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= -1.81! C(o=-1.8!,f=-2.2!) USER MOD Set 2.1: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 42 HIS : no HD1:sc= -0.577 X(o=-0.58,f=-0.81) USER MOD Set 3.1: A 40 TYR OH : rot 30:sc= 0.23 USER MOD Set 3.2: B 36 LYS NZ :NH3+ 156:sc= 0.374 (180deg=-0.232) USER MOD Set 4.1: A 33 HIS : no HD1:sc= -0.115 K(o=1.4,f=-12!) USER MOD Set 4.2: A 36 LYS NZ :NH3+ 155:sc= 0.484 (180deg=-0.00906) USER MOD Set 4.3: B 29 TYR OH : rot 180:sc= 0.192 USER MOD Set 4.4: B 40 TYR OH : rot 67:sc= 0.879 USER MOD Single : A 23 SER OG : rot 172:sc= 1.22 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 1.16 K(o=1.2,f=-0.009) USER MOD Single : A 39 GLN : amide:sc= 0.2 K(o=0.2,f=-2.1!) USER MOD Single : B 23 SER OG : rot 180:sc= 0 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 33 HIS : no HD1:sc= -0.852 K(o=-0.85,f=-3.3) USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 0.481 X(o=0.48,f=0) USER MOD Single : B 39 GLN : amide:sc= 0.997 K(o=1,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.219 4.760 4.535 1.00 0.00 N ATOM 161 CA LEU A 14 -12.696 3.405 4.706 1.00 0.00 C ATOM 162 C LEU A 14 -12.716 2.875 6.144 1.00 0.00 C ATOM 163 O LEU A 14 -12.656 3.662 7.091 1.00 0.00 O ATOM 164 CB LEU A 14 -11.243 3.373 4.190 1.00 0.00 C ATOM 165 CG LEU A 14 -11.102 3.523 2.666 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.639 3.764 2.301 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.572 2.278 1.912 1.00 0.00 C ATOM 0 HA LEU A 14 -13.361 2.753 4.140 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.682 4.172 4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.784 2.432 4.493 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.728 4.367 2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.546 3.869 1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.288 4.675 2.786 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.037 2.920 2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.452 2.435 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.977 1.419 2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.622 2.092 2.136 1.00 0.00 H new ATOM 179 N PRO A 15 -12.760 1.539 6.321 1.00 0.00 N ATOM 180 CA PRO A 15 -12.749 0.928 7.645 1.00 0.00 C ATOM 181 C PRO A 15 -11.356 1.064 8.281 1.00 0.00 C ATOM 182 O PRO A 15 -10.380 1.314 7.569 1.00 0.00 O ATOM 183 CB PRO A 15 -13.097 -0.547 7.431 1.00 0.00 C ATOM 184 CG PRO A 15 -12.666 -0.816 5.996 1.00 0.00 C ATOM 185 CD PRO A 15 -12.839 0.517 5.285 1.00 0.00 C ATOM 0 HA PRO A 15 -13.459 1.411 8.316 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.568 -1.189 8.135 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.162 -0.731 7.570 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.632 -1.158 5.951 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.279 -1.592 5.537 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.062 0.662 4.534 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.797 0.561 4.766 1.00 0.00 H new ATOM 193 N PRO A 16 -11.236 0.843 9.600 1.00 0.00 N ATOM 194 CA PRO A 16 -9.971 0.948 10.295 1.00 0.00 C ATOM 195 C PRO A 16 -9.063 -0.186 9.821 1.00 0.00 C ATOM 196 O PRO A 16 -9.418 -1.372 9.890 1.00 0.00 O ATOM 197 CB PRO A 16 -10.305 0.907 11.785 1.00 0.00 C ATOM 198 CG PRO A 16 -11.610 0.122 11.834 1.00 0.00 C ATOM 199 CD PRO A 16 -12.302 0.527 10.533 1.00 0.00 C ATOM 0 HA PRO A 16 -9.425 1.869 10.092 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.519 0.416 12.359 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.423 1.909 12.198 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.433 -0.953 11.880 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.207 0.385 12.708 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -12.926 -0.282 10.154 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.954 1.387 10.688 1.00 0.00 H new ATOM 207 N GLY A 17 -7.889 0.193 9.329 1.00 0.00 N ATOM 208 CA GLY A 17 -6.882 -0.710 8.807 1.00 0.00 C ATOM 209 C GLY A 17 -6.756 -0.600 7.289 1.00 0.00 C ATOM 210 O GLY A 17 -5.809 -1.145 6.717 1.00 0.00 O ATOM 0 H GLY A 17 -7.607 1.172 9.283 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.920 -0.488 9.269 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.137 -1.735 9.078 1.00 0.00 H new ATOM 214 N TRP A 18 -7.694 0.074 6.615 1.00 0.00 N ATOM 215 CA TRP A 18 -7.645 0.253 5.177 1.00 0.00 C ATOM 216 C TRP A 18 -7.203 1.678 4.880 1.00 0.00 C ATOM 217 O TRP A 18 -7.466 2.608 5.642 1.00 0.00 O ATOM 218 CB TRP A 18 -8.995 -0.078 4.545 1.00 0.00 C ATOM 219 CG TRP A 18 -9.195 -1.539 4.295 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.624 -2.441 5.202 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.914 -2.300 3.084 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.665 -3.694 4.632 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.199 -3.674 3.335 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.451 -1.960 1.795 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -9.023 -4.661 2.352 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.285 -2.933 0.792 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.566 -4.284 1.076 1.00 0.00 C ATOM 0 H TRP A 18 -8.504 0.507 7.059 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.922 -0.434 4.736 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.791 0.283 5.197 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.087 0.460 3.601 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.895 -2.214 6.223 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.998 -4.531 5.110 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -8.219 -0.929 1.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.236 -5.697 2.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.944 -2.645 -0.191 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.430 -5.034 0.311 1.00 0.00 H new ATOM 238 N GLU A 19 -6.545 1.851 3.738 1.00 0.00 N ATOM 239 CA GLU A 19 -6.036 3.135 3.275 1.00 0.00 C ATOM 240 C GLU A 19 -6.177 3.196 1.747 1.00 0.00 C ATOM 241 O GLU A 19 -6.246 2.144 1.094 1.00 0.00 O ATOM 242 CB GLU A 19 -4.563 3.198 3.707 1.00 0.00 C ATOM 243 CG GLU A 19 -3.946 4.596 3.706 1.00 0.00 C ATOM 244 CD GLU A 19 -4.527 5.501 4.785 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.796 5.020 5.907 1.00 0.00 O ATOM 246 OE2 GLU A 19 -4.692 6.706 4.503 1.00 0.00 O ATOM 0 H GLU A 19 -6.347 1.084 3.095 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.582 3.980 3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.477 2.780 4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.979 2.559 3.045 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.869 4.512 3.850 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.102 5.056 2.730 1.00 0.00 H new ATOM 253 N ARG A 20 -6.225 4.401 1.170 1.00 0.00 N ATOM 254 CA ARG A 20 -6.339 4.652 -0.264 1.00 0.00 C ATOM 255 C ARG A 20 -5.066 5.359 -0.695 1.00 0.00 C ATOM 256 O ARG A 20 -4.712 6.382 -0.113 1.00 0.00 O ATOM 257 CB ARG A 20 -7.571 5.527 -0.564 1.00 0.00 C ATOM 258 CG ARG A 20 -7.688 5.904 -2.053 1.00 0.00 C ATOM 259 CD ARG A 20 -9.032 6.571 -2.383 1.00 0.00 C ATOM 260 NE ARG A 20 -9.210 7.864 -1.695 1.00 0.00 N ATOM 261 CZ ARG A 20 -10.339 8.321 -1.134 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.460 7.602 -1.137 1.00 0.00 N ATOM 263 NH2 ARG A 20 -10.339 9.519 -0.574 1.00 0.00 N ATOM 0 H ARG A 20 -6.183 5.262 1.715 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.466 3.717 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.472 4.996 -0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.519 6.437 0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.875 6.579 -2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.571 5.008 -2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.102 6.724 -3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.844 5.900 -2.103 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.392 8.471 -1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.473 6.680 -1.573 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.305 7.973 -0.703 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.488 10.081 -0.573 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.190 9.881 -0.143 1.00 0.00 H new ATOM 277 N VAL A 21 -4.336 4.787 -1.643 1.00 0.00 N ATOM 278 CA VAL A 21 -3.120 5.379 -2.168 1.00 0.00 C ATOM 279 C VAL A 21 -3.547 6.120 -3.419 1.00 0.00 C ATOM 280 O VAL A 21 -4.184 5.517 -4.282 1.00 0.00 O ATOM 281 CB VAL A 21 -2.063 4.324 -2.539 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.809 5.019 -3.093 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.651 3.488 -1.330 1.00 0.00 C ATOM 0 H VAL A 21 -4.576 3.892 -2.070 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.659 6.022 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.507 3.667 -3.287 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.063 4.269 -3.355 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.073 5.593 -3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.400 5.689 -2.337 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.904 2.755 -1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.231 4.139 -0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.524 2.972 -0.930 1.00 0.00 H new ATOM 293 N GLU A 22 -3.198 7.395 -3.519 1.00 0.00 N ATOM 294 CA GLU A 22 -3.487 8.248 -4.656 1.00 0.00 C ATOM 295 C GLU A 22 -2.117 8.769 -5.091 1.00 0.00 C ATOM 296 O GLU A 22 -1.419 9.419 -4.307 1.00 0.00 O ATOM 297 CB GLU A 22 -4.547 9.310 -4.316 1.00 0.00 C ATOM 298 CG GLU A 22 -4.169 10.277 -3.186 1.00 0.00 C ATOM 299 CD GLU A 22 -5.402 11.011 -2.661 1.00 0.00 C ATOM 300 OE1 GLU A 22 -5.765 12.063 -3.239 1.00 0.00 O ATOM 301 OE2 GLU A 22 -6.003 10.561 -1.661 1.00 0.00 O ATOM 0 H GLU A 22 -2.687 7.879 -2.781 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.959 7.733 -5.493 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.756 9.891 -5.214 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.472 8.802 -4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.696 9.726 -2.373 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.438 10.999 -3.549 1.00 0.00 H new ATOM 308 N SER A 23 -1.699 8.406 -6.302 1.00 0.00 N ATOM 309 CA SER A 23 -0.416 8.781 -6.888 1.00 0.00 C ATOM 310 C SER A 23 -0.548 9.109 -8.377 1.00 0.00 C ATOM 311 O SER A 23 -1.426 8.578 -9.049 1.00 0.00 O ATOM 312 CB SER A 23 0.522 7.583 -6.740 1.00 0.00 C ATOM 313 OG SER A 23 0.924 7.377 -5.400 1.00 0.00 O ATOM 0 H SER A 23 -2.263 7.824 -6.921 1.00 0.00 H new ATOM 0 HA SER A 23 -0.039 9.668 -6.379 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.024 6.687 -7.109 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.404 7.736 -7.362 1.00 0.00 H new ATOM 0 HG SER A 23 1.409 6.528 -5.331 1.00 0.00 H new ATOM 319 N SER A 24 0.348 9.917 -8.940 1.00 0.00 N ATOM 320 CA SER A 24 0.309 10.282 -10.354 1.00 0.00 C ATOM 321 C SER A 24 0.817 9.162 -11.276 1.00 0.00 C ATOM 322 O SER A 24 0.489 9.162 -12.461 1.00 0.00 O ATOM 323 CB SER A 24 1.148 11.544 -10.563 1.00 0.00 C ATOM 324 OG SER A 24 0.679 12.606 -9.743 1.00 0.00 O ATOM 0 H SER A 24 1.123 10.338 -8.427 1.00 0.00 H new ATOM 0 HA SER A 24 -0.733 10.459 -10.620 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.192 11.334 -10.331 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.108 11.843 -11.610 1.00 0.00 H new ATOM 0 HG SER A 24 1.231 13.402 -9.892 1.00 0.00 H new ATOM 330 N GLU A 25 1.594 8.201 -10.757 1.00 0.00 N ATOM 331 CA GLU A 25 2.126 7.105 -11.565 1.00 0.00 C ATOM 332 C GLU A 25 1.099 5.975 -11.722 1.00 0.00 C ATOM 333 O GLU A 25 0.773 5.560 -12.832 1.00 0.00 O ATOM 334 CB GLU A 25 3.406 6.548 -10.899 1.00 0.00 C ATOM 335 CG GLU A 25 4.225 5.597 -11.788 1.00 0.00 C ATOM 336 CD GLU A 25 5.186 6.349 -12.710 1.00 0.00 C ATOM 337 OE1 GLU A 25 4.739 6.911 -13.738 1.00 0.00 O ATOM 338 OE2 GLU A 25 6.382 6.479 -12.358 1.00 0.00 O ATOM 0 H GLU A 25 1.867 8.165 -9.775 1.00 0.00 H new ATOM 0 HA GLU A 25 2.357 7.495 -12.556 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.040 7.384 -10.603 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.126 6.021 -9.987 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.791 4.911 -11.158 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.547 4.991 -12.389 1.00 0.00 H new ATOM 345 N PHE A 26 0.577 5.480 -10.595 1.00 0.00 N ATOM 346 CA PHE A 26 -0.372 4.369 -10.526 1.00 0.00 C ATOM 347 C PHE A 26 -1.838 4.785 -10.501 1.00 0.00 C ATOM 348 O PHE A 26 -2.723 3.944 -10.659 1.00 0.00 O ATOM 349 CB PHE A 26 -0.042 3.547 -9.276 1.00 0.00 C ATOM 350 CG PHE A 26 1.419 3.159 -9.172 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.943 2.155 -10.007 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.256 3.806 -8.245 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.295 1.787 -9.904 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.611 3.443 -8.150 1.00 0.00 C ATOM 355 CZ PHE A 26 4.134 2.439 -8.985 1.00 0.00 C ATOM 0 H PHE A 26 0.813 5.856 -9.676 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.258 3.790 -11.443 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.321 4.119 -8.391 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.650 2.642 -9.275 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.305 1.666 -10.728 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.858 4.581 -7.607 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.690 1.002 -10.532 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.252 3.936 -7.434 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.178 2.170 -8.920 1.00 0.00 H new ATOM 365 N GLY A 27 -2.103 6.066 -10.301 1.00 0.00 N ATOM 366 CA GLY A 27 -3.430 6.627 -10.247 1.00 0.00 C ATOM 367 C GLY A 27 -3.952 6.433 -8.838 1.00 0.00 C ATOM 368 O GLY A 27 -3.706 7.267 -7.965 1.00 0.00 O ATOM 0 H GLY A 27 -1.370 6.762 -10.168 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.409 7.686 -10.505 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.083 6.136 -10.968 1.00 0.00 H new ATOM 372 N THR A 28 -4.640 5.322 -8.592 1.00 0.00 N ATOM 373 CA THR A 28 -5.193 5.041 -7.271 1.00 0.00 C ATOM 374 C THR A 28 -5.398 3.543 -7.047 1.00 0.00 C ATOM 375 O THR A 28 -5.673 2.794 -7.990 1.00 0.00 O ATOM 376 CB THR A 28 -6.563 5.753 -7.091 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.607 7.019 -7.720 1.00 0.00 O ATOM 378 CG2 THR A 28 -6.966 5.979 -5.627 1.00 0.00 C ATOM 0 H THR A 28 -4.828 4.602 -9.290 1.00 0.00 H new ATOM 0 HA THR A 28 -4.472 5.414 -6.543 1.00 0.00 H new ATOM 0 HB THR A 28 -7.261 5.059 -7.558 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.488 7.424 -7.579 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.933 6.481 -5.589 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.035 5.019 -5.116 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.216 6.599 -5.135 1.00 0.00 H new ATOM 386 N TYR A 29 -5.251 3.103 -5.797 1.00 0.00 N ATOM 387 CA TYR A 29 -5.473 1.728 -5.342 1.00 0.00 C ATOM 388 C TYR A 29 -5.659 1.754 -3.813 1.00 0.00 C ATOM 389 O TYR A 29 -5.593 2.826 -3.211 1.00 0.00 O ATOM 390 CB TYR A 29 -4.375 0.769 -5.814 1.00 0.00 C ATOM 391 CG TYR A 29 -3.012 1.056 -5.242 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.210 2.070 -5.796 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.574 0.343 -4.117 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.958 2.363 -5.236 1.00 0.00 C ATOM 395 CE2 TYR A 29 -1.318 0.617 -3.567 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.489 1.608 -4.134 1.00 0.00 C ATOM 397 OH TYR A 29 0.737 1.822 -3.591 1.00 0.00 O ATOM 0 H TYR A 29 -4.961 3.722 -5.040 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.380 1.328 -5.796 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.660 -0.249 -5.549 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.316 0.811 -6.902 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.559 2.624 -6.655 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.205 -0.415 -3.677 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.355 3.161 -5.643 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.980 0.066 -2.702 1.00 0.00 H new ATOM 0 HH TYR A 29 0.875 1.205 -2.842 1.00 0.00 H new ATOM 407 N TYR A 30 -5.885 0.609 -3.161 1.00 0.00 N ATOM 408 CA TYR A 30 -6.089 0.516 -1.720 1.00 0.00 C ATOM 409 C TYR A 30 -5.114 -0.480 -1.109 1.00 0.00 C ATOM 410 O TYR A 30 -4.609 -1.367 -1.805 1.00 0.00 O ATOM 411 CB TYR A 30 -7.533 0.071 -1.445 1.00 0.00 C ATOM 412 CG TYR A 30 -8.579 0.961 -2.079 1.00 0.00 C ATOM 413 CD1 TYR A 30 -9.048 2.097 -1.397 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.034 0.679 -3.380 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.968 2.957 -2.021 1.00 0.00 C ATOM 416 CE2 TYR A 30 -9.939 1.542 -4.015 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.405 2.688 -3.337 1.00 0.00 C ATOM 418 OH TYR A 30 -11.247 3.551 -3.961 1.00 0.00 O ATOM 0 H TYR A 30 -5.931 -0.294 -3.633 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.912 1.492 -1.268 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.665 -0.947 -1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.696 0.045 -0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.702 2.309 -0.396 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.685 -0.206 -3.892 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.341 3.823 -1.494 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.278 1.330 -5.018 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.449 3.218 -4.860 1.00 0.00 H new ATOM 428 N VAL A 31 -4.874 -0.366 0.196 1.00 0.00 N ATOM 429 CA VAL A 31 -3.982 -1.237 0.952 1.00 0.00 C ATOM 430 C VAL A 31 -4.722 -1.697 2.207 1.00 0.00 C ATOM 431 O VAL A 31 -5.574 -0.984 2.744 1.00 0.00 O ATOM 432 CB VAL A 31 -2.641 -0.531 1.273 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.684 -1.439 2.068 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.897 -0.126 -0.007 1.00 0.00 C ATOM 0 H VAL A 31 -5.308 0.356 0.771 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.714 -2.111 0.359 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.911 0.346 1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.757 -0.902 2.270 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.152 -1.724 3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.465 -2.335 1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.961 0.366 0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.685 -1.015 -0.601 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.516 0.558 -0.587 1.00 0.00 H new ATOM 444 N ASP A 32 -4.516 -2.964 2.553 1.00 0.00 N ATOM 445 CA ASP A 32 -5.051 -3.657 3.713 1.00 0.00 C ATOM 446 C ASP A 32 -3.940 -3.928 4.694 1.00 0.00 C ATOM 447 O ASP A 32 -3.025 -4.678 4.355 1.00 0.00 O ATOM 448 CB ASP A 32 -5.643 -5.011 3.317 1.00 0.00 C ATOM 449 CG ASP A 32 -6.112 -5.761 4.564 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.533 -5.114 5.546 1.00 0.00 O ATOM 451 OD2 ASP A 32 -5.944 -6.996 4.589 1.00 0.00 O ATOM 0 H ASP A 32 -3.927 -3.575 1.987 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.824 -3.024 4.150 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.480 -4.866 2.634 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.897 -5.602 2.786 1.00 0.00 H new ATOM 456 N HIS A 33 -4.011 -3.372 5.894 1.00 0.00 N ATOM 457 CA HIS A 33 -2.992 -3.622 6.890 1.00 0.00 C ATOM 458 C HIS A 33 -3.237 -4.946 7.629 1.00 0.00 C ATOM 459 O HIS A 33 -2.308 -5.450 8.264 1.00 0.00 O ATOM 460 CB HIS A 33 -2.929 -2.448 7.865 1.00 0.00 C ATOM 461 CG HIS A 33 -2.037 -1.341 7.376 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.636 -1.364 7.371 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.472 -0.225 6.735 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.272 -0.244 6.724 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.350 0.444 6.322 1.00 0.00 N ATOM 0 H HIS A 33 -4.760 -2.749 6.196 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.030 -3.715 6.386 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.934 -2.057 8.024 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.568 -2.801 8.831 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.498 0.075 6.582 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.750 0.060 6.551 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.337 1.318 5.797 1.00 0.00 H new ATOM 473 N THR A 34 -4.419 -5.564 7.529 1.00 0.00 N ATOM 474 CA THR A 34 -4.730 -6.806 8.225 1.00 0.00 C ATOM 475 C THR A 34 -3.955 -7.963 7.611 1.00 0.00 C ATOM 476 O THR A 34 -3.308 -8.717 8.341 1.00 0.00 O ATOM 477 CB THR A 34 -6.256 -7.030 8.198 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.872 -5.981 8.917 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.726 -8.336 8.834 1.00 0.00 C ATOM 0 H THR A 34 -5.187 -5.210 6.959 1.00 0.00 H new ATOM 0 HA THR A 34 -4.420 -6.744 9.268 1.00 0.00 H new ATOM 0 HB THR A 34 -6.530 -7.066 7.144 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.844 -6.106 8.909 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.812 -8.403 8.767 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.277 -9.179 8.309 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.425 -8.360 9.881 1.00 0.00 H new ATOM 487 N ASN A 35 -3.976 -8.074 6.283 1.00 0.00 N ATOM 488 CA ASN A 35 -3.317 -9.126 5.515 1.00 0.00 C ATOM 489 C ASN A 35 -2.097 -8.601 4.762 1.00 0.00 C ATOM 490 O ASN A 35 -1.378 -9.380 4.133 1.00 0.00 O ATOM 491 CB ASN A 35 -4.299 -9.708 4.489 1.00 0.00 C ATOM 492 CG ASN A 35 -5.539 -10.357 5.094 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.575 -11.564 5.326 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.594 -9.592 5.303 1.00 0.00 N ATOM 0 H ASN A 35 -4.472 -7.407 5.692 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.992 -9.889 6.222 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.614 -8.911 3.815 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.776 -10.449 3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.457 -10.000 5.663 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.546 -8.593 5.105 1.00 0.00 H new ATOM 501 N LYS A 36 -1.833 -7.293 4.833 1.00 0.00 N ATOM 502 CA LYS A 36 -0.726 -6.613 4.165 1.00 0.00 C ATOM 503 C LYS A 36 -0.792 -6.857 2.667 1.00 0.00 C ATOM 504 O LYS A 36 0.175 -7.335 2.066 1.00 0.00 O ATOM 505 CB LYS A 36 0.622 -6.930 4.840 1.00 0.00 C ATOM 506 CG LYS A 36 0.670 -6.362 6.266 1.00 0.00 C ATOM 507 CD LYS A 36 0.853 -4.843 6.347 1.00 0.00 C ATOM 508 CE LYS A 36 0.491 -4.216 7.701 1.00 0.00 C ATOM 509 NZ LYS A 36 0.500 -5.133 8.858 1.00 0.00 N ATOM 0 H LYS A 36 -2.410 -6.655 5.381 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.822 -5.534 4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.773 -8.009 4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.436 -6.510 4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.253 -6.631 6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.487 -6.841 6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.892 -4.605 6.120 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.243 -4.377 5.573 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.188 -3.402 7.901 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.502 -3.773 7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.666 -4.591 9.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.417 -5.620 8.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.257 -5.836 8.738 1.00 0.00 H new ATOM 523 N ARG A 37 -1.949 -6.570 2.062 1.00 0.00 N ATOM 524 CA ARG A 37 -2.163 -6.734 0.628 1.00 0.00 C ATOM 525 C ARG A 37 -2.540 -5.396 0.028 1.00 0.00 C ATOM 526 O ARG A 37 -2.900 -4.463 0.746 1.00 0.00 O ATOM 527 CB ARG A 37 -3.276 -7.750 0.339 1.00 0.00 C ATOM 528 CG ARG A 37 -2.869 -9.212 0.567 1.00 0.00 C ATOM 529 CD ARG A 37 -3.809 -10.124 -0.234 1.00 0.00 C ATOM 530 NE ARG A 37 -5.215 -9.947 0.168 1.00 0.00 N ATOM 531 CZ ARG A 37 -5.830 -10.561 1.182 1.00 0.00 C ATOM 532 NH1 ARG A 37 -5.194 -11.493 1.890 1.00 0.00 N ATOM 533 NH2 ARG A 37 -7.079 -10.212 1.469 1.00 0.00 N ATOM 0 H ARG A 37 -2.766 -6.216 2.560 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.240 -7.107 0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.134 -7.521 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.601 -7.632 -0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.836 -9.368 0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.921 -9.456 1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.705 -9.909 -1.298 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.517 -11.164 -0.089 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.772 -9.293 -0.381 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.232 -11.741 1.659 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.669 -11.958 2.663 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.546 -9.490 0.920 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.571 -10.666 2.239 1.00 0.00 H new ATOM 547 N ALA A 38 -2.480 -5.311 -1.294 1.00 0.00 N ATOM 548 CA ALA A 38 -2.818 -4.135 -2.073 1.00 0.00 C ATOM 549 C ALA A 38 -3.846 -4.575 -3.116 1.00 0.00 C ATOM 550 O ALA A 38 -3.710 -5.677 -3.659 1.00 0.00 O ATOM 551 CB ALA A 38 -1.543 -3.598 -2.731 1.00 0.00 C ATOM 0 H ALA A 38 -2.181 -6.095 -1.874 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.237 -3.337 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.783 -2.713 -3.320 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.819 -3.335 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.119 -4.363 -3.381 1.00 0.00 H new ATOM 557 N GLN A 39 -4.889 -3.787 -3.373 1.00 0.00 N ATOM 558 CA GLN A 39 -5.891 -4.125 -4.377 1.00 0.00 C ATOM 559 C GLN A 39 -6.503 -2.863 -4.969 1.00 0.00 C ATOM 560 O GLN A 39 -6.666 -1.853 -4.289 1.00 0.00 O ATOM 561 CB GLN A 39 -6.961 -5.094 -3.846 1.00 0.00 C ATOM 562 CG GLN A 39 -7.930 -4.531 -2.798 1.00 0.00 C ATOM 563 CD GLN A 39 -8.993 -5.561 -2.409 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.888 -6.750 -2.718 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.056 -5.140 -1.752 1.00 0.00 N ATOM 0 H GLN A 39 -5.061 -2.903 -2.894 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.381 -4.660 -5.178 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.545 -5.455 -4.692 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.456 -5.958 -3.415 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.373 -4.228 -1.911 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.414 -3.637 -3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.141 -4.156 -1.497 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.793 -5.798 -1.499 1.00 0.00 H new ATOM 574 N TYR A 40 -6.951 -2.956 -6.216 1.00 0.00 N ATOM 575 CA TYR A 40 -7.549 -1.851 -6.957 1.00 0.00 C ATOM 576 C TYR A 40 -9.042 -1.634 -6.663 1.00 0.00 C ATOM 577 O TYR A 40 -9.687 -0.862 -7.371 1.00 0.00 O ATOM 578 CB TYR A 40 -7.328 -2.106 -8.454 1.00 0.00 C ATOM 579 CG TYR A 40 -5.891 -2.398 -8.846 1.00 0.00 C ATOM 580 CD1 TYR A 40 -4.988 -1.341 -9.059 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.457 -3.729 -8.995 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.675 -1.610 -9.485 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.136 -4.006 -9.389 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.258 -2.942 -9.689 1.00 0.00 C ATOM 585 OH TYR A 40 -2.019 -3.224 -10.167 1.00 0.00 O ATOM 0 H TYR A 40 -6.908 -3.822 -6.753 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.059 -0.933 -6.633 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.951 -2.946 -8.761 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.672 -1.234 -9.011 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.303 -0.321 -8.895 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.143 -4.542 -8.806 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.986 -0.796 -9.656 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.795 -5.028 -9.462 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.393 -2.524 -9.886 1.00 0.00 H new ATOM 595 N ARG A 41 -9.643 -2.314 -5.675 1.00 0.00 N ATOM 596 CA ARG A 41 -11.070 -2.163 -5.365 1.00 0.00 C ATOM 597 C ARG A 41 -11.333 -1.823 -3.912 1.00 0.00 C ATOM 598 O ARG A 41 -10.554 -2.185 -3.028 1.00 0.00 O ATOM 599 CB ARG A 41 -11.896 -3.391 -5.792 1.00 0.00 C ATOM 600 CG ARG A 41 -11.409 -4.725 -5.205 1.00 0.00 C ATOM 601 CD ARG A 41 -10.453 -5.399 -6.188 1.00 0.00 C ATOM 602 NE ARG A 41 -9.823 -6.599 -5.631 1.00 0.00 N ATOM 603 CZ ARG A 41 -9.200 -7.513 -6.380 1.00 0.00 C ATOM 604 NH1 ARG A 41 -9.125 -7.376 -7.703 1.00 0.00 N ATOM 605 NH2 ARG A 41 -8.653 -8.570 -5.793 1.00 0.00 N ATOM 0 H ARG A 41 -9.157 -2.979 -5.073 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.401 -1.311 -5.959 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.933 -3.236 -5.495 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.883 -3.461 -6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.906 -4.553 -4.253 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.259 -5.377 -5.004 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.998 -5.667 -7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.679 -4.689 -6.480 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.862 -6.743 -4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.546 -6.565 -8.156 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.646 -8.082 -8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.711 -8.678 -4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.175 -9.275 -6.354 1.00 0.00 H new ATOM 619 N HIS A 42 -12.464 -1.151 -3.705 1.00 0.00 N ATOM 620 CA HIS A 42 -12.929 -0.710 -2.403 1.00 0.00 C ATOM 621 C HIS A 42 -13.177 -1.933 -1.511 1.00 0.00 C ATOM 622 O HIS A 42 -13.711 -2.934 -2.011 1.00 0.00 O ATOM 623 CB HIS A 42 -14.208 0.121 -2.576 1.00 0.00 C ATOM 624 CG HIS A 42 -14.361 1.190 -1.526 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.158 1.107 -0.384 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.737 2.402 -1.551 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.967 2.268 0.268 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.139 3.072 -0.421 1.00 0.00 N ATOM 0 H HIS A 42 -13.096 -0.894 -4.463 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.175 -0.085 -1.924 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.202 0.586 -3.562 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.073 -0.542 -2.541 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.060 2.764 -2.310 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.418 2.520 1.217 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -13.858 4.015 -0.152 1.00 0.00 H new ATOM 636 N PRO A 43 -12.822 -1.879 -0.217 1.00 0.00 N ATOM 637 CA PRO A 43 -13.007 -2.987 0.710 1.00 0.00 C ATOM 638 C PRO A 43 -14.472 -3.307 1.038 1.00 0.00 C ATOM 639 O PRO A 43 -15.410 -2.660 0.558 1.00 0.00 O ATOM 640 CB PRO A 43 -12.195 -2.601 1.947 1.00 0.00 C ATOM 641 CG PRO A 43 -12.149 -1.084 1.933 1.00 0.00 C ATOM 642 CD PRO A 43 -12.176 -0.754 0.446 1.00 0.00 C ATOM 0 HA PRO A 43 -12.663 -3.920 0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.664 -2.973 2.858 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.192 -3.026 1.909 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -13.000 -0.650 2.458 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.248 -0.703 2.415 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.724 0.170 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.166 -0.606 0.063 1.00 0.00 H new ATOM 871 N LEU B 14 13.351 4.683 -4.431 1.00 0.00 N ATOM 872 CA LEU B 14 12.710 3.382 -4.607 1.00 0.00 C ATOM 873 C LEU B 14 12.819 2.861 -6.039 1.00 0.00 C ATOM 874 O LEU B 14 12.968 3.650 -6.975 1.00 0.00 O ATOM 875 CB LEU B 14 11.206 3.476 -4.280 1.00 0.00 C ATOM 876 CG LEU B 14 10.842 3.494 -2.790 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.322 3.615 -2.688 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.236 2.203 -2.069 1.00 0.00 C ATOM 0 HA LEU B 14 13.229 2.701 -3.932 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.810 4.381 -4.741 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.699 2.632 -4.747 1.00 0.00 H new ATOM 0 HG LEU B 14 11.376 4.324 -2.327 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.028 3.631 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU B 14 8.997 4.537 -3.170 1.00 0.00 H new ATOM 0 HD13 LEU B 14 8.855 2.763 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU B 14 10.954 2.273 -1.018 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.721 1.359 -2.527 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.313 2.057 -2.147 1.00 0.00 H new ATOM 890 N PRO B 15 12.754 1.533 -6.242 1.00 0.00 N ATOM 891 CA PRO B 15 12.804 0.989 -7.582 1.00 0.00 C ATOM 892 C PRO B 15 11.496 1.337 -8.306 1.00 0.00 C ATOM 893 O PRO B 15 10.468 1.565 -7.658 1.00 0.00 O ATOM 894 CB PRO B 15 12.941 -0.525 -7.438 1.00 0.00 C ATOM 895 CG PRO B 15 12.482 -0.830 -6.015 1.00 0.00 C ATOM 896 CD PRO B 15 12.592 0.483 -5.249 1.00 0.00 C ATOM 0 HA PRO B 15 13.637 1.395 -8.155 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.327 -1.048 -8.171 1.00 0.00 H new ATOM 0 HB3 PRO B 15 13.971 -0.845 -7.598 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.458 -1.202 -6.007 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.105 -1.600 -5.561 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.701 0.655 -4.646 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.441 0.462 -4.565 1.00 0.00 H new ATOM 904 N PRO B 16 11.511 1.377 -9.644 1.00 0.00 N ATOM 905 CA PRO B 16 10.312 1.662 -10.405 1.00 0.00 C ATOM 906 C PRO B 16 9.372 0.484 -10.138 1.00 0.00 C ATOM 907 O PRO B 16 9.811 -0.668 -10.039 1.00 0.00 O ATOM 908 CB PRO B 16 10.760 1.811 -11.859 1.00 0.00 C ATOM 909 CG PRO B 16 12.089 1.068 -11.923 1.00 0.00 C ATOM 910 CD PRO B 16 12.648 1.121 -10.504 1.00 0.00 C ATOM 0 HA PRO B 16 9.779 2.576 -10.141 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.031 1.381 -12.546 1.00 0.00 H new ATOM 0 HB3 PRO B 16 10.877 2.859 -12.134 1.00 0.00 H new ATOM 0 HG2 PRO B 16 11.949 0.038 -12.252 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.770 1.540 -12.632 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.135 0.182 -10.240 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.397 1.907 -10.407 1.00 0.00 H new ATOM 918 N GLY B 17 8.087 0.774 -9.975 1.00 0.00 N ATOM 919 CA GLY B 17 7.085 -0.236 -9.687 1.00 0.00 C ATOM 920 C GLY B 17 6.834 -0.385 -8.185 1.00 0.00 C ATOM 921 O GLY B 17 5.997 -1.204 -7.805 1.00 0.00 O ATOM 0 H GLY B 17 7.713 1.721 -10.040 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.152 0.027 -10.186 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.407 -1.193 -10.097 1.00 0.00 H new ATOM 925 N TRP B 18 7.563 0.318 -7.314 1.00 0.00 N ATOM 926 CA TRP B 18 7.337 0.289 -5.871 1.00 0.00 C ATOM 927 C TRP B 18 6.701 1.626 -5.503 1.00 0.00 C ATOM 928 O TRP B 18 6.670 2.550 -6.317 1.00 0.00 O ATOM 929 CB TRP B 18 8.628 0.032 -5.090 1.00 0.00 C ATOM 930 CG TRP B 18 8.812 -1.408 -4.753 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.285 -2.342 -5.601 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.534 -2.099 -3.498 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.316 -3.565 -4.965 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.877 -3.472 -3.661 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.064 -1.700 -2.228 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.797 -4.387 -2.599 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.983 -2.611 -1.156 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.382 -3.945 -1.332 1.00 0.00 C ATOM 0 H TRP B 18 8.332 0.927 -7.595 1.00 0.00 H new ATOM 0 HA TRP B 18 6.678 -0.537 -5.603 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.479 0.376 -5.677 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.616 0.619 -4.171 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.592 -2.161 -6.620 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.625 -4.432 -5.405 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.760 -0.675 -2.075 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.053 -5.424 -2.755 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.613 -2.282 -0.196 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.370 -4.629 -0.496 1.00 0.00 H new ATOM 949 N GLU B 19 6.172 1.743 -4.289 1.00 0.00 N ATOM 950 CA GLU B 19 5.547 2.967 -3.812 1.00 0.00 C ATOM 951 C GLU B 19 5.846 3.126 -2.324 1.00 0.00 C ATOM 952 O GLU B 19 6.100 2.130 -1.635 1.00 0.00 O ATOM 953 CB GLU B 19 4.029 2.880 -4.074 1.00 0.00 C ATOM 954 CG GLU B 19 3.235 4.139 -3.689 1.00 0.00 C ATOM 955 CD GLU B 19 3.643 5.345 -4.532 1.00 0.00 C ATOM 956 OE1 GLU B 19 4.740 5.901 -4.291 1.00 0.00 O ATOM 957 OE2 GLU B 19 2.878 5.694 -5.461 1.00 0.00 O ATOM 0 H GLU B 19 6.166 0.985 -3.606 1.00 0.00 H new ATOM 0 HA GLU B 19 5.940 3.838 -4.336 1.00 0.00 H new ATOM 0 HB2 GLU B 19 3.868 2.676 -5.133 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.627 2.031 -3.521 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.169 3.950 -3.817 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.395 4.362 -2.634 1.00 0.00 H new ATOM 964 N ARG B 20 5.830 4.368 -1.841 1.00 0.00 N ATOM 965 CA ARG B 20 6.058 4.732 -0.450 1.00 0.00 C ATOM 966 C ARG B 20 4.780 5.413 0.010 1.00 0.00 C ATOM 967 O ARG B 20 4.257 6.282 -0.688 1.00 0.00 O ATOM 968 CB ARG B 20 7.249 5.692 -0.317 1.00 0.00 C ATOM 969 CG ARG B 20 7.636 5.926 1.155 1.00 0.00 C ATOM 970 CD ARG B 20 8.818 6.895 1.275 1.00 0.00 C ATOM 971 NE ARG B 20 8.467 8.211 0.721 1.00 0.00 N ATOM 972 CZ ARG B 20 7.803 9.191 1.337 1.00 0.00 C ATOM 973 NH1 ARG B 20 7.730 9.241 2.664 1.00 0.00 N ATOM 974 NH2 ARG B 20 7.213 10.110 0.590 1.00 0.00 N ATOM 0 H ARG B 20 5.650 5.178 -2.435 1.00 0.00 H new ATOM 0 HA ARG B 20 6.294 3.855 0.153 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.104 5.286 -0.857 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.001 6.645 -0.783 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.780 6.325 1.699 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.894 4.975 1.621 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.105 7.000 2.321 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.682 6.491 0.747 1.00 0.00 H new ATOM 0 HE ARG B 20 8.763 8.395 -0.238 1.00 0.00 H new ATOM 0 HH11 ARG B 20 8.186 8.523 3.227 1.00 0.00 H new ATOM 0 HH12 ARG B 20 7.218 9.997 3.118 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.273 10.057 -0.427 1.00 0.00 H new ATOM 0 HH22 ARG B 20 6.698 10.872 1.031 1.00 0.00 H new ATOM 988 N VAL B 21 4.278 5.038 1.174 1.00 0.00 N ATOM 989 CA VAL B 21 3.070 5.609 1.742 1.00 0.00 C ATOM 990 C VAL B 21 3.411 6.128 3.134 1.00 0.00 C ATOM 991 O VAL B 21 4.114 5.451 3.885 1.00 0.00 O ATOM 992 CB VAL B 21 1.967 4.539 1.804 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.689 5.141 2.403 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.647 3.944 0.420 1.00 0.00 C ATOM 0 H VAL B 21 4.704 4.319 1.758 1.00 0.00 H new ATOM 0 HA VAL B 21 2.699 6.429 1.126 1.00 0.00 H new ATOM 0 HB VAL B 21 2.339 3.732 2.435 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.088 4.378 2.444 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.895 5.504 3.410 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.351 5.970 1.781 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.862 3.194 0.519 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.309 4.737 -0.248 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.543 3.480 0.008 1.00 0.00 H new ATOM 1004 N GLU B 22 2.921 7.316 3.476 1.00 0.00 N ATOM 1005 CA GLU B 22 3.092 7.969 4.762 1.00 0.00 C ATOM 1006 C GLU B 22 1.685 8.334 5.241 1.00 0.00 C ATOM 1007 O GLU B 22 0.856 8.794 4.448 1.00 0.00 O ATOM 1008 CB GLU B 22 4.107 9.117 4.715 1.00 0.00 C ATOM 1009 CG GLU B 22 3.804 10.284 3.760 1.00 0.00 C ATOM 1010 CD GLU B 22 4.963 11.289 3.681 1.00 0.00 C ATOM 1011 OE1 GLU B 22 6.096 10.977 4.129 1.00 0.00 O ATOM 1012 OE2 GLU B 22 4.759 12.418 3.181 1.00 0.00 O ATOM 0 H GLU B 22 2.366 7.875 2.828 1.00 0.00 H new ATOM 0 HA GLU B 22 3.551 7.311 5.500 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.206 9.522 5.722 1.00 0.00 H new ATOM 0 HB3 GLU B 22 5.076 8.700 4.442 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.598 9.891 2.764 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.902 10.798 4.093 1.00 0.00 H new ATOM 1019 N SER B 23 1.416 8.059 6.518 1.00 0.00 N ATOM 1020 CA SER B 23 0.155 8.263 7.225 1.00 0.00 C ATOM 1021 C SER B 23 0.416 8.518 8.715 1.00 0.00 C ATOM 1022 O SER B 23 1.561 8.437 9.165 1.00 0.00 O ATOM 1023 CB SER B 23 -0.668 6.963 7.129 1.00 0.00 C ATOM 1024 OG SER B 23 -0.606 6.343 5.857 1.00 0.00 O ATOM 0 H SER B 23 2.128 7.658 7.129 1.00 0.00 H new ATOM 0 HA SER B 23 -0.365 9.113 6.783 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.312 6.261 7.883 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.709 7.184 7.365 1.00 0.00 H new ATOM 0 HG SER B 23 -1.147 5.526 5.865 1.00 0.00 H new ATOM 1030 N SER B 24 -0.626 8.745 9.518 1.00 0.00 N ATOM 1031 CA SER B 24 -0.495 8.975 10.958 1.00 0.00 C ATOM 1032 C SER B 24 -1.061 7.807 11.772 1.00 0.00 C ATOM 1033 O SER B 24 -0.585 7.561 12.878 1.00 0.00 O ATOM 1034 CB SER B 24 -1.139 10.311 11.317 1.00 0.00 C ATOM 1035 OG SER B 24 -0.384 11.365 10.731 1.00 0.00 O ATOM 0 H SER B 24 -1.590 8.775 9.185 1.00 0.00 H new ATOM 0 HA SER B 24 0.562 9.028 11.218 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.168 10.341 10.958 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.176 10.432 12.400 1.00 0.00 H new ATOM 0 HG SER B 24 -0.794 12.226 10.957 1.00 0.00 H new ATOM 1041 N GLU B 25 -2.001 7.033 11.224 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.586 5.891 11.922 1.00 0.00 C ATOM 1043 C GLU B 25 -1.602 4.715 11.948 1.00 0.00 C ATOM 1044 O GLU B 25 -1.714 3.832 12.802 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.853 5.420 11.188 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.847 4.664 12.076 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.702 5.581 12.951 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -5.470 6.806 13.001 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -6.658 5.065 13.579 1.00 0.00 O ATOM 0 H GLU B 25 -2.375 7.181 10.287 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.823 6.206 12.938 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.354 6.287 10.757 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.561 4.776 10.358 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.502 4.063 11.445 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.298 3.973 12.716 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.658 4.702 10.995 1.00 0.00 N ATOM 1057 CA PHE B 26 0.349 3.666 10.825 1.00 0.00 C ATOM 1058 C PHE B 26 1.769 4.231 10.883 1.00 0.00 C ATOM 1059 O PHE B 26 2.562 3.723 11.677 1.00 0.00 O ATOM 1060 CB PHE B 26 0.090 2.888 9.520 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.361 2.503 9.280 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.030 1.667 10.195 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.059 3.010 8.165 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.389 1.362 10.013 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.414 2.688 7.977 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.082 1.878 8.906 1.00 0.00 C ATOM 0 H PHE B 26 -0.580 5.444 10.300 1.00 0.00 H new ATOM 0 HA PHE B 26 0.267 2.970 11.660 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.434 3.492 8.680 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.694 1.981 9.529 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.496 1.259 11.040 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.552 3.646 7.455 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.901 0.731 10.724 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -3.942 3.066 7.114 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.129 1.651 8.770 1.00 0.00 H new ATOM 1076 N GLY B 27 2.123 5.244 10.084 1.00 0.00 N ATOM 1077 CA GLY B 27 3.460 5.851 10.056 1.00 0.00 C ATOM 1078 C GLY B 27 3.960 5.910 8.618 1.00 0.00 C ATOM 1079 O GLY B 27 3.488 6.742 7.849 1.00 0.00 O ATOM 0 H GLY B 27 1.475 5.674 9.425 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.425 6.854 10.482 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.149 5.269 10.668 1.00 0.00 H new ATOM 1083 N THR B 28 4.884 5.041 8.208 1.00 0.00 N ATOM 1084 CA THR B 28 5.399 5.022 6.838 1.00 0.00 C ATOM 1085 C THR B 28 5.660 3.573 6.438 1.00 0.00 C ATOM 1086 O THR B 28 6.267 2.813 7.203 1.00 0.00 O ATOM 1087 CB THR B 28 6.681 5.871 6.674 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.583 7.120 7.334 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.038 6.144 5.209 1.00 0.00 C ATOM 0 H THR B 28 5.296 4.332 8.814 1.00 0.00 H new ATOM 0 HA THR B 28 4.651 5.469 6.183 1.00 0.00 H new ATOM 0 HB THR B 28 7.467 5.267 7.128 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.414 7.623 7.206 1.00 0.00 H new ATOM 0 HG21 THR B 28 7.947 6.744 5.162 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.200 5.198 4.692 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.221 6.684 4.730 1.00 0.00 H new ATOM 1097 N TYR B 29 5.174 3.169 5.269 1.00 0.00 N ATOM 1098 CA TYR B 29 5.356 1.833 4.726 1.00 0.00 C ATOM 1099 C TYR B 29 5.627 1.916 3.230 1.00 0.00 C ATOM 1100 O TYR B 29 5.576 2.980 2.617 1.00 0.00 O ATOM 1101 CB TYR B 29 4.187 0.905 5.081 1.00 0.00 C ATOM 1102 CG TYR B 29 2.805 1.370 4.685 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.082 2.168 5.586 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.216 0.963 3.469 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.760 2.525 5.298 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.887 1.330 3.176 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.147 2.094 4.108 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.179 2.339 3.951 1.00 0.00 O ATOM 0 H TYR B 29 4.629 3.779 4.660 1.00 0.00 H new ATOM 0 HA TYR B 29 6.230 1.378 5.192 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.367 -0.063 4.613 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.196 0.744 6.159 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.546 2.506 6.501 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.782 0.372 2.765 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.206 3.136 5.995 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.435 1.029 2.242 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.476 1.990 3.085 1.00 0.00 H new ATOM 1118 N TYR B 30 5.906 0.763 2.639 1.00 0.00 N ATOM 1119 CA TYR B 30 6.220 0.604 1.239 1.00 0.00 C ATOM 1120 C TYR B 30 5.295 -0.461 0.665 1.00 0.00 C ATOM 1121 O TYR B 30 4.992 -1.455 1.339 1.00 0.00 O ATOM 1122 CB TYR B 30 7.701 0.218 1.117 1.00 0.00 C ATOM 1123 CG TYR B 30 8.651 1.134 1.869 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.926 0.901 3.229 1.00 0.00 C ATOM 1125 CD2 TYR B 30 9.237 2.233 1.221 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.786 1.752 3.939 1.00 0.00 C ATOM 1127 CE2 TYR B 30 10.112 3.084 1.917 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.388 2.850 3.285 1.00 0.00 C ATOM 1129 OH TYR B 30 11.240 3.670 3.956 1.00 0.00 O ATOM 0 H TYR B 30 5.918 -0.120 3.149 1.00 0.00 H new ATOM 0 HA TYR B 30 6.067 1.525 0.676 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.830 -0.800 1.484 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.977 0.214 0.063 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.471 0.060 3.731 1.00 0.00 H new ATOM 0 HD2 TYR B 30 9.014 2.425 0.182 1.00 0.00 H new ATOM 0 HE1 TYR B 30 9.988 1.568 4.984 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.574 3.917 1.408 1.00 0.00 H new ATOM 0 HH TYR B 30 11.562 4.372 3.352 1.00 0.00 H new ATOM 1139 N VAL B 31 4.858 -0.265 -0.577 1.00 0.00 N ATOM 1140 CA VAL B 31 3.965 -1.186 -1.271 1.00 0.00 C ATOM 1141 C VAL B 31 4.647 -1.737 -2.520 1.00 0.00 C ATOM 1142 O VAL B 31 5.280 -1.011 -3.288 1.00 0.00 O ATOM 1143 CB VAL B 31 2.620 -0.512 -1.615 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.678 -1.499 -2.327 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.898 0.016 -0.366 1.00 0.00 C ATOM 0 H VAL B 31 5.118 0.548 -1.135 1.00 0.00 H new ATOM 0 HA VAL B 31 3.744 -2.020 -0.604 1.00 0.00 H new ATOM 0 HB VAL B 31 2.860 0.326 -2.269 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.737 -1.001 -2.559 1.00 0.00 H new ATOM 0 HG12 VAL B 31 2.143 -1.844 -3.250 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.486 -2.352 -1.677 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.957 0.481 -0.659 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.697 -0.811 0.315 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.527 0.753 0.134 1.00 0.00 H new ATOM 1155 N ASP B 32 4.507 -3.048 -2.694 1.00 0.00 N ATOM 1156 CA ASP B 32 5.023 -3.830 -3.804 1.00 0.00 C ATOM 1157 C ASP B 32 3.843 -4.044 -4.730 1.00 0.00 C ATOM 1158 O ASP B 32 2.939 -4.813 -4.404 1.00 0.00 O ATOM 1159 CB ASP B 32 5.567 -5.176 -3.293 1.00 0.00 C ATOM 1160 CG ASP B 32 6.173 -6.051 -4.391 1.00 0.00 C ATOM 1161 OD1 ASP B 32 5.712 -5.985 -5.545 1.00 0.00 O ATOM 1162 OD2 ASP B 32 7.050 -6.890 -4.073 1.00 0.00 O ATOM 0 H ASP B 32 4.000 -3.623 -2.022 1.00 0.00 H new ATOM 0 HA ASP B 32 5.845 -3.328 -4.315 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.324 -4.986 -2.532 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.759 -5.724 -2.809 1.00 0.00 H new ATOM 1167 N HIS B 33 3.794 -3.319 -5.845 1.00 0.00 N ATOM 1168 CA HIS B 33 2.708 -3.456 -6.807 1.00 0.00 C ATOM 1169 C HIS B 33 2.810 -4.762 -7.598 1.00 0.00 C ATOM 1170 O HIS B 33 1.799 -5.225 -8.123 1.00 0.00 O ATOM 1171 CB HIS B 33 2.756 -2.295 -7.803 1.00 0.00 C ATOM 1172 CG HIS B 33 1.853 -1.140 -7.481 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.483 -1.096 -7.757 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.272 0.091 -7.083 1.00 0.00 C ATOM 1175 CE1 HIS B 33 0.116 0.182 -7.547 1.00 0.00 C ATOM 1176 NE2 HIS B 33 1.166 0.903 -7.119 1.00 0.00 N ATOM 0 H HIS B 33 4.498 -2.628 -6.104 1.00 0.00 H new ATOM 0 HA HIS B 33 1.774 -3.455 -6.245 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.781 -1.929 -7.861 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.496 -2.674 -8.791 1.00 0.00 H new ATOM 0 HD2 HIS B 33 3.274 0.373 -6.796 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -0.879 0.572 -7.700 1.00 0.00 H new ATOM 0 HE2 HIS B 33 1.145 1.890 -6.863 1.00 0.00 H new ATOM 1184 N THR B 34 4.001 -5.338 -7.738 1.00 0.00 N ATOM 1185 CA THR B 34 4.262 -6.569 -8.476 1.00 0.00 C ATOM 1186 C THR B 34 3.699 -7.791 -7.750 1.00 0.00 C ATOM 1187 O THR B 34 3.133 -8.686 -8.381 1.00 0.00 O ATOM 1188 CB THR B 34 5.791 -6.683 -8.657 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.293 -5.449 -9.150 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.208 -7.836 -9.565 1.00 0.00 C ATOM 0 H THR B 34 4.845 -4.943 -7.323 1.00 0.00 H new ATOM 0 HA THR B 34 3.765 -6.536 -9.445 1.00 0.00 H new ATOM 0 HB THR B 34 6.222 -6.904 -7.680 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.264 -5.514 -9.266 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.295 -7.858 -9.649 1.00 0.00 H new ATOM 0 HG22 THR B 34 5.857 -8.777 -9.142 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.771 -7.697 -10.554 1.00 0.00 H new ATOM 1198 N ASN B 35 3.771 -7.808 -6.422 1.00 0.00 N ATOM 1199 CA ASN B 35 3.308 -8.910 -5.580 1.00 0.00 C ATOM 1200 C ASN B 35 2.140 -8.511 -4.683 1.00 0.00 C ATOM 1201 O ASN B 35 1.650 -9.341 -3.924 1.00 0.00 O ATOM 1202 CB ASN B 35 4.493 -9.428 -4.755 1.00 0.00 C ATOM 1203 CG ASN B 35 5.605 -9.965 -5.638 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.504 -11.062 -6.176 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.654 -9.189 -5.839 1.00 0.00 N ATOM 0 H ASN B 35 4.164 -7.034 -5.886 1.00 0.00 H new ATOM 0 HA ASN B 35 2.929 -9.704 -6.224 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.881 -8.623 -4.132 1.00 0.00 H new ATOM 0 HB3 ASN B 35 4.151 -10.215 -4.083 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.406 -9.498 -6.455 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.712 -8.281 -5.378 1.00 0.00 H new ATOM 1212 N LYS B 36 1.661 -7.268 -4.786 1.00 0.00 N ATOM 1213 CA LYS B 36 0.564 -6.690 -4.010 1.00 0.00 C ATOM 1214 C LYS B 36 0.767 -6.982 -2.527 1.00 0.00 C ATOM 1215 O LYS B 36 -0.043 -7.674 -1.903 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.798 -7.144 -4.564 1.00 0.00 C ATOM 1217 CG LYS B 36 -1.052 -6.667 -6.003 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.398 -5.186 -6.159 1.00 0.00 C ATOM 1219 CE LYS B 36 -1.187 -4.614 -7.569 1.00 0.00 C ATOM 1220 NZ LYS B 36 -1.119 -5.608 -8.667 1.00 0.00 N ATOM 0 H LYS B 36 2.052 -6.601 -5.452 1.00 0.00 H new ATOM 0 HA LYS B 36 0.566 -5.605 -4.111 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.852 -8.232 -4.533 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.591 -6.767 -3.917 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.164 -6.878 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.866 -7.258 -6.424 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.441 -5.040 -5.877 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.794 -4.612 -5.456 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -1.999 -3.919 -7.784 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -0.263 -4.035 -7.571 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -1.381 -5.152 -9.564 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -0.151 -5.981 -8.738 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -1.777 -6.389 -8.470 1.00 0.00 H new ATOM 1234 N ARG B 37 1.866 -6.468 -1.968 1.00 0.00 N ATOM 1235 CA ARG B 37 2.225 -6.649 -0.561 1.00 0.00 C ATOM 1236 C ARG B 37 2.523 -5.299 0.079 1.00 0.00 C ATOM 1237 O ARG B 37 2.829 -4.344 -0.635 1.00 0.00 O ATOM 1238 CB ARG B 37 3.445 -7.572 -0.428 1.00 0.00 C ATOM 1239 CG ARG B 37 3.274 -8.947 -1.082 1.00 0.00 C ATOM 1240 CD ARG B 37 4.265 -9.975 -0.525 1.00 0.00 C ATOM 1241 NE ARG B 37 5.623 -9.835 -1.088 1.00 0.00 N ATOM 1242 CZ ARG B 37 6.294 -10.761 -1.792 1.00 0.00 C ATOM 1243 NH1 ARG B 37 5.696 -11.883 -2.183 1.00 0.00 N ATOM 1244 NH2 ARG B 37 7.564 -10.542 -2.104 1.00 0.00 N ATOM 0 H ARG B 37 2.540 -5.907 -2.488 1.00 0.00 H new ATOM 0 HA ARG B 37 1.383 -7.111 -0.047 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.309 -7.077 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.666 -7.712 0.630 1.00 0.00 H new ATOM 0 HG2 ARG B 37 2.256 -9.301 -0.921 1.00 0.00 H new ATOM 0 HG3 ARG B 37 3.413 -8.856 -2.159 1.00 0.00 H new ATOM 0 HD2 ARG B 37 4.315 -9.872 0.559 1.00 0.00 H new ATOM 0 HD3 ARG B 37 3.894 -10.978 -0.733 1.00 0.00 H new ATOM 0 HE ARG B 37 6.098 -8.947 -0.926 1.00 0.00 H new ATOM 0 HH11 ARG B 37 4.717 -12.048 -1.949 1.00 0.00 H new ATOM 0 HH12 ARG B 37 6.216 -12.579 -2.717 1.00 0.00 H new ATOM 0 HH21 ARG B 37 8.020 -9.678 -1.810 1.00 0.00 H new ATOM 0 HH22 ARG B 37 8.085 -11.237 -2.638 1.00 0.00 H new ATOM 1258 N ALA B 38 2.467 -5.229 1.410 1.00 0.00 N ATOM 1259 CA ALA B 38 2.723 -4.032 2.204 1.00 0.00 C ATOM 1260 C ALA B 38 3.743 -4.380 3.289 1.00 0.00 C ATOM 1261 O ALA B 38 3.590 -5.406 3.961 1.00 0.00 O ATOM 1262 CB ALA B 38 1.405 -3.546 2.828 1.00 0.00 C ATOM 0 H ALA B 38 2.232 -6.038 1.985 1.00 0.00 H new ATOM 0 HA ALA B 38 3.123 -3.233 1.580 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.592 -2.652 3.422 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.692 -3.314 2.037 1.00 0.00 H new ATOM 0 HB3 ALA B 38 0.995 -4.328 3.468 1.00 0.00 H new ATOM 1268 N GLN B 39 4.790 -3.571 3.453 1.00 0.00 N ATOM 1269 CA GLN B 39 5.815 -3.799 4.466 1.00 0.00 C ATOM 1270 C GLN B 39 6.348 -2.472 4.996 1.00 0.00 C ATOM 1271 O GLN B 39 6.421 -1.485 4.272 1.00 0.00 O ATOM 1272 CB GLN B 39 6.936 -4.697 3.918 1.00 0.00 C ATOM 1273 CG GLN B 39 7.568 -4.231 2.594 1.00 0.00 C ATOM 1274 CD GLN B 39 8.766 -5.107 2.229 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.673 -6.336 2.230 1.00 0.00 O ATOM 1276 NE2 GLN B 39 9.917 -4.516 1.970 1.00 0.00 N ATOM 0 H GLN B 39 4.949 -2.739 2.885 1.00 0.00 H new ATOM 0 HA GLN B 39 5.365 -4.328 5.307 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.721 -4.769 4.670 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.537 -5.702 3.777 1.00 0.00 H new ATOM 0 HG2 GLN B 39 6.826 -4.271 1.797 1.00 0.00 H new ATOM 0 HG3 GLN B 39 7.885 -3.192 2.682 1.00 0.00 H new ATOM 0 HE21 GLN B 39 9.979 -3.498 1.973 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.744 -5.077 1.767 1.00 0.00 H new ATOM 1285 N TYR B 40 6.757 -2.450 6.261 1.00 0.00 N ATOM 1286 CA TYR B 40 7.294 -1.291 6.971 1.00 0.00 C ATOM 1287 C TYR B 40 8.827 -1.228 6.847 1.00 0.00 C ATOM 1288 O TYR B 40 9.517 -0.723 7.740 1.00 0.00 O ATOM 1289 CB TYR B 40 6.837 -1.367 8.438 1.00 0.00 C ATOM 1290 CG TYR B 40 5.331 -1.467 8.625 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.535 -0.309 8.559 1.00 0.00 C ATOM 1292 CD2 TYR B 40 4.724 -2.709 8.891 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.151 -0.372 8.803 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.341 -2.780 9.136 1.00 0.00 C ATOM 1295 CZ TYR B 40 2.552 -1.609 9.125 1.00 0.00 C ATOM 1296 OH TYR B 40 1.235 -1.691 9.466 1.00 0.00 O ATOM 0 H TYR B 40 6.721 -3.282 6.850 1.00 0.00 H new ATOM 0 HA TYR B 40 6.914 -0.371 6.527 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.307 -2.231 8.907 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.198 -0.483 8.964 1.00 0.00 H new ATOM 0 HD1 TYR B 40 4.992 0.640 8.318 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.321 -3.609 8.907 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.549 0.523 8.744 1.00 0.00 H new ATOM 0 HE2 TYR B 40 2.879 -3.736 9.334 1.00 0.00 H new ATOM 0 HH TYR B 40 0.681 -1.468 8.689 1.00 0.00 H new ATOM 1306 N ARG B 41 9.388 -1.810 5.782 1.00 0.00 N ATOM 1307 CA ARG B 41 10.820 -1.867 5.489 1.00 0.00 C ATOM 1308 C ARG B 41 11.044 -1.597 3.998 1.00 0.00 C ATOM 1309 O ARG B 41 10.152 -1.875 3.190 1.00 0.00 O ATOM 1310 CB ARG B 41 11.395 -3.205 5.936 1.00 0.00 C ATOM 1311 CG ARG B 41 10.907 -4.326 5.032 1.00 0.00 C ATOM 1312 CD ARG B 41 10.763 -5.594 5.835 1.00 0.00 C ATOM 1313 NE ARG B 41 10.230 -6.645 4.958 1.00 0.00 N ATOM 1314 CZ ARG B 41 9.341 -7.590 5.273 1.00 0.00 C ATOM 1315 NH1 ARG B 41 9.147 -7.948 6.533 1.00 0.00 N ATOM 1316 NH2 ARG B 41 8.661 -8.184 4.302 1.00 0.00 N ATOM 0 H ARG B 41 8.827 -2.276 5.068 1.00 0.00 H new ATOM 0 HA ARG B 41 11.350 -1.095 6.047 1.00 0.00 H new ATOM 0 HB2 ARG B 41 12.484 -3.163 5.917 1.00 0.00 H new ATOM 0 HB3 ARG B 41 11.101 -3.407 6.966 1.00 0.00 H new ATOM 0 HG2 ARG B 41 9.951 -4.056 4.584 1.00 0.00 H new ATOM 0 HG3 ARG B 41 11.610 -4.479 4.213 1.00 0.00 H new ATOM 0 HD2 ARG B 41 11.728 -5.895 6.243 1.00 0.00 H new ATOM 0 HD3 ARG B 41 10.095 -5.432 6.681 1.00 0.00 H new ATOM 0 HE ARG B 41 10.579 -6.654 3.999 1.00 0.00 H new ATOM 0 HH11 ARG B 41 9.680 -7.500 7.278 1.00 0.00 H new ATOM 0 HH12 ARG B 41 8.464 -8.672 6.758 1.00 0.00 H new ATOM 0 HH21 ARG B 41 8.821 -7.917 3.331 1.00 0.00 H new ATOM 0 HH22 ARG B 41 7.978 -8.908 4.526 1.00 0.00 H new ATOM 1330 N HIS B 42 12.214 -1.084 3.644 1.00 0.00 N ATOM 1331 CA HIS B 42 12.579 -0.750 2.272 1.00 0.00 C ATOM 1332 C HIS B 42 12.744 -2.010 1.401 1.00 0.00 C ATOM 1333 O HIS B 42 13.192 -3.034 1.926 1.00 0.00 O ATOM 1334 CB HIS B 42 13.892 0.051 2.323 1.00 0.00 C ATOM 1335 CG HIS B 42 14.030 1.051 1.211 1.00 0.00 C ATOM 1336 ND1 HIS B 42 14.770 0.886 0.041 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.464 2.289 1.217 1.00 0.00 C ATOM 1338 CE1 HIS B 42 14.635 2.046 -0.629 1.00 0.00 C ATOM 1339 NE2 HIS B 42 13.880 2.912 0.067 1.00 0.00 N ATOM 0 H HIS B 42 12.954 -0.883 4.317 1.00 0.00 H new ATOM 0 HA HIS B 42 11.784 -0.161 1.815 1.00 0.00 H new ATOM 0 HB2 HIS B 42 13.953 0.572 3.278 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.732 -0.642 2.283 1.00 0.00 H new ATOM 0 HD2 HIS B 42 12.816 2.700 1.977 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.074 2.252 -1.594 1.00 0.00 H new ATOM 0 HE2 HIS B 42 13.655 3.867 -0.211 1.00 0.00 H new ATOM 1347 N PRO B 43 12.420 -1.962 0.093 1.00 0.00 N ATOM 1348 CA PRO B 43 12.558 -3.093 -0.831 1.00 0.00 C ATOM 1349 C PRO B 43 14.020 -3.427 -1.176 1.00 0.00 C ATOM 1350 O PRO B 43 14.954 -2.865 -0.601 1.00 0.00 O ATOM 1351 CB PRO B 43 11.779 -2.665 -2.073 1.00 0.00 C ATOM 1352 CG PRO B 43 11.861 -1.151 -2.090 1.00 0.00 C ATOM 1353 CD PRO B 43 11.855 -0.809 -0.605 1.00 0.00 C ATOM 0 HA PRO B 43 12.177 -4.011 -0.383 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.212 -3.093 -2.977 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.744 -3.003 -2.025 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.766 -0.798 -2.585 1.00 0.00 H new ATOM 0 HG3 PRO B 43 11.016 -0.704 -2.614 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.444 0.087 -0.412 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.842 -0.605 -0.259 1.00 0.00 H new