USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 367 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 Single : A 17 HIS :FLIP no HD1:sc= -0.18 F(o=-0.87,f=-0.18) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot -54:sc= 1.28 USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= -0.0444 (180deg=-0.347) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.297 K(o=-0.3,f=-0.92!) USER MOD Single : A 31 GLN : amide:sc= -0.134 K(o=-0.13,f=-2!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -3.09 X(o=-3.1,f=-3.2!) USER MOD Single : A 42 THR OG1 : rot -11:sc= -0.212 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -160:sc= 0.15 USER MOD Single : A 48 SER OG : rot -83:sc= 0.86 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0141 USER MOD Single : A 54 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0269) USER MOD Single : A 57 SER OG : rot -72:sc= 0.921 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -3.948 7.518 14.213 1.00 0.00 N ATOM 219 CA HIS A 17 -4.128 6.079 14.057 1.00 0.00 C ATOM 220 C HIS A 17 -5.592 5.692 14.240 1.00 0.00 C ATOM 221 O HIS A 17 -6.051 4.689 13.695 1.00 0.00 O ATOM 222 CB HIS A 17 -3.258 5.322 15.061 1.00 0.00 C ATOM 223 CG HIS A 17 -3.802 3.976 15.430 1.00 0.00 C ATOM 224 ND1 HIS A 17 -4.101 2.902 14.663 1.00 0.00 N flip ATOM 225 CD2 HIS A 17 -4.102 3.616 16.727 1.00 0.00 C flip ATOM 226 CE1 HIS A 17 -4.570 1.921 15.502 1.00 0.00 C flip ATOM 227 NE2 HIS A 17 -4.560 2.377 16.742 1.00 0.00 N flip ATOM 0 HA HIS A 17 -3.822 5.807 13.047 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.259 5.199 14.643 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -3.154 5.923 15.964 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.981 4.248 17.594 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.894 0.937 15.198 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.856 1.860 17.570 1.00 0.00 H new ATOM 236 N GLU A 18 -6.319 6.493 15.013 1.00 0.00 N ATOM 237 CA GLU A 18 -7.730 6.232 15.269 1.00 0.00 C ATOM 238 C GLU A 18 -8.469 5.913 13.971 1.00 0.00 C ATOM 239 O GLU A 18 -9.169 4.905 13.877 1.00 0.00 O ATOM 240 CB GLU A 18 -8.378 7.437 15.954 1.00 0.00 C ATOM 241 CG GLU A 18 -9.857 7.245 16.253 1.00 0.00 C ATOM 242 CD GLU A 18 -10.481 8.460 16.911 1.00 0.00 C ATOM 243 OE1 GLU A 18 -9.897 8.970 17.891 1.00 0.00 O ATOM 244 OE2 GLU A 18 -11.553 8.901 16.447 1.00 0.00 O ATOM 0 H GLU A 18 -5.954 7.327 15.472 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.799 5.367 15.929 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.851 7.641 16.886 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.255 8.315 15.319 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.386 7.027 15.325 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.983 6.379 16.903 1.00 0.00 H new ATOM 251 N GLN A 19 -8.308 6.780 12.977 1.00 0.00 N ATOM 252 CA GLN A 19 -8.960 6.591 11.686 1.00 0.00 C ATOM 253 C GLN A 19 -8.361 5.401 10.944 1.00 0.00 C ATOM 254 O GLN A 19 -9.063 4.687 10.226 1.00 0.00 O ATOM 255 CB GLN A 19 -8.831 7.856 10.837 1.00 0.00 C ATOM 256 CG GLN A 19 -7.419 8.109 10.333 1.00 0.00 C ATOM 257 CD GLN A 19 -7.126 9.584 10.136 1.00 0.00 C ATOM 258 OE1 GLN A 19 -6.563 10.240 11.013 1.00 0.00 O ATOM 259 NE2 GLN A 19 -7.506 10.113 8.980 1.00 0.00 N ATOM 0 H GLN A 19 -7.732 7.620 13.040 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.016 6.389 11.865 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.505 7.781 9.983 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.157 8.714 11.426 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.704 7.692 11.042 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.275 7.584 9.389 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.970 9.532 8.281 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.334 11.100 8.790 1.00 0.00 H new ATOM 268 N LEU A 20 -7.061 5.192 11.119 1.00 0.00 N ATOM 269 CA LEU A 20 -6.368 4.089 10.465 1.00 0.00 C ATOM 270 C LEU A 20 -6.986 2.750 10.854 1.00 0.00 C ATOM 271 O LEU A 20 -7.293 1.923 9.996 1.00 0.00 O ATOM 272 CB LEU A 20 -4.883 4.105 10.832 1.00 0.00 C ATOM 273 CG LEU A 20 -3.973 4.918 9.912 1.00 0.00 C ATOM 274 CD1 LEU A 20 -4.063 4.408 8.482 1.00 0.00 C ATOM 275 CD2 LEU A 20 -4.333 6.395 9.977 1.00 0.00 C ATOM 0 H LEU A 20 -6.465 5.773 11.709 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.471 4.215 9.387 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.784 4.495 11.845 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.523 3.076 10.850 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.945 4.799 10.253 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.408 5.000 7.843 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.755 3.363 8.448 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.090 4.495 8.129 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.675 6.959 9.316 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.368 6.532 9.662 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.214 6.754 10.999 1.00 0.00 H new ATOM 287 N SER A 21 -7.167 2.544 12.155 1.00 0.00 N ATOM 288 CA SER A 21 -7.748 1.305 12.659 1.00 0.00 C ATOM 289 C SER A 21 -8.928 0.867 11.796 1.00 0.00 C ATOM 290 O SER A 21 -9.268 -0.314 11.745 1.00 0.00 O ATOM 291 CB SER A 21 -8.200 1.482 14.110 1.00 0.00 C ATOM 292 OG SER A 21 -9.307 2.362 14.195 1.00 0.00 O ATOM 0 H SER A 21 -6.920 3.219 12.879 1.00 0.00 H new ATOM 0 HA SER A 21 -6.982 0.530 12.616 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.468 0.513 14.531 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.375 1.872 14.706 1.00 0.00 H new ATOM 0 HG SER A 21 -9.086 3.209 13.754 1.00 0.00 H new ATOM 298 N ALA A 22 -9.547 1.829 11.121 1.00 0.00 N ATOM 299 CA ALA A 22 -10.687 1.544 10.259 1.00 0.00 C ATOM 300 C ALA A 22 -10.232 1.159 8.855 1.00 0.00 C ATOM 301 O ALA A 22 -10.421 0.022 8.420 1.00 0.00 O ATOM 302 CB ALA A 22 -11.620 2.745 10.203 1.00 0.00 C ATOM 0 H ALA A 22 -9.278 2.812 11.154 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.228 0.697 10.682 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.467 2.518 9.556 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.981 2.973 11.206 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.081 3.606 9.807 1.00 0.00 H new ATOM 308 N LEU A 23 -9.632 2.113 8.150 1.00 0.00 N ATOM 309 CA LEU A 23 -9.150 1.873 6.794 1.00 0.00 C ATOM 310 C LEU A 23 -8.355 0.573 6.721 1.00 0.00 C ATOM 311 O LEU A 23 -8.444 -0.166 5.741 1.00 0.00 O ATOM 312 CB LEU A 23 -8.281 3.043 6.328 1.00 0.00 C ATOM 313 CG LEU A 23 -9.003 4.376 6.128 1.00 0.00 C ATOM 314 CD1 LEU A 23 -8.003 5.486 5.839 1.00 0.00 C ATOM 315 CD2 LEU A 23 -10.023 4.269 5.004 1.00 0.00 C ATOM 0 H LEU A 23 -9.468 3.059 8.495 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.015 1.785 6.136 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.484 3.190 7.056 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.806 2.765 5.387 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.533 4.621 7.049 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.535 6.427 5.699 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.312 5.580 6.677 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.445 5.247 4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.526 5.227 4.877 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.516 4.000 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.758 3.503 5.251 1.00 0.00 H new ATOM 327 N LYS A 24 -7.580 0.301 7.765 1.00 0.00 N ATOM 328 CA LYS A 24 -6.772 -0.911 7.822 1.00 0.00 C ATOM 329 C LYS A 24 -7.650 -2.143 8.021 1.00 0.00 C ATOM 330 O LYS A 24 -7.600 -3.087 7.233 1.00 0.00 O ATOM 331 CB LYS A 24 -5.748 -0.814 8.954 1.00 0.00 C ATOM 332 CG LYS A 24 -4.570 0.089 8.634 1.00 0.00 C ATOM 333 CD LYS A 24 -3.995 0.723 9.889 1.00 0.00 C ATOM 334 CE LYS A 24 -3.015 -0.209 10.585 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.773 -0.404 9.787 1.00 0.00 N ATOM 0 H LYS A 24 -7.494 0.904 8.583 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.246 -1.011 6.872 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.245 -0.444 9.851 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.377 -1.813 9.184 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.795 -0.488 8.129 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.887 0.870 7.943 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.492 1.654 9.630 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.805 0.978 10.573 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.758 0.199 11.563 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.491 -1.174 10.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.007 -0.730 10.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.944 -1.115 9.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.499 0.497 9.345 1.00 0.00 H new ATOM 349 N GLY A 25 -8.456 -2.125 9.078 1.00 0.00 N ATOM 350 CA GLY A 25 -9.335 -3.245 9.360 1.00 0.00 C ATOM 351 C GLY A 25 -10.020 -3.772 8.114 1.00 0.00 C ATOM 352 O GLY A 25 -9.946 -4.963 7.814 1.00 0.00 O ATOM 0 H GLY A 25 -8.516 -1.355 9.744 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.760 -4.047 9.822 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.090 -2.937 10.083 1.00 0.00 H new ATOM 356 N SER A 26 -10.691 -2.883 7.388 1.00 0.00 N ATOM 357 CA SER A 26 -11.397 -3.266 6.171 1.00 0.00 C ATOM 358 C SER A 26 -10.424 -3.798 5.123 1.00 0.00 C ATOM 359 O SER A 26 -10.565 -4.923 4.643 1.00 0.00 O ATOM 360 CB SER A 26 -12.169 -2.073 5.607 1.00 0.00 C ATOM 361 OG SER A 26 -13.397 -1.891 6.291 1.00 0.00 O ATOM 0 H SER A 26 -10.760 -1.893 7.622 1.00 0.00 H new ATOM 0 HA SER A 26 -12.101 -4.059 6.423 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.564 -1.171 5.693 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.360 -2.228 4.545 1.00 0.00 H new ATOM 0 HG SER A 26 -13.871 -1.121 5.913 1.00 0.00 H new ATOM 367 N PHE A 27 -9.436 -2.981 4.774 1.00 0.00 N ATOM 368 CA PHE A 27 -8.439 -3.366 3.781 1.00 0.00 C ATOM 369 C PHE A 27 -7.958 -4.795 4.022 1.00 0.00 C ATOM 370 O PHE A 27 -7.820 -5.580 3.083 1.00 0.00 O ATOM 371 CB PHE A 27 -7.251 -2.404 3.820 1.00 0.00 C ATOM 372 CG PHE A 27 -6.129 -2.798 2.904 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.156 -2.450 1.562 1.00 0.00 C ATOM 374 CD2 PHE A 27 -5.046 -3.518 3.382 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.126 -2.813 0.717 1.00 0.00 C ATOM 376 CE2 PHE A 27 -4.011 -3.884 2.541 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.051 -3.530 1.207 1.00 0.00 C ATOM 0 H PHE A 27 -9.304 -2.048 5.164 1.00 0.00 H new ATOM 0 HA PHE A 27 -8.904 -3.317 2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.594 -1.405 3.552 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.873 -2.348 4.841 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.993 -1.888 1.173 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.010 -3.797 4.425 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.160 -2.537 -0.326 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.173 -4.446 2.927 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.244 -3.813 0.548 1.00 0.00 H new ATOM 387 N CYS A 28 -7.705 -5.124 5.284 1.00 0.00 N ATOM 388 CA CYS A 28 -7.239 -6.457 5.647 1.00 0.00 C ATOM 389 C CYS A 28 -7.980 -7.528 4.854 1.00 0.00 C ATOM 390 O CYS A 28 -7.363 -8.408 4.253 1.00 0.00 O ATOM 391 CB CYS A 28 -7.426 -6.694 7.147 1.00 0.00 C ATOM 392 SG CYS A 28 -6.368 -7.993 7.827 1.00 0.00 S ATOM 0 H CYS A 28 -7.815 -4.486 6.072 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.178 -6.522 5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.227 -5.763 7.678 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.468 -6.953 7.336 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.597 -8.117 9.101 1.00 0.00 H new ATOM 398 N ARG A 29 -9.306 -7.448 4.858 1.00 0.00 N ATOM 399 CA ARG A 29 -10.132 -8.412 4.142 1.00 0.00 C ATOM 400 C ARG A 29 -10.725 -7.790 2.881 1.00 0.00 C ATOM 401 O ARG A 29 -10.437 -8.225 1.767 1.00 0.00 O ATOM 402 CB ARG A 29 -11.254 -8.927 5.045 1.00 0.00 C ATOM 403 CG ARG A 29 -12.279 -9.781 4.317 1.00 0.00 C ATOM 404 CD ARG A 29 -11.690 -11.116 3.890 1.00 0.00 C ATOM 405 NE ARG A 29 -12.636 -11.907 3.107 1.00 0.00 N ATOM 406 CZ ARG A 29 -12.930 -11.655 1.838 1.00 0.00 C ATOM 407 NH1 ARG A 29 -12.356 -10.637 1.209 1.00 0.00 N ATOM 408 NH2 ARG A 29 -13.802 -12.420 1.192 1.00 0.00 N ATOM 0 H ARG A 29 -9.832 -6.725 5.349 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.497 -9.249 3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.817 -9.511 5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.761 -8.077 5.501 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.138 -9.952 4.966 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.643 -9.246 3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.789 -10.943 3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.391 -11.679 4.774 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.096 -12.696 3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.686 -10.045 1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.584 -10.446 0.233 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.247 -13.203 1.671 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.027 -12.225 0.216 1.00 0.00 H new ATOM 422 N ASN A 30 -11.556 -6.769 3.066 1.00 0.00 N ATOM 423 CA ASN A 30 -12.191 -6.086 1.945 1.00 0.00 C ATOM 424 C ASN A 30 -11.144 -5.493 1.006 1.00 0.00 C ATOM 425 O ASN A 30 -10.327 -4.669 1.415 1.00 0.00 O ATOM 426 CB ASN A 30 -13.121 -4.983 2.452 1.00 0.00 C ATOM 427 CG ASN A 30 -13.528 -4.019 1.354 1.00 0.00 C ATOM 428 OD1 ASN A 30 -13.720 -4.416 0.204 1.00 0.00 O ATOM 429 ND2 ASN A 30 -13.662 -2.746 1.704 1.00 0.00 N ATOM 0 H ASN A 30 -11.805 -6.396 3.982 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.777 -6.819 1.391 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.014 -5.435 2.884 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -12.624 -4.431 3.250 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.934 -2.052 1.008 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -13.493 -2.462 2.669 1.00 0.00 H new ATOM 436 N GLN A 31 -11.177 -5.918 -0.253 1.00 0.00 N ATOM 437 CA GLN A 31 -10.231 -5.429 -1.249 1.00 0.00 C ATOM 438 C GLN A 31 -10.514 -3.972 -1.599 1.00 0.00 C ATOM 439 O GLN A 31 -9.636 -3.115 -1.492 1.00 0.00 O ATOM 440 CB GLN A 31 -10.297 -6.291 -2.512 1.00 0.00 C ATOM 441 CG GLN A 31 -9.605 -7.637 -2.366 1.00 0.00 C ATOM 442 CD GLN A 31 -9.203 -8.233 -3.700 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.125 -7.532 -4.710 1.00 0.00 O ATOM 444 NE2 GLN A 31 -8.944 -9.536 -3.713 1.00 0.00 N ATOM 0 H GLN A 31 -11.848 -6.599 -0.607 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.229 -5.494 -0.825 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.342 -6.456 -2.776 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.842 -5.745 -3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.719 -7.520 -1.743 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.270 -8.329 -1.849 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.021 -10.080 -2.853 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.668 -9.993 -4.582 1.00 0.00 H new ATOM 453 N PHE A 32 -11.746 -3.697 -2.017 1.00 0.00 N ATOM 454 CA PHE A 32 -12.144 -2.344 -2.385 1.00 0.00 C ATOM 455 C PHE A 32 -13.548 -2.033 -1.876 1.00 0.00 C ATOM 456 O PHE A 32 -14.431 -2.891 -1.848 1.00 0.00 O ATOM 457 CB PHE A 32 -12.090 -2.167 -3.903 1.00 0.00 C ATOM 458 CG PHE A 32 -12.764 -3.274 -4.660 1.00 0.00 C ATOM 459 CD1 PHE A 32 -12.160 -4.516 -4.782 1.00 0.00 C ATOM 460 CD2 PHE A 32 -14.002 -3.075 -5.249 1.00 0.00 C ATOM 461 CE1 PHE A 32 -12.779 -5.537 -5.478 1.00 0.00 C ATOM 462 CE2 PHE A 32 -14.626 -4.092 -5.947 1.00 0.00 C ATOM 463 CZ PHE A 32 -14.014 -5.326 -6.061 1.00 0.00 C ATOM 0 H PHE A 32 -12.485 -4.394 -2.109 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.445 -1.649 -1.921 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.559 -1.219 -4.167 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.048 -2.105 -4.217 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.195 -4.688 -4.328 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.486 -2.113 -5.162 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -12.298 -6.500 -5.566 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.590 -3.923 -6.403 1.00 0.00 H new ATOM 0 HZ PHE A 32 -14.500 -6.123 -6.604 1.00 0.00 H new ATOM 473 N PRO A 33 -13.762 -0.775 -1.460 1.00 0.00 N ATOM 474 CA PRO A 33 -15.057 -0.321 -0.944 1.00 0.00 C ATOM 475 C PRO A 33 -16.122 -0.248 -2.033 1.00 0.00 C ATOM 476 O PRO A 33 -15.850 -0.527 -3.200 1.00 0.00 O ATOM 477 CB PRO A 33 -14.752 1.076 -0.400 1.00 0.00 C ATOM 478 CG PRO A 33 -13.566 1.535 -1.176 1.00 0.00 C ATOM 479 CD PRO A 33 -12.757 0.300 -1.464 1.00 0.00 C ATOM 0 HA PRO A 33 -15.461 -1.005 -0.198 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.599 1.748 -0.538 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.539 1.047 0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.870 2.026 -2.100 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.983 2.259 -0.607 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.246 0.369 -2.425 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.990 0.136 -0.707 1.00 0.00 H new ATOM 487 N GLY A 34 -17.335 0.131 -1.643 1.00 0.00 N ATOM 488 CA GLY A 34 -18.422 0.235 -2.599 1.00 0.00 C ATOM 489 C GLY A 34 -19.184 1.539 -2.471 1.00 0.00 C ATOM 490 O GLY A 34 -18.758 2.568 -2.993 1.00 0.00 O ATOM 0 H GLY A 34 -17.584 0.368 -0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -18.022 0.149 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -19.109 -0.599 -2.456 1.00 0.00 H new ATOM 494 N GLN A 35 -20.316 1.496 -1.776 1.00 0.00 N ATOM 495 CA GLN A 35 -21.141 2.682 -1.584 1.00 0.00 C ATOM 496 C GLN A 35 -21.269 3.022 -0.102 1.00 0.00 C ATOM 497 O GLN A 35 -20.854 4.094 0.338 1.00 0.00 O ATOM 498 CB GLN A 35 -22.527 2.470 -2.192 1.00 0.00 C ATOM 499 CG GLN A 35 -22.550 2.577 -3.708 1.00 0.00 C ATOM 500 CD GLN A 35 -23.946 2.799 -4.257 1.00 0.00 C ATOM 501 OE1 GLN A 35 -24.408 3.935 -4.371 1.00 0.00 O ATOM 502 NE2 GLN A 35 -24.625 1.712 -4.602 1.00 0.00 N ATOM 0 H GLN A 35 -20.683 0.652 -1.336 1.00 0.00 H new ATOM 0 HA GLN A 35 -20.655 3.517 -2.089 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.896 1.487 -1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -23.214 3.205 -1.774 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -21.906 3.399 -4.020 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -22.135 1.666 -4.139 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -24.203 0.790 -4.490 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -25.569 1.798 -4.979 1.00 0.00 H new ATOM 511 N SER A 36 -21.845 2.100 0.663 1.00 0.00 N ATOM 512 CA SER A 36 -22.032 2.303 2.095 1.00 0.00 C ATOM 513 C SER A 36 -20.688 2.371 2.815 1.00 0.00 C ATOM 514 O SER A 36 -20.432 3.294 3.586 1.00 0.00 O ATOM 515 CB SER A 36 -22.883 1.178 2.685 1.00 0.00 C ATOM 516 OG SER A 36 -23.243 1.459 4.026 1.00 0.00 O ATOM 0 H SER A 36 -22.190 1.205 0.315 1.00 0.00 H new ATOM 0 HA SER A 36 -22.549 3.252 2.237 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.783 1.045 2.084 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.330 0.240 2.643 1.00 0.00 H new ATOM 0 HG SER A 36 -23.788 0.725 4.379 1.00 0.00 H new ATOM 522 N GLU A 37 -19.835 1.385 2.554 1.00 0.00 N ATOM 523 CA GLU A 37 -18.518 1.331 3.177 1.00 0.00 C ATOM 524 C GLU A 37 -17.840 2.698 3.135 1.00 0.00 C ATOM 525 O GLU A 37 -17.407 3.220 4.163 1.00 0.00 O ATOM 526 CB GLU A 37 -17.640 0.292 2.476 1.00 0.00 C ATOM 527 CG GLU A 37 -17.999 -1.142 2.823 1.00 0.00 C ATOM 528 CD GLU A 37 -19.306 -1.585 2.196 1.00 0.00 C ATOM 529 OE1 GLU A 37 -20.372 -1.295 2.778 1.00 0.00 O ATOM 530 OE2 GLU A 37 -19.263 -2.220 1.122 1.00 0.00 O ATOM 0 H GLU A 37 -20.032 0.614 1.916 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.649 1.041 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.722 0.427 1.398 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.598 0.471 2.741 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -17.199 -1.803 2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -18.067 -1.243 3.906 1.00 0.00 H new ATOM 537 N VAL A 38 -17.751 3.272 1.939 1.00 0.00 N ATOM 538 CA VAL A 38 -17.127 4.577 1.763 1.00 0.00 C ATOM 539 C VAL A 38 -17.820 5.636 2.611 1.00 0.00 C ATOM 540 O VAL A 38 -17.188 6.294 3.438 1.00 0.00 O ATOM 541 CB VAL A 38 -17.156 5.018 0.286 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.444 6.350 0.112 1.00 0.00 C ATOM 543 CG2 VAL A 38 -16.533 3.950 -0.600 1.00 0.00 C ATOM 0 H VAL A 38 -18.103 2.853 1.078 1.00 0.00 H new ATOM 0 HA VAL A 38 -16.090 4.479 2.085 1.00 0.00 H new ATOM 0 HB VAL A 38 -18.195 5.148 -0.017 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.475 6.645 -0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.940 7.109 0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.406 6.252 0.431 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -16.562 4.277 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -15.498 3.786 -0.299 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -17.092 3.020 -0.497 1.00 0.00 H new ATOM 553 N GLU A 39 -19.123 5.797 2.401 1.00 0.00 N ATOM 554 CA GLU A 39 -19.901 6.778 3.148 1.00 0.00 C ATOM 555 C GLU A 39 -19.588 6.700 4.639 1.00 0.00 C ATOM 556 O GLU A 39 -19.460 7.723 5.313 1.00 0.00 O ATOM 557 CB GLU A 39 -21.398 6.557 2.918 1.00 0.00 C ATOM 558 CG GLU A 39 -21.884 7.043 1.562 1.00 0.00 C ATOM 559 CD GLU A 39 -23.394 7.000 1.434 1.00 0.00 C ATOM 560 OE1 GLU A 39 -24.064 7.886 2.004 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.905 6.078 0.763 1.00 0.00 O ATOM 0 H GLU A 39 -19.661 5.261 1.720 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.628 7.770 2.788 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.619 5.494 3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.957 7.071 3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.538 8.064 1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -21.439 6.429 0.779 1.00 0.00 H new ATOM 568 N HIS A 40 -19.468 5.479 5.150 1.00 0.00 N ATOM 569 CA HIS A 40 -19.170 5.266 6.561 1.00 0.00 C ATOM 570 C HIS A 40 -17.756 5.730 6.894 1.00 0.00 C ATOM 571 O HIS A 40 -17.559 6.591 7.753 1.00 0.00 O ATOM 572 CB HIS A 40 -19.332 3.790 6.922 1.00 0.00 C ATOM 573 CG HIS A 40 -18.839 3.450 8.295 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.283 4.088 9.434 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.934 2.531 8.708 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.672 3.578 10.488 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.849 2.631 10.075 1.00 0.00 N ATOM 0 H HIS A 40 -19.573 4.622 4.607 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.875 5.855 7.148 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.385 3.520 6.846 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.794 3.185 6.192 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.382 1.847 8.080 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.820 3.883 11.513 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.248 2.066 10.674 1.00 0.00 H new ATOM 586 N LEU A 41 -16.773 5.156 6.209 1.00 0.00 N ATOM 587 CA LEU A 41 -15.375 5.510 6.432 1.00 0.00 C ATOM 588 C LEU A 41 -15.178 7.021 6.357 1.00 0.00 C ATOM 589 O LEU A 41 -14.686 7.642 7.300 1.00 0.00 O ATOM 590 CB LEU A 41 -14.482 4.815 5.403 1.00 0.00 C ATOM 591 CG LEU A 41 -14.545 3.288 5.382 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.941 2.747 4.095 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.832 2.707 6.594 1.00 0.00 C ATOM 0 H LEU A 41 -16.918 4.443 5.494 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.095 5.175 7.431 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.749 5.183 4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.450 5.114 5.587 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.592 2.986 5.423 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.994 1.658 4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.496 3.136 3.241 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.899 3.059 4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.887 1.619 6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.787 3.018 6.585 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -14.310 3.068 7.505 1.00 0.00 H new ATOM 605 N THR A 42 -15.566 7.607 5.229 1.00 0.00 N ATOM 606 CA THR A 42 -15.434 9.046 5.031 1.00 0.00 C ATOM 607 C THR A 42 -15.687 9.805 6.328 1.00 0.00 C ATOM 608 O THR A 42 -15.117 10.872 6.556 1.00 0.00 O ATOM 609 CB THR A 42 -16.408 9.556 3.951 1.00 0.00 C ATOM 610 OG1 THR A 42 -17.737 9.107 4.238 1.00 0.00 O ATOM 611 CG2 THR A 42 -15.989 9.070 2.571 1.00 0.00 C ATOM 0 H THR A 42 -15.974 7.108 4.439 1.00 0.00 H new ATOM 0 HA THR A 42 -14.411 9.227 4.702 1.00 0.00 H new ATOM 0 HB THR A 42 -16.384 10.646 3.957 1.00 0.00 H new ATOM 0 HG1 THR A 42 -17.709 8.438 4.954 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.691 9.443 1.825 1.00 0.00 H new ATOM 0 HG22 THR A 42 -14.989 9.439 2.344 1.00 0.00 H new ATOM 0 HG23 THR A 42 -15.986 7.980 2.554 1.00 0.00 H new ATOM 619 N LYS A 43 -16.546 9.250 7.175 1.00 0.00 N ATOM 620 CA LYS A 43 -16.874 9.873 8.452 1.00 0.00 C ATOM 621 C LYS A 43 -15.959 9.360 9.559 1.00 0.00 C ATOM 622 O LYS A 43 -15.418 10.141 10.342 1.00 0.00 O ATOM 623 CB LYS A 43 -18.335 9.600 8.815 1.00 0.00 C ATOM 624 CG LYS A 43 -19.330 10.280 7.891 1.00 0.00 C ATOM 625 CD LYS A 43 -20.753 9.835 8.178 1.00 0.00 C ATOM 626 CE LYS A 43 -21.690 10.187 7.033 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.101 10.324 7.492 1.00 0.00 N ATOM 0 H LYS A 43 -17.029 8.369 7.000 1.00 0.00 H new ATOM 0 HA LYS A 43 -16.726 10.948 8.352 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.510 8.524 8.795 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -18.515 9.933 9.837 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.256 11.361 8.008 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.079 10.053 6.855 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -20.771 8.758 8.346 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.105 10.307 9.095 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.366 11.120 6.572 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.631 9.415 6.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.708 10.564 6.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.419 9.426 7.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.162 11.078 8.206 1.00 0.00 H new ATOM 641 N VAL A 44 -15.788 8.043 9.617 1.00 0.00 N ATOM 642 CA VAL A 44 -14.936 7.427 10.627 1.00 0.00 C ATOM 643 C VAL A 44 -13.534 8.026 10.604 1.00 0.00 C ATOM 644 O VAL A 44 -12.878 8.140 11.639 1.00 0.00 O ATOM 645 CB VAL A 44 -14.836 5.904 10.422 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.091 5.257 11.580 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.220 5.296 10.261 1.00 0.00 C ATOM 0 H VAL A 44 -16.228 7.382 8.976 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.396 7.627 11.595 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.273 5.714 9.508 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.030 4.181 11.418 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.085 5.672 11.643 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.623 5.454 12.511 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -16.130 4.219 10.117 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.811 5.494 11.155 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.713 5.738 9.395 1.00 0.00 H new ATOM 657 N THR A 45 -13.081 8.409 9.414 1.00 0.00 N ATOM 658 CA THR A 45 -11.756 8.996 9.255 1.00 0.00 C ATOM 659 C THR A 45 -11.847 10.496 8.996 1.00 0.00 C ATOM 660 O THR A 45 -10.930 11.248 9.320 1.00 0.00 O ATOM 661 CB THR A 45 -10.983 8.334 8.099 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.456 8.833 6.843 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.141 6.820 8.139 1.00 0.00 C ATOM 0 H THR A 45 -13.612 8.323 8.547 1.00 0.00 H new ATOM 0 HA THR A 45 -11.220 8.822 10.188 1.00 0.00 H new ATOM 0 HB THR A 45 -9.927 8.578 8.212 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.209 8.209 6.129 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.586 6.374 7.313 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.754 6.439 9.084 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.196 6.562 8.049 1.00 0.00 H new ATOM 671 N GLY A 46 -12.961 10.924 8.409 1.00 0.00 N ATOM 672 CA GLY A 46 -13.151 12.333 8.118 1.00 0.00 C ATOM 673 C GLY A 46 -12.603 12.723 6.759 1.00 0.00 C ATOM 674 O GLY A 46 -12.905 13.801 6.246 1.00 0.00 O ATOM 0 H GLY A 46 -13.735 10.320 8.130 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.214 12.569 8.159 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.662 12.929 8.888 1.00 0.00 H new ATOM 678 N LEU A 47 -11.795 11.846 6.175 1.00 0.00 N ATOM 679 CA LEU A 47 -11.202 12.104 4.867 1.00 0.00 C ATOM 680 C LEU A 47 -12.282 12.275 3.804 1.00 0.00 C ATOM 681 O LEU A 47 -13.446 11.941 4.028 1.00 0.00 O ATOM 682 CB LEU A 47 -10.262 10.962 4.477 1.00 0.00 C ATOM 683 CG LEU A 47 -9.174 10.611 5.493 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.487 9.309 5.111 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.159 11.740 5.599 1.00 0.00 C ATOM 0 H LEU A 47 -11.535 10.949 6.586 1.00 0.00 H new ATOM 0 HA LEU A 47 -10.631 13.030 4.930 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.862 10.070 4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.781 11.220 3.534 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.643 10.478 6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.716 9.075 5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.221 8.504 5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.031 9.414 4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.392 11.473 6.326 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -7.695 11.905 4.627 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.662 12.652 5.920 1.00 0.00 H new ATOM 697 N SER A 48 -11.888 12.795 2.646 1.00 0.00 N ATOM 698 CA SER A 48 -12.822 13.011 1.548 1.00 0.00 C ATOM 699 C SER A 48 -13.090 11.709 0.798 1.00 0.00 C ATOM 700 O SER A 48 -12.197 10.878 0.633 1.00 0.00 O ATOM 701 CB SER A 48 -12.274 14.065 0.584 1.00 0.00 C ATOM 702 OG SER A 48 -10.863 13.982 0.487 1.00 0.00 O ATOM 0 H SER A 48 -10.928 13.074 2.444 1.00 0.00 H new ATOM 0 HA SER A 48 -13.762 13.368 1.968 1.00 0.00 H new ATOM 0 HB2 SER A 48 -12.718 13.927 -0.402 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.560 15.059 0.926 1.00 0.00 H new ATOM 0 HG SER A 48 -10.455 14.474 1.230 1.00 0.00 H new ATOM 708 N THR A 49 -14.329 11.540 0.343 1.00 0.00 N ATOM 709 CA THR A 49 -14.716 10.340 -0.387 1.00 0.00 C ATOM 710 C THR A 49 -13.619 9.905 -1.352 1.00 0.00 C ATOM 711 O THR A 49 -13.525 8.732 -1.712 1.00 0.00 O ATOM 712 CB THR A 49 -16.020 10.561 -1.177 1.00 0.00 C ATOM 713 OG1 THR A 49 -16.993 11.204 -0.348 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.575 9.239 -1.686 1.00 0.00 C ATOM 0 H THR A 49 -15.080 12.219 0.468 1.00 0.00 H new ATOM 0 HA THR A 49 -14.875 9.557 0.354 1.00 0.00 H new ATOM 0 HB THR A 49 -15.796 11.197 -2.033 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.818 11.342 -0.859 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.496 9.420 -2.241 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.844 8.766 -2.341 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.784 8.583 -0.841 1.00 0.00 H new ATOM 722 N ARG A 50 -12.791 10.858 -1.767 1.00 0.00 N ATOM 723 CA ARG A 50 -11.699 10.573 -2.690 1.00 0.00 C ATOM 724 C ARG A 50 -10.471 10.066 -1.941 1.00 0.00 C ATOM 725 O ARG A 50 -9.809 9.126 -2.381 1.00 0.00 O ATOM 726 CB ARG A 50 -11.339 11.826 -3.491 1.00 0.00 C ATOM 727 CG ARG A 50 -10.332 11.572 -4.600 1.00 0.00 C ATOM 728 CD ARG A 50 -9.682 12.864 -5.069 1.00 0.00 C ATOM 729 NE ARG A 50 -10.557 13.627 -5.955 1.00 0.00 N ATOM 730 CZ ARG A 50 -10.309 14.874 -6.338 1.00 0.00 C ATOM 731 NH1 ARG A 50 -9.218 15.496 -5.914 1.00 0.00 N ATOM 732 NH2 ARG A 50 -11.153 15.502 -7.146 1.00 0.00 N ATOM 0 H ARG A 50 -12.856 11.834 -1.479 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.032 9.794 -3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.248 12.243 -3.926 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -10.937 12.578 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.564 10.885 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.829 11.088 -5.440 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.422 13.474 -4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.752 12.634 -5.588 1.00 0.00 H new ATOM 0 HE ARG A 50 -11.406 13.177 -6.299 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.567 15.017 -5.292 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.030 16.454 -6.210 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.994 15.027 -7.474 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.961 16.460 -7.439 1.00 0.00 H new ATOM 746 N GLU A 51 -10.174 10.693 -0.808 1.00 0.00 N ATOM 747 CA GLU A 51 -9.025 10.305 0.001 1.00 0.00 C ATOM 748 C GLU A 51 -9.211 8.903 0.574 1.00 0.00 C ATOM 749 O GLU A 51 -8.240 8.201 0.856 1.00 0.00 O ATOM 750 CB GLU A 51 -8.812 11.307 1.138 1.00 0.00 C ATOM 751 CG GLU A 51 -8.086 12.572 0.706 1.00 0.00 C ATOM 752 CD GLU A 51 -7.922 13.565 1.841 1.00 0.00 C ATOM 753 OE1 GLU A 51 -7.013 13.369 2.674 1.00 0.00 O ATOM 754 OE2 GLU A 51 -8.703 14.539 1.893 1.00 0.00 O ATOM 0 H GLU A 51 -10.713 11.472 -0.429 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.145 10.303 -0.642 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -9.780 11.579 1.558 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.244 10.826 1.934 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.104 12.307 0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.637 13.043 -0.108 1.00 0.00 H new ATOM 761 N VAL A 52 -10.467 8.502 0.744 1.00 0.00 N ATOM 762 CA VAL A 52 -10.782 7.183 1.283 1.00 0.00 C ATOM 763 C VAL A 52 -10.500 6.090 0.259 1.00 0.00 C ATOM 764 O VAL A 52 -9.789 5.126 0.545 1.00 0.00 O ATOM 765 CB VAL A 52 -12.256 7.094 1.720 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.588 5.687 2.195 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.552 8.116 2.808 1.00 0.00 C ATOM 0 H VAL A 52 -11.283 9.071 0.517 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.143 7.035 2.153 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.886 7.320 0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.634 5.643 2.500 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.416 4.979 1.384 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.952 5.429 3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.598 8.039 3.105 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.915 7.923 3.671 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.355 9.119 2.428 1.00 0.00 H new ATOM 777 N ARG A 53 -11.061 6.247 -0.936 1.00 0.00 N ATOM 778 CA ARG A 53 -10.869 5.272 -2.003 1.00 0.00 C ATOM 779 C ARG A 53 -9.415 5.249 -2.465 1.00 0.00 C ATOM 780 O ARG A 53 -8.853 4.187 -2.732 1.00 0.00 O ATOM 781 CB ARG A 53 -11.786 5.591 -3.185 1.00 0.00 C ATOM 782 CG ARG A 53 -13.263 5.587 -2.829 1.00 0.00 C ATOM 783 CD ARG A 53 -14.085 6.362 -3.847 1.00 0.00 C ATOM 784 NE ARG A 53 -15.516 6.285 -3.569 1.00 0.00 N ATOM 785 CZ ARG A 53 -16.438 6.937 -4.269 1.00 0.00 C ATOM 786 NH1 ARG A 53 -16.079 7.710 -5.284 1.00 0.00 N ATOM 787 NH2 ARG A 53 -17.721 6.816 -3.954 1.00 0.00 N ATOM 0 H ARG A 53 -11.651 7.039 -1.189 1.00 0.00 H new ATOM 0 HA ARG A 53 -11.122 4.287 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.520 6.569 -3.586 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.610 4.863 -3.977 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.623 4.559 -2.776 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.401 6.024 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.772 7.406 -3.847 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.888 5.971 -4.845 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.825 5.698 -2.794 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.093 7.805 -5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.788 8.210 -5.820 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -18.001 6.222 -3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -18.428 7.317 -4.492 1.00 0.00 H new ATOM 801 N LYS A 54 -8.811 6.429 -2.557 1.00 0.00 N ATOM 802 CA LYS A 54 -7.421 6.546 -2.986 1.00 0.00 C ATOM 803 C LYS A 54 -6.488 5.843 -2.004 1.00 0.00 C ATOM 804 O LYS A 54 -5.644 5.041 -2.403 1.00 0.00 O ATOM 805 CB LYS A 54 -7.028 8.020 -3.113 1.00 0.00 C ATOM 806 CG LYS A 54 -5.933 8.271 -4.135 1.00 0.00 C ATOM 807 CD LYS A 54 -5.203 9.574 -3.861 1.00 0.00 C ATOM 808 CE LYS A 54 -4.588 10.146 -5.129 1.00 0.00 C ATOM 809 NZ LYS A 54 -5.611 10.785 -6.001 1.00 0.00 N ATOM 0 H LYS A 54 -9.262 7.318 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.325 6.065 -3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.909 8.600 -3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.696 8.384 -2.141 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.223 7.445 -4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -6.367 8.299 -5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.897 10.298 -3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.421 9.405 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.827 10.880 -4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.086 9.351 -5.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.141 11.251 -6.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.266 10.060 -6.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.142 11.492 -5.453 1.00 0.00 H new ATOM 823 N TRP A 55 -6.647 6.149 -0.722 1.00 0.00 N ATOM 824 CA TRP A 55 -5.819 5.545 0.317 1.00 0.00 C ATOM 825 C TRP A 55 -5.635 4.052 0.065 1.00 0.00 C ATOM 826 O TRP A 55 -4.509 3.558 0.002 1.00 0.00 O ATOM 827 CB TRP A 55 -6.447 5.769 1.693 1.00 0.00 C ATOM 828 CG TRP A 55 -5.572 5.323 2.824 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.726 6.102 3.563 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.454 3.994 3.344 1.00 0.00 C ATOM 831 NE1 TRP A 55 -4.090 5.337 4.510 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.520 4.041 4.398 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.048 2.771 3.025 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.167 2.910 5.130 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -5.696 1.649 3.752 1.00 0.00 C ATOM 836 CH2 TRP A 55 -4.764 1.725 4.795 1.00 0.00 C ATOM 0 H TRP A 55 -7.341 6.811 -0.376 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.840 6.023 0.291 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.673 6.829 1.813 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.395 5.234 1.743 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.579 7.163 3.423 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.408 5.679 5.187 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.770 2.703 2.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.448 2.966 5.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.147 0.698 3.512 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.512 0.831 5.346 1.00 0.00 H new ATOM 847 N PHE A 56 -6.747 3.339 -0.078 1.00 0.00 N ATOM 848 CA PHE A 56 -6.707 1.901 -0.321 1.00 0.00 C ATOM 849 C PHE A 56 -5.529 1.534 -1.218 1.00 0.00 C ATOM 850 O PHE A 56 -4.765 0.618 -0.915 1.00 0.00 O ATOM 851 CB PHE A 56 -8.015 1.434 -0.962 1.00 0.00 C ATOM 852 CG PHE A 56 -9.063 1.034 0.038 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.593 1.965 0.915 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.517 -0.274 0.098 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.557 1.600 1.836 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.482 -0.645 1.016 1.00 0.00 C ATOM 857 CZ PHE A 56 -11.002 0.293 1.887 1.00 0.00 C ATOM 0 H PHE A 56 -7.687 3.733 -0.030 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.581 1.399 0.638 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.409 2.234 -1.589 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.808 0.588 -1.617 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.249 2.988 0.879 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.113 -1.011 -0.580 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.962 2.336 2.515 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.829 -1.667 1.052 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.755 0.005 2.606 1.00 0.00 H new ATOM 867 N SER A 57 -5.389 2.255 -2.326 1.00 0.00 N ATOM 868 CA SER A 57 -4.307 2.004 -3.271 1.00 0.00 C ATOM 869 C SER A 57 -2.952 2.300 -2.636 1.00 0.00 C ATOM 870 O SER A 57 -2.017 1.506 -2.742 1.00 0.00 O ATOM 871 CB SER A 57 -4.491 2.856 -4.529 1.00 0.00 C ATOM 872 OG SER A 57 -4.202 4.218 -4.268 1.00 0.00 O ATOM 0 H SER A 57 -6.012 3.018 -2.591 1.00 0.00 H new ATOM 0 HA SER A 57 -4.337 0.950 -3.548 1.00 0.00 H new ATOM 0 HB2 SER A 57 -3.838 2.488 -5.320 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.515 2.761 -4.890 1.00 0.00 H new ATOM 0 HG SER A 57 -4.915 4.604 -3.718 1.00 0.00 H new ATOM 878 N ASP A 58 -2.853 3.449 -1.977 1.00 0.00 N ATOM 879 CA ASP A 58 -1.613 3.852 -1.324 1.00 0.00 C ATOM 880 C ASP A 58 -1.060 2.721 -0.463 1.00 0.00 C ATOM 881 O ASP A 58 0.047 2.235 -0.695 1.00 0.00 O ATOM 882 CB ASP A 58 -1.845 5.097 -0.465 1.00 0.00 C ATOM 883 CG ASP A 58 -0.644 5.439 0.393 1.00 0.00 C ATOM 884 OD1 ASP A 58 -0.460 4.788 1.443 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.112 6.360 0.018 1.00 0.00 O ATOM 0 H ASP A 58 -3.617 4.118 -1.881 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.883 4.085 -2.099 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.079 5.943 -1.112 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.712 4.937 0.176 1.00 0.00 H new ATOM 890 N ARG A 59 -1.838 2.308 0.532 1.00 0.00 N ATOM 891 CA ARG A 59 -1.425 1.235 1.430 1.00 0.00 C ATOM 892 C ARG A 59 -0.791 0.088 0.651 1.00 0.00 C ATOM 893 O ARG A 59 0.307 -0.366 0.976 1.00 0.00 O ATOM 894 CB ARG A 59 -2.623 0.722 2.231 1.00 0.00 C ATOM 895 CG ARG A 59 -2.296 -0.465 3.123 1.00 0.00 C ATOM 896 CD ARG A 59 -1.622 -0.021 4.413 1.00 0.00 C ATOM 897 NE ARG A 59 -0.915 -1.120 5.067 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.258 -0.991 6.213 1.00 0.00 C ATOM 899 NH1 ARG A 59 -0.217 0.182 6.830 1.00 0.00 N ATOM 900 NH2 ARG A 59 0.360 -2.037 6.746 1.00 0.00 N ATOM 0 H ARG A 59 -2.757 2.699 0.737 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.682 1.637 2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.011 1.533 2.847 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.417 0.439 1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.211 -1.009 3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.643 -1.155 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.920 0.784 4.197 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.372 0.384 5.093 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.927 -2.036 4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.691 0.989 6.424 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.289 0.278 7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.330 -2.941 6.275 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.865 -1.937 7.627 1.00 0.00 H new ATOM 914 N ARG A 60 -1.489 -0.379 -0.380 1.00 0.00 N ATOM 915 CA ARG A 60 -0.996 -1.474 -1.205 1.00 0.00 C ATOM 916 C ARG A 60 0.446 -1.222 -1.637 1.00 0.00 C ATOM 917 O ARG A 60 1.345 -2.002 -1.320 1.00 0.00 O ATOM 918 CB ARG A 60 -1.884 -1.653 -2.437 1.00 0.00 C ATOM 919 CG ARG A 60 -3.288 -2.135 -2.111 1.00 0.00 C ATOM 920 CD ARG A 60 -4.056 -2.509 -3.369 1.00 0.00 C ATOM 921 NE ARG A 60 -3.615 -3.787 -3.920 1.00 0.00 N ATOM 922 CZ ARG A 60 -3.868 -4.178 -5.164 1.00 0.00 C ATOM 923 NH1 ARG A 60 -4.555 -3.393 -5.982 1.00 0.00 N ATOM 924 NH2 ARG A 60 -3.433 -5.357 -5.592 1.00 0.00 N ATOM 0 H ARG A 60 -2.399 -0.015 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.025 -2.386 -0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.949 -0.704 -2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.412 -2.365 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.232 -2.998 -1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -3.826 -1.354 -1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.121 -2.560 -3.142 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.927 -1.728 -4.118 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.083 -4.414 -3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.891 -2.486 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.748 -3.696 -6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.904 -5.964 -4.965 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.628 -5.656 -6.547 1.00 0.00 H new ATOM 938 N TYR A 61 0.659 -0.130 -2.361 1.00 0.00 N ATOM 939 CA TYR A 61 1.991 0.223 -2.839 1.00 0.00 C ATOM 940 C TYR A 61 3.054 -0.142 -1.807 1.00 0.00 C ATOM 941 O TYR A 61 3.993 -0.882 -2.101 1.00 0.00 O ATOM 942 CB TYR A 61 2.063 1.717 -3.156 1.00 0.00 C ATOM 943 CG TYR A 61 3.090 2.065 -4.209 1.00 0.00 C ATOM 944 CD1 TYR A 61 3.068 1.455 -5.457 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.083 3.004 -3.957 1.00 0.00 C ATOM 946 CE1 TYR A 61 4.006 1.769 -6.422 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.023 3.325 -4.916 1.00 0.00 C ATOM 948 CZ TYR A 61 4.981 2.705 -6.147 1.00 0.00 C ATOM 949 OH TYR A 61 5.916 3.021 -7.106 1.00 0.00 O ATOM 0 H TYR A 61 -0.073 0.527 -2.630 1.00 0.00 H new ATOM 0 HA TYR A 61 2.185 -0.344 -3.750 1.00 0.00 H new ATOM 0 HB2 TYR A 61 1.083 2.056 -3.491 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.294 2.263 -2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.305 0.723 -5.677 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.120 3.491 -2.994 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.976 1.284 -7.387 1.00 0.00 H new ATOM 0 HE2 TYR A 61 5.787 4.058 -4.703 1.00 0.00 H new ATOM 0 HH TYR A 61 6.531 3.698 -6.753 1.00 0.00 H new