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 30:sc= -0.708 USER MOD Set 1.2: B 36 LYS NZ :NH3+ -177:sc= 1.28 (180deg=1.18) USER MOD Set 2.1: A 33 HIS : no HD1:sc= 0.244 K(o=2,f=-10!) USER MOD Set 2.2: A 36 LYS NZ :NH3+ 163:sc= 1.72 (180deg=0.134) USER MOD Set 2.3: B 40 TYR OH : rot 0:sc= 0.00255 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0328 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 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= 0.956 K(o=0.96,f=-0.24) USER MOD Single : A 42 HIS : no HD1:sc= -0.951 X(o=-0.95,f=-1.3) USER MOD Single : B 23 SER OG : rot -136:sc= 1.31 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.0875 USER MOD Single : B 29 TYR OH : rot -130:sc= -0.0712 USER MOD Single : B 30 TYR OH : rot 180:sc= 0 USER MOD Single : B 33 HIS : no HD1:sc= -0.259 K(o=-0.26,f=-1.4) USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 1.15 K(o=1.2,f=0) USER MOD Single : B 39 GLN : amide:sc= 1.21 K(o=1.2,f=-0.015) USER MOD Single : B 42 HIS : no HD1:sc= -0.858 X(o=-0.86,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.538 4.823 4.016 1.00 0.00 N ATOM 161 CA LEU A 14 -12.985 3.488 4.268 1.00 0.00 C ATOM 162 C LEU A 14 -13.170 3.060 5.720 1.00 0.00 C ATOM 163 O LEU A 14 -13.224 3.925 6.597 1.00 0.00 O ATOM 164 CB LEU A 14 -11.480 3.476 3.982 1.00 0.00 C ATOM 165 CG LEU A 14 -11.109 3.408 2.499 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.590 3.529 2.421 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.509 2.076 1.858 1.00 0.00 C ATOM 0 HA LEU A 14 -13.520 2.801 3.612 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.035 4.373 4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.034 2.623 4.493 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.633 4.202 1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.275 3.486 1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.278 4.479 2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.131 2.709 2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.224 2.078 0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.001 1.259 2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.587 1.941 1.941 1.00 0.00 H new ATOM 179 N PRO A 15 -13.198 1.740 5.989 1.00 0.00 N ATOM 180 CA PRO A 15 -13.355 1.230 7.341 1.00 0.00 C ATOM 181 C PRO A 15 -12.078 1.469 8.164 1.00 0.00 C ATOM 182 O PRO A 15 -10.995 1.670 7.597 1.00 0.00 O ATOM 183 CB PRO A 15 -13.679 -0.257 7.185 1.00 0.00 C ATOM 184 CG PRO A 15 -13.046 -0.632 5.854 1.00 0.00 C ATOM 185 CD PRO A 15 -13.136 0.643 5.028 1.00 0.00 C ATOM 0 HA PRO A 15 -14.150 1.740 7.885 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.264 -0.844 8.004 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.755 -0.433 7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.012 -0.953 5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.579 -1.455 5.377 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.271 0.746 4.373 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -14.019 0.633 4.389 1.00 0.00 H new ATOM 193 N PRO A 16 -12.167 1.395 9.502 1.00 0.00 N ATOM 194 CA PRO A 16 -11.033 1.615 10.388 1.00 0.00 C ATOM 195 C PRO A 16 -9.951 0.559 10.143 1.00 0.00 C ATOM 196 O PRO A 16 -10.204 -0.646 10.254 1.00 0.00 O ATOM 197 CB PRO A 16 -11.598 1.609 11.813 1.00 0.00 C ATOM 198 CG PRO A 16 -12.932 0.875 11.692 1.00 0.00 C ATOM 199 CD PRO A 16 -13.383 1.151 10.263 1.00 0.00 C ATOM 0 HA PRO A 16 -10.535 2.568 10.206 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.926 1.100 12.504 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.735 2.623 12.190 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.816 -0.194 11.874 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.657 1.245 12.417 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.935 0.303 9.857 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.049 2.013 10.223 1.00 0.00 H new ATOM 207 N GLY A 17 -8.752 1.016 9.786 1.00 0.00 N ATOM 208 CA GLY A 17 -7.586 0.189 9.499 1.00 0.00 C ATOM 209 C GLY A 17 -7.280 0.091 8.007 1.00 0.00 C ATOM 210 O GLY A 17 -6.199 -0.382 7.649 1.00 0.00 O ATOM 0 H GLY A 17 -8.561 2.013 9.685 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.719 0.600 10.016 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.750 -0.812 9.898 1.00 0.00 H new ATOM 214 N TRP A 18 -8.207 0.459 7.122 1.00 0.00 N ATOM 215 CA TRP A 18 -7.974 0.416 5.685 1.00 0.00 C ATOM 216 C TRP A 18 -7.448 1.782 5.247 1.00 0.00 C ATOM 217 O TRP A 18 -7.829 2.803 5.816 1.00 0.00 O ATOM 218 CB TRP A 18 -9.271 0.074 4.947 1.00 0.00 C ATOM 219 CG TRP A 18 -9.431 -1.390 4.696 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.956 -2.302 5.544 1.00 0.00 C ATOM 221 CD2 TRP A 18 -9.027 -2.125 3.505 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.899 -3.550 4.958 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.317 -3.503 3.712 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.457 -1.761 2.267 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -9.028 -4.479 2.750 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.162 -2.725 1.288 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.445 -4.079 1.536 1.00 0.00 C ATOM 0 H TRP A 18 -9.135 0.793 7.383 1.00 0.00 H new ATOM 0 HA TRP A 18 -7.243 -0.356 5.445 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.120 0.432 5.530 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.292 0.605 3.995 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.356 -2.088 6.524 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.246 -4.404 5.395 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -8.243 -0.721 2.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.249 -5.519 2.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.720 -2.427 0.349 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.212 -4.820 0.785 1.00 0.00 H new ATOM 238 N GLU A 19 -6.646 1.802 4.186 1.00 0.00 N ATOM 239 CA GLU A 19 -6.062 3.012 3.611 1.00 0.00 C ATOM 240 C GLU A 19 -6.286 3.030 2.090 1.00 0.00 C ATOM 241 O GLU A 19 -6.455 1.970 1.475 1.00 0.00 O ATOM 242 CB GLU A 19 -4.560 2.968 3.927 1.00 0.00 C ATOM 243 CG GLU A 19 -3.791 4.268 3.652 1.00 0.00 C ATOM 244 CD GLU A 19 -3.812 5.147 4.897 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.870 5.713 5.230 1.00 0.00 O ATOM 246 OE2 GLU A 19 -2.772 5.188 5.600 1.00 0.00 O ATOM 0 H GLU A 19 -6.376 0.954 3.688 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.522 3.909 4.025 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.435 2.707 4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.106 2.167 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.762 4.042 3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.241 4.798 2.813 1.00 0.00 H new ATOM 253 N ARG A 20 -6.302 4.223 1.480 1.00 0.00 N ATOM 254 CA ARG A 20 -6.453 4.462 0.044 1.00 0.00 C ATOM 255 C ARG A 20 -5.257 5.322 -0.332 1.00 0.00 C ATOM 256 O ARG A 20 -5.061 6.381 0.266 1.00 0.00 O ATOM 257 CB ARG A 20 -7.774 5.166 -0.315 1.00 0.00 C ATOM 258 CG ARG A 20 -7.870 5.523 -1.809 1.00 0.00 C ATOM 259 CD ARG A 20 -9.115 6.363 -2.105 1.00 0.00 C ATOM 260 NE ARG A 20 -8.963 7.759 -1.656 1.00 0.00 N ATOM 261 CZ ARG A 20 -9.880 8.721 -1.810 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.061 8.460 -2.356 1.00 0.00 N ATOM 263 NH2 ARG A 20 -9.614 9.964 -1.439 1.00 0.00 N ATOM 0 H ARG A 20 -6.205 5.091 2.006 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.488 3.521 -0.504 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.610 4.520 -0.046 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.869 6.075 0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.978 6.073 -2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.897 4.609 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.316 6.347 -3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.979 5.916 -1.612 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.091 8.011 -1.192 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.282 7.514 -2.666 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.748 9.206 -2.466 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.706 10.192 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.317 10.693 -1.559 1.00 0.00 H new ATOM 277 N VAL A 21 -4.479 4.879 -1.308 1.00 0.00 N ATOM 278 CA VAL A 21 -3.297 5.565 -1.789 1.00 0.00 C ATOM 279 C VAL A 21 -3.600 6.137 -3.169 1.00 0.00 C ATOM 280 O VAL A 21 -3.873 5.376 -4.103 1.00 0.00 O ATOM 281 CB VAL A 21 -2.115 4.585 -1.808 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.878 5.292 -2.368 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.815 4.007 -0.416 1.00 0.00 C ATOM 0 H VAL A 21 -4.662 4.004 -1.800 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.023 6.391 -1.132 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.386 3.746 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.038 4.598 -2.382 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.083 5.635 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.632 6.147 -1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.971 3.320 -0.481 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.570 4.818 0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.691 3.473 -0.048 1.00 0.00 H new ATOM 293 N GLU A 22 -3.599 7.462 -3.283 1.00 0.00 N ATOM 294 CA GLU A 22 -3.841 8.210 -4.510 1.00 0.00 C ATOM 295 C GLU A 22 -2.460 8.587 -5.046 1.00 0.00 C ATOM 296 O GLU A 22 -1.640 9.113 -4.290 1.00 0.00 O ATOM 297 CB GLU A 22 -4.705 9.446 -4.201 1.00 0.00 C ATOM 298 CG GLU A 22 -6.080 9.005 -3.674 1.00 0.00 C ATOM 299 CD GLU A 22 -7.049 10.169 -3.490 1.00 0.00 C ATOM 300 OE1 GLU A 22 -7.783 10.477 -4.459 1.00 0.00 O ATOM 301 OE2 GLU A 22 -7.155 10.704 -2.364 1.00 0.00 O ATOM 0 H GLU A 22 -3.421 8.071 -2.484 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.388 7.633 -5.255 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.207 10.073 -3.462 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.827 10.049 -5.101 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.514 8.284 -4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.950 8.493 -2.720 1.00 0.00 H new ATOM 308 N SER A 23 -2.179 8.294 -6.314 1.00 0.00 N ATOM 309 CA SER A 23 -0.903 8.570 -6.964 1.00 0.00 C ATOM 310 C SER A 23 -1.143 9.063 -8.396 1.00 0.00 C ATOM 311 O SER A 23 -2.278 9.264 -8.837 1.00 0.00 O ATOM 312 CB SER A 23 -0.064 7.279 -6.976 1.00 0.00 C ATOM 313 OG SER A 23 -0.012 6.644 -5.709 1.00 0.00 O ATOM 0 H SER A 23 -2.853 7.845 -6.934 1.00 0.00 H new ATOM 0 HA SER A 23 -0.368 9.347 -6.418 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.482 6.587 -7.707 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.950 7.513 -7.302 1.00 0.00 H new ATOM 0 HG SER A 23 0.531 5.830 -5.773 1.00 0.00 H new ATOM 319 N SER A 24 -0.075 9.235 -9.162 1.00 0.00 N ATOM 320 CA SER A 24 -0.108 9.679 -10.546 1.00 0.00 C ATOM 321 C SER A 24 0.441 8.561 -11.436 1.00 0.00 C ATOM 322 O SER A 24 -0.159 8.210 -12.454 1.00 0.00 O ATOM 323 CB SER A 24 0.732 10.950 -10.660 1.00 0.00 C ATOM 324 OG SER A 24 0.335 11.933 -9.714 1.00 0.00 O ATOM 0 H SER A 24 0.872 9.063 -8.823 1.00 0.00 H new ATOM 0 HA SER A 24 -1.125 9.902 -10.869 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.783 10.705 -10.510 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.640 11.357 -11.667 1.00 0.00 H new ATOM 0 HG SER A 24 0.896 12.730 -9.816 1.00 0.00 H new ATOM 330 N GLU A 25 1.544 7.939 -11.016 1.00 0.00 N ATOM 331 CA GLU A 25 2.201 6.865 -11.749 1.00 0.00 C ATOM 332 C GLU A 25 1.388 5.558 -11.743 1.00 0.00 C ATOM 333 O GLU A 25 1.622 4.724 -12.613 1.00 0.00 O ATOM 334 CB GLU A 25 3.596 6.634 -11.138 1.00 0.00 C ATOM 335 CG GLU A 25 4.636 6.083 -12.128 1.00 0.00 C ATOM 336 CD GLU A 25 5.253 7.181 -13.003 1.00 0.00 C ATOM 337 OE1 GLU A 25 6.271 7.788 -12.570 1.00 0.00 O ATOM 338 OE2 GLU A 25 4.744 7.437 -14.114 1.00 0.00 O ATOM 0 H GLU A 25 2.011 8.175 -10.140 1.00 0.00 H new ATOM 0 HA GLU A 25 2.286 7.167 -12.793 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.962 7.576 -10.731 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.504 5.940 -10.302 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.427 5.576 -11.575 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.165 5.336 -12.767 1.00 0.00 H new ATOM 345 N PHE A 26 0.427 5.376 -10.820 1.00 0.00 N ATOM 346 CA PHE A 26 -0.387 4.148 -10.739 1.00 0.00 C ATOM 347 C PHE A 26 -1.902 4.382 -10.709 1.00 0.00 C ATOM 348 O PHE A 26 -2.663 3.463 -11.020 1.00 0.00 O ATOM 349 CB PHE A 26 0.029 3.299 -9.526 1.00 0.00 C ATOM 350 CG PHE A 26 1.524 3.090 -9.386 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.175 2.160 -10.218 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.265 3.815 -8.430 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.562 1.966 -10.106 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.654 3.625 -8.330 1.00 0.00 C ATOM 355 CZ PHE A 26 4.315 2.722 -9.190 1.00 0.00 C ATOM 0 H PHE A 26 0.193 6.072 -10.112 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.183 3.615 -11.667 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.345 3.776 -8.620 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.456 2.325 -9.597 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.608 1.595 -10.943 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.766 4.515 -7.776 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.053 1.232 -10.727 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.219 4.173 -7.591 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.389 2.613 -9.145 1.00 0.00 H new ATOM 365 N GLY A 27 -2.360 5.587 -10.368 1.00 0.00 N ATOM 366 CA GLY A 27 -3.766 5.941 -10.310 1.00 0.00 C ATOM 367 C GLY A 27 -4.216 6.000 -8.862 1.00 0.00 C ATOM 368 O GLY A 27 -4.004 7.001 -8.180 1.00 0.00 O ATOM 0 H GLY A 27 -1.742 6.359 -10.119 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.929 6.905 -10.792 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.359 5.207 -10.856 1.00 0.00 H new ATOM 372 N THR A 28 -4.874 4.948 -8.393 1.00 0.00 N ATOM 373 CA THR A 28 -5.367 4.852 -7.024 1.00 0.00 C ATOM 374 C THR A 28 -5.568 3.386 -6.653 1.00 0.00 C ATOM 375 O THR A 28 -6.033 2.597 -7.484 1.00 0.00 O ATOM 376 CB THR A 28 -6.709 5.598 -6.861 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.678 6.899 -7.424 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.124 5.729 -5.390 1.00 0.00 C ATOM 0 H THR A 28 -5.083 4.126 -8.960 1.00 0.00 H new ATOM 0 HA THR A 28 -4.629 5.311 -6.367 1.00 0.00 H new ATOM 0 HB THR A 28 -7.437 4.988 -7.396 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.549 7.331 -7.298 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.074 6.260 -5.326 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.233 4.736 -4.953 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.360 6.283 -4.844 1.00 0.00 H new ATOM 386 N TYR A 29 -5.209 3.007 -5.428 1.00 0.00 N ATOM 387 CA TYR A 29 -5.389 1.654 -4.924 1.00 0.00 C ATOM 388 C TYR A 29 -5.690 1.731 -3.428 1.00 0.00 C ATOM 389 O TYR A 29 -5.574 2.789 -2.809 1.00 0.00 O ATOM 390 CB TYR A 29 -4.173 0.780 -5.248 1.00 0.00 C ATOM 391 CG TYR A 29 -2.868 1.236 -4.628 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.028 2.127 -5.323 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.461 0.717 -3.386 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.798 2.532 -4.773 1.00 0.00 C ATOM 395 CE2 TYR A 29 -1.224 1.098 -2.842 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.401 2.025 -3.515 1.00 0.00 C ATOM 397 OH TYR A 29 0.820 2.318 -2.998 1.00 0.00 O ATOM 0 H TYR A 29 -4.781 3.640 -4.753 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.234 1.173 -5.418 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.378 -0.238 -4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.050 0.744 -6.330 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.331 2.504 -6.289 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.098 0.027 -2.852 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.163 3.224 -5.307 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.900 0.678 -1.901 1.00 0.00 H new ATOM 0 HH TYR A 29 0.918 1.884 -2.125 1.00 0.00 H new ATOM 407 N TYR A 30 -6.073 0.606 -2.838 1.00 0.00 N ATOM 408 CA TYR A 30 -6.408 0.461 -1.434 1.00 0.00 C ATOM 409 C TYR A 30 -5.441 -0.551 -0.832 1.00 0.00 C ATOM 410 O TYR A 30 -4.983 -1.460 -1.533 1.00 0.00 O ATOM 411 CB TYR A 30 -7.864 -0.003 -1.294 1.00 0.00 C ATOM 412 CG TYR A 30 -8.879 0.845 -2.040 1.00 0.00 C ATOM 413 CD1 TYR A 30 -9.438 1.976 -1.424 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.265 0.504 -3.349 1.00 0.00 C ATOM 415 CE1 TYR A 30 -10.402 2.751 -2.094 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.237 1.261 -4.024 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.822 2.378 -3.391 1.00 0.00 C ATOM 418 OH TYR A 30 -11.752 3.118 -4.049 1.00 0.00 O ATOM 0 H TYR A 30 -6.162 -0.270 -3.353 1.00 0.00 H new ATOM 0 HA TYR A 30 -6.317 1.410 -0.906 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.939 -1.030 -1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -8.127 -0.012 -0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -9.125 2.253 -0.428 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.811 -0.345 -3.838 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.819 3.627 -1.620 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.536 0.989 -5.025 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.924 2.721 -4.928 1.00 0.00 H new ATOM 428 N VAL A 31 -5.175 -0.449 0.467 1.00 0.00 N ATOM 429 CA VAL A 31 -4.256 -1.339 1.166 1.00 0.00 C ATOM 430 C VAL A 31 -4.951 -1.982 2.371 1.00 0.00 C ATOM 431 O VAL A 31 -5.647 -1.303 3.128 1.00 0.00 O ATOM 432 CB VAL A 31 -2.976 -0.536 1.526 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.959 -1.446 2.170 1.00 0.00 C ATOM 434 CG2 VAL A 31 -2.278 0.068 0.298 1.00 0.00 C ATOM 0 H VAL A 31 -5.595 0.260 1.068 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.950 -2.172 0.532 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.310 0.262 2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.065 -0.874 2.419 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.379 -1.876 3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.697 -2.246 1.478 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.391 0.616 0.616 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.985 -0.731 -0.384 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.961 0.748 -0.211 1.00 0.00 H new ATOM 444 N ASP A 32 -4.765 -3.295 2.554 1.00 0.00 N ATOM 445 CA ASP A 32 -5.325 -4.083 3.655 1.00 0.00 C ATOM 446 C ASP A 32 -4.232 -4.303 4.683 1.00 0.00 C ATOM 447 O ASP A 32 -3.298 -5.071 4.434 1.00 0.00 O ATOM 448 CB ASP A 32 -5.787 -5.481 3.203 1.00 0.00 C ATOM 449 CG ASP A 32 -6.327 -6.319 4.367 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.917 -5.746 5.315 1.00 0.00 O ATOM 451 OD2 ASP A 32 -6.163 -7.559 4.344 1.00 0.00 O ATOM 0 H ASP A 32 -4.200 -3.856 1.916 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.181 -3.534 4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.561 -5.377 2.443 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.952 -6.005 2.738 1.00 0.00 H new ATOM 456 N HIS A 33 -4.285 -3.620 5.818 1.00 0.00 N ATOM 457 CA HIS A 33 -3.271 -3.780 6.853 1.00 0.00 C ATOM 458 C HIS A 33 -3.408 -5.136 7.561 1.00 0.00 C ATOM 459 O HIS A 33 -2.458 -5.552 8.231 1.00 0.00 O ATOM 460 CB HIS A 33 -3.348 -2.611 7.854 1.00 0.00 C ATOM 461 CG HIS A 33 -2.219 -1.618 7.745 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.874 -1.884 8.015 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.332 -0.326 7.326 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.224 -0.716 7.839 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.070 0.219 7.383 1.00 0.00 N ATOM 0 H HIS A 33 -5.019 -2.950 6.046 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.288 -3.763 6.381 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.292 -2.086 7.708 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.362 -3.016 8.866 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.236 0.173 7.011 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.826 -0.557 8.037 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.820 1.173 7.122 1.00 0.00 H new ATOM 473 N THR A 34 -4.521 -5.865 7.398 1.00 0.00 N ATOM 474 CA THR A 34 -4.743 -7.148 8.051 1.00 0.00 C ATOM 475 C THR A 34 -3.937 -8.273 7.416 1.00 0.00 C ATOM 476 O THR A 34 -3.360 -9.083 8.144 1.00 0.00 O ATOM 477 CB THR A 34 -6.251 -7.450 8.075 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.924 -6.340 8.642 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.570 -8.665 8.947 1.00 0.00 C ATOM 0 H THR A 34 -5.295 -5.572 6.802 1.00 0.00 H new ATOM 0 HA THR A 34 -4.382 -7.082 9.077 1.00 0.00 H new ATOM 0 HB THR A 34 -6.569 -7.649 7.052 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.888 -6.517 8.662 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.645 -8.847 8.939 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.051 -9.540 8.556 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.242 -8.476 9.969 1.00 0.00 H new ATOM 487 N ASN A 35 -3.807 -8.298 6.090 1.00 0.00 N ATOM 488 CA ASN A 35 -3.073 -9.358 5.389 1.00 0.00 C ATOM 489 C ASN A 35 -1.964 -8.823 4.501 1.00 0.00 C ATOM 490 O ASN A 35 -1.334 -9.593 3.775 1.00 0.00 O ATOM 491 CB ASN A 35 -4.070 -10.218 4.610 1.00 0.00 C ATOM 492 CG ASN A 35 -4.899 -11.037 5.580 1.00 0.00 C ATOM 493 OD1 ASN A 35 -4.405 -11.987 6.187 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.131 -10.627 5.811 1.00 0.00 N ATOM 0 H ASN A 35 -4.204 -7.590 5.472 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.566 -9.975 6.131 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.719 -9.584 4.006 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.539 -10.877 3.923 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.704 -11.101 6.510 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.511 -9.836 5.291 1.00 0.00 H new ATOM 501 N LYS A 36 -1.678 -7.521 4.584 1.00 0.00 N ATOM 502 CA LYS A 36 -0.660 -6.832 3.811 1.00 0.00 C ATOM 503 C LYS A 36 -0.893 -7.091 2.313 1.00 0.00 C ATOM 504 O LYS A 36 0.006 -7.577 1.623 1.00 0.00 O ATOM 505 CB LYS A 36 0.766 -7.103 4.329 1.00 0.00 C ATOM 506 CG LYS A 36 1.024 -6.587 5.762 1.00 0.00 C ATOM 507 CD LYS A 36 1.234 -5.074 5.898 1.00 0.00 C ATOM 508 CE LYS A 36 1.503 -4.695 7.357 1.00 0.00 C ATOM 509 NZ LYS A 36 0.276 -4.524 8.162 1.00 0.00 N ATOM 0 H LYS A 36 -2.175 -6.898 5.221 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.756 -5.755 3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.953 -8.176 4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.482 -6.637 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.181 -6.876 6.389 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.904 -7.094 6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.072 -4.760 5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.352 -4.545 5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.123 -5.466 7.815 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.076 -3.768 7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.517 -4.556 9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.161 -3.607 7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.393 -5.289 7.942 1.00 0.00 H new ATOM 523 N ARG A 37 -2.104 -6.821 1.798 1.00 0.00 N ATOM 524 CA ARG A 37 -2.505 -7.013 0.395 1.00 0.00 C ATOM 525 C ARG A 37 -2.987 -5.690 -0.222 1.00 0.00 C ATOM 526 O ARG A 37 -3.725 -4.956 0.436 1.00 0.00 O ATOM 527 CB ARG A 37 -3.597 -8.087 0.292 1.00 0.00 C ATOM 528 CG ARG A 37 -3.148 -9.439 0.884 1.00 0.00 C ATOM 529 CD ARG A 37 -3.833 -10.630 0.211 1.00 0.00 C ATOM 530 NE ARG A 37 -3.375 -10.738 -1.176 1.00 0.00 N ATOM 531 CZ ARG A 37 -3.838 -11.511 -2.154 1.00 0.00 C ATOM 532 NH1 ARG A 37 -4.763 -12.436 -1.924 1.00 0.00 N ATOM 533 NH2 ARG A 37 -3.356 -11.317 -3.370 1.00 0.00 N ATOM 0 H ARG A 37 -2.861 -6.448 2.371 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.634 -7.350 -0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.491 -7.744 0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.871 -8.224 -0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.068 -9.538 0.778 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.366 -9.455 1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.605 -11.548 0.753 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.915 -10.504 0.239 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.591 -10.136 -1.427 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.133 -12.564 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.104 -13.018 -2.689 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.654 -10.595 -3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.686 -11.890 -4.147 1.00 0.00 H new ATOM 547 N ALA A 38 -2.544 -5.374 -1.444 1.00 0.00 N ATOM 548 CA ALA A 38 -2.888 -4.157 -2.180 1.00 0.00 C ATOM 549 C ALA A 38 -4.017 -4.508 -3.155 1.00 0.00 C ATOM 550 O ALA A 38 -3.934 -5.545 -3.817 1.00 0.00 O ATOM 551 CB ALA A 38 -1.649 -3.623 -2.929 1.00 0.00 C ATOM 0 H ALA A 38 -1.913 -5.983 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.219 -3.372 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.915 -2.717 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.860 -3.396 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.295 -4.378 -3.631 1.00 0.00 H new ATOM 557 N GLN A 39 -5.068 -3.692 -3.277 1.00 0.00 N ATOM 558 CA GLN A 39 -6.185 -3.970 -4.191 1.00 0.00 C ATOM 559 C GLN A 39 -6.684 -2.728 -4.928 1.00 0.00 C ATOM 560 O GLN A 39 -6.608 -1.619 -4.410 1.00 0.00 O ATOM 561 CB GLN A 39 -7.313 -4.742 -3.493 1.00 0.00 C ATOM 562 CG GLN A 39 -7.975 -4.027 -2.311 1.00 0.00 C ATOM 563 CD GLN A 39 -9.051 -4.923 -1.709 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.756 -6.013 -1.219 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.307 -4.515 -1.731 1.00 0.00 N ATOM 0 H GLN A 39 -5.171 -2.825 -2.750 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.790 -4.623 -4.969 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.081 -4.972 -4.231 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.914 -5.693 -3.141 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.228 -3.782 -1.556 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.414 -3.086 -2.642 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.542 -3.610 -2.139 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -11.042 -5.105 -1.340 1.00 0.00 H new ATOM 574 N TYR A 40 -7.271 -2.916 -6.111 1.00 0.00 N ATOM 575 CA TYR A 40 -7.796 -1.850 -6.963 1.00 0.00 C ATOM 576 C TYR A 40 -9.310 -1.633 -6.794 1.00 0.00 C ATOM 577 O TYR A 40 -9.948 -1.056 -7.676 1.00 0.00 O ATOM 578 CB TYR A 40 -7.452 -2.148 -8.429 1.00 0.00 C ATOM 579 CG TYR A 40 -5.982 -2.332 -8.772 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.119 -1.222 -8.878 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.498 -3.616 -9.082 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.816 -1.385 -9.394 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.181 -3.795 -9.528 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.354 -2.675 -9.750 1.00 0.00 C ATOM 585 OH TYR A 40 -2.123 -2.883 -10.292 1.00 0.00 O ATOM 0 H TYR A 40 -7.398 -3.844 -6.515 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.320 -0.920 -6.651 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.984 -3.052 -8.724 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.843 -1.334 -9.040 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.456 -0.245 -8.564 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.147 -4.472 -8.975 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.172 -0.527 -9.517 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.800 -4.791 -9.701 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.501 -2.200 -9.963 1.00 0.00 H new ATOM 595 N ARG A 41 -9.946 -2.143 -5.736 1.00 0.00 N ATOM 596 CA ARG A 41 -11.385 -1.963 -5.495 1.00 0.00 C ATOM 597 C ARG A 41 -11.632 -1.735 -4.017 1.00 0.00 C ATOM 598 O ARG A 41 -10.797 -2.125 -3.195 1.00 0.00 O ATOM 599 CB ARG A 41 -12.231 -3.141 -6.000 1.00 0.00 C ATOM 600 CG ARG A 41 -11.779 -4.524 -5.510 1.00 0.00 C ATOM 601 CD ARG A 41 -11.001 -5.212 -6.627 1.00 0.00 C ATOM 602 NE ARG A 41 -10.422 -6.484 -6.192 1.00 0.00 N ATOM 603 CZ ARG A 41 -9.613 -7.219 -6.956 1.00 0.00 C ATOM 604 NH1 ARG A 41 -9.465 -6.917 -8.241 1.00 0.00 N ATOM 605 NH2 ARG A 41 -8.954 -8.243 -6.441 1.00 0.00 N ATOM 0 H ARG A 41 -9.477 -2.695 -5.018 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.698 -1.089 -6.066 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.265 -2.984 -5.693 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.218 -3.137 -7.090 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.155 -4.424 -4.622 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.643 -5.125 -5.227 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.663 -5.387 -7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.206 -4.552 -6.974 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.649 -6.825 -5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.969 -6.125 -8.640 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.847 -7.477 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.063 -8.475 -5.454 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.337 -8.801 -7.031 1.00 0.00 H new ATOM 619 N HIS A 42 -12.771 -1.131 -3.700 1.00 0.00 N ATOM 620 CA HIS A 42 -13.160 -0.820 -2.338 1.00 0.00 C ATOM 621 C HIS A 42 -13.216 -2.091 -1.487 1.00 0.00 C ATOM 622 O HIS A 42 -13.645 -3.138 -1.990 1.00 0.00 O ATOM 623 CB HIS A 42 -14.534 -0.139 -2.357 1.00 0.00 C ATOM 624 CG HIS A 42 -14.754 0.788 -1.199 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.459 0.489 -0.030 1.00 0.00 N ATOM 626 CD2 HIS A 42 -14.229 2.043 -1.114 1.00 0.00 C ATOM 627 CE1 HIS A 42 -15.361 1.597 0.725 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.631 2.534 0.102 1.00 0.00 N ATOM 0 H HIS A 42 -13.458 -0.841 -4.396 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.421 -0.151 -1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.641 0.420 -3.286 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.311 -0.904 -2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.622 2.547 -1.852 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.809 1.716 1.700 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -14.411 3.459 0.471 1.00 0.00 H new ATOM 636 N PRO A 43 -12.793 -2.044 -0.215 1.00 0.00 N ATOM 637 CA PRO A 43 -12.838 -3.193 0.670 1.00 0.00 C ATOM 638 C PRO A 43 -14.292 -3.478 1.056 1.00 0.00 C ATOM 639 O PRO A 43 -14.792 -2.914 2.026 1.00 0.00 O ATOM 640 CB PRO A 43 -11.973 -2.802 1.861 1.00 0.00 C ATOM 641 CG PRO A 43 -12.082 -1.287 1.937 1.00 0.00 C ATOM 642 CD PRO A 43 -12.245 -0.884 0.477 1.00 0.00 C ATOM 0 HA PRO A 43 -12.464 -4.112 0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.328 -3.271 2.779 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.939 -3.118 1.720 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.934 -0.973 2.540 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.194 -0.840 2.383 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.911 -0.026 0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.287 -0.592 0.046 1.00 0.00 H new ATOM 871 N LEU B 14 13.388 4.809 -4.161 1.00 0.00 N ATOM 872 CA LEU B 14 12.932 3.452 -4.421 1.00 0.00 C ATOM 873 C LEU B 14 13.122 3.059 -5.880 1.00 0.00 C ATOM 874 O LEU B 14 13.238 3.941 -6.741 1.00 0.00 O ATOM 875 CB LEU B 14 11.418 3.408 -4.140 1.00 0.00 C ATOM 876 CG LEU B 14 11.052 3.526 -2.661 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.538 3.633 -2.552 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.488 2.300 -1.858 1.00 0.00 C ATOM 0 HA LEU B 14 13.506 2.771 -3.792 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.934 4.217 -4.688 1.00 0.00 H new ATOM 0 HB3 LEU B 14 11.015 2.473 -4.529 1.00 0.00 H new ATOM 0 HG LEU B 14 11.561 4.402 -2.259 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.254 3.718 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.196 4.515 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU B 14 9.078 2.743 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.206 2.430 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU B 14 11.000 1.411 -2.257 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.569 2.183 -1.930 1.00 0.00 H new ATOM 890 N PRO B 15 13.124 1.751 -6.186 1.00 0.00 N ATOM 891 CA PRO B 15 13.244 1.283 -7.556 1.00 0.00 C ATOM 892 C PRO B 15 11.965 1.637 -8.328 1.00 0.00 C ATOM 893 O PRO B 15 10.930 1.918 -7.716 1.00 0.00 O ATOM 894 CB PRO B 15 13.410 -0.232 -7.481 1.00 0.00 C ATOM 895 CG PRO B 15 12.860 -0.611 -6.116 1.00 0.00 C ATOM 896 CD PRO B 15 13.014 0.631 -5.259 1.00 0.00 C ATOM 0 HA PRO B 15 14.089 1.744 -8.068 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.863 -0.731 -8.281 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.456 -0.522 -7.581 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.815 -0.914 -6.184 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.409 -1.452 -5.691 1.00 0.00 H new ATOM 0 HD2 PRO B 15 12.157 0.756 -4.597 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.899 0.561 -4.626 1.00 0.00 H new ATOM 904 N PRO B 16 11.992 1.605 -9.670 1.00 0.00 N ATOM 905 CA PRO B 16 10.812 1.900 -10.451 1.00 0.00 C ATOM 906 C PRO B 16 9.823 0.780 -10.150 1.00 0.00 C ATOM 907 O PRO B 16 10.204 -0.396 -10.058 1.00 0.00 O ATOM 908 CB PRO B 16 11.253 1.946 -11.912 1.00 0.00 C ATOM 909 CG PRO B 16 12.538 1.121 -11.934 1.00 0.00 C ATOM 910 CD PRO B 16 13.113 1.290 -10.528 1.00 0.00 C ATOM 0 HA PRO B 16 10.334 2.852 -10.221 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.495 1.523 -12.572 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.429 2.969 -12.244 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.336 0.074 -12.159 1.00 0.00 H new ATOM 0 HG3 PRO B 16 13.231 1.482 -12.694 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.611 0.378 -10.199 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.857 2.086 -10.505 1.00 0.00 H new ATOM 918 N GLY B 17 8.563 1.150 -9.971 1.00 0.00 N ATOM 919 CA GLY B 17 7.513 0.206 -9.663 1.00 0.00 C ATOM 920 C GLY B 17 7.309 0.024 -8.163 1.00 0.00 C ATOM 921 O GLY B 17 6.418 -0.747 -7.806 1.00 0.00 O ATOM 0 H GLY B 17 8.245 2.117 -10.037 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.581 0.545 -10.114 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.752 -0.758 -10.113 1.00 0.00 H new ATOM 925 N TRP B 18 8.059 0.691 -7.275 1.00 0.00 N ATOM 926 CA TRP B 18 7.870 0.597 -5.823 1.00 0.00 C ATOM 927 C TRP B 18 7.411 1.953 -5.290 1.00 0.00 C ATOM 928 O TRP B 18 7.927 2.984 -5.714 1.00 0.00 O ATOM 929 CB TRP B 18 9.163 0.184 -5.117 1.00 0.00 C ATOM 930 CG TRP B 18 9.293 -1.283 -4.896 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.734 -2.179 -5.801 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.981 -2.033 -3.686 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.704 -3.439 -5.240 1.00 0.00 N ATOM 934 CE2 TRP B 18 9.238 -3.411 -3.939 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.515 -1.684 -2.399 1.00 0.00 C ATOM 936 CZ2 TRP B 18 9.027 -4.395 -2.962 1.00 0.00 C ATOM 937 CZ3 TRP B 18 8.311 -2.658 -1.402 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.574 -4.012 -1.687 1.00 0.00 C ATOM 0 H TRP B 18 8.819 1.315 -7.547 1.00 0.00 H new ATOM 0 HA TRP B 18 7.117 -0.165 -5.623 1.00 0.00 H new ATOM 0 HB2 TRP B 18 10.012 0.528 -5.707 1.00 0.00 H new ATOM 0 HB3 TRP B 18 9.217 0.692 -4.154 1.00 0.00 H new ATOM 0 HD1 TRP B 18 10.059 -1.948 -6.805 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.991 -4.288 -5.726 1.00 0.00 H new ATOM 0 HE3 TRP B 18 8.311 -0.648 -2.174 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.210 -5.435 -3.186 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.955 -2.368 -0.424 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.427 -4.760 -0.922 1.00 0.00 H new ATOM 949 N GLU B 19 6.500 1.946 -4.312 1.00 0.00 N ATOM 950 CA GLU B 19 5.963 3.159 -3.696 1.00 0.00 C ATOM 951 C GLU B 19 6.146 3.116 -2.171 1.00 0.00 C ATOM 952 O GLU B 19 6.297 2.039 -1.584 1.00 0.00 O ATOM 953 CB GLU B 19 4.481 3.302 -4.111 1.00 0.00 C ATOM 954 CG GLU B 19 3.794 4.606 -3.687 1.00 0.00 C ATOM 955 CD GLU B 19 4.575 5.821 -4.188 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.541 6.217 -3.503 1.00 0.00 O ATOM 957 OE2 GLU B 19 4.249 6.353 -5.275 1.00 0.00 O ATOM 0 H GLU B 19 6.112 1.087 -3.923 1.00 0.00 H new ATOM 0 HA GLU B 19 6.506 4.038 -4.044 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.417 3.215 -5.196 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.923 2.466 -3.691 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.779 4.632 -4.083 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.713 4.643 -2.601 1.00 0.00 H new ATOM 964 N ARG B 20 6.140 4.288 -1.528 1.00 0.00 N ATOM 965 CA ARG B 20 6.273 4.514 -0.090 1.00 0.00 C ATOM 966 C ARG B 20 5.112 5.394 0.327 1.00 0.00 C ATOM 967 O ARG B 20 4.937 6.481 -0.221 1.00 0.00 O ATOM 968 CB ARG B 20 7.590 5.226 0.240 1.00 0.00 C ATOM 969 CG ARG B 20 7.749 5.673 1.706 1.00 0.00 C ATOM 970 CD ARG B 20 8.838 6.743 1.799 1.00 0.00 C ATOM 971 NE ARG B 20 8.417 7.965 1.093 1.00 0.00 N ATOM 972 CZ ARG B 20 9.044 9.139 1.037 1.00 0.00 C ATOM 973 NH1 ARG B 20 10.088 9.411 1.810 1.00 0.00 N ATOM 974 NH2 ARG B 20 8.609 10.029 0.158 1.00 0.00 N ATOM 0 H ARG B 20 6.034 5.165 -2.038 1.00 0.00 H new ATOM 0 HA ARG B 20 6.271 3.561 0.438 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.416 4.561 -0.011 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.680 6.103 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.805 6.067 2.081 1.00 0.00 H new ATOM 0 HG3 ARG B 20 8.009 4.819 2.331 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.044 6.972 2.845 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.765 6.366 1.367 1.00 0.00 H new ATOM 0 HE ARG B 20 7.535 7.905 0.583 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.430 8.712 2.469 1.00 0.00 H new ATOM 0 HH12 ARG B 20 10.548 10.319 1.745 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.819 9.804 -0.447 1.00 0.00 H new ATOM 0 HH22 ARG B 20 9.064 10.939 0.086 1.00 0.00 H new ATOM 988 N VAL B 21 4.350 4.937 1.303 1.00 0.00 N ATOM 989 CA VAL B 21 3.210 5.636 1.848 1.00 0.00 C ATOM 990 C VAL B 21 3.620 6.190 3.216 1.00 0.00 C ATOM 991 O VAL B 21 4.215 5.468 4.022 1.00 0.00 O ATOM 992 CB VAL B 21 2.038 4.648 1.954 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.823 5.348 2.570 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.662 4.046 0.590 1.00 0.00 C ATOM 0 H VAL B 21 4.517 4.036 1.751 1.00 0.00 H new ATOM 0 HA VAL B 21 2.891 6.464 1.215 1.00 0.00 H new ATOM 0 HB VAL B 21 2.357 3.827 2.596 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.005 4.643 2.643 1.00 0.00 H new ATOM 0 HG12 VAL B 21 1.078 5.712 3.565 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.530 6.188 1.941 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.829 3.354 0.715 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.371 4.845 -0.092 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.519 3.512 0.179 1.00 0.00 H new ATOM 1004 N GLU B 22 3.304 7.459 3.469 1.00 0.00 N ATOM 1005 CA GLU B 22 3.567 8.185 4.705 1.00 0.00 C ATOM 1006 C GLU B 22 2.175 8.468 5.279 1.00 0.00 C ATOM 1007 O GLU B 22 1.360 9.088 4.589 1.00 0.00 O ATOM 1008 CB GLU B 22 4.314 9.500 4.411 1.00 0.00 C ATOM 1009 CG GLU B 22 5.718 9.328 3.798 1.00 0.00 C ATOM 1010 CD GLU B 22 6.403 10.669 3.486 1.00 0.00 C ATOM 1011 OE1 GLU B 22 5.704 11.703 3.345 1.00 0.00 O ATOM 1012 OE2 GLU B 22 7.651 10.697 3.371 1.00 0.00 O ATOM 0 H GLU B 22 2.831 8.039 2.776 1.00 0.00 H new ATOM 0 HA GLU B 22 4.195 7.623 5.396 1.00 0.00 H new ATOM 0 HB2 GLU B 22 3.709 10.100 3.732 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.406 10.064 5.339 1.00 0.00 H new ATOM 0 HG2 GLU B 22 6.342 8.758 4.486 1.00 0.00 H new ATOM 0 HG3 GLU B 22 5.640 8.744 2.881 1.00 0.00 H new ATOM 1019 N SER B 23 1.860 7.968 6.475 1.00 0.00 N ATOM 1020 CA SER B 23 0.566 8.150 7.134 1.00 0.00 C ATOM 1021 C SER B 23 0.779 8.426 8.623 1.00 0.00 C ATOM 1022 O SER B 23 1.816 8.064 9.177 1.00 0.00 O ATOM 1023 CB SER B 23 -0.280 6.886 6.951 1.00 0.00 C ATOM 1024 OG SER B 23 -0.667 6.679 5.603 1.00 0.00 O ATOM 0 H SER B 23 2.514 7.412 7.026 1.00 0.00 H new ATOM 0 HA SER B 23 0.046 8.998 6.688 1.00 0.00 H new ATOM 0 HB2 SER B 23 0.285 6.022 7.300 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.171 6.957 7.574 1.00 0.00 H new ATOM 0 HG SER B 23 -1.611 6.417 5.570 1.00 0.00 H new ATOM 1030 N SER B 24 -0.182 9.034 9.312 1.00 0.00 N ATOM 1031 CA SER B 24 -0.033 9.323 10.731 1.00 0.00 C ATOM 1032 C SER B 24 -0.434 8.108 11.569 1.00 0.00 C ATOM 1033 O SER B 24 0.252 7.777 12.531 1.00 0.00 O ATOM 1034 CB SER B 24 -0.896 10.530 11.113 1.00 0.00 C ATOM 1035 OG SER B 24 -0.743 11.630 10.223 1.00 0.00 O ATOM 0 H SER B 24 -1.070 9.335 8.910 1.00 0.00 H new ATOM 0 HA SER B 24 1.013 9.554 10.931 1.00 0.00 H new ATOM 0 HB2 SER B 24 -1.943 10.229 11.132 1.00 0.00 H new ATOM 0 HB3 SER B 24 -0.638 10.849 12.123 1.00 0.00 H new ATOM 0 HG SER B 24 -1.317 12.369 10.514 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.494 7.394 11.180 1.00 0.00 N ATOM 1042 CA GLU B 25 -1.983 6.237 11.931 1.00 0.00 C ATOM 1043 C GLU B 25 -1.151 4.965 11.765 1.00 0.00 C ATOM 1044 O GLU B 25 -1.283 4.045 12.572 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.451 5.992 11.541 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.283 5.227 12.588 1.00 0.00 C ATOM 1047 CD GLU B 25 -4.029 5.677 14.032 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -4.028 6.895 14.318 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -3.735 4.801 14.885 1.00 0.00 O ATOM 0 H GLU B 25 -2.034 7.601 10.340 1.00 0.00 H new ATOM 0 HA GLU B 25 -1.891 6.480 12.990 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.927 6.954 11.353 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.474 5.436 10.604 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.341 5.353 12.359 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.063 4.163 12.505 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.294 4.903 10.744 1.00 0.00 N ATOM 1057 CA PHE B 26 0.550 3.728 10.479 1.00 0.00 C ATOM 1058 C PHE B 26 2.045 4.047 10.398 1.00 0.00 C ATOM 1059 O PHE B 26 2.871 3.133 10.427 1.00 0.00 O ATOM 1060 CB PHE B 26 0.070 2.992 9.228 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.430 2.800 9.175 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.048 1.787 9.927 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.211 3.630 8.356 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.431 1.573 9.811 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.588 3.398 8.223 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.204 2.368 8.949 1.00 0.00 C ATOM 0 H PHE B 26 -0.163 5.663 10.076 1.00 0.00 H new ATOM 0 HA PHE B 26 0.439 3.071 11.342 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.388 3.547 8.346 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.554 2.017 9.182 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.460 1.173 10.594 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.750 4.450 7.826 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.903 0.792 10.388 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.176 4.015 7.559 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.264 2.188 8.846 1.00 0.00 H new ATOM 1076 N GLY B 27 2.398 5.328 10.303 1.00 0.00 N ATOM 1077 CA GLY B 27 3.748 5.833 10.237 1.00 0.00 C ATOM 1078 C GLY B 27 4.239 5.852 8.804 1.00 0.00 C ATOM 1079 O GLY B 27 4.010 6.804 8.060 1.00 0.00 O ATOM 0 H GLY B 27 1.703 6.074 10.269 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.787 6.839 10.654 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.405 5.211 10.844 1.00 0.00 H new ATOM 1083 N THR B 28 4.931 4.799 8.403 1.00 0.00 N ATOM 1084 CA THR B 28 5.480 4.702 7.055 1.00 0.00 C ATOM 1085 C THR B 28 5.594 3.244 6.630 1.00 0.00 C ATOM 1086 O THR B 28 6.017 2.389 7.417 1.00 0.00 O ATOM 1087 CB THR B 28 6.883 5.359 6.996 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.972 6.547 7.761 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.287 5.716 5.561 1.00 0.00 C ATOM 0 H THR B 28 5.129 3.992 8.995 1.00 0.00 H new ATOM 0 HA THR B 28 4.805 5.224 6.376 1.00 0.00 H new ATOM 0 HB THR B 28 7.554 4.607 7.411 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.877 6.916 7.688 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.276 6.174 5.565 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.308 4.811 4.953 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.564 6.417 5.143 1.00 0.00 H new ATOM 1097 N TYR B 29 5.194 2.937 5.398 1.00 0.00 N ATOM 1098 CA TYR B 29 5.299 1.594 4.852 1.00 0.00 C ATOM 1099 C TYR B 29 5.525 1.722 3.348 1.00 0.00 C ATOM 1100 O TYR B 29 5.352 2.792 2.771 1.00 0.00 O ATOM 1101 CB TYR B 29 4.096 0.725 5.239 1.00 0.00 C ATOM 1102 CG TYR B 29 2.779 1.145 4.631 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.001 2.138 5.255 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.342 0.546 3.435 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.786 2.546 4.683 1.00 0.00 C ATOM 1106 CE2 TYR B 29 1.124 0.943 2.863 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.341 1.940 3.481 1.00 0.00 C ATOM 1108 OH TYR B 29 -0.827 2.314 2.896 1.00 0.00 O ATOM 0 H TYR B 29 4.788 3.615 4.753 1.00 0.00 H new ATOM 0 HA TYR B 29 6.150 1.064 5.281 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.302 -0.304 4.945 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.996 0.733 6.324 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.340 2.587 6.177 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.942 -0.216 2.959 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.194 3.316 5.155 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.785 0.484 1.946 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.362 1.518 2.696 1.00 0.00 H new ATOM 1118 N TYR B 30 5.894 0.630 2.695 1.00 0.00 N ATOM 1119 CA TYR B 30 6.173 0.575 1.274 1.00 0.00 C ATOM 1120 C TYR B 30 5.270 -0.475 0.650 1.00 0.00 C ATOM 1121 O TYR B 30 4.841 -1.407 1.341 1.00 0.00 O ATOM 1122 CB TYR B 30 7.656 0.218 1.073 1.00 0.00 C ATOM 1123 CG TYR B 30 8.643 1.055 1.875 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.918 0.730 3.217 1.00 0.00 C ATOM 1125 CD2 TYR B 30 9.299 2.143 1.278 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.878 1.449 3.944 1.00 0.00 C ATOM 1127 CE2 TYR B 30 10.255 2.882 2.001 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.573 2.510 3.328 1.00 0.00 C ATOM 1129 OH TYR B 30 11.561 3.152 4.006 1.00 0.00 O ATOM 0 H TYR B 30 6.010 -0.271 3.159 1.00 0.00 H new ATOM 0 HA TYR B 30 5.981 1.536 0.797 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.798 -0.831 1.334 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.896 0.318 0.015 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.385 -0.081 3.691 1.00 0.00 H new ATOM 0 HD2 TYR B 30 9.069 2.415 0.258 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.084 1.191 4.972 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.744 3.730 1.544 1.00 0.00 H new ATOM 0 HH TYR B 30 11.941 3.857 3.441 1.00 0.00 H new ATOM 1139 N VAL B 31 4.986 -0.349 -0.644 1.00 0.00 N ATOM 1140 CA VAL B 31 4.146 -1.292 -1.372 1.00 0.00 C ATOM 1141 C VAL B 31 4.904 -1.798 -2.600 1.00 0.00 C ATOM 1142 O VAL B 31 5.594 -1.046 -3.297 1.00 0.00 O ATOM 1143 CB VAL B 31 2.754 -0.703 -1.697 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.860 -1.758 -2.368 1.00 0.00 C ATOM 1145 CG2 VAL B 31 2.021 -0.231 -0.439 1.00 0.00 C ATOM 0 H VAL B 31 5.336 0.417 -1.220 1.00 0.00 H new ATOM 0 HA VAL B 31 3.934 -2.153 -0.738 1.00 0.00 H new ATOM 0 HB VAL B 31 2.933 0.143 -2.361 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.885 -1.322 -2.588 1.00 0.00 H new ATOM 0 HG12 VAL B 31 2.325 -2.093 -3.295 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.734 -2.608 -1.697 1.00 0.00 H new ATOM 0 HG21 VAL B 31 1.048 0.175 -0.716 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.883 -1.073 0.239 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.609 0.542 0.056 1.00 0.00 H new ATOM 1155 N ASP B 32 4.757 -3.094 -2.846 1.00 0.00 N ATOM 1156 CA ASP B 32 5.318 -3.878 -3.932 1.00 0.00 C ATOM 1157 C ASP B 32 4.218 -4.054 -4.965 1.00 0.00 C ATOM 1158 O ASP B 32 3.314 -4.862 -4.752 1.00 0.00 O ATOM 1159 CB ASP B 32 5.718 -5.253 -3.373 1.00 0.00 C ATOM 1160 CG ASP B 32 6.225 -6.238 -4.425 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.346 -5.879 -5.616 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.482 -7.404 -4.053 1.00 0.00 O ATOM 0 H ASP B 32 4.188 -3.674 -2.230 1.00 0.00 H new ATOM 0 HA ASP B 32 6.190 -3.396 -4.374 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.493 -5.114 -2.619 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.857 -5.691 -2.868 1.00 0.00 H new ATOM 1167 N HIS B 33 4.250 -3.301 -6.063 1.00 0.00 N ATOM 1168 CA HIS B 33 3.218 -3.410 -7.102 1.00 0.00 C ATOM 1169 C HIS B 33 3.288 -4.738 -7.856 1.00 0.00 C ATOM 1170 O HIS B 33 2.290 -5.132 -8.459 1.00 0.00 O ATOM 1171 CB HIS B 33 3.278 -2.240 -8.102 1.00 0.00 C ATOM 1172 CG HIS B 33 2.052 -1.357 -8.119 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.828 -1.608 -8.754 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.008 -0.113 -7.573 1.00 0.00 C ATOM 1175 CE1 HIS B 33 0.100 -0.487 -8.584 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.778 0.416 -7.864 1.00 0.00 N ATOM 0 H HIS B 33 4.975 -2.610 -6.259 1.00 0.00 H new ATOM 0 HA HIS B 33 2.265 -3.368 -6.575 1.00 0.00 H new ATOM 0 HB2 HIS B 33 4.148 -1.626 -7.869 1.00 0.00 H new ATOM 0 HB3 HIS B 33 3.432 -2.643 -9.103 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.796 0.369 -7.014 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -0.895 -0.337 -8.975 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.439 1.336 -7.582 1.00 0.00 H new ATOM 1184 N THR B 34 4.420 -5.446 -7.832 1.00 0.00 N ATOM 1185 CA THR B 34 4.572 -6.714 -8.527 1.00 0.00 C ATOM 1186 C THR B 34 3.773 -7.815 -7.825 1.00 0.00 C ATOM 1187 O THR B 34 3.175 -8.654 -8.499 1.00 0.00 O ATOM 1188 CB THR B 34 6.073 -7.048 -8.613 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.728 -6.116 -9.461 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.385 -8.451 -9.135 1.00 0.00 C ATOM 0 H THR B 34 5.255 -5.150 -7.327 1.00 0.00 H new ATOM 0 HA THR B 34 4.172 -6.641 -9.538 1.00 0.00 H new ATOM 0 HB THR B 34 6.433 -6.996 -7.585 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.682 -6.333 -9.510 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.465 -8.598 -9.161 1.00 0.00 H new ATOM 0 HG22 THR B 34 5.934 -9.193 -8.476 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.979 -8.564 -10.140 1.00 0.00 H new ATOM 1198 N ASN B 35 3.711 -7.804 -6.489 1.00 0.00 N ATOM 1199 CA ASN B 35 2.997 -8.824 -5.715 1.00 0.00 C ATOM 1200 C ASN B 35 1.830 -8.281 -4.914 1.00 0.00 C ATOM 1201 O ASN B 35 1.129 -9.066 -4.278 1.00 0.00 O ATOM 1202 CB ASN B 35 3.969 -9.513 -4.754 1.00 0.00 C ATOM 1203 CG ASN B 35 5.024 -10.291 -5.503 1.00 0.00 C ATOM 1204 OD1 ASN B 35 4.720 -11.343 -6.064 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.240 -9.779 -5.539 1.00 0.00 N ATOM 0 H ASN B 35 4.155 -7.087 -5.914 1.00 0.00 H new ATOM 0 HA ASN B 35 2.588 -9.524 -6.444 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.447 -8.766 -4.120 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.418 -10.185 -4.096 1.00 0.00 H new ATOM 0 HD21 ASN B 35 6.981 -10.259 -6.050 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.439 -8.903 -5.056 1.00 0.00 H new ATOM 1212 N LYS B 36 1.586 -6.971 -4.959 1.00 0.00 N ATOM 1213 CA LYS B 36 0.523 -6.291 -4.225 1.00 0.00 C ATOM 1214 C LYS B 36 0.719 -6.563 -2.738 1.00 0.00 C ATOM 1215 O LYS B 36 -0.200 -7.060 -2.078 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.861 -6.716 -4.766 1.00 0.00 C ATOM 1217 CG LYS B 36 -1.078 -6.375 -6.241 1.00 0.00 C ATOM 1218 CD LYS B 36 -0.896 -4.914 -6.633 1.00 0.00 C ATOM 1219 CE LYS B 36 -1.284 -4.682 -8.086 1.00 0.00 C ATOM 1220 NZ LYS B 36 -0.388 -5.383 -9.024 1.00 0.00 N ATOM 0 H LYS B 36 2.143 -6.334 -5.528 1.00 0.00 H new ATOM 0 HA LYS B 36 0.568 -5.212 -4.369 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.980 -7.791 -4.630 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.637 -6.232 -4.173 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.390 -6.976 -6.835 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -2.088 -6.679 -6.517 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -1.505 -4.283 -5.986 1.00 0.00 H new ATOM 0 HD3 LYS B 36 0.142 -4.620 -6.480 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -2.308 -5.020 -8.244 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -1.264 -3.613 -8.299 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -0.661 -5.154 -10.001 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 0.593 -5.081 -8.859 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -0.464 -6.409 -8.875 1.00 0.00 H new ATOM 1234 N ARG B 37 1.916 -6.283 -2.208 1.00 0.00 N ATOM 1235 CA ARG B 37 2.233 -6.523 -0.798 1.00 0.00 C ATOM 1236 C ARG B 37 2.693 -5.237 -0.144 1.00 0.00 C ATOM 1237 O ARG B 37 3.328 -4.416 -0.797 1.00 0.00 O ATOM 1238 CB ARG B 37 3.292 -7.623 -0.653 1.00 0.00 C ATOM 1239 CG ARG B 37 2.794 -8.948 -1.243 1.00 0.00 C ATOM 1240 CD ARG B 37 3.815 -10.067 -1.083 1.00 0.00 C ATOM 1241 NE ARG B 37 3.915 -10.483 0.320 1.00 0.00 N ATOM 1242 CZ ARG B 37 3.972 -11.731 0.786 1.00 0.00 C ATOM 1243 NH1 ARG B 37 3.927 -12.778 -0.029 1.00 0.00 N ATOM 1244 NH2 ARG B 37 4.094 -11.910 2.093 1.00 0.00 N ATOM 0 H ARG B 37 2.688 -5.885 -2.743 1.00 0.00 H new ATOM 0 HA ARG B 37 1.331 -6.866 -0.292 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.209 -7.318 -1.157 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.538 -7.759 0.400 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.863 -9.235 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.569 -8.811 -2.301 1.00 0.00 H new ATOM 0 HD2 ARG B 37 3.528 -10.918 -1.700 1.00 0.00 H new ATOM 0 HD3 ARG B 37 4.789 -9.730 -1.438 1.00 0.00 H new ATOM 0 HE ARG B 37 3.944 -9.737 1.015 1.00 0.00 H new ATOM 0 HH11 ARG B 37 3.847 -12.637 -1.036 1.00 0.00 H new ATOM 0 HH12 ARG B 37 3.972 -13.723 0.352 1.00 0.00 H new ATOM 0 HH21 ARG B 37 4.142 -11.104 2.716 1.00 0.00 H new ATOM 0 HH22 ARG B 37 4.140 -12.854 2.476 1.00 0.00 H new ATOM 1258 N ALA B 38 2.389 -5.077 1.142 1.00 0.00 N ATOM 1259 CA ALA B 38 2.725 -3.919 1.954 1.00 0.00 C ATOM 1260 C ALA B 38 3.816 -4.386 2.926 1.00 0.00 C ATOM 1261 O ALA B 38 3.714 -5.494 3.468 1.00 0.00 O ATOM 1262 CB ALA B 38 1.468 -3.423 2.692 1.00 0.00 C ATOM 0 H ALA B 38 1.878 -5.787 1.667 1.00 0.00 H new ATOM 0 HA ALA B 38 3.087 -3.081 1.358 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.722 -2.555 3.300 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.705 -3.146 1.965 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.086 -4.217 3.334 1.00 0.00 H new ATOM 1268 N GLN B 39 4.871 -3.599 3.135 1.00 0.00 N ATOM 1269 CA GLN B 39 5.956 -3.941 4.053 1.00 0.00 C ATOM 1270 C GLN B 39 6.445 -2.696 4.784 1.00 0.00 C ATOM 1271 O GLN B 39 6.417 -1.606 4.228 1.00 0.00 O ATOM 1272 CB GLN B 39 7.099 -4.702 3.354 1.00 0.00 C ATOM 1273 CG GLN B 39 7.791 -3.962 2.198 1.00 0.00 C ATOM 1274 CD GLN B 39 9.002 -4.753 1.696 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.887 -5.915 1.310 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.186 -4.173 1.701 1.00 0.00 N ATOM 0 H GLN B 39 4.997 -2.701 2.669 1.00 0.00 H new ATOM 0 HA GLN B 39 5.559 -4.630 4.798 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.852 -4.953 4.101 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.703 -5.643 2.972 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.085 -3.812 1.381 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.109 -2.974 2.531 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.280 -3.209 2.021 1.00 0.00 H new ATOM 0 HE22 GLN B 39 11.008 -4.688 1.385 1.00 0.00 H new ATOM 1285 N TYR B 40 6.945 -2.846 6.006 1.00 0.00 N ATOM 1286 CA TYR B 40 7.426 -1.735 6.828 1.00 0.00 C ATOM 1287 C TYR B 40 8.909 -1.379 6.625 1.00 0.00 C ATOM 1288 O TYR B 40 9.421 -0.497 7.316 1.00 0.00 O ATOM 1289 CB TYR B 40 7.140 -2.075 8.295 1.00 0.00 C ATOM 1290 CG TYR B 40 5.669 -2.238 8.638 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.839 -1.102 8.706 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.138 -3.512 8.924 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.509 -1.223 9.154 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.797 -3.647 9.323 1.00 0.00 C ATOM 1295 CZ TYR B 40 2.989 -2.498 9.484 1.00 0.00 C ATOM 1296 OH TYR B 40 1.711 -2.646 9.935 1.00 0.00 O ATOM 0 H TYR B 40 7.030 -3.754 6.462 1.00 0.00 H new ATOM 0 HA TYR B 40 6.890 -0.839 6.513 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.662 -2.998 8.547 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.560 -1.290 8.924 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.223 -0.136 8.414 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.764 -4.388 8.836 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.887 -0.345 9.246 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.384 -4.628 9.506 1.00 0.00 H new ATOM 0 HH TYR B 40 1.276 -1.769 9.978 1.00 0.00 H new ATOM 1306 N ARG B 41 9.633 -2.057 5.729 1.00 0.00 N ATOM 1307 CA ARG B 41 11.057 -1.815 5.451 1.00 0.00 C ATOM 1308 C ARG B 41 11.255 -1.482 3.980 1.00 0.00 C ATOM 1309 O ARG B 41 10.406 -1.837 3.161 1.00 0.00 O ATOM 1310 CB ARG B 41 11.929 -3.023 5.855 1.00 0.00 C ATOM 1311 CG ARG B 41 11.406 -4.395 5.387 1.00 0.00 C ATOM 1312 CD ARG B 41 10.613 -5.074 6.510 1.00 0.00 C ATOM 1313 NE ARG B 41 9.945 -6.313 6.080 1.00 0.00 N ATOM 1314 CZ ARG B 41 9.364 -7.183 6.915 1.00 0.00 C ATOM 1315 NH1 ARG B 41 9.507 -7.056 8.233 1.00 0.00 N ATOM 1316 NH2 ARG B 41 8.643 -8.183 6.425 1.00 0.00 N ATOM 0 H ARG B 41 9.238 -2.808 5.162 1.00 0.00 H new ATOM 0 HA ARG B 41 11.376 -0.965 6.054 1.00 0.00 H new ATOM 0 HB2 ARG B 41 12.932 -2.878 5.453 1.00 0.00 H new ATOM 0 HB3 ARG B 41 12.020 -3.038 6.941 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.772 -4.270 4.509 1.00 0.00 H new ATOM 0 HG3 ARG B 41 12.242 -5.028 5.089 1.00 0.00 H new ATOM 0 HD2 ARG B 41 11.287 -5.300 7.337 1.00 0.00 H new ATOM 0 HD3 ARG B 41 9.865 -4.378 6.890 1.00 0.00 H new ATOM 0 HE ARG B 41 9.923 -6.522 5.082 1.00 0.00 H new ATOM 0 HH11 ARG B 41 10.063 -6.291 8.614 1.00 0.00 H new ATOM 0 HH12 ARG B 41 9.060 -7.724 8.861 1.00 0.00 H new ATOM 0 HH21 ARG B 41 8.533 -8.286 5.416 1.00 0.00 H new ATOM 0 HH22 ARG B 41 8.198 -8.849 7.057 1.00 0.00 H new ATOM 1330 N HIS B 42 12.343 -0.788 3.659 1.00 0.00 N ATOM 1331 CA HIS B 42 12.678 -0.400 2.291 1.00 0.00 C ATOM 1332 C HIS B 42 12.937 -1.688 1.482 1.00 0.00 C ATOM 1333 O HIS B 42 13.445 -2.657 2.056 1.00 0.00 O ATOM 1334 CB HIS B 42 13.899 0.529 2.374 1.00 0.00 C ATOM 1335 CG HIS B 42 14.377 1.170 1.096 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.231 0.562 0.180 1.00 0.00 N ATOM 1337 CD2 HIS B 42 14.158 2.466 0.714 1.00 0.00 C ATOM 1338 CE1 HIS B 42 15.497 1.496 -0.749 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.868 2.650 -0.456 1.00 0.00 N ATOM 0 H HIS B 42 13.026 -0.475 4.349 1.00 0.00 H new ATOM 0 HA HIS B 42 11.879 0.140 1.783 1.00 0.00 H new ATOM 0 HB2 HIS B 42 13.668 1.324 3.083 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.727 -0.042 2.794 1.00 0.00 H new ATOM 0 HD2 HIS B 42 13.551 3.198 1.226 1.00 0.00 H new ATOM 0 HE1 HIS B 42 16.128 1.342 -1.612 1.00 0.00 H new ATOM 0 HE2 HIS B 42 14.909 3.510 -1.003 1.00 0.00 H new ATOM 1347 N PRO B 43 12.605 -1.735 0.179 1.00 0.00 N ATOM 1348 CA PRO B 43 12.794 -2.913 -0.659 1.00 0.00 C ATOM 1349 C PRO B 43 14.233 -3.431 -0.728 1.00 0.00 C ATOM 1350 O PRO B 43 15.201 -2.671 -0.765 1.00 0.00 O ATOM 1351 CB PRO B 43 12.279 -2.531 -2.049 1.00 0.00 C ATOM 1352 CG PRO B 43 12.231 -1.014 -2.055 1.00 0.00 C ATOM 1353 CD PRO B 43 11.992 -0.667 -0.590 1.00 0.00 C ATOM 0 HA PRO B 43 12.245 -3.746 -0.221 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.940 -2.907 -2.830 1.00 0.00 H new ATOM 0 HB3 PRO B 43 11.293 -2.957 -2.234 1.00 0.00 H new ATOM 0 HG2 PRO B 43 13.162 -0.583 -2.424 1.00 0.00 H new ATOM 0 HG3 PRO B 43 11.431 -0.639 -2.693 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.434 0.297 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.926 -0.594 -0.375 1.00 0.00 H new