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: B 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: B 42 HIS : no HD1:sc= -1.65 K(o=-1.6,f=-2.1) USER MOD Set 2.1: A 40 TYR OH : rot 79:sc= 0.0116 USER MOD Set 2.2: B 33 HIS : no HD1:sc= 0.898 K(o=2.9,f=-6.2!) USER MOD Set 2.3: B 36 LYS NZ :NH3+ 140:sc= 2.03 (180deg=0.0583) USER MOD Set 3.1: A 33 HIS : no HD1:sc= 0.41 K(o=3.8,f=-8.8!) USER MOD Set 3.2: A 36 LYS NZ :NH3+ -144:sc= 2.91 (180deg=-0.529) USER MOD Set 3.3: B 40 TYR OH : rot 180:sc= 0.519 USER MOD Single : A 23 SER OG : rot -177:sc= 1.22 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 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 94:sc= 1.28 USER MOD Single : A 35 ASN : amide:sc= 0.24 X(o=0.24,f=-0.024) USER MOD Single : A 39 GLN : amide:sc= 0.631 K(o=0.63,f=-0.48) USER MOD Single : A 42 HIS : no HD1:sc= -0.575 X(o=-0.57,f=-0.92) USER MOD Single : B 23 SER OG : rot -172:sc= 0.078! USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 TYR OH : rot 180:sc= -0.0741 USER MOD Single : B 34 THR OG1 : rot 93:sc= 1.22 USER MOD Single : B 35 ASN : amide:sc= -0.56 X(o=-0.56,f=-0.11) USER MOD Single : B 39 GLN : amide:sc= -0.17 K(o=-0.17,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.241 4.619 4.102 1.00 0.00 N ATOM 161 CA LEU A 14 -12.726 3.269 4.296 1.00 0.00 C ATOM 162 C LEU A 14 -12.861 2.813 5.750 1.00 0.00 C ATOM 163 O LEU A 14 -12.873 3.651 6.655 1.00 0.00 O ATOM 164 CB LEU A 14 -11.235 3.233 3.933 1.00 0.00 C ATOM 165 CG LEU A 14 -10.965 3.209 2.428 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.479 3.448 2.188 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.333 1.865 1.794 1.00 0.00 C ATOM 0 HA LEU A 14 -13.308 2.605 3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.744 4.104 4.367 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.781 2.352 4.388 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.580 3.986 1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.276 3.433 1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.196 4.418 2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.901 2.665 2.678 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.123 1.897 0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.745 1.072 2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.394 1.667 1.950 1.00 0.00 H new ATOM 179 N PRO A 15 -12.906 1.494 5.995 1.00 0.00 N ATOM 180 CA PRO A 15 -12.998 0.978 7.349 1.00 0.00 C ATOM 181 C PRO A 15 -11.690 1.262 8.108 1.00 0.00 C ATOM 182 O PRO A 15 -10.640 1.436 7.479 1.00 0.00 O ATOM 183 CB PRO A 15 -13.242 -0.527 7.217 1.00 0.00 C ATOM 184 CG PRO A 15 -12.801 -0.880 5.799 1.00 0.00 C ATOM 185 CD PRO A 15 -12.905 0.423 5.014 1.00 0.00 C ATOM 0 HA PRO A 15 -13.803 1.452 7.910 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.670 -1.085 7.958 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.292 -0.771 7.375 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.782 -1.266 5.788 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.439 -1.652 5.368 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.068 0.529 4.324 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.816 0.444 4.415 1.00 0.00 H new ATOM 193 N PRO A 16 -11.731 1.279 9.449 1.00 0.00 N ATOM 194 CA PRO A 16 -10.567 1.521 10.279 1.00 0.00 C ATOM 195 C PRO A 16 -9.608 0.345 10.075 1.00 0.00 C ATOM 196 O PRO A 16 -9.949 -0.797 10.396 1.00 0.00 O ATOM 197 CB PRO A 16 -11.100 1.653 11.711 1.00 0.00 C ATOM 198 CG PRO A 16 -12.420 0.881 11.688 1.00 0.00 C ATOM 199 CD PRO A 16 -12.916 1.074 10.259 1.00 0.00 C ATOM 0 HA PRO A 16 -10.009 2.425 10.036 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.404 1.232 12.436 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.253 2.697 11.985 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.273 -0.173 11.924 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.129 1.275 12.416 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.475 0.202 9.919 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.588 1.930 10.191 1.00 0.00 H new ATOM 207 N GLY A 17 -8.426 0.626 9.532 1.00 0.00 N ATOM 208 CA GLY A 17 -7.377 -0.341 9.237 1.00 0.00 C ATOM 209 C GLY A 17 -7.016 -0.344 7.749 1.00 0.00 C ATOM 210 O GLY A 17 -6.026 -0.972 7.367 1.00 0.00 O ATOM 0 H GLY A 17 -8.164 1.578 9.275 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.490 -0.108 9.827 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.705 -1.337 9.534 1.00 0.00 H new ATOM 214 N TRP A 18 -7.792 0.341 6.902 1.00 0.00 N ATOM 215 CA TRP A 18 -7.534 0.435 5.472 1.00 0.00 C ATOM 216 C TRP A 18 -7.032 1.831 5.127 1.00 0.00 C ATOM 217 O TRP A 18 -7.219 2.794 5.871 1.00 0.00 O ATOM 218 CB TRP A 18 -8.799 0.102 4.682 1.00 0.00 C ATOM 219 CG TRP A 18 -8.974 -1.352 4.425 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.495 -2.237 5.296 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.605 -2.114 3.238 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.518 -3.484 4.714 1.00 0.00 N ATOM 223 CE2 TRP A 18 -8.969 -3.474 3.451 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.015 -1.789 1.998 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.759 -4.465 2.483 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -7.769 -2.774 1.024 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.132 -4.111 1.275 1.00 0.00 C ATOM 0 H TRP A 18 -8.625 0.849 7.199 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.764 -0.287 5.200 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.667 0.473 5.228 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.772 0.630 3.729 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.840 -2.005 6.293 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.897 -4.317 5.165 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.747 -0.763 1.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.073 -5.483 2.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.303 -2.506 0.087 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.927 -4.870 0.535 1.00 0.00 H new ATOM 238 N GLU A 19 -6.447 1.960 3.940 1.00 0.00 N ATOM 239 CA GLU A 19 -5.901 3.209 3.432 1.00 0.00 C ATOM 240 C GLU A 19 -6.054 3.260 1.914 1.00 0.00 C ATOM 241 O GLU A 19 -6.052 2.209 1.260 1.00 0.00 O ATOM 242 CB GLU A 19 -4.425 3.187 3.831 1.00 0.00 C ATOM 243 CG GLU A 19 -3.569 4.384 3.396 1.00 0.00 C ATOM 244 CD GLU A 19 -3.616 5.521 4.397 1.00 0.00 C ATOM 245 OE1 GLU A 19 -3.081 5.314 5.513 1.00 0.00 O ATOM 246 OE2 GLU A 19 -4.142 6.594 4.046 1.00 0.00 O ATOM 0 H GLU A 19 -6.338 1.180 3.292 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.412 4.085 3.833 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.368 3.107 4.917 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.976 2.282 3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.536 4.061 3.266 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.916 4.742 2.427 1.00 0.00 H new ATOM 253 N ARG A 20 -6.133 4.464 1.336 1.00 0.00 N ATOM 254 CA ARG A 20 -6.252 4.674 -0.100 1.00 0.00 C ATOM 255 C ARG A 20 -5.030 5.457 -0.545 1.00 0.00 C ATOM 256 O ARG A 20 -4.768 6.529 -0.003 1.00 0.00 O ATOM 257 CB ARG A 20 -7.526 5.478 -0.388 1.00 0.00 C ATOM 258 CG ARG A 20 -7.798 5.720 -1.879 1.00 0.00 C ATOM 259 CD ARG A 20 -9.107 6.507 -2.057 1.00 0.00 C ATOM 260 NE ARG A 20 -8.996 7.881 -1.534 1.00 0.00 N ATOM 261 CZ ARG A 20 -9.948 8.626 -0.962 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.157 8.141 -0.712 1.00 0.00 N ATOM 263 NH2 ARG A 20 -9.650 9.868 -0.620 1.00 0.00 N ATOM 0 H ARG A 20 -6.115 5.333 1.870 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.311 3.726 -0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.378 4.953 0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.455 6.441 0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.970 6.272 -2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.863 4.767 -2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.370 6.541 -3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.916 5.987 -1.544 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.078 8.318 -1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.380 7.176 -0.957 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.863 8.733 -0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.714 10.234 -0.794 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.356 10.460 -0.182 1.00 0.00 H new ATOM 277 N VAL A 21 -4.254 4.897 -1.462 1.00 0.00 N ATOM 278 CA VAL A 21 -3.080 5.570 -2.000 1.00 0.00 C ATOM 279 C VAL A 21 -3.616 6.400 -3.164 1.00 0.00 C ATOM 280 O VAL A 21 -4.491 5.936 -3.897 1.00 0.00 O ATOM 281 CB VAL A 21 -1.998 4.571 -2.460 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.742 5.320 -2.930 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.603 3.617 -1.328 1.00 0.00 C ATOM 0 H VAL A 21 -4.419 3.969 -1.852 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.584 6.185 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.419 3.994 -3.283 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.012 4.601 -3.251 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.999 5.973 -3.764 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.346 5.918 -2.109 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.839 2.926 -1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.210 4.191 -0.489 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.479 3.054 -1.004 1.00 0.00 H new ATOM 293 N GLU A 22 -3.104 7.615 -3.335 1.00 0.00 N ATOM 294 CA GLU A 22 -3.490 8.538 -4.388 1.00 0.00 C ATOM 295 C GLU A 22 -2.181 8.965 -5.055 1.00 0.00 C ATOM 296 O GLU A 22 -1.509 9.899 -4.605 1.00 0.00 O ATOM 297 CB GLU A 22 -4.340 9.678 -3.789 1.00 0.00 C ATOM 298 CG GLU A 22 -5.748 9.155 -3.435 1.00 0.00 C ATOM 299 CD GLU A 22 -6.643 10.165 -2.714 1.00 0.00 C ATOM 300 OE1 GLU A 22 -7.036 11.196 -3.308 1.00 0.00 O ATOM 301 OE2 GLU A 22 -7.054 9.904 -1.559 1.00 0.00 O ATOM 0 H GLU A 22 -2.384 7.994 -2.720 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.135 8.106 -5.153 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -3.855 10.074 -2.897 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.416 10.499 -4.502 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.245 8.840 -4.353 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.645 8.269 -2.808 1.00 0.00 H new ATOM 308 N SER A 23 -1.800 8.235 -6.107 1.00 0.00 N ATOM 309 CA SER A 23 -0.584 8.460 -6.879 1.00 0.00 C ATOM 310 C SER A 23 -0.912 8.559 -8.368 1.00 0.00 C ATOM 311 O SER A 23 -1.879 7.953 -8.833 1.00 0.00 O ATOM 312 CB SER A 23 0.379 7.298 -6.625 1.00 0.00 C ATOM 313 OG SER A 23 0.798 7.288 -5.277 1.00 0.00 O ATOM 0 H SER A 23 -2.349 7.448 -6.452 1.00 0.00 H new ATOM 0 HA SER A 23 -0.121 9.397 -6.571 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.109 6.354 -6.867 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.245 7.386 -7.281 1.00 0.00 H new ATOM 0 HG SER A 23 1.452 6.571 -5.143 1.00 0.00 H new ATOM 319 N SER A 24 -0.103 9.294 -9.129 1.00 0.00 N ATOM 320 CA SER A 24 -0.290 9.484 -10.567 1.00 0.00 C ATOM 321 C SER A 24 0.427 8.400 -11.365 1.00 0.00 C ATOM 322 O SER A 24 -0.019 8.020 -12.445 1.00 0.00 O ATOM 323 CB SER A 24 0.303 10.832 -10.987 1.00 0.00 C ATOM 324 OG SER A 24 -0.149 11.878 -10.141 1.00 0.00 O ATOM 0 H SER A 24 0.713 9.782 -8.759 1.00 0.00 H new ATOM 0 HA SER A 24 -1.360 9.441 -10.769 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.391 10.779 -10.955 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.025 11.049 -12.018 1.00 0.00 H new ATOM 0 HG SER A 24 0.246 12.727 -10.431 1.00 0.00 H new ATOM 330 N GLU A 25 1.524 7.876 -10.815 1.00 0.00 N ATOM 331 CA GLU A 25 2.331 6.856 -11.462 1.00 0.00 C ATOM 332 C GLU A 25 1.537 5.572 -11.699 1.00 0.00 C ATOM 333 O GLU A 25 1.651 4.955 -12.760 1.00 0.00 O ATOM 334 CB GLU A 25 3.536 6.554 -10.557 1.00 0.00 C ATOM 335 CG GLU A 25 4.629 5.742 -11.267 1.00 0.00 C ATOM 336 CD GLU A 25 5.347 6.569 -12.333 1.00 0.00 C ATOM 337 OE1 GLU A 25 5.818 7.675 -11.993 1.00 0.00 O ATOM 338 OE2 GLU A 25 5.440 6.120 -13.498 1.00 0.00 O ATOM 0 H GLU A 25 1.875 8.155 -9.899 1.00 0.00 H new ATOM 0 HA GLU A 25 2.653 7.226 -12.435 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.961 7.493 -10.202 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.196 6.005 -9.679 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.353 5.387 -10.533 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.185 4.860 -11.729 1.00 0.00 H new ATOM 345 N PHE A 26 0.686 5.212 -10.734 1.00 0.00 N ATOM 346 CA PHE A 26 -0.118 4.003 -10.772 1.00 0.00 C ATOM 347 C PHE A 26 -1.627 4.265 -10.790 1.00 0.00 C ATOM 348 O PHE A 26 -2.352 3.602 -11.535 1.00 0.00 O ATOM 349 CB PHE A 26 0.256 3.145 -9.554 1.00 0.00 C ATOM 350 CG PHE A 26 1.743 2.982 -9.294 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.503 2.163 -10.146 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.363 3.626 -8.204 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.873 1.967 -9.901 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.735 3.433 -7.962 1.00 0.00 C ATOM 355 CZ PHE A 26 4.487 2.594 -8.803 1.00 0.00 C ATOM 0 H PHE A 26 0.539 5.768 -9.892 1.00 0.00 H new ATOM 0 HA PHE A 26 0.100 3.488 -11.707 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.203 3.585 -8.668 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.182 2.155 -9.682 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.033 1.683 -10.992 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.785 4.267 -7.555 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.454 1.335 -10.556 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.211 3.930 -7.130 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.536 2.431 -8.605 1.00 0.00 H new ATOM 365 N GLY A 27 -2.121 5.231 -10.018 1.00 0.00 N ATOM 366 CA GLY A 27 -3.504 5.584 -9.893 1.00 0.00 C ATOM 367 C GLY A 27 -3.857 5.464 -8.415 1.00 0.00 C ATOM 368 O GLY A 27 -3.008 5.304 -7.533 1.00 0.00 O ATOM 0 H GLY A 27 -1.518 5.813 -9.436 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.678 6.599 -10.251 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.128 4.923 -10.494 1.00 0.00 H new ATOM 372 N THR A 28 -5.143 5.571 -8.169 1.00 0.00 N ATOM 373 CA THR A 28 -5.777 5.475 -6.868 1.00 0.00 C ATOM 374 C THR A 28 -6.011 3.992 -6.567 1.00 0.00 C ATOM 375 O THR A 28 -6.723 3.321 -7.322 1.00 0.00 O ATOM 376 CB THR A 28 -7.101 6.251 -6.876 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.898 7.564 -7.361 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.723 6.337 -5.481 1.00 0.00 C ATOM 0 H THR A 28 -5.818 5.738 -8.916 1.00 0.00 H new ATOM 0 HA THR A 28 -5.143 5.910 -6.095 1.00 0.00 H new ATOM 0 HB THR A 28 -7.783 5.706 -7.529 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.750 8.048 -7.363 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.658 6.894 -5.533 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.920 5.332 -5.108 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.035 6.846 -4.806 1.00 0.00 H new ATOM 386 N TYR A 29 -5.397 3.450 -5.517 1.00 0.00 N ATOM 387 CA TYR A 29 -5.552 2.048 -5.116 1.00 0.00 C ATOM 388 C TYR A 29 -5.724 1.954 -3.594 1.00 0.00 C ATOM 389 O TYR A 29 -5.717 2.981 -2.914 1.00 0.00 O ATOM 390 CB TYR A 29 -4.427 1.183 -5.704 1.00 0.00 C ATOM 391 CG TYR A 29 -3.035 1.462 -5.177 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.212 2.420 -5.803 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.556 0.743 -4.064 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.906 2.654 -5.337 1.00 0.00 C ATOM 395 CE2 TYR A 29 -1.254 0.972 -3.599 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.420 1.911 -4.237 1.00 0.00 C ATOM 397 OH TYR A 29 0.849 2.071 -3.783 1.00 0.00 O ATOM 0 H TYR A 29 -4.769 3.977 -4.911 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.466 1.630 -5.538 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.663 0.136 -5.515 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.419 1.317 -6.786 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.588 2.979 -6.647 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.189 0.019 -3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.281 3.394 -5.815 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.887 0.424 -2.744 1.00 0.00 H new ATOM 0 HH TYR A 29 1.001 1.476 -3.019 1.00 0.00 H new ATOM 407 N TYR A 30 -5.879 0.751 -3.030 1.00 0.00 N ATOM 408 CA TYR A 30 -6.091 0.559 -1.596 1.00 0.00 C ATOM 409 C TYR A 30 -5.160 -0.513 -1.036 1.00 0.00 C ATOM 410 O TYR A 30 -4.731 -1.402 -1.781 1.00 0.00 O ATOM 411 CB TYR A 30 -7.561 0.143 -1.370 1.00 0.00 C ATOM 412 CG TYR A 30 -8.593 0.896 -2.196 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.866 0.491 -3.515 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.251 2.020 -1.669 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.741 1.232 -4.322 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.174 2.743 -2.448 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.406 2.360 -3.791 1.00 0.00 C ATOM 418 OH TYR A 30 -11.250 3.063 -4.595 1.00 0.00 O ATOM 0 H TYR A 30 -5.860 -0.120 -3.561 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.872 1.492 -1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.656 -0.921 -1.586 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.799 0.277 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.398 -0.399 -3.910 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.046 2.333 -0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.907 0.941 -5.349 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.702 3.584 -2.024 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.635 3.811 -4.091 1.00 0.00 H new ATOM 428 N VAL A 31 -4.881 -0.467 0.269 1.00 0.00 N ATOM 429 CA VAL A 31 -4.023 -1.423 0.970 1.00 0.00 C ATOM 430 C VAL A 31 -4.649 -1.758 2.324 1.00 0.00 C ATOM 431 O VAL A 31 -5.240 -0.901 2.984 1.00 0.00 O ATOM 432 CB VAL A 31 -2.581 -0.891 1.140 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.655 -1.918 1.819 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.941 -0.528 -0.209 1.00 0.00 C ATOM 0 H VAL A 31 -5.256 0.256 0.883 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.949 -2.329 0.369 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.678 -0.004 1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.654 -1.497 1.916 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.044 -2.160 2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.611 -2.824 1.214 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.929 -0.159 -0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.905 -1.413 -0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.534 0.245 -0.697 1.00 0.00 H new ATOM 444 N ASP A 32 -4.495 -3.024 2.708 1.00 0.00 N ATOM 445 CA ASP A 32 -4.966 -3.637 3.941 1.00 0.00 C ATOM 446 C ASP A 32 -3.804 -3.873 4.880 1.00 0.00 C ATOM 447 O ASP A 32 -2.868 -4.602 4.536 1.00 0.00 O ATOM 448 CB ASP A 32 -5.544 -5.018 3.628 1.00 0.00 C ATOM 449 CG ASP A 32 -5.986 -5.761 4.884 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.342 -5.117 5.896 1.00 0.00 O ATOM 451 OD2 ASP A 32 -5.846 -7.005 4.880 1.00 0.00 O ATOM 0 H ASP A 32 -4.001 -3.694 2.119 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.707 -2.975 4.389 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.395 -4.909 2.955 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.796 -5.611 3.102 1.00 0.00 H new ATOM 456 N HIS A 33 -3.830 -3.255 6.053 1.00 0.00 N ATOM 457 CA HIS A 33 -2.778 -3.447 7.035 1.00 0.00 C ATOM 458 C HIS A 33 -2.905 -4.818 7.713 1.00 0.00 C ATOM 459 O HIS A 33 -1.898 -5.344 8.195 1.00 0.00 O ATOM 460 CB HIS A 33 -2.846 -2.324 8.079 1.00 0.00 C ATOM 461 CG HIS A 33 -1.920 -1.179 7.755 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.602 -1.056 8.211 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.214 -0.127 6.942 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.138 0.097 7.695 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.084 0.654 6.921 1.00 0.00 N ATOM 0 H HIS A 33 -4.570 -2.617 6.345 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.813 -3.414 6.530 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.869 -1.953 8.143 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.591 -2.727 9.059 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.143 0.056 6.422 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.843 0.511 7.875 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.979 1.523 6.398 1.00 0.00 H new ATOM 473 N THR A 34 -4.091 -5.433 7.697 1.00 0.00 N ATOM 474 CA THR A 34 -4.381 -6.708 8.329 1.00 0.00 C ATOM 475 C THR A 34 -3.612 -7.861 7.699 1.00 0.00 C ATOM 476 O THR A 34 -3.055 -8.702 8.411 1.00 0.00 O ATOM 477 CB THR A 34 -5.897 -6.992 8.232 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.690 -5.839 8.419 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.339 -8.080 9.200 1.00 0.00 C ATOM 0 H THR A 34 -4.902 -5.035 7.223 1.00 0.00 H new ATOM 0 HA THR A 34 -4.066 -6.636 9.370 1.00 0.00 H new ATOM 0 HB THR A 34 -6.055 -7.342 7.212 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.898 -5.441 7.548 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.411 -8.246 9.096 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.806 -9.004 8.977 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.117 -7.771 10.221 1.00 0.00 H new ATOM 487 N ASN A 35 -3.519 -7.871 6.369 1.00 0.00 N ATOM 488 CA ASN A 35 -2.871 -8.912 5.577 1.00 0.00 C ATOM 489 C ASN A 35 -1.758 -8.399 4.673 1.00 0.00 C ATOM 490 O ASN A 35 -1.117 -9.210 4.003 1.00 0.00 O ATOM 491 CB ASN A 35 -3.942 -9.550 4.684 1.00 0.00 C ATOM 492 CG ASN A 35 -5.021 -10.270 5.467 1.00 0.00 C ATOM 493 OD1 ASN A 35 -4.993 -11.490 5.611 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.019 -9.547 5.943 1.00 0.00 N ATOM 0 H ASN A 35 -3.909 -7.124 5.793 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.416 -9.613 6.277 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.403 -8.776 4.071 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.465 -10.255 4.003 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.785 -10.000 6.441 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.023 -8.535 5.813 1.00 0.00 H new ATOM 501 N LYS A 36 -1.497 -7.090 4.645 1.00 0.00 N ATOM 502 CA LYS A 36 -0.476 -6.465 3.801 1.00 0.00 C ATOM 503 C LYS A 36 -0.736 -6.777 2.330 1.00 0.00 C ATOM 504 O LYS A 36 0.164 -7.193 1.600 1.00 0.00 O ATOM 505 CB LYS A 36 0.946 -6.821 4.276 1.00 0.00 C ATOM 506 CG LYS A 36 1.255 -6.329 5.695 1.00 0.00 C ATOM 507 CD LYS A 36 1.331 -4.806 5.829 1.00 0.00 C ATOM 508 CE LYS A 36 1.204 -4.448 7.304 1.00 0.00 C ATOM 509 NZ LYS A 36 1.224 -2.997 7.504 1.00 0.00 N ATOM 0 H LYS A 36 -2.002 -6.419 5.223 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.546 -5.382 3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.073 -7.903 4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.670 -6.391 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.488 -6.704 6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.203 -6.759 6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.275 -4.436 5.429 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.534 -4.334 5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.276 -4.859 7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.020 -4.905 7.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.727 -2.775 8.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.710 -2.543 6.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.249 -2.641 7.563 1.00 0.00 H new ATOM 523 N ARG A 37 -1.984 -6.622 1.890 1.00 0.00 N ATOM 524 CA ARG A 37 -2.402 -6.880 0.516 1.00 0.00 C ATOM 525 C ARG A 37 -2.871 -5.573 -0.089 1.00 0.00 C ATOM 526 O ARG A 37 -3.495 -4.772 0.605 1.00 0.00 O ATOM 527 CB ARG A 37 -3.517 -7.939 0.474 1.00 0.00 C ATOM 528 CG ARG A 37 -2.993 -9.324 0.884 1.00 0.00 C ATOM 529 CD ARG A 37 -4.091 -10.386 0.978 1.00 0.00 C ATOM 530 NE ARG A 37 -4.550 -10.850 -0.341 1.00 0.00 N ATOM 531 CZ ARG A 37 -4.936 -12.101 -0.614 1.00 0.00 C ATOM 532 NH1 ARG A 37 -5.139 -12.996 0.344 1.00 0.00 N ATOM 533 NH2 ARG A 37 -5.152 -12.483 -1.865 1.00 0.00 N ATOM 0 H ARG A 37 -2.746 -6.308 2.491 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.565 -7.273 -0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.327 -7.643 1.141 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.935 -7.990 -0.532 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.244 -9.649 0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.492 -9.244 1.849 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.719 -11.237 1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.938 -9.978 1.530 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.576 -10.170 -1.100 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.001 -12.738 1.321 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.433 -13.943 0.104 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.024 -11.820 -2.630 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.446 -13.439 -2.063 1.00 0.00 H new ATOM 547 N ALA A 38 -2.525 -5.336 -1.350 1.00 0.00 N ATOM 548 CA ALA A 38 -2.918 -4.145 -2.089 1.00 0.00 C ATOM 549 C ALA A 38 -4.004 -4.583 -3.079 1.00 0.00 C ATOM 550 O ALA A 38 -4.020 -5.741 -3.508 1.00 0.00 O ATOM 551 CB ALA A 38 -1.697 -3.530 -2.789 1.00 0.00 C ATOM 0 H ALA A 38 -1.952 -5.980 -1.896 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.312 -3.368 -1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.003 -2.640 -3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.949 -3.257 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.271 -4.256 -3.482 1.00 0.00 H new ATOM 557 N GLN A 39 -4.916 -3.693 -3.470 1.00 0.00 N ATOM 558 CA GLN A 39 -5.983 -4.019 -4.412 1.00 0.00 C ATOM 559 C GLN A 39 -6.500 -2.765 -5.106 1.00 0.00 C ATOM 560 O GLN A 39 -6.323 -1.650 -4.618 1.00 0.00 O ATOM 561 CB GLN A 39 -7.124 -4.780 -3.705 1.00 0.00 C ATOM 562 CG GLN A 39 -7.794 -4.027 -2.544 1.00 0.00 C ATOM 563 CD GLN A 39 -8.852 -4.900 -1.869 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.589 -6.046 -1.520 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.068 -4.419 -1.685 1.00 0.00 N ATOM 0 H GLN A 39 -4.935 -2.727 -3.142 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.571 -4.674 -5.179 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.886 -5.028 -4.444 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.730 -5.723 -3.326 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.041 -3.731 -1.814 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.255 -3.112 -2.916 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.289 -3.466 -1.975 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.786 -5.000 -1.253 1.00 0.00 H new ATOM 574 N TYR A 40 -7.212 -2.970 -6.209 1.00 0.00 N ATOM 575 CA TYR A 40 -7.810 -1.945 -7.058 1.00 0.00 C ATOM 576 C TYR A 40 -9.332 -1.861 -6.867 1.00 0.00 C ATOM 577 O TYR A 40 -10.057 -1.387 -7.742 1.00 0.00 O ATOM 578 CB TYR A 40 -7.463 -2.290 -8.508 1.00 0.00 C ATOM 579 CG TYR A 40 -5.995 -2.206 -8.860 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.421 -0.947 -9.084 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.227 -3.365 -9.078 1.00 0.00 C ATOM 582 CE1 TYR A 40 -4.157 -0.851 -9.668 1.00 0.00 C ATOM 583 CE2 TYR A 40 -3.940 -3.273 -9.627 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.426 -2.008 -9.982 1.00 0.00 C ATOM 585 OH TYR A 40 -2.213 -1.889 -10.575 1.00 0.00 O ATOM 0 H TYR A 40 -7.398 -3.911 -6.555 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.413 -0.966 -6.788 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.812 -3.301 -8.717 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -8.016 -1.620 -9.166 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.957 -0.052 -8.805 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.632 -4.333 -8.821 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.738 0.121 -9.880 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.347 -4.163 -9.777 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.542 -1.647 -9.902 1.00 0.00 H new ATOM 595 N ARG A 41 -9.867 -2.384 -5.760 1.00 0.00 N ATOM 596 CA ARG A 41 -11.302 -2.366 -5.484 1.00 0.00 C ATOM 597 C ARG A 41 -11.574 -1.952 -4.046 1.00 0.00 C ATOM 598 O ARG A 41 -10.701 -2.122 -3.191 1.00 0.00 O ATOM 599 CB ARG A 41 -11.935 -3.723 -5.848 1.00 0.00 C ATOM 600 CG ARG A 41 -11.311 -4.977 -5.198 1.00 0.00 C ATOM 601 CD ARG A 41 -10.294 -5.719 -6.088 1.00 0.00 C ATOM 602 NE ARG A 41 -9.812 -6.935 -5.409 1.00 0.00 N ATOM 603 CZ ARG A 41 -9.198 -8.009 -5.924 1.00 0.00 C ATOM 604 NH1 ARG A 41 -8.948 -8.126 -7.224 1.00 0.00 N ATOM 605 NH2 ARG A 41 -8.833 -8.984 -5.102 1.00 0.00 N ATOM 0 H ARG A 41 -9.314 -2.832 -5.030 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.777 -1.614 -6.114 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.990 -3.689 -5.578 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.887 -3.841 -6.930 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.818 -4.683 -4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.110 -5.667 -4.928 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.757 -5.984 -7.038 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.453 -5.064 -6.315 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.968 -6.963 -4.401 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.226 -7.383 -7.866 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.478 -8.958 -7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.021 -8.906 -4.103 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.364 -9.812 -5.469 1.00 0.00 H new ATOM 619 N HIS A 42 -12.754 -1.386 -3.781 1.00 0.00 N ATOM 620 CA HIS A 42 -13.122 -0.959 -2.434 1.00 0.00 C ATOM 621 C HIS A 42 -13.230 -2.215 -1.557 1.00 0.00 C ATOM 622 O HIS A 42 -13.801 -3.207 -2.018 1.00 0.00 O ATOM 623 CB HIS A 42 -14.438 -0.167 -2.453 1.00 0.00 C ATOM 624 CG HIS A 42 -14.687 0.581 -1.165 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.201 0.033 0.014 1.00 0.00 N ATOM 626 CD2 HIS A 42 -14.386 1.897 -0.953 1.00 0.00 C ATOM 627 CE1 HIS A 42 -15.195 1.039 0.906 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.735 2.173 0.349 1.00 0.00 N ATOM 0 H HIS A 42 -13.471 -1.214 -4.486 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.364 -0.291 -2.025 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.419 0.541 -3.282 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.266 -0.851 -2.637 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.958 2.585 -1.667 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.517 0.948 1.933 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -14.658 3.079 0.811 1.00 0.00 H new ATOM 636 N PRO A 43 -12.707 -2.208 -0.320 1.00 0.00 N ATOM 637 CA PRO A 43 -12.740 -3.352 0.584 1.00 0.00 C ATOM 638 C PRO A 43 -14.124 -3.643 1.185 1.00 0.00 C ATOM 639 O PRO A 43 -14.327 -3.519 2.397 1.00 0.00 O ATOM 640 CB PRO A 43 -11.676 -3.028 1.631 1.00 0.00 C ATOM 641 CG PRO A 43 -11.757 -1.513 1.751 1.00 0.00 C ATOM 642 CD PRO A 43 -12.001 -1.097 0.305 1.00 0.00 C ATOM 0 HA PRO A 43 -12.531 -4.283 0.057 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.884 -3.519 2.582 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.686 -3.355 1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.567 -1.198 2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.837 -1.085 2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.592 -0.183 0.257 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.060 -0.895 -0.207 1.00 0.00 H new ATOM 871 N LEU B 14 13.369 4.757 -3.973 1.00 0.00 N ATOM 872 CA LEU B 14 12.806 3.449 -4.294 1.00 0.00 C ATOM 873 C LEU B 14 12.956 3.068 -5.769 1.00 0.00 C ATOM 874 O LEU B 14 13.142 3.945 -6.618 1.00 0.00 O ATOM 875 CB LEU B 14 11.297 3.476 -3.994 1.00 0.00 C ATOM 876 CG LEU B 14 10.938 3.321 -2.514 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.425 3.481 -2.406 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.304 1.939 -1.951 1.00 0.00 C ATOM 0 HA LEU B 14 13.350 2.721 -3.693 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.885 4.417 -4.358 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.814 2.678 -4.557 1.00 0.00 H new ATOM 0 HG LEU B 14 11.495 4.065 -1.945 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.122 3.378 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.136 4.466 -2.772 1.00 0.00 H new ATOM 0 HD13 LEU B 14 8.934 2.713 -3.005 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.026 1.890 -0.898 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.769 1.167 -2.504 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.378 1.778 -2.050 1.00 0.00 H new ATOM 890 N PRO B 15 12.843 1.766 -6.092 1.00 0.00 N ATOM 891 CA PRO B 15 12.911 1.290 -7.464 1.00 0.00 C ATOM 892 C PRO B 15 11.621 1.708 -8.209 1.00 0.00 C ATOM 893 O PRO B 15 10.577 1.911 -7.577 1.00 0.00 O ATOM 894 CB PRO B 15 13.054 -0.229 -7.376 1.00 0.00 C ATOM 895 CG PRO B 15 12.388 -0.562 -6.054 1.00 0.00 C ATOM 896 CD PRO B 15 12.654 0.650 -5.178 1.00 0.00 C ATOM 0 HA PRO B 15 13.749 1.712 -8.018 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.564 -0.729 -8.211 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.100 -0.537 -7.389 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.319 -0.733 -6.180 1.00 0.00 H new ATOM 0 HG3 PRO B 15 12.807 -1.468 -5.616 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.819 0.835 -4.502 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.538 0.498 -4.558 1.00 0.00 H new ATOM 904 N PRO B 16 11.668 1.821 -9.546 1.00 0.00 N ATOM 905 CA PRO B 16 10.538 2.212 -10.379 1.00 0.00 C ATOM 906 C PRO B 16 9.526 1.065 -10.432 1.00 0.00 C ATOM 907 O PRO B 16 9.647 0.135 -11.234 1.00 0.00 O ATOM 908 CB PRO B 16 11.141 2.574 -11.738 1.00 0.00 C ATOM 909 CG PRO B 16 12.433 1.762 -11.806 1.00 0.00 C ATOM 910 CD PRO B 16 12.850 1.581 -10.351 1.00 0.00 C ATOM 0 HA PRO B 16 9.982 3.067 -9.995 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.466 2.316 -12.554 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.339 3.643 -11.813 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.272 0.801 -12.295 1.00 0.00 H new ATOM 0 HG3 PRO B 16 13.201 2.285 -12.376 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.236 0.576 -10.181 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.646 2.277 -10.087 1.00 0.00 H new ATOM 918 N GLY B 17 8.532 1.121 -9.552 1.00 0.00 N ATOM 919 CA GLY B 17 7.472 0.131 -9.414 1.00 0.00 C ATOM 920 C GLY B 17 7.042 -0.029 -7.959 1.00 0.00 C ATOM 921 O GLY B 17 6.081 -0.749 -7.676 1.00 0.00 O ATOM 0 H GLY B 17 8.440 1.890 -8.888 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.614 0.428 -10.017 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.816 -0.828 -9.800 1.00 0.00 H new ATOM 925 N TRP B 18 7.756 0.599 -7.025 1.00 0.00 N ATOM 926 CA TRP B 18 7.454 0.551 -5.609 1.00 0.00 C ATOM 927 C TRP B 18 6.916 1.899 -5.165 1.00 0.00 C ATOM 928 O TRP B 18 7.212 2.939 -5.754 1.00 0.00 O ATOM 929 CB TRP B 18 8.719 0.189 -4.833 1.00 0.00 C ATOM 930 CG TRP B 18 8.903 -1.278 -4.648 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.409 -2.146 -5.552 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.499 -2.071 -3.498 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.385 -3.419 -5.018 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.835 -3.430 -3.751 1.00 0.00 C ATOM 935 CE3 TRP B 18 7.865 -1.770 -2.273 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.592 -4.432 -2.802 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.586 -2.771 -1.326 1.00 0.00 C ATOM 938 CH2 TRP B 18 7.993 -4.094 -1.575 1.00 0.00 C ATOM 0 H TRP B 18 8.576 1.165 -7.244 1.00 0.00 H new ATOM 0 HA TRP B 18 6.697 -0.208 -5.413 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.585 0.593 -5.357 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.686 0.669 -3.855 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.774 -1.886 -6.535 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.731 -4.249 -5.500 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.588 -0.748 -2.059 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 8.863 -5.456 -3.011 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.063 -2.526 -0.414 1.00 0.00 H new ATOM 0 HH2 TRP B 18 7.845 -4.853 -0.821 1.00 0.00 H new ATOM 949 N GLU B 19 6.161 1.885 -4.072 1.00 0.00 N ATOM 950 CA GLU B 19 5.573 3.077 -3.486 1.00 0.00 C ATOM 951 C GLU B 19 5.884 3.121 -1.989 1.00 0.00 C ATOM 952 O GLU B 19 6.154 2.083 -1.373 1.00 0.00 O ATOM 953 CB GLU B 19 4.060 3.066 -3.774 1.00 0.00 C ATOM 954 CG GLU B 19 3.336 4.394 -3.503 1.00 0.00 C ATOM 955 CD GLU B 19 3.780 5.512 -4.443 1.00 0.00 C ATOM 956 OE1 GLU B 19 4.940 5.971 -4.314 1.00 0.00 O ATOM 957 OE2 GLU B 19 2.983 5.886 -5.331 1.00 0.00 O ATOM 0 H GLU B 19 5.939 1.030 -3.563 1.00 0.00 H new ATOM 0 HA GLU B 19 5.996 3.980 -3.925 1.00 0.00 H new ATOM 0 HB2 GLU B 19 3.906 2.793 -4.818 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.596 2.287 -3.169 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.261 4.244 -3.606 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.518 4.698 -2.472 1.00 0.00 H new ATOM 964 N ARG B 20 5.870 4.325 -1.415 1.00 0.00 N ATOM 965 CA ARG B 20 6.111 4.599 -0.005 1.00 0.00 C ATOM 966 C ARG B 20 4.955 5.466 0.443 1.00 0.00 C ATOM 967 O ARG B 20 4.742 6.539 -0.117 1.00 0.00 O ATOM 968 CB ARG B 20 7.431 5.346 0.214 1.00 0.00 C ATOM 969 CG ARG B 20 7.723 5.610 1.702 1.00 0.00 C ATOM 970 CD ARG B 20 8.902 6.576 1.857 1.00 0.00 C ATOM 971 NE ARG B 20 8.527 7.932 1.419 1.00 0.00 N ATOM 972 CZ ARG B 20 8.882 8.551 0.287 1.00 0.00 C ATOM 973 NH1 ARG B 20 9.865 8.092 -0.480 1.00 0.00 N ATOM 974 NH2 ARG B 20 8.240 9.648 -0.074 1.00 0.00 N ATOM 0 H ARG B 20 5.681 5.173 -1.949 1.00 0.00 H new ATOM 0 HA ARG B 20 6.184 3.669 0.559 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.248 4.766 -0.215 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.400 6.296 -0.320 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.838 6.027 2.183 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.947 4.670 2.207 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.223 6.601 2.898 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.749 6.220 1.270 1.00 0.00 H new ATOM 0 HE ARG B 20 7.927 8.460 2.052 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.370 7.248 -0.211 1.00 0.00 H new ATOM 0 HH12 ARG B 20 10.115 8.584 -1.338 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.485 10.012 0.508 1.00 0.00 H new ATOM 0 HH22 ARG B 20 8.499 10.131 -0.934 1.00 0.00 H new ATOM 988 N VAL B 21 4.220 5.006 1.438 1.00 0.00 N ATOM 989 CA VAL B 21 3.083 5.712 1.995 1.00 0.00 C ATOM 990 C VAL B 21 3.505 6.228 3.374 1.00 0.00 C ATOM 991 O VAL B 21 4.257 5.559 4.090 1.00 0.00 O ATOM 992 CB VAL B 21 1.889 4.742 2.048 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.677 5.408 2.707 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.507 4.226 0.647 1.00 0.00 C ATOM 0 H VAL B 21 4.402 4.111 1.891 1.00 0.00 H new ATOM 0 HA VAL B 21 2.772 6.566 1.393 1.00 0.00 H new ATOM 0 HB VAL B 21 2.197 3.887 2.649 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.155 4.704 2.734 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.933 5.706 3.724 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.389 6.289 2.133 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.660 3.544 0.729 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.235 5.068 0.011 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.355 3.700 0.209 1.00 0.00 H new ATOM 1004 N GLU B 22 3.045 7.426 3.731 1.00 0.00 N ATOM 1005 CA GLU B 22 3.307 8.097 4.993 1.00 0.00 C ATOM 1006 C GLU B 22 1.944 8.597 5.458 1.00 0.00 C ATOM 1007 O GLU B 22 1.364 9.471 4.815 1.00 0.00 O ATOM 1008 CB GLU B 22 4.376 9.191 4.821 1.00 0.00 C ATOM 1009 CG GLU B 22 5.737 8.524 4.597 1.00 0.00 C ATOM 1010 CD GLU B 22 6.942 9.457 4.625 1.00 0.00 C ATOM 1011 OE1 GLU B 22 7.211 10.074 5.680 1.00 0.00 O ATOM 1012 OE2 GLU B 22 7.779 9.386 3.691 1.00 0.00 O ATOM 0 H GLU B 22 2.450 7.978 3.113 1.00 0.00 H new ATOM 0 HA GLU B 22 3.736 7.446 5.755 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.127 9.832 3.975 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.409 9.828 5.705 1.00 0.00 H new ATOM 0 HG2 GLU B 22 5.876 7.758 5.360 1.00 0.00 H new ATOM 0 HG3 GLU B 22 5.717 8.014 3.634 1.00 0.00 H new ATOM 1019 N SER B 23 1.428 8.008 6.535 1.00 0.00 N ATOM 1020 CA SER B 23 0.127 8.303 7.117 1.00 0.00 C ATOM 1021 C SER B 23 0.215 8.449 8.624 1.00 0.00 C ATOM 1022 O SER B 23 0.911 7.662 9.262 1.00 0.00 O ATOM 1023 CB SER B 23 -0.752 7.077 6.856 1.00 0.00 C ATOM 1024 OG SER B 23 -1.045 6.936 5.487 1.00 0.00 O ATOM 0 H SER B 23 1.930 7.281 7.045 1.00 0.00 H new ATOM 0 HA SER B 23 -0.258 9.227 6.686 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.245 6.181 7.215 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.680 7.166 7.421 1.00 0.00 H new ATOM 0 HG SER B 23 -1.711 6.227 5.366 1.00 0.00 H new ATOM 1030 N SER B 24 -0.515 9.375 9.236 1.00 0.00 N ATOM 1031 CA SER B 24 -0.474 9.526 10.688 1.00 0.00 C ATOM 1032 C SER B 24 -1.150 8.337 11.387 1.00 0.00 C ATOM 1033 O SER B 24 -0.787 8.003 12.513 1.00 0.00 O ATOM 1034 CB SER B 24 -1.149 10.837 11.084 1.00 0.00 C ATOM 1035 OG SER B 24 -0.427 11.930 10.544 1.00 0.00 O ATOM 0 H SER B 24 -1.136 10.027 8.757 1.00 0.00 H new ATOM 0 HA SER B 24 0.568 9.548 11.008 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.176 10.852 10.720 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.194 10.920 12.170 1.00 0.00 H new ATOM 0 HG SER B 24 -0.864 12.769 10.799 1.00 0.00 H new ATOM 1041 N GLU B 25 -2.084 7.655 10.720 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.798 6.517 11.288 1.00 0.00 C ATOM 1043 C GLU B 25 -1.916 5.274 11.456 1.00 0.00 C ATOM 1044 O GLU B 25 -2.195 4.480 12.354 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.981 6.198 10.368 1.00 0.00 C ATOM 1046 CG GLU B 25 -5.058 5.279 10.963 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.785 5.908 12.154 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -6.489 6.934 11.977 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -5.648 5.392 13.285 1.00 0.00 O ATOM 0 H GLU B 25 -2.365 7.881 9.766 1.00 0.00 H new ATOM 0 HA GLU B 25 -3.131 6.789 12.290 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.452 7.136 10.074 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.596 5.735 9.459 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.785 5.031 10.190 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.596 4.343 11.278 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.856 5.110 10.648 1.00 0.00 N ATOM 1057 CA PHE B 26 0.021 3.936 10.729 1.00 0.00 C ATOM 1058 C PHE B 26 1.525 4.216 10.774 1.00 0.00 C ATOM 1059 O PHE B 26 2.274 3.343 11.226 1.00 0.00 O ATOM 1060 CB PHE B 26 -0.287 3.004 9.557 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.762 2.731 9.346 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.461 1.877 10.218 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.442 3.333 8.274 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.826 1.615 10.009 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.789 3.031 8.039 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.490 2.178 8.906 1.00 0.00 C ATOM 0 H PHE B 26 -0.587 5.781 9.928 1.00 0.00 H new ATOM 0 HA PHE B 26 -0.203 3.481 11.694 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.124 3.438 8.646 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.226 2.056 9.718 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.947 1.421 11.051 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.925 4.030 7.630 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -4.365 0.980 10.697 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.293 3.458 7.184 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.532 1.956 8.727 1.00 0.00 H new ATOM 1076 N GLY B 27 1.995 5.359 10.279 1.00 0.00 N ATOM 1077 CA GLY B 27 3.383 5.786 10.266 1.00 0.00 C ATOM 1078 C GLY B 27 3.915 5.939 8.847 1.00 0.00 C ATOM 1079 O GLY B 27 3.525 6.850 8.119 1.00 0.00 O ATOM 0 H GLY B 27 1.377 6.049 9.852 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.476 6.735 10.793 1.00 0.00 H new ATOM 0 HA3 GLY B 27 3.991 5.061 10.806 1.00 0.00 H new ATOM 1083 N THR B 28 4.774 5.011 8.451 1.00 0.00 N ATOM 1084 CA THR B 28 5.435 4.937 7.149 1.00 0.00 C ATOM 1085 C THR B 28 5.525 3.477 6.709 1.00 0.00 C ATOM 1086 O THR B 28 5.929 2.630 7.515 1.00 0.00 O ATOM 1087 CB THR B 28 6.877 5.483 7.265 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.928 6.795 7.790 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.641 5.467 5.931 1.00 0.00 C ATOM 0 H THR B 28 5.047 4.242 9.064 1.00 0.00 H new ATOM 0 HA THR B 28 4.863 5.523 6.430 1.00 0.00 H new ATOM 0 HB THR B 28 7.363 4.797 7.959 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.861 7.090 7.843 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.645 5.863 6.082 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.706 4.444 5.561 1.00 0.00 H new ATOM 0 HG23 THR B 28 7.114 6.083 5.203 1.00 0.00 H new ATOM 1097 N TYR B 29 5.160 3.153 5.467 1.00 0.00 N ATOM 1098 CA TYR B 29 5.264 1.789 4.959 1.00 0.00 C ATOM 1099 C TYR B 29 5.489 1.816 3.448 1.00 0.00 C ATOM 1100 O TYR B 29 5.451 2.876 2.827 1.00 0.00 O ATOM 1101 CB TYR B 29 4.066 0.931 5.376 1.00 0.00 C ATOM 1102 CG TYR B 29 2.755 1.276 4.717 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.002 2.352 5.211 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.284 0.514 3.629 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.785 2.683 4.604 1.00 0.00 C ATOM 1106 CE2 TYR B 29 1.050 0.828 3.037 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.296 1.918 3.518 1.00 0.00 C ATOM 1108 OH TYR B 29 -0.901 2.225 2.946 1.00 0.00 O ATOM 0 H TYR B 29 4.788 3.823 4.793 1.00 0.00 H new ATOM 0 HA TYR B 29 6.131 1.308 5.411 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.297 -0.112 5.160 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.942 1.013 6.456 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.360 2.922 6.056 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.871 -0.310 3.251 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.216 3.527 4.966 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.679 0.235 2.214 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.084 1.600 2.214 1.00 0.00 H new ATOM 1118 N TYR B 30 5.712 0.652 2.839 1.00 0.00 N ATOM 1119 CA TYR B 30 5.962 0.514 1.417 1.00 0.00 C ATOM 1120 C TYR B 30 4.977 -0.465 0.795 1.00 0.00 C ATOM 1121 O TYR B 30 4.514 -1.383 1.480 1.00 0.00 O ATOM 1122 CB TYR B 30 7.381 -0.031 1.233 1.00 0.00 C ATOM 1123 CG TYR B 30 8.476 0.770 1.908 1.00 0.00 C ATOM 1124 CD1 TYR B 30 9.034 1.870 1.241 1.00 0.00 C ATOM 1125 CD2 TYR B 30 8.941 0.419 3.189 1.00 0.00 C ATOM 1126 CE1 TYR B 30 10.043 2.638 1.846 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.945 1.183 3.809 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.494 2.302 3.142 1.00 0.00 C ATOM 1129 OH TYR B 30 11.481 3.020 3.740 1.00 0.00 O ATOM 0 H TYR B 30 5.723 -0.238 3.338 1.00 0.00 H new ATOM 0 HA TYR B 30 5.847 1.484 0.933 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.413 -1.052 1.614 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.597 -0.083 0.166 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.685 2.129 0.253 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.526 -0.439 3.697 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.471 3.480 1.323 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.297 0.915 4.794 1.00 0.00 H new ATOM 0 HH TYR B 30 11.663 2.649 4.628 1.00 0.00 H new ATOM 1139 N VAL B 31 4.718 -0.316 -0.505 1.00 0.00 N ATOM 1140 CA VAL B 31 3.817 -1.171 -1.275 1.00 0.00 C ATOM 1141 C VAL B 31 4.473 -1.536 -2.599 1.00 0.00 C ATOM 1142 O VAL B 31 5.154 -0.720 -3.217 1.00 0.00 O ATOM 1143 CB VAL B 31 2.465 -0.480 -1.550 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.502 -1.452 -2.261 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.773 0.017 -0.280 1.00 0.00 C ATOM 0 H VAL B 31 5.141 0.423 -1.066 1.00 0.00 H new ATOM 0 HA VAL B 31 3.623 -2.067 -0.686 1.00 0.00 H new ATOM 0 HB VAL B 31 2.695 0.382 -2.177 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.552 -0.951 -2.449 1.00 0.00 H new ATOM 0 HG12 VAL B 31 1.939 -1.769 -3.208 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.333 -2.324 -1.629 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.828 0.493 -0.543 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.582 -0.826 0.384 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.415 0.739 0.225 1.00 0.00 H new ATOM 1155 N ASP B 32 4.232 -2.772 -3.022 1.00 0.00 N ATOM 1156 CA ASP B 32 4.710 -3.356 -4.258 1.00 0.00 C ATOM 1157 C ASP B 32 3.530 -3.465 -5.224 1.00 0.00 C ATOM 1158 O ASP B 32 2.400 -3.751 -4.816 1.00 0.00 O ATOM 1159 CB ASP B 32 5.266 -4.753 -3.973 1.00 0.00 C ATOM 1160 CG ASP B 32 5.631 -5.481 -5.261 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.156 -4.841 -6.201 1.00 0.00 O ATOM 1162 OD2 ASP B 32 5.287 -6.676 -5.363 1.00 0.00 O ATOM 0 H ASP B 32 3.667 -3.424 -2.478 1.00 0.00 H new ATOM 0 HA ASP B 32 5.496 -2.738 -4.692 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.147 -4.672 -3.337 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.527 -5.335 -3.422 1.00 0.00 H new ATOM 1167 N HIS B 33 3.779 -3.241 -6.510 1.00 0.00 N ATOM 1168 CA HIS B 33 2.793 -3.322 -7.583 1.00 0.00 C ATOM 1169 C HIS B 33 2.992 -4.592 -8.429 1.00 0.00 C ATOM 1170 O HIS B 33 2.223 -4.812 -9.369 1.00 0.00 O ATOM 1171 CB HIS B 33 2.839 -2.034 -8.426 1.00 0.00 C ATOM 1172 CG HIS B 33 1.758 -1.052 -8.055 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.421 -1.148 -8.453 1.00 0.00 N ATOM 1174 CD2 HIS B 33 1.923 0.072 -7.300 1.00 0.00 C ATOM 1175 CE1 HIS B 33 -0.181 -0.042 -7.982 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.690 0.688 -7.263 1.00 0.00 N ATOM 0 H HIS B 33 4.708 -2.988 -6.847 1.00 0.00 H new ATOM 0 HA HIS B 33 1.796 -3.402 -7.151 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.812 -1.559 -8.302 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.742 -2.292 -9.481 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.833 0.410 -6.828 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -1.214 0.222 -8.156 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.474 1.555 -6.771 1.00 0.00 H new ATOM 1184 N THR B 34 3.956 -5.452 -8.081 1.00 0.00 N ATOM 1185 CA THR B 34 4.286 -6.701 -8.770 1.00 0.00 C ATOM 1186 C THR B 34 3.530 -7.909 -8.199 1.00 0.00 C ATOM 1187 O THR B 34 3.052 -8.765 -8.951 1.00 0.00 O ATOM 1188 CB THR B 34 5.798 -6.976 -8.616 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.543 -5.782 -8.681 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.326 -7.954 -9.666 1.00 0.00 C ATOM 0 H THR B 34 4.555 -5.286 -7.272 1.00 0.00 H new ATOM 0 HA THR B 34 3.997 -6.577 -9.814 1.00 0.00 H new ATOM 0 HB THR B 34 5.922 -7.431 -7.633 1.00 0.00 H new ATOM 0 HG1 THR B 34 6.679 -5.431 -7.776 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.393 -8.112 -9.512 1.00 0.00 H new ATOM 0 HG22 THR B 34 5.801 -8.905 -9.574 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.160 -7.543 -10.662 1.00 0.00 H new ATOM 1198 N ASN B 35 3.370 -7.940 -6.874 1.00 0.00 N ATOM 1199 CA ASN B 35 2.736 -8.997 -6.091 1.00 0.00 C ATOM 1200 C ASN B 35 1.720 -8.466 -5.073 1.00 0.00 C ATOM 1201 O ASN B 35 1.238 -9.235 -4.239 1.00 0.00 O ATOM 1202 CB ASN B 35 3.857 -9.718 -5.319 1.00 0.00 C ATOM 1203 CG ASN B 35 4.928 -10.321 -6.209 1.00 0.00 C ATOM 1204 OD1 ASN B 35 4.809 -11.456 -6.665 1.00 0.00 O ATOM 1205 ND2 ASN B 35 5.999 -9.581 -6.442 1.00 0.00 N ATOM 0 H ASN B 35 3.702 -7.177 -6.284 1.00 0.00 H new ATOM 0 HA ASN B 35 2.194 -9.651 -6.774 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.324 -9.012 -4.633 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.416 -10.508 -4.712 1.00 0.00 H new ATOM 0 HD21 ASN B 35 6.758 -9.949 -7.016 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.066 -8.642 -6.048 1.00 0.00 H new ATOM 1212 N LYS B 36 1.426 -7.160 -5.082 1.00 0.00 N ATOM 1213 CA LYS B 36 0.493 -6.485 -4.170 1.00 0.00 C ATOM 1214 C LYS B 36 0.793 -6.810 -2.708 1.00 0.00 C ATOM 1215 O LYS B 36 -0.082 -7.246 -1.956 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.973 -6.766 -4.570 1.00 0.00 C ATOM 1217 CG LYS B 36 -1.373 -6.274 -5.970 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.011 -4.832 -6.343 1.00 0.00 C ATOM 1219 CE LYS B 36 -2.228 -4.018 -6.784 1.00 0.00 C ATOM 1220 NZ LYS B 36 -1.800 -2.720 -7.340 1.00 0.00 N ATOM 0 H LYS B 36 1.849 -6.518 -5.752 1.00 0.00 H new ATOM 0 HA LYS B 36 0.640 -5.409 -4.268 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -1.148 -7.840 -4.516 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.629 -6.298 -3.836 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.914 -6.937 -6.703 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -2.452 -6.387 -6.071 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -0.543 -4.345 -5.487 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.274 -4.842 -7.146 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -2.794 -4.573 -7.532 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -2.893 -3.857 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -2.381 -2.490 -8.171 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -1.917 -1.979 -6.620 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -0.800 -2.775 -7.621 1.00 0.00 H new ATOM 1234 N ARG B 37 2.051 -6.622 -2.303 1.00 0.00 N ATOM 1235 CA ARG B 37 2.526 -6.882 -0.948 1.00 0.00 C ATOM 1236 C ARG B 37 2.842 -5.540 -0.300 1.00 0.00 C ATOM 1237 O ARG B 37 3.189 -4.596 -1.016 1.00 0.00 O ATOM 1238 CB ARG B 37 3.767 -7.805 -0.981 1.00 0.00 C ATOM 1239 CG ARG B 37 3.529 -9.145 -1.694 1.00 0.00 C ATOM 1240 CD ARG B 37 4.760 -10.064 -1.769 1.00 0.00 C ATOM 1241 NE ARG B 37 4.993 -10.838 -0.538 1.00 0.00 N ATOM 1242 CZ ARG B 37 5.931 -11.786 -0.385 1.00 0.00 C ATOM 1243 NH1 ARG B 37 6.758 -12.099 -1.378 1.00 0.00 N ATOM 1244 NH2 ARG B 37 6.048 -12.441 0.763 1.00 0.00 N ATOM 0 H ARG B 37 2.782 -6.277 -2.925 1.00 0.00 H new ATOM 0 HA ARG B 37 1.764 -7.397 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.584 -7.281 -1.477 1.00 0.00 H new ATOM 0 HB3 ARG B 37 4.089 -8.001 0.042 1.00 0.00 H new ATOM 0 HG2 ARG B 37 2.727 -9.676 -1.181 1.00 0.00 H new ATOM 0 HG3 ARG B 37 3.181 -8.944 -2.707 1.00 0.00 H new ATOM 0 HD2 ARG B 37 4.638 -10.754 -2.604 1.00 0.00 H new ATOM 0 HD3 ARG B 37 5.642 -9.460 -1.981 1.00 0.00 H new ATOM 0 HE ARG B 37 4.394 -10.638 0.263 1.00 0.00 H new ATOM 0 HH11 ARG B 37 6.685 -11.616 -2.274 1.00 0.00 H new ATOM 0 HH12 ARG B 37 7.465 -12.822 -1.244 1.00 0.00 H new ATOM 0 HH21 ARG B 37 5.422 -12.226 1.539 1.00 0.00 H new ATOM 0 HH22 ARG B 37 6.764 -13.160 0.869 1.00 0.00 H new ATOM 1258 N ALA B 38 2.711 -5.434 1.021 1.00 0.00 N ATOM 1259 CA ALA B 38 3.009 -4.219 1.775 1.00 0.00 C ATOM 1260 C ALA B 38 4.013 -4.587 2.877 1.00 0.00 C ATOM 1261 O ALA B 38 3.940 -5.695 3.412 1.00 0.00 O ATOM 1262 CB ALA B 38 1.722 -3.612 2.348 1.00 0.00 C ATOM 0 H ALA B 38 2.389 -6.204 1.607 1.00 0.00 H new ATOM 0 HA ALA B 38 3.447 -3.459 1.128 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.964 -2.708 2.907 1.00 0.00 H new ATOM 0 HB2 ALA B 38 1.042 -3.364 1.533 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.245 -4.332 3.012 1.00 0.00 H new ATOM 1268 N GLN B 39 4.931 -3.696 3.261 1.00 0.00 N ATOM 1269 CA GLN B 39 5.907 -3.991 4.314 1.00 0.00 C ATOM 1270 C GLN B 39 6.425 -2.723 4.988 1.00 0.00 C ATOM 1271 O GLN B 39 6.136 -1.621 4.524 1.00 0.00 O ATOM 1272 CB GLN B 39 7.060 -4.847 3.767 1.00 0.00 C ATOM 1273 CG GLN B 39 7.898 -4.243 2.634 1.00 0.00 C ATOM 1274 CD GLN B 39 9.019 -5.202 2.219 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.919 -6.422 2.352 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.119 -4.697 1.709 1.00 0.00 N ATOM 0 H GLN B 39 5.019 -2.763 2.858 1.00 0.00 H new ATOM 0 HA GLN B 39 5.392 -4.568 5.083 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.729 -5.083 4.595 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.644 -5.791 3.415 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.260 -4.029 1.777 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.326 -3.294 2.957 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.212 -3.688 1.595 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.881 -5.314 1.427 1.00 0.00 H new ATOM 1285 N TYR B 40 7.202 -2.879 6.067 1.00 0.00 N ATOM 1286 CA TYR B 40 7.800 -1.786 6.840 1.00 0.00 C ATOM 1287 C TYR B 40 9.335 -1.781 6.720 1.00 0.00 C ATOM 1288 O TYR B 40 10.011 -1.167 7.544 1.00 0.00 O ATOM 1289 CB TYR B 40 7.384 -1.864 8.318 1.00 0.00 C ATOM 1290 CG TYR B 40 5.905 -1.996 8.627 1.00 0.00 C ATOM 1291 CD1 TYR B 40 5.114 -0.848 8.832 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.353 -3.275 8.839 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.819 -0.978 9.357 1.00 0.00 C ATOM 1294 CE2 TYR B 40 4.032 -3.411 9.303 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.293 -2.254 9.635 1.00 0.00 C ATOM 1296 OH TYR B 40 2.036 -2.374 10.132 1.00 0.00 O ATOM 0 H TYR B 40 7.439 -3.800 6.437 1.00 0.00 H new ATOM 0 HA TYR B 40 7.425 -0.852 6.421 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.898 -2.714 8.767 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.753 -0.968 8.818 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.503 0.129 8.586 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.947 -4.156 8.644 1.00 0.00 H new ATOM 0 HE1 TYR B 40 3.224 -0.097 9.548 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.587 -4.390 9.404 1.00 0.00 H new ATOM 0 HH TYR B 40 1.827 -3.322 10.267 1.00 0.00 H new ATOM 1306 N ARG B 41 9.921 -2.527 5.778 1.00 0.00 N ATOM 1307 CA ARG B 41 11.369 -2.602 5.535 1.00 0.00 C ATOM 1308 C ARG B 41 11.606 -2.181 4.088 1.00 0.00 C ATOM 1309 O ARG B 41 10.652 -2.189 3.311 1.00 0.00 O ATOM 1310 CB ARG B 41 11.964 -3.988 5.872 1.00 0.00 C ATOM 1311 CG ARG B 41 11.314 -5.201 5.181 1.00 0.00 C ATOM 1312 CD ARG B 41 10.219 -5.823 6.055 1.00 0.00 C ATOM 1313 NE ARG B 41 9.464 -6.877 5.356 1.00 0.00 N ATOM 1314 CZ ARG B 41 8.296 -7.393 5.767 1.00 0.00 C ATOM 1315 NH1 ARG B 41 7.788 -7.057 6.952 1.00 0.00 N ATOM 1316 NH2 ARG B 41 7.619 -8.211 4.971 1.00 0.00 N ATOM 0 H ARG B 41 9.384 -3.116 5.141 1.00 0.00 H new ATOM 0 HA ARG B 41 11.897 -1.925 6.206 1.00 0.00 H new ATOM 0 HB2 ARG B 41 13.023 -3.976 5.615 1.00 0.00 H new ATOM 0 HB3 ARG B 41 11.899 -4.134 6.950 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.888 -4.893 4.226 1.00 0.00 H new ATOM 0 HG3 ARG B 41 12.076 -5.949 4.963 1.00 0.00 H new ATOM 0 HD2 ARG B 41 10.671 -6.241 6.954 1.00 0.00 H new ATOM 0 HD3 ARG B 41 9.531 -5.042 6.378 1.00 0.00 H new ATOM 0 HE ARG B 41 9.861 -7.244 4.491 1.00 0.00 H new ATOM 0 HH11 ARG B 41 8.288 -6.403 7.554 1.00 0.00 H new ATOM 0 HH12 ARG B 41 6.899 -7.454 7.257 1.00 0.00 H new ATOM 0 HH21 ARG B 41 7.987 -8.446 4.049 1.00 0.00 H new ATOM 0 HH22 ARG B 41 6.731 -8.605 5.281 1.00 0.00 H new ATOM 1330 N HIS B 42 12.825 -1.797 3.717 1.00 0.00 N ATOM 1331 CA HIS B 42 13.109 -1.365 2.348 1.00 0.00 C ATOM 1332 C HIS B 42 13.041 -2.561 1.387 1.00 0.00 C ATOM 1333 O HIS B 42 13.357 -3.675 1.814 1.00 0.00 O ATOM 1334 CB HIS B 42 14.493 -0.694 2.301 1.00 0.00 C ATOM 1335 CG HIS B 42 14.569 0.407 1.276 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.354 0.395 0.122 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.843 1.563 1.315 1.00 0.00 C ATOM 1338 CE1 HIS B 42 15.093 1.561 -0.497 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.195 2.275 0.195 1.00 0.00 N ATOM 0 H HIS B 42 13.631 -1.776 4.342 1.00 0.00 H new ATOM 0 HA HIS B 42 12.359 -0.641 2.031 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.729 -0.287 3.284 1.00 0.00 H new ATOM 0 HB3 HIS B 42 15.250 -1.446 2.078 1.00 0.00 H new ATOM 0 HD2 HIS B 42 13.134 1.858 2.075 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.546 1.878 -1.425 1.00 0.00 H new ATOM 0 HE2 HIS B 42 13.834 3.192 -0.066 1.00 0.00 H new ATOM 1347 N PRO B 43 12.687 -2.391 0.098 1.00 0.00 N ATOM 1348 CA PRO B 43 12.617 -3.495 -0.858 1.00 0.00 C ATOM 1349 C PRO B 43 14.012 -3.891 -1.379 1.00 0.00 C ATOM 1350 O PRO B 43 14.225 -4.008 -2.588 1.00 0.00 O ATOM 1351 CB PRO B 43 11.661 -2.995 -1.943 1.00 0.00 C ATOM 1352 CG PRO B 43 11.831 -1.482 -1.960 1.00 0.00 C ATOM 1353 CD PRO B 43 12.278 -1.141 -0.541 1.00 0.00 C ATOM 0 HA PRO B 43 12.248 -4.421 -0.416 1.00 0.00 H new ATOM 0 HB2 PRO B 43 11.904 -3.429 -2.913 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.631 -3.273 -1.719 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.572 -1.173 -2.697 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.898 -0.979 -2.216 1.00 0.00 H new ATOM 0 HD2 PRO B 43 13.104 -0.430 -0.559 1.00 0.00 H new ATOM 0 HD3 PRO B 43 11.466 -0.673 0.016 1.00 0.00 H new