ASN B 35 3.599 -8.021 -6.654 1.00 0.00 N ATOM 1199 CA ASN B 35 2.855 -9.052 -5.941 1.00 0.00 C ATOM 1200 C ASN B 35 1.691 -8.486 -5.163 1.00 0.00 C ATOM 1201 O ASN B 35 0.904 -9.262 -4.613 1.00 0.00 O ATOM 1202 CB ASN B 35 3.801 -9.775 -4.985 1.00 0.00 C ATOM 1203 CG ASN B 35 4.902 -10.486 -5.738 1.00 0.00 C ATOM 1204 OD1 ASN B 35 4.705 -11.601 -6.224 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.049 -9.849 -5.870 1.00 0.00 N ATOM 0 H ASN B 35 4.253 -7.510 -6.061 1.00 0.00 H new ATOM 0 HA ASN B 35 2.448 -9.742 -6.680 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.237 -9.058 -4.289 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.240 -10.496 -4.390 1.00 0.00 H new ATOM 0 HD21 ASN B 35 6.814 -10.279 -6.390 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.171 -8.927 -5.452 1.00 0.00 H new ATOM 1212 N LYS B 36 1.556 -7.158 -5.163 1.00 0.00 N ATOM 1213 CA LYS B 36 0.530 -6.416 -4.459 1.00 0.00 C ATOM 1214 C LYS B 36 0.629 -6.802 -2.986 1.00 0.00 C ATOM 1215 O LYS B 36 -0.313 -7.372 -2.428 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.846 -6.632 -5.116 1.00 0.00 C ATOM 1217 CG LYS B 36 -0.929 -6.047 -6.534 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.059 -4.523 -6.565 1.00 0.00 C ATOM 1219 CE LYS B 36 -1.433 -4.023 -7.961 1.00 0.00 C ATOM 1220 NZ LYS B 36 -0.327 -4.025 -8.943 1.00 0.00 N ATOM 0 H LYS B 36 2.192 -6.551 -5.680 1.00 0.00 H new ATOM 0 HA LYS B 36 0.673 -5.337 -4.522 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -1.061 -7.700 -5.156 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.616 -6.175 -4.494 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.038 -6.338 -7.090 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.783 -6.486 -7.049 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -1.817 -4.206 -5.848 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.118 -4.070 -6.255 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -2.243 -4.642 -8.347 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -1.821 -3.008 -7.875 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -0.684 -4.342 -9.867 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 0.060 -3.064 -9.032 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 0.422 -4.671 -8.621 1.00 0.00 H new ATOM 1234 N ARG B 37 1.813 -6.574 -2.400 1.00 0.00 N ATOM 1235 CA ARG B 37 2.136 -6.879 -1.007 1.00 0.00 C ATOM 1236 C ARG B 37 2.518 -5.604 -0.280 1.00 0.00 C ATOM 1237 O ARG B 37 2.690 -4.549 -0.900 1.00 0.00 O ATOM 1238 CB ARG B 37 3.263 -7.916 -0.902 1.00 0.00 C ATOM 1239 CG ARG B 37 2.850 -9.292 -1.433 1.00 0.00 C ATOM 1240 CD ARG B 37 3.907 -10.353 -1.106 1.00 0.00 C ATOM 1241 NE ARG B 37 3.974 -10.575 0.343 1.00 0.00 N ATOM 1242 CZ ARG B 37 4.721 -11.452 1.011 1.00 0.00 C ATOM 1243 NH1 ARG B 37 5.554 -12.280 0.394 1.00 0.00 N ATOM 1244 NH2 ARG B 37 4.601 -11.469 2.329 1.00 0.00 N ATOM 0 H ARG B 37 2.596 -6.158 -2.904 1.00 0.00 H new ATOM 0 HA ARG B 37 1.252 -7.311 -0.539 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.131 -7.562 -1.459 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.569 -8.010 0.140 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.894 -9.581 -0.997 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.705 -9.240 -2.512 1.00 0.00 H new ATOM 0 HD2 ARG B 37 3.664 -11.287 -1.613 1.00 0.00 H new ATOM 0 HD3 ARG B 37 4.881 -10.033 -1.477 1.00 0.00 H new ATOM 0 HE ARG B 37 3.371 -9.981 0.912 1.00 0.00 H new ATOM 0 HH11 ARG B 37 5.637 -12.257 -0.622 1.00 0.00 H new ATOM 0 HH12 ARG B 37 6.112 -12.940 0.936 1.00 0.00 H new ATOM 0 HH21 ARG B 37 3.956 -10.827 2.791 1.00 0.00 H new ATOM 0 HH22 ARG B 37 5.153 -12.124 2.883 1.00 0.00 H new ATOM 1258 N ALA B 38 2.631 -5.685 1.040 1.00 0.00 N ATOM 1259 CA ALA B 38 2.960 -4.567 1.900 1.00 0.00 C ATOM 1260 C ALA B 38 4.034 -4.966 2.903 1.00 0.00 C ATOM 1261 O ALA B 38 4.064 -6.113 3.361 1.00 0.00 O ATOM 1262 CB ALA B 38 1.667 -4.151 2.612 1.00 0.00 C ATOM 0 H ALA B 38 2.491 -6.557 1.551 1.00 0.00 H new ATOM 0 HA ALA B 38 3.359 -3.734 1.322 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.870 -3.308 3.273 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.921 -3.860 1.872 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.289 -4.989 3.198 1.00 0.00 H new ATOM 1268 N GLN B 39 4.898 -4.010 3.250 1.00 0.00 N ATOM 1269 CA GLN B 39 5.986 -4.175 4.206 1.00 0.00 C ATOM 1270 C GLN B 39 6.155 -2.886 5.015 1.00 0.00 C ATOM 1271 O GLN B 39 5.640 -1.838 4.614 1.00 0.00 O ATOM 1272 CB GLN B 39 7.290 -4.590 3.490 1.00 0.00 C ATOM 1273 CG GLN B 39 7.940 -3.441 2.707 1.00 0.00 C ATOM 1274 CD GLN B 39 9.290 -3.752 2.080 1.00 0.00 C ATOM 1275 OE1 GLN B 39 9.665 -3.123 1.110 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.083 -4.661 2.618 1.00 0.00 N ATOM 0 H GLN B 39 4.855 -3.069 2.858 1.00 0.00 H new ATOM 0 HA GLN B 39 5.742 -4.980 4.899 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.999 -4.965 4.228 1.00 0.00 H new ATOM 0 HB3 GLN B 39 7.076 -5.412 2.807 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.256 -3.131 1.917 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.059 -2.590 3.378 1.00 0.00 H new ATOM 0 HE21 GLN B 39 9.772 -5.191 3.432 1.00 0.00 H new ATOM 0 HE22 GLN B 39 11.006 -4.833 2.219 1.00 0.00 H new ATOM 1285 N TYR B 40 6.928 -2.936 6.099 1.00 0.00 N ATOM 1286 CA TYR B 40 7.185 -1.791 6.977 1.00 0.00 C ATOM 1287 C TYR B 40 8.637 -1.294 6.912 1.00 0.00 C ATOM 1288 O TYR B 40 9.023 -0.453 7.720 1.00 0.00 O ATOM 1289 CB TYR B 40 6.857 -2.162 8.428 1.00 0.00 C ATOM 1290 CG TYR B 40 5.467 -2.687 8.714 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.381 -1.799 8.807 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.286 -4.049 9.010 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.140 -2.260 9.284 1.00 0.00 C ATOM 1294 CE2 TYR B 40 4.034 -4.527 9.430 1.00 0.00 C ATOM 1295 CZ TYR B 40 2.976 -3.619 9.637 1.00 0.00 C ATOM 1296 OH TYR B 40 1.775 -4.077 10.085 1.00 0.00 O ATOM 0 H TYR B 40 7.403 -3.788 6.399 1.00 0.00 H new ATOM 0 HA TYR B 40 6.543 -0.983 6.625 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.575 -2.914 8.754 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.018 -1.279 9.046 1.00 0.00 H new ATOM 0 HD1 TYR B 40 4.499 -0.766 8.513 1.00 0.00 H new ATOM 0 HD2 TYR B 40 6.116 -4.733 8.914 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.311 -1.574 9.381 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.883 -5.584 9.593 1.00 0.00 H new ATOM 0 HH TYR B 40 1.842 -5.035 10.280 1.00 0.00 H new ATOM 1306 N ARG B 41 9.483 -1.842 6.036 1.00 0.00 N ATOM 1307 CA ARG B 41 10.889 -1.446 5.900 1.00 0.00 C ATOM 1308 C ARG B 41 11.213 -1.177 4.441 1.00 0.00 C ATOM 1309 O ARG B 41 10.326 -1.320 3.605 1.00 0.00 O ATOM 1310 CB ARG B 41 11.831 -2.495 6.518 1.00 0.00 C ATOM 1311 CG ARG B 41 11.827 -3.888 5.853 1.00 0.00 C ATOM 1312 CD ARG B 41 10.802 -4.859 6.460 1.00 0.00 C ATOM 1313 NE ARG B 41 11.105 -5.109 7.874 1.00 0.00 N ATOM 1314 CZ ARG B 41 10.480 -5.918 8.728 1.00 0.00 C ATOM 1315 NH1 ARG B 41 9.426 -6.635 8.359 1.00 0.00 N ATOM 1316 NH2 ARG B 41 10.942 -5.987 9.966 1.00 0.00 N ATOM 0 H ARG B 41 9.208 -2.584 5.392 1.00 0.00 H new ATOM 0 HA ARG B 41 11.048 -0.522 6.457 1.00 0.00 H new ATOM 0 HB2 ARG B 41 12.848 -2.103 6.487 1.00 0.00 H new ATOM 0 HB3 ARG B 41 11.568 -2.616 7.569 1.00 0.00 H new ATOM 0 HG2 ARG B 41 11.619 -3.772 4.789 1.00 0.00 H new ATOM 0 HG3 ARG B 41 12.822 -4.324 5.938 1.00 0.00 H new ATOM 0 HD2 ARG B 41 9.799 -4.444 6.365 1.00 0.00 H new ATOM 0 HD3 ARG B 41 10.812 -5.799 5.908 1.00 0.00 H new ATOM 0 HE ARG B 41 11.900 -4.595 8.253 1.00 0.00 H new ATOM 0 HH11 ARG B 41 9.077 -6.574 7.402 1.00 0.00 H new ATOM 0 HH12 ARG B 41 8.965 -7.247 9.032 1.00 0.00 H new ATOM 0 HH21 ARG B 41 11.752 -5.431 10.240 1.00 0.00 H new ATOM 0 HH22 ARG B 41 10.488 -6.596 10.647 1.00 0.00 H new ATOM 1330 N HIS B 42 12.432 -0.733 4.139 1.00 0.00 N ATOM 1331 CA HIS B 42 12.817 -0.472 2.759 1.00 0.00 C ATOM 1332 C HIS B 42 12.958 -1.844 2.076 1.00 0.00 C ATOM 1333 O HIS B 42 13.517 -2.747 2.706 1.00 0.00 O ATOM 1334 CB HIS B 42 14.127 0.326 2.747 1.00 0.00 C ATOM 1335 CG HIS B 42 14.334 1.168 1.517 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.226 0.884 0.478 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.773 2.394 1.310 1.00 0.00 C ATOM 1338 CE1 HIS B 42 15.167 1.951 -0.341 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.298 2.861 0.127 1.00 0.00 N ATOM 0 H HIS B 42 13.162 -0.549 4.827 1.00 0.00 H new ATOM 0 HA HIS B 42 12.079 0.124 2.222 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.151 0.974 3.623 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.962 -0.369 2.841 1.00 0.00 H new ATOM 0 HD2 HIS B 42 13.060 2.897 1.947 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.740 2.060 -1.250 1.00 0.00 H new ATOM 0 HE2 HIS B 42 14.066 3.749 -0.319 1.00 0.00 H new ATOM 1347 N PRO B 43 12.553 -2.021 0.810 1.00 0.00 N ATOM 1348 CA PRO B 43 12.635 -3.304 0.117 1.00 0.00 C ATOM 1349 C PRO B 43 14.056 -3.878 -0.008 1.00 0.00 C ATOM 1350 O PRO B 43 14.371 -4.844 0.693 1.00 0.00 O ATOM 1351 CB PRO B 43 11.894 -3.122 -1.207 1.00 0.00 C ATOM 1352 CG PRO B 43 11.683 -1.621 -1.378 1.00 0.00 C ATOM 1353 CD PRO B 43 11.879 -1.018 0.006 1.00 0.00 C ATOM 0 HA PRO B 43 12.156 -4.084 0.709 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.473 -3.530 -2.036 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.940 -3.650 -1.194 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.394 -1.204 -2.091 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.685 -1.407 -1.761 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.472 -0.105 -0.051 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.920 -0.748 0.449 1.00 0.00 H new