USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 450 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 15 THR OG1 : rot 180:sc= -0.38 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.109 K(o=0.11,f=-4.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= -0.0388 X(o=-0.039,f=-0.3) USER MOD Single : A 28 CYS SG : rot -19:sc= -0.977 USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= 1.46 (180deg=1.13) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.66 K(o=0.66,f=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.534 X(o=-0.53,f=-0.066) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0343 X(o=-0.034,f=-0.034) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.329 X(o=-0.33,f=-0.44) USER MOD Single : A 57 ASN : amide:sc= 1.01 K(o=1,f=-0.00054) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 189 N ALA A 13 -1.595 -11.324 1.872 1.00 51.44 N ATOM 190 CA ALA A 13 -2.194 -11.972 0.702 1.00 4.34 C ATOM 191 C ALA A 13 -2.869 -11.015 -0.280 1.00 51.13 C ATOM 192 O ALA A 13 -3.870 -11.356 -0.904 1.00 15.43 O ATOM 193 CB ALA A 13 -3.227 -12.965 1.228 1.00 2.02 C ATOM 0 HA ALA A 13 -1.391 -12.445 0.136 1.00 4.34 H new ATOM 0 HB1 ALA A 13 -3.702 -13.474 0.390 1.00 2.02 H new ATOM 0 HB2 ALA A 13 -2.734 -13.699 1.866 1.00 2.02 H new ATOM 0 HB3 ALA A 13 -3.983 -12.432 1.804 1.00 2.02 H new ATOM 199 N PHE A 14 -2.335 -9.815 -0.445 1.00 11.25 N ATOM 200 CA PHE A 14 -2.854 -8.889 -1.436 1.00 15.43 C ATOM 201 C PHE A 14 -2.365 -9.371 -2.796 1.00 61.50 C ATOM 202 O PHE A 14 -1.154 -9.541 -2.995 1.00 0.12 O ATOM 203 CB PHE A 14 -2.493 -7.431 -1.116 1.00 32.14 C ATOM 204 CG PHE A 14 -3.405 -6.731 -0.109 1.00 4.02 C ATOM 205 CD1 PHE A 14 -4.109 -7.438 0.881 1.00 75.43 C ATOM 206 CD2 PHE A 14 -3.583 -5.341 -0.175 1.00 63.24 C ATOM 207 CE1 PHE A 14 -4.894 -6.790 1.841 1.00 61.40 C ATOM 208 CE2 PHE A 14 -4.400 -4.684 0.768 1.00 60.12 C ATOM 209 CZ PHE A 14 -5.025 -5.400 1.795 1.00 32.51 C ATOM 0 H PHE A 14 -1.544 -9.461 0.094 1.00 11.25 H new ATOM 0 HA PHE A 14 -3.944 -8.883 -1.434 1.00 15.43 H new ATOM 0 HB2 PHE A 14 -1.472 -7.403 -0.735 1.00 32.14 H new ATOM 0 HB3 PHE A 14 -2.502 -6.861 -2.045 1.00 32.14 H new ATOM 0 HD1 PHE A 14 -4.042 -8.516 0.901 1.00 75.43 H new ATOM 0 HD2 PHE A 14 -3.092 -4.772 -0.951 1.00 63.24 H new ATOM 0 HE1 PHE A 14 -5.394 -7.359 2.611 1.00 61.40 H new ATOM 0 HE2 PHE A 14 -4.545 -3.616 0.697 1.00 60.12 H new ATOM 0 HZ PHE A 14 -5.604 -4.882 2.546 1.00 32.51 H new ATOM 219 N THR A 15 -3.305 -9.670 -3.684 1.00 74.22 N ATOM 220 CA THR A 15 -3.030 -9.968 -5.081 1.00 0.45 C ATOM 221 C THR A 15 -2.597 -8.704 -5.815 1.00 51.01 C ATOM 222 O THR A 15 -2.714 -7.594 -5.297 1.00 74.32 O ATOM 223 CB THR A 15 -4.251 -10.596 -5.765 1.00 51.34 C ATOM 224 OG1 THR A 15 -5.429 -9.861 -5.579 1.00 33.55 O ATOM 225 CG2 THR A 15 -4.521 -11.998 -5.227 1.00 40.00 C ATOM 0 H THR A 15 -4.296 -9.713 -3.448 1.00 74.22 H new ATOM 0 HA THR A 15 -2.217 -10.693 -5.119 1.00 0.45 H new ATOM 0 HB THR A 15 -3.998 -10.613 -6.825 1.00 51.34 H new ATOM 0 HG1 THR A 15 -6.170 -10.309 -6.038 1.00 33.55 H new ATOM 0 HG21 THR A 15 -5.392 -12.419 -5.729 1.00 40.00 H new ATOM 0 HG22 THR A 15 -3.654 -12.632 -5.412 1.00 40.00 H new ATOM 0 HG23 THR A 15 -4.711 -11.946 -4.155 1.00 40.00 H new ATOM 233 N SER A 16 -2.133 -8.864 -7.052 1.00 4.02 N ATOM 234 CA SER A 16 -1.663 -7.777 -7.890 1.00 53.40 C ATOM 235 C SER A 16 -2.655 -6.639 -8.044 1.00 55.01 C ATOM 236 O SER A 16 -2.244 -5.489 -8.105 1.00 53.23 O ATOM 237 CB SER A 16 -1.345 -8.341 -9.259 1.00 11.02 C ATOM 238 OG SER A 16 -2.436 -9.021 -9.864 1.00 75.34 O ATOM 0 H SER A 16 -2.074 -9.776 -7.505 1.00 4.02 H new ATOM 0 HA SER A 16 -0.786 -7.352 -7.401 1.00 53.40 H new ATOM 0 HB2 SER A 16 -1.028 -7.528 -9.912 1.00 11.02 H new ATOM 0 HB3 SER A 16 -0.503 -9.028 -9.173 1.00 11.02 H new ATOM 0 HG SER A 16 -2.164 -9.358 -10.743 1.00 75.34 H new ATOM 244 N GLU A 17 -3.937 -6.978 -8.132 1.00 24.51 N ATOM 245 CA GLU A 17 -5.040 -6.053 -8.310 1.00 20.12 C ATOM 246 C GLU A 17 -5.101 -5.137 -7.100 1.00 60.50 C ATOM 247 O GLU A 17 -5.026 -3.917 -7.214 1.00 14.03 O ATOM 248 CB GLU A 17 -6.339 -6.859 -8.431 1.00 51.44 C ATOM 249 CG GLU A 17 -6.235 -7.916 -9.527 1.00 51.44 C ATOM 250 CD GLU A 17 -7.578 -8.579 -9.786 1.00 74.32 C ATOM 251 OE1 GLU A 17 -8.130 -9.227 -8.866 1.00 73.12 O ATOM 252 OE2 GLU A 17 -8.060 -8.477 -10.933 1.00 71.20 O ATOM 0 H GLU A 17 -4.244 -7.949 -8.078 1.00 24.51 H new ATOM 0 HA GLU A 17 -4.904 -5.453 -9.210 1.00 20.12 H new ATOM 0 HB2 GLU A 17 -6.561 -7.340 -7.479 1.00 51.44 H new ATOM 0 HB3 GLU A 17 -7.168 -6.186 -8.649 1.00 51.44 H new ATOM 0 HG2 GLU A 17 -5.872 -7.455 -10.446 1.00 51.44 H new ATOM 0 HG3 GLU A 17 -5.504 -8.671 -9.238 1.00 51.44 H new ATOM 259 N GLN A 18 -5.142 -5.764 -5.926 1.00 73.31 N ATOM 260 CA GLN A 18 -5.175 -5.088 -4.649 1.00 52.31 C ATOM 261 C GLN A 18 -3.885 -4.295 -4.441 1.00 14.14 C ATOM 262 O GLN A 18 -3.911 -3.261 -3.785 1.00 53.43 O ATOM 263 CB GLN A 18 -5.457 -6.087 -3.503 1.00 4.01 C ATOM 264 CG GLN A 18 -6.487 -7.164 -3.896 1.00 15.21 C ATOM 265 CD GLN A 18 -6.909 -8.110 -2.774 1.00 43.34 C ATOM 266 OE1 GLN A 18 -6.115 -8.896 -2.260 1.00 14.43 O ATOM 267 NE2 GLN A 18 -8.185 -8.150 -2.430 1.00 62.14 N ATOM 0 H GLN A 18 -5.153 -6.781 -5.844 1.00 73.31 H new ATOM 0 HA GLN A 18 -5.998 -4.373 -4.641 1.00 52.31 H new ATOM 0 HB2 GLN A 18 -4.525 -6.570 -3.210 1.00 4.01 H new ATOM 0 HB3 GLN A 18 -5.821 -5.542 -2.632 1.00 4.01 H new ATOM 0 HG2 GLN A 18 -7.377 -6.667 -4.283 1.00 15.21 H new ATOM 0 HG3 GLN A 18 -6.073 -7.757 -4.712 1.00 15.21 H new ATOM 0 HE21 GLN A 18 -8.848 -7.500 -2.853 1.00 62.14 H new ATOM 0 HE22 GLN A 18 -8.506 -8.830 -1.741 1.00 62.14 H new ATOM 276 N LEU A 19 -2.770 -4.739 -5.032 1.00 1.13 N ATOM 277 CA LEU A 19 -1.504 -4.032 -4.953 1.00 41.23 C ATOM 278 C LEU A 19 -1.403 -2.905 -5.981 1.00 20.34 C ATOM 279 O LEU A 19 -0.466 -2.121 -5.898 1.00 2.22 O ATOM 280 CB LEU A 19 -0.359 -5.023 -5.196 1.00 55.41 C ATOM 281 CG LEU A 19 -0.170 -6.056 -4.072 1.00 23.33 C ATOM 282 CD1 LEU A 19 0.723 -7.195 -4.566 1.00 14.43 C ATOM 283 CD2 LEU A 19 0.479 -5.445 -2.832 1.00 61.13 C ATOM 0 H LEU A 19 -2.729 -5.600 -5.577 1.00 1.13 H new ATOM 0 HA LEU A 19 -1.438 -3.588 -3.960 1.00 41.23 H new ATOM 0 HB2 LEU A 19 -0.543 -5.551 -6.132 1.00 55.41 H new ATOM 0 HB3 LEU A 19 0.569 -4.465 -5.321 1.00 55.41 H new ATOM 0 HG LEU A 19 -1.161 -6.421 -3.802 1.00 23.33 H new ATOM 0 HD11 LEU A 19 0.856 -7.926 -3.768 1.00 14.43 H new ATOM 0 HD12 LEU A 19 0.256 -7.677 -5.425 1.00 14.43 H new ATOM 0 HD13 LEU A 19 1.694 -6.796 -4.857 1.00 14.43 H new ATOM 0 HD21 LEU A 19 0.592 -6.212 -2.065 1.00 61.13 H new ATOM 0 HD22 LEU A 19 1.459 -5.046 -3.094 1.00 61.13 H new ATOM 0 HD23 LEU A 19 -0.150 -4.641 -2.451 1.00 61.13 H new ATOM 295 N LEU A 20 -2.271 -2.845 -6.987 1.00 13.11 N ATOM 296 CA LEU A 20 -2.146 -1.876 -8.068 1.00 62.34 C ATOM 297 C LEU A 20 -2.666 -0.537 -7.572 1.00 52.21 C ATOM 298 O LEU A 20 -1.947 0.458 -7.590 1.00 21.42 O ATOM 299 CB LEU A 20 -2.920 -2.331 -9.327 1.00 54.23 C ATOM 300 CG LEU A 20 -2.097 -2.244 -10.628 1.00 3.22 C ATOM 301 CD1 LEU A 20 -1.419 -0.883 -10.849 1.00 42.15 C ATOM 302 CD2 LEU A 20 -1.039 -3.355 -10.694 1.00 22.14 C ATOM 0 H LEU A 20 -3.077 -3.464 -7.075 1.00 13.11 H new ATOM 0 HA LEU A 20 -1.098 -1.788 -8.355 1.00 62.34 H new ATOM 0 HB2 LEU A 20 -3.252 -3.360 -9.186 1.00 54.23 H new ATOM 0 HB3 LEU A 20 -3.815 -1.719 -9.433 1.00 54.23 H new ATOM 0 HG LEU A 20 -2.825 -2.373 -11.429 1.00 3.22 H new ATOM 0 HD11 LEU A 20 -0.860 -0.903 -11.785 1.00 42.15 H new ATOM 0 HD12 LEU A 20 -2.178 -0.102 -10.896 1.00 42.15 H new ATOM 0 HD13 LEU A 20 -0.738 -0.678 -10.023 1.00 42.15 H new ATOM 0 HD21 LEU A 20 -0.476 -3.266 -11.623 1.00 22.14 H new ATOM 0 HD22 LEU A 20 -0.359 -3.261 -9.847 1.00 22.14 H new ATOM 0 HD23 LEU A 20 -1.530 -4.328 -10.659 1.00 22.14 H new ATOM 314 N GLU A 21 -3.917 -0.531 -7.121 1.00 55.41 N ATOM 315 CA GLU A 21 -4.665 0.658 -6.729 1.00 74.53 C ATOM 316 C GLU A 21 -4.011 1.292 -5.499 1.00 43.12 C ATOM 317 O GLU A 21 -3.881 2.510 -5.401 1.00 55.12 O ATOM 318 CB GLU A 21 -6.117 0.231 -6.446 1.00 3.04 C ATOM 319 CG GLU A 21 -6.787 -0.471 -7.637 1.00 51.31 C ATOM 320 CD GLU A 21 -6.808 0.415 -8.885 1.00 33.23 C ATOM 321 OE1 GLU A 21 -7.715 1.267 -9.020 1.00 35.42 O ATOM 322 OE2 GLU A 21 -5.887 0.303 -9.722 1.00 20.54 O ATOM 0 H GLU A 21 -4.458 -1.389 -7.015 1.00 55.41 H new ATOM 0 HA GLU A 21 -4.662 1.406 -7.522 1.00 74.53 H new ATOM 0 HB2 GLU A 21 -6.131 -0.437 -5.585 1.00 3.04 H new ATOM 0 HB3 GLU A 21 -6.701 1.111 -6.176 1.00 3.04 H new ATOM 0 HG2 GLU A 21 -6.256 -1.397 -7.858 1.00 51.31 H new ATOM 0 HG3 GLU A 21 -7.807 -0.745 -7.369 1.00 51.31 H new ATOM 329 N LEU A 22 -3.513 0.450 -4.594 1.00 43.03 N ATOM 330 CA LEU A 22 -2.753 0.844 -3.410 1.00 2.13 C ATOM 331 C LEU A 22 -1.438 1.525 -3.802 1.00 3.10 C ATOM 332 O LEU A 22 -1.000 2.498 -3.176 1.00 15.21 O ATOM 333 CB LEU A 22 -2.463 -0.424 -2.585 1.00 34.10 C ATOM 334 CG LEU A 22 -3.439 -0.681 -1.419 1.00 13.44 C ATOM 335 CD1 LEU A 22 -4.912 -0.579 -1.815 1.00 20.44 C ATOM 336 CD2 LEU A 22 -3.163 -2.072 -0.849 1.00 55.31 C ATOM 0 H LEU A 22 -3.632 -0.560 -4.668 1.00 43.03 H new ATOM 0 HA LEU A 22 -3.333 1.558 -2.825 1.00 2.13 H new ATOM 0 HB2 LEU A 22 -2.483 -1.286 -3.252 1.00 34.10 H new ATOM 0 HB3 LEU A 22 -1.452 -0.355 -2.184 1.00 34.10 H new ATOM 0 HG LEU A 22 -3.266 0.100 -0.678 1.00 13.44 H new ATOM 0 HD11 LEU A 22 -5.537 -0.772 -0.943 1.00 20.44 H new ATOM 0 HD12 LEU A 22 -5.118 0.422 -2.195 1.00 20.44 H new ATOM 0 HD13 LEU A 22 -5.132 -1.314 -2.589 1.00 20.44 H new ATOM 0 HD21 LEU A 22 -3.846 -2.269 -0.023 1.00 55.31 H new ATOM 0 HD22 LEU A 22 -3.311 -2.820 -1.628 1.00 55.31 H new ATOM 0 HD23 LEU A 22 -2.135 -2.121 -0.490 1.00 55.31 H new ATOM 348 N ARG A 23 -0.775 1.030 -4.849 1.00 62.53 N ATOM 349 CA ARG A 23 0.481 1.600 -5.321 1.00 32.42 C ATOM 350 C ARG A 23 0.220 2.799 -6.232 1.00 53.45 C ATOM 351 O ARG A 23 1.185 3.447 -6.650 1.00 15.20 O ATOM 352 CB ARG A 23 1.371 0.531 -5.977 1.00 34.44 C ATOM 353 CG ARG A 23 1.874 -0.499 -4.944 1.00 1.00 C ATOM 354 CD ARG A 23 2.589 -1.694 -5.589 1.00 12.41 C ATOM 355 NE ARG A 23 3.909 -1.336 -6.133 1.00 75.53 N ATOM 356 CZ ARG A 23 4.858 -2.193 -6.525 1.00 73.22 C ATOM 357 NH1 ARG A 23 4.640 -3.503 -6.503 1.00 33.45 N ATOM 358 NH2 ARG A 23 6.034 -1.740 -6.938 1.00 13.13 N ATOM 0 H ARG A 23 -1.095 0.226 -5.389 1.00 62.53 H new ATOM 0 HA ARG A 23 1.039 1.971 -4.461 1.00 32.42 H new ATOM 0 HB2 ARG A 23 0.810 0.019 -6.759 1.00 34.44 H new ATOM 0 HB3 ARG A 23 2.223 1.011 -6.458 1.00 34.44 H new ATOM 0 HG2 ARG A 23 2.555 -0.007 -4.250 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.029 -0.861 -4.359 1.00 1.00 H new ATOM 0 HD2 ARG A 23 2.707 -2.485 -4.848 1.00 12.41 H new ATOM 0 HD3 ARG A 23 1.967 -2.097 -6.389 1.00 12.41 H new ATOM 0 HE ARG A 23 4.120 -0.342 -6.219 1.00 75.53 H new ATOM 0 HH11 ARG A 23 3.741 -3.865 -6.185 1.00 33.45 H new ATOM 0 HH12 ARG A 23 5.371 -4.147 -6.804 1.00 33.45 H new ATOM 0 HH21 ARG A 23 6.216 -0.737 -6.957 1.00 13.13 H new ATOM 0 HH22 ARG A 23 6.757 -2.395 -7.237 1.00 13.13 H new ATOM 372 N LYS A 24 -1.050 3.092 -6.533 1.00 63.35 N ATOM 373 CA LYS A 24 -1.512 4.341 -7.097 1.00 51.42 C ATOM 374 C LYS A 24 -1.701 5.340 -5.953 1.00 53.05 C ATOM 375 O LYS A 24 -0.926 6.292 -5.865 1.00 24.51 O ATOM 376 CB LYS A 24 -2.806 4.116 -7.915 1.00 41.25 C ATOM 377 CG LYS A 24 -2.684 4.540 -9.384 1.00 53.32 C ATOM 378 CD LYS A 24 -2.366 6.037 -9.555 1.00 2.22 C ATOM 379 CE LYS A 24 -0.939 6.255 -10.069 1.00 74.51 C ATOM 380 NZ LYS A 24 -0.853 6.049 -11.529 1.00 62.34 N ATOM 0 H LYS A 24 -1.808 2.428 -6.379 1.00 63.35 H new ATOM 0 HA LYS A 24 -0.779 4.749 -7.794 1.00 51.42 H new ATOM 0 HB2 LYS A 24 -3.075 3.061 -7.871 1.00 41.25 H new ATOM 0 HB3 LYS A 24 -3.621 4.672 -7.451 1.00 41.25 H new ATOM 0 HG2 LYS A 24 -1.901 3.951 -9.862 1.00 53.32 H new ATOM 0 HG3 LYS A 24 -3.616 4.311 -9.901 1.00 53.32 H new ATOM 0 HD2 LYS A 24 -3.076 6.483 -10.251 1.00 2.22 H new ATOM 0 HD3 LYS A 24 -2.492 6.548 -8.600 1.00 2.22 H new ATOM 0 HE2 LYS A 24 -0.613 7.266 -9.823 1.00 74.51 H new ATOM 0 HE3 LYS A 24 -0.260 5.569 -9.563 1.00 74.51 H new ATOM 0 HZ1 LYS A 24 0.126 6.204 -11.844 1.00 62.34 H new ATOM 0 HZ2 LYS A 24 -1.141 5.077 -11.760 1.00 62.34 H new ATOM 0 HZ3 LYS A 24 -1.483 6.721 -12.012 1.00 62.34 H new ATOM 394 N GLU A 25 -2.680 5.109 -5.069 1.00 12.03 N ATOM 395 CA GLU A 25 -3.132 6.057 -4.045 1.00 53.35 C ATOM 396 C GLU A 25 -1.969 6.554 -3.188 1.00 3.32 C ATOM 397 O GLU A 25 -1.873 7.746 -2.887 1.00 74.35 O ATOM 398 CB GLU A 25 -4.229 5.436 -3.158 1.00 13.24 C ATOM 399 CG GLU A 25 -5.668 5.717 -3.636 1.00 44.44 C ATOM 400 CD GLU A 25 -6.364 6.878 -2.899 1.00 15.23 C ATOM 401 OE1 GLU A 25 -6.553 6.804 -1.664 1.00 54.25 O ATOM 402 OE2 GLU A 25 -6.845 7.842 -3.549 1.00 73.21 O ATOM 0 H GLU A 25 -3.195 4.229 -5.047 1.00 12.03 H new ATOM 0 HA GLU A 25 -3.556 6.916 -4.565 1.00 53.35 H new ATOM 0 HB2 GLU A 25 -4.077 4.357 -3.115 1.00 13.24 H new ATOM 0 HB3 GLU A 25 -4.116 5.815 -2.142 1.00 13.24 H new ATOM 0 HG2 GLU A 25 -5.647 5.939 -4.703 1.00 44.44 H new ATOM 0 HG3 GLU A 25 -6.264 4.813 -3.510 1.00 44.44 H new ATOM 409 N PHE A 26 -1.051 5.667 -2.797 1.00 73.41 N ATOM 410 CA PHE A 26 0.032 6.072 -1.908 1.00 75.35 C ATOM 411 C PHE A 26 0.967 7.108 -2.540 1.00 1.30 C ATOM 412 O PHE A 26 1.611 7.860 -1.807 1.00 4.41 O ATOM 413 CB PHE A 26 0.826 4.842 -1.503 1.00 31.52 C ATOM 414 CG PHE A 26 1.946 5.113 -0.518 1.00 13.44 C ATOM 415 CD1 PHE A 26 1.667 5.267 0.853 1.00 42.22 C ATOM 416 CD2 PHE A 26 3.277 5.164 -0.965 1.00 34.41 C ATOM 417 CE1 PHE A 26 2.715 5.418 1.776 1.00 41.11 C ATOM 418 CE2 PHE A 26 4.317 5.366 -0.048 1.00 62.21 C ATOM 419 CZ PHE A 26 4.043 5.484 1.323 1.00 43.45 C ATOM 0 H PHE A 26 -1.037 4.686 -3.076 1.00 73.41 H new ATOM 0 HA PHE A 26 -0.419 6.546 -1.036 1.00 75.35 H new ATOM 0 HB2 PHE A 26 0.144 4.112 -1.067 1.00 31.52 H new ATOM 0 HB3 PHE A 26 1.249 4.387 -2.399 1.00 31.52 H new ATOM 0 HD1 PHE A 26 0.643 5.269 1.197 1.00 42.22 H new ATOM 0 HD2 PHE A 26 3.499 5.047 -2.016 1.00 34.41 H new ATOM 0 HE1 PHE A 26 2.500 5.483 2.832 1.00 41.11 H new ATOM 0 HE2 PHE A 26 5.336 5.431 -0.399 1.00 62.21 H new ATOM 0 HZ PHE A 26 4.850 5.625 2.027 1.00 43.45 H new ATOM 429 N HIS A 27 1.085 7.148 -3.869 1.00 43.45 N ATOM 430 CA HIS A 27 1.942 8.110 -4.549 1.00 23.53 C ATOM 431 C HIS A 27 1.200 9.408 -4.873 1.00 23.44 C ATOM 432 O HIS A 27 1.865 10.364 -5.280 1.00 51.15 O ATOM 433 CB HIS A 27 2.552 7.481 -5.812 1.00 32.12 C ATOM 434 CG HIS A 27 3.545 6.372 -5.546 1.00 42.42 C ATOM 435 ND1 HIS A 27 3.861 5.373 -6.434 1.00 55.32 N ATOM 436 CD2 HIS A 27 4.340 6.203 -4.441 1.00 62.35 C ATOM 437 CE1 HIS A 27 4.794 4.589 -5.876 1.00 11.04 C ATOM 438 NE2 HIS A 27 5.141 5.073 -4.666 1.00 31.43 N ATOM 0 H HIS A 27 0.590 6.516 -4.498 1.00 43.45 H new ATOM 0 HA HIS A 27 2.753 8.375 -3.870 1.00 23.53 H new ATOM 0 HB2 HIS A 27 1.746 7.088 -6.432 1.00 32.12 H new ATOM 0 HB3 HIS A 27 3.046 8.263 -6.389 1.00 32.12 H new ATOM 0 HD1 HIS A 27 3.454 5.249 -7.361 1.00 55.32 H new ATOM 0 HD2 HIS A 27 4.348 6.826 -3.559 1.00 62.35 H new ATOM 0 HE1 HIS A 27 5.207 3.700 -6.329 1.00 11.04 H new ATOM 446 N CYS A 28 -0.122 9.487 -4.675 1.00 71.15 N ATOM 447 CA CYS A 28 -0.902 10.685 -4.974 1.00 41.15 C ATOM 448 C CYS A 28 -1.519 11.341 -3.730 1.00 53.03 C ATOM 449 O CYS A 28 -2.046 12.454 -3.845 1.00 72.41 O ATOM 450 CB CYS A 28 -1.960 10.357 -6.031 1.00 0.01 C ATOM 451 SG CYS A 28 -3.289 9.354 -5.330 1.00 54.35 S ATOM 0 H CYS A 28 -0.678 8.718 -4.302 1.00 71.15 H new ATOM 0 HA CYS A 28 -0.215 11.432 -5.373 1.00 41.15 H new ATOM 0 HB2 CYS A 28 -2.372 11.281 -6.436 1.00 0.01 H new ATOM 0 HB3 CYS A 28 -1.496 9.824 -6.861 1.00 0.01 H new ATOM 0 HG CYS A 28 -2.875 8.790 -4.234 1.00 54.35 H new ATOM 457 N LYS A 29 -1.447 10.700 -2.558 1.00 0.02 N ATOM 458 CA LYS A 29 -1.893 11.228 -1.268 1.00 13.23 C ATOM 459 C LYS A 29 -0.702 11.355 -0.317 1.00 0.02 C ATOM 460 O LYS A 29 0.339 10.725 -0.513 1.00 75.32 O ATOM 461 CB LYS A 29 -2.955 10.284 -0.656 1.00 54.01 C ATOM 462 CG LYS A 29 -4.397 10.805 -0.699 1.00 62.51 C ATOM 463 CD LYS A 29 -5.146 10.540 -2.010 1.00 61.41 C ATOM 464 CE LYS A 29 -6.611 10.910 -1.745 1.00 60.55 C ATOM 465 NZ LYS A 29 -7.530 10.488 -2.815 1.00 43.43 N ATOM 0 H LYS A 29 -1.060 9.760 -2.482 1.00 0.02 H new ATOM 0 HA LYS A 29 -2.334 12.213 -1.419 1.00 13.23 H new ATOM 0 HB2 LYS A 29 -2.915 9.330 -1.181 1.00 54.01 H new ATOM 0 HB3 LYS A 29 -2.688 10.088 0.382 1.00 54.01 H new ATOM 0 HG2 LYS A 29 -4.956 10.350 0.119 1.00 62.51 H new ATOM 0 HG3 LYS A 29 -4.384 11.880 -0.517 1.00 62.51 H new ATOM 0 HD2 LYS A 29 -4.734 11.139 -2.822 1.00 61.41 H new ATOM 0 HD3 LYS A 29 -5.055 9.495 -2.306 1.00 61.41 H new ATOM 0 HE2 LYS A 29 -6.927 10.456 -0.806 1.00 60.55 H new ATOM 0 HE3 LYS A 29 -6.687 11.990 -1.618 1.00 60.55 H new ATOM 0 HZ1 LYS A 29 -8.503 10.470 -2.449 1.00 43.43 H new ATOM 0 HZ2 LYS A 29 -7.471 11.158 -3.608 1.00 43.43 H new ATOM 0 HZ3 LYS A 29 -7.266 9.538 -3.145 1.00 43.43 H new ATOM 479 N LYS A 30 -0.886 12.107 0.774 1.00 34.41 N ATOM 480 CA LYS A 30 -0.068 11.981 1.985 1.00 63.51 C ATOM 481 C LYS A 30 -0.662 10.914 2.901 1.00 11.22 C ATOM 482 O LYS A 30 0.066 10.065 3.414 1.00 51.15 O ATOM 483 CB LYS A 30 0.081 13.316 2.742 1.00 2.32 C ATOM 484 CG LYS A 30 -1.183 14.195 2.806 1.00 64.41 C ATOM 485 CD LYS A 30 -1.244 15.286 1.718 1.00 60.41 C ATOM 486 CE LYS A 30 -0.252 16.416 2.019 1.00 53.03 C ATOM 487 NZ LYS A 30 -0.333 17.524 1.046 1.00 34.24 N ATOM 0 H LYS A 30 -1.609 12.823 0.842 1.00 34.41 H new ATOM 0 HA LYS A 30 0.933 11.683 1.673 1.00 63.51 H new ATOM 0 HB2 LYS A 30 0.403 13.100 3.761 1.00 2.32 H new ATOM 0 HB3 LYS A 30 0.878 13.892 2.271 1.00 2.32 H new ATOM 0 HG2 LYS A 30 -2.062 13.557 2.716 1.00 64.41 H new ATOM 0 HG3 LYS A 30 -1.233 14.670 3.786 1.00 64.41 H new ATOM 0 HD2 LYS A 30 -1.018 14.848 0.746 1.00 60.41 H new ATOM 0 HD3 LYS A 30 -2.255 15.690 1.659 1.00 60.41 H new ATOM 0 HE2 LYS A 30 -0.442 16.803 3.020 1.00 53.03 H new ATOM 0 HE3 LYS A 30 0.761 16.013 2.020 1.00 53.03 H new ATOM 0 HZ1 LYS A 30 0.359 18.259 1.298 1.00 34.24 H new ATOM 0 HZ2 LYS A 30 -0.125 17.165 0.093 1.00 34.24 H new ATOM 0 HZ3 LYS A 30 -1.290 17.930 1.061 1.00 34.24 H new ATOM 501 N TYR A 31 -1.970 10.964 3.139 1.00 31.34 N ATOM 502 CA TYR A 31 -2.715 10.048 3.987 1.00 55.34 C ATOM 503 C TYR A 31 -4.145 9.971 3.462 1.00 23.50 C ATOM 504 O TYR A 31 -4.519 10.734 2.570 1.00 35.14 O ATOM 505 CB TYR A 31 -2.689 10.529 5.445 1.00 72.34 C ATOM 506 CG TYR A 31 -3.053 11.985 5.674 1.00 3.50 C ATOM 507 CD1 TYR A 31 -4.377 12.438 5.500 1.00 62.15 C ATOM 508 CD2 TYR A 31 -2.070 12.879 6.140 1.00 24.34 C ATOM 509 CE1 TYR A 31 -4.716 13.765 5.810 1.00 71.31 C ATOM 510 CE2 TYR A 31 -2.414 14.191 6.502 1.00 52.21 C ATOM 511 CZ TYR A 31 -3.742 14.638 6.335 1.00 71.31 C ATOM 512 OH TYR A 31 -4.091 15.898 6.699 1.00 42.33 O ATOM 0 H TYR A 31 -2.565 11.681 2.724 1.00 31.34 H new ATOM 0 HA TYR A 31 -2.262 9.057 3.963 1.00 55.34 H new ATOM 0 HB2 TYR A 31 -3.374 9.909 6.023 1.00 72.34 H new ATOM 0 HB3 TYR A 31 -1.690 10.358 5.845 1.00 72.34 H new ATOM 0 HD1 TYR A 31 -5.133 11.762 5.127 1.00 62.15 H new ATOM 0 HD2 TYR A 31 -1.044 12.553 6.220 1.00 24.34 H new ATOM 0 HE1 TYR A 31 -5.724 14.117 5.646 1.00 71.31 H new ATOM 0 HE2 TYR A 31 -1.665 14.856 6.907 1.00 52.21 H new ATOM 0 HH TYR A 31 -3.303 16.369 7.042 1.00 42.33 H new ATOM 522 N LEU A 32 -4.949 9.071 4.029 1.00 23.50 N ATOM 523 CA LEU A 32 -6.327 8.835 3.615 1.00 54.04 C ATOM 524 C LEU A 32 -7.263 9.042 4.802 1.00 62.43 C ATOM 525 O LEU A 32 -6.823 9.044 5.952 1.00 71.41 O ATOM 526 CB LEU A 32 -6.542 7.426 3.023 1.00 23.41 C ATOM 527 CG LEU A 32 -5.313 6.562 2.698 1.00 43.23 C ATOM 528 CD1 LEU A 32 -5.816 5.150 2.452 1.00 23.43 C ATOM 529 CD2 LEU A 32 -4.578 7.021 1.432 1.00 24.21 C ATOM 0 H LEU A 32 -4.653 8.476 4.803 1.00 23.50 H new ATOM 0 HA LEU A 32 -6.551 9.552 2.825 1.00 54.04 H new ATOM 0 HB2 LEU A 32 -7.163 6.866 3.722 1.00 23.41 H new ATOM 0 HB3 LEU A 32 -7.118 7.539 2.104 1.00 23.41 H new ATOM 0 HG LEU A 32 -4.613 6.635 3.531 1.00 43.23 H new ATOM 0 HD11 LEU A 32 -4.974 4.500 2.217 1.00 23.43 H new ATOM 0 HD12 LEU A 32 -6.320 4.782 3.346 1.00 23.43 H new ATOM 0 HD13 LEU A 32 -6.516 5.154 1.617 1.00 23.43 H new ATOM 0 HD21 LEU A 32 -3.720 6.373 1.254 1.00 24.21 H new ATOM 0 HD22 LEU A 32 -5.255 6.969 0.579 1.00 24.21 H new ATOM 0 HD23 LEU A 32 -4.236 8.048 1.562 1.00 24.21 H new ATOM 541 N SER A 33 -8.555 9.123 4.511 1.00 15.42 N ATOM 542 CA SER A 33 -9.652 9.349 5.445 1.00 75.42 C ATOM 543 C SER A 33 -10.653 8.192 5.308 1.00 22.22 C ATOM 544 O SER A 33 -10.474 7.337 4.434 1.00 61.43 O ATOM 545 CB SER A 33 -10.297 10.707 5.137 1.00 32.13 C ATOM 546 OG SER A 33 -9.328 11.670 4.750 1.00 24.33 O ATOM 0 H SER A 33 -8.887 9.026 3.552 1.00 15.42 H new ATOM 0 HA SER A 33 -9.298 9.375 6.476 1.00 75.42 H new ATOM 0 HB2 SER A 33 -11.032 10.589 4.341 1.00 32.13 H new ATOM 0 HB3 SER A 33 -10.834 11.063 6.016 1.00 32.13 H new ATOM 0 HG SER A 33 -9.772 12.523 4.559 1.00 24.33 H new ATOM 552 N LEU A 34 -11.693 8.123 6.150 1.00 72.05 N ATOM 553 CA LEU A 34 -12.713 7.080 6.049 1.00 52.32 C ATOM 554 C LEU A 34 -13.340 7.076 4.657 1.00 34.04 C ATOM 555 O LEU A 34 -13.436 6.013 4.054 1.00 75.01 O ATOM 556 CB LEU A 34 -13.790 7.269 7.130 1.00 64.22 C ATOM 557 CG LEU A 34 -13.513 6.585 8.479 1.00 51.45 C ATOM 558 CD1 LEU A 34 -13.736 5.071 8.398 1.00 51.42 C ATOM 559 CD2 LEU A 34 -12.125 6.869 9.062 1.00 71.44 C ATOM 0 H LEU A 34 -11.847 8.783 6.912 1.00 72.05 H new ATOM 0 HA LEU A 34 -12.234 6.114 6.211 1.00 52.32 H new ATOM 0 HB2 LEU A 34 -13.918 8.337 7.305 1.00 64.22 H new ATOM 0 HB3 LEU A 34 -14.737 6.894 6.742 1.00 64.22 H new ATOM 0 HG LEU A 34 -14.235 7.030 9.163 1.00 51.45 H new ATOM 0 HD11 LEU A 34 -13.531 4.621 9.369 1.00 51.42 H new ATOM 0 HD12 LEU A 34 -14.769 4.870 8.116 1.00 51.42 H new ATOM 0 HD13 LEU A 34 -13.066 4.644 7.651 1.00 51.42 H new ATOM 0 HD21 LEU A 34 -12.016 6.347 10.013 1.00 71.44 H new ATOM 0 HD22 LEU A 34 -11.360 6.521 8.367 1.00 71.44 H new ATOM 0 HD23 LEU A 34 -12.010 7.941 9.221 1.00 71.44 H new ATOM 571 N THR A 35 -13.711 8.241 4.125 1.00 33.33 N ATOM 572 CA THR A 35 -14.310 8.340 2.800 1.00 2.40 C ATOM 573 C THR A 35 -13.357 7.896 1.684 1.00 1.32 C ATOM 574 O THR A 35 -13.815 7.382 0.664 1.00 72.34 O ATOM 575 CB THR A 35 -14.848 9.767 2.608 1.00 0.51 C ATOM 576 OG1 THR A 35 -15.792 10.020 3.642 1.00 71.31 O ATOM 577 CG2 THR A 35 -15.526 9.951 1.248 1.00 55.02 C ATOM 0 H THR A 35 -13.604 9.137 4.600 1.00 33.33 H new ATOM 0 HA THR A 35 -15.144 7.642 2.731 1.00 2.40 H new ATOM 0 HB THR A 35 -14.011 10.464 2.649 1.00 0.51 H new ATOM 0 HG1 THR A 35 -16.150 10.927 3.543 1.00 71.31 H new ATOM 0 HG21 THR A 35 -15.890 10.975 1.158 1.00 55.02 H new ATOM 0 HG22 THR A 35 -14.808 9.750 0.453 1.00 55.02 H new ATOM 0 HG23 THR A 35 -16.364 9.259 1.163 1.00 55.02 H new ATOM 585 N GLU A 36 -12.043 8.010 1.875 1.00 54.24 N ATOM 586 CA GLU A 36 -11.093 7.506 0.897 1.00 1.43 C ATOM 587 C GLU A 36 -11.116 5.974 0.962 1.00 3.21 C ATOM 588 O GLU A 36 -11.388 5.304 -0.030 1.00 64.14 O ATOM 589 CB GLU A 36 -9.684 8.052 1.157 1.00 64.41 C ATOM 590 CG GLU A 36 -9.559 9.555 1.456 1.00 64.52 C ATOM 591 CD GLU A 36 -10.126 10.461 0.369 1.00 14.43 C ATOM 592 OE1 GLU A 36 -11.319 10.805 0.464 1.00 14.22 O ATOM 593 OE2 GLU A 36 -9.371 10.861 -0.549 1.00 14.44 O ATOM 0 H GLU A 36 -11.619 8.445 2.694 1.00 54.24 H new ATOM 0 HA GLU A 36 -11.376 7.840 -0.101 1.00 1.43 H new ATOM 0 HB2 GLU A 36 -9.258 7.503 1.997 1.00 64.41 H new ATOM 0 HB3 GLU A 36 -9.068 7.828 0.286 1.00 64.41 H new ATOM 0 HG2 GLU A 36 -10.070 9.770 2.395 1.00 64.52 H new ATOM 0 HG3 GLU A 36 -8.507 9.798 1.602 1.00 64.52 H new ATOM 600 N ARG A 37 -10.876 5.408 2.152 1.00 74.45 N ATOM 601 CA ARG A 37 -10.832 3.956 2.355 1.00 61.21 C ATOM 602 C ARG A 37 -12.134 3.288 1.939 1.00 35.20 C ATOM 603 O ARG A 37 -12.094 2.203 1.375 1.00 60.34 O ATOM 604 CB ARG A 37 -10.507 3.617 3.814 1.00 13.32 C ATOM 605 CG ARG A 37 -9.060 3.982 4.155 1.00 73.44 C ATOM 606 CD ARG A 37 -8.723 3.637 5.608 1.00 32.01 C ATOM 607 NE ARG A 37 -7.563 4.418 6.063 1.00 12.10 N ATOM 608 CZ ARG A 37 -7.588 5.666 6.537 1.00 2.12 C ATOM 609 NH1 ARG A 37 -8.741 6.285 6.742 1.00 75.35 N ATOM 610 NH2 ARG A 37 -6.464 6.314 6.805 1.00 32.30 N ATOM 0 H ARG A 37 -10.707 5.946 3.002 1.00 74.45 H new ATOM 0 HA ARG A 37 -10.037 3.567 1.718 1.00 61.21 H new ATOM 0 HB2 ARG A 37 -11.186 4.154 4.476 1.00 13.32 H new ATOM 0 HB3 ARG A 37 -10.668 2.553 3.988 1.00 13.32 H new ATOM 0 HG2 ARG A 37 -8.382 3.450 3.487 1.00 73.44 H new ATOM 0 HG3 ARG A 37 -8.903 5.047 3.987 1.00 73.44 H new ATOM 0 HD2 ARG A 37 -9.582 3.844 6.246 1.00 32.01 H new ATOM 0 HD3 ARG A 37 -8.510 2.572 5.696 1.00 32.01 H new ATOM 0 HE ARG A 37 -6.652 3.963 6.012 1.00 12.10 H new ATOM 0 HH11 ARG A 37 -9.619 5.808 6.538 1.00 75.35 H new ATOM 0 HH12 ARG A 37 -8.751 7.238 7.104 1.00 75.35 H new ATOM 0 HH21 ARG A 37 -5.564 5.860 6.650 1.00 32.30 H new ATOM 0 HH22 ARG A 37 -6.499 7.267 7.167 1.00 32.30 H new ATOM 624 N SER A 38 -13.272 3.937 2.168 1.00 32.24 N ATOM 625 CA SER A 38 -14.590 3.482 1.764 1.00 74.53 C ATOM 626 C SER A 38 -14.609 3.031 0.301 1.00 11.20 C ATOM 627 O SER A 38 -15.259 2.026 -0.012 1.00 55.23 O ATOM 628 CB SER A 38 -15.572 4.632 2.026 1.00 13.23 C ATOM 629 OG SER A 38 -16.900 4.354 1.623 1.00 3.31 O ATOM 0 H SER A 38 -13.297 4.830 2.660 1.00 32.24 H new ATOM 0 HA SER A 38 -14.882 2.605 2.342 1.00 74.53 H new ATOM 0 HB2 SER A 38 -15.567 4.866 3.091 1.00 13.23 H new ATOM 0 HB3 SER A 38 -15.222 5.522 1.503 1.00 13.23 H new ATOM 0 HG SER A 38 -17.470 5.126 1.820 1.00 3.31 H new ATOM 635 N GLN A 39 -13.894 3.744 -0.574 1.00 11.31 N ATOM 636 CA GLN A 39 -13.819 3.472 -1.988 1.00 4.31 C ATOM 637 C GLN A 39 -12.852 2.320 -2.211 1.00 35.11 C ATOM 638 O GLN A 39 -13.272 1.263 -2.652 1.00 54.43 O ATOM 639 CB GLN A 39 -13.366 4.745 -2.719 1.00 75.22 C ATOM 640 CG GLN A 39 -14.300 5.940 -2.496 1.00 33.53 C ATOM 641 CD GLN A 39 -13.647 7.214 -3.020 1.00 4.22 C ATOM 642 OE1 GLN A 39 -13.552 7.409 -4.227 1.00 20.50 O ATOM 643 NE2 GLN A 39 -13.139 8.053 -2.129 1.00 33.44 N ATOM 0 H GLN A 39 -13.337 4.551 -0.294 1.00 11.31 H new ATOM 0 HA GLN A 39 -14.793 3.184 -2.385 1.00 4.31 H new ATOM 0 HB2 GLN A 39 -12.363 5.010 -2.384 1.00 75.22 H new ATOM 0 HB3 GLN A 39 -13.301 4.538 -3.787 1.00 75.22 H new ATOM 0 HG2 GLN A 39 -15.249 5.771 -3.006 1.00 33.53 H new ATOM 0 HG3 GLN A 39 -14.523 6.045 -1.434 1.00 33.53 H new ATOM 0 HE21 GLN A 39 -13.237 7.859 -1.132 1.00 33.44 H new ATOM 0 HE22 GLN A 39 -12.650 8.893 -2.440 1.00 33.44 H new ATOM 652 N ILE A 40 -11.571 2.483 -1.889 1.00 62.43 N ATOM 653 CA ILE A 40 -10.511 1.534 -2.252 1.00 74.34 C ATOM 654 C ILE A 40 -10.669 0.187 -1.534 1.00 24.53 C ATOM 655 O ILE A 40 -10.175 -0.828 -2.025 1.00 75.35 O ATOM 656 CB ILE A 40 -9.162 2.251 -2.010 1.00 61.11 C ATOM 657 CG1 ILE A 40 -9.021 3.370 -3.069 1.00 22.30 C ATOM 658 CG2 ILE A 40 -7.872 1.414 -2.027 1.00 14.32 C ATOM 659 CD1 ILE A 40 -9.157 4.753 -2.459 1.00 40.35 C ATOM 0 H ILE A 40 -11.231 3.287 -1.362 1.00 62.43 H new ATOM 0 HA ILE A 40 -10.568 1.254 -3.304 1.00 74.34 H new ATOM 0 HB ILE A 40 -9.232 2.596 -0.978 1.00 61.11 H new ATOM 0 HG12 ILE A 40 -8.051 3.284 -3.560 1.00 22.30 H new ATOM 0 HG13 ILE A 40 -9.781 3.238 -3.839 1.00 22.30 H new ATOM 0 HG21 ILE A 40 -7.015 2.062 -1.842 1.00 14.32 H new ATOM 0 HG22 ILE A 40 -7.924 0.650 -1.251 1.00 14.32 H new ATOM 0 HG23 ILE A 40 -7.761 0.936 -3.000 1.00 14.32 H new ATOM 0 HD11 ILE A 40 -9.051 5.507 -3.239 1.00 40.35 H new ATOM 0 HD12 ILE A 40 -10.137 4.850 -1.991 1.00 40.35 H new ATOM 0 HD13 ILE A 40 -8.381 4.897 -1.708 1.00 40.35 H new ATOM 671 N ALA A 41 -11.402 0.138 -0.421 1.00 63.54 N ATOM 672 CA ALA A 41 -11.727 -1.093 0.286 1.00 42.23 C ATOM 673 C ALA A 41 -12.837 -1.817 -0.453 1.00 43.21 C ATOM 674 O ALA A 41 -12.771 -3.038 -0.602 1.00 40.33 O ATOM 675 CB ALA A 41 -12.155 -0.802 1.729 1.00 12.15 C ATOM 0 H ALA A 41 -11.792 0.971 0.020 1.00 63.54 H new ATOM 0 HA ALA A 41 -10.838 -1.723 0.321 1.00 42.23 H new ATOM 0 HB1 ALA A 41 -12.392 -1.738 2.234 1.00 12.15 H new ATOM 0 HB2 ALA A 41 -11.343 -0.301 2.256 1.00 12.15 H new ATOM 0 HB3 ALA A 41 -13.035 -0.159 1.725 1.00 12.15 H new ATOM 681 N HIS A 42 -13.832 -1.070 -0.941 1.00 35.22 N ATOM 682 CA HIS A 42 -14.846 -1.647 -1.794 1.00 3.25 C ATOM 683 C HIS A 42 -14.199 -2.137 -3.080 1.00 31.41 C ATOM 684 O HIS A 42 -14.474 -3.259 -3.510 1.00 43.12 O ATOM 685 CB HIS A 42 -15.936 -0.621 -2.112 1.00 21.41 C ATOM 686 CG HIS A 42 -17.059 -1.231 -2.903 1.00 63.54 C ATOM 687 ND1 HIS A 42 -18.245 -1.677 -2.381 1.00 54.40 N ATOM 688 CD2 HIS A 42 -17.054 -1.518 -4.243 1.00 1.25 C ATOM 689 CE1 HIS A 42 -18.946 -2.219 -3.390 1.00 21.55 C ATOM 690 NE2 HIS A 42 -18.275 -2.125 -4.546 1.00 32.32 N ATOM 0 H HIS A 42 -13.947 -0.074 -0.755 1.00 35.22 H new ATOM 0 HA HIS A 42 -15.311 -2.485 -1.275 1.00 3.25 H new ATOM 0 HB2 HIS A 42 -16.328 -0.207 -1.183 1.00 21.41 H new ATOM 0 HB3 HIS A 42 -15.504 0.207 -2.673 1.00 21.41 H new ATOM 0 HD2 HIS A 42 -16.253 -1.313 -4.937 1.00 1.25 H new ATOM 0 HE1 HIS A 42 -19.921 -2.671 -3.284 1.00 21.55 H new ATOM 0 HE2 HIS A 42 -18.593 -2.435 -5.464 1.00 32.32 H new ATOM 698 N ALA A 43 -13.353 -1.292 -3.675 1.00 32.13 N ATOM 699 CA ALA A 43 -12.913 -1.439 -5.055 1.00 62.30 C ATOM 700 C ALA A 43 -12.071 -2.707 -5.233 1.00 73.41 C ATOM 701 O ALA A 43 -12.049 -3.309 -6.305 1.00 3.25 O ATOM 702 CB ALA A 43 -12.140 -0.174 -5.453 1.00 22.50 C ATOM 0 H ALA A 43 -12.953 -0.481 -3.203 1.00 32.13 H new ATOM 0 HA ALA A 43 -13.775 -1.551 -5.712 1.00 62.30 H new ATOM 0 HB1 ALA A 43 -11.801 -0.264 -6.485 1.00 22.50 H new ATOM 0 HB2 ALA A 43 -12.791 0.695 -5.360 1.00 22.50 H new ATOM 0 HB3 ALA A 43 -11.278 -0.053 -4.797 1.00 22.50 H new ATOM 708 N LEU A 44 -11.421 -3.150 -4.156 1.00 34.43 N ATOM 709 CA LEU A 44 -10.538 -4.310 -4.117 1.00 2.15 C ATOM 710 C LEU A 44 -11.155 -5.440 -3.292 1.00 44.34 C ATOM 711 O LEU A 44 -10.472 -6.407 -2.950 1.00 71.20 O ATOM 712 CB LEU A 44 -9.179 -3.868 -3.564 1.00 35.12 C ATOM 713 CG LEU A 44 -8.478 -2.812 -4.440 1.00 14.35 C ATOM 714 CD1 LEU A 44 -7.196 -2.360 -3.738 1.00 44.43 C ATOM 715 CD2 LEU A 44 -8.204 -3.330 -5.856 1.00 31.54 C ATOM 0 H LEU A 44 -11.501 -2.689 -3.250 1.00 34.43 H new ATOM 0 HA LEU A 44 -10.397 -4.707 -5.122 1.00 2.15 H new ATOM 0 HB2 LEU A 44 -9.317 -3.464 -2.561 1.00 35.12 H new ATOM 0 HB3 LEU A 44 -8.532 -4.740 -3.471 1.00 35.12 H new ATOM 0 HG LEU A 44 -9.140 -1.954 -4.562 1.00 14.35 H new ATOM 0 HD11 LEU A 44 -6.691 -1.612 -4.349 1.00 44.43 H new ATOM 0 HD12 LEU A 44 -7.445 -1.929 -2.768 1.00 44.43 H new ATOM 0 HD13 LEU A 44 -6.538 -3.217 -3.596 1.00 44.43 H new ATOM 0 HD21 LEU A 44 -7.709 -2.553 -6.438 1.00 31.54 H new ATOM 0 HD22 LEU A 44 -7.562 -4.209 -5.804 1.00 31.54 H new ATOM 0 HD23 LEU A 44 -9.146 -3.597 -6.334 1.00 31.54 H new ATOM 727 N LYS A 45 -12.448 -5.313 -2.973 1.00 11.03 N ATOM 728 CA LYS A 45 -13.282 -6.288 -2.280 1.00 71.33 C ATOM 729 C LYS A 45 -12.736 -6.689 -0.911 1.00 73.44 C ATOM 730 O LYS A 45 -12.989 -7.791 -0.416 1.00 4.44 O ATOM 731 CB LYS A 45 -13.582 -7.453 -3.239 1.00 73.34 C ATOM 732 CG LYS A 45 -15.074 -7.808 -3.326 1.00 12.15 C ATOM 733 CD LYS A 45 -15.624 -8.369 -2.008 1.00 40.02 C ATOM 734 CE LYS A 45 -17.030 -8.959 -2.160 1.00 44.31 C ATOM 735 NZ LYS A 45 -18.070 -7.935 -2.382 1.00 75.53 N ATOM 0 H LYS A 45 -12.969 -4.469 -3.210 1.00 11.03 H new ATOM 0 HA LYS A 45 -14.236 -5.832 -2.017 1.00 71.33 H new ATOM 0 HB2 LYS A 45 -13.219 -7.196 -4.234 1.00 73.34 H new ATOM 0 HB3 LYS A 45 -13.026 -8.333 -2.914 1.00 73.34 H new ATOM 0 HG2 LYS A 45 -15.640 -6.918 -3.602 1.00 12.15 H new ATOM 0 HG3 LYS A 45 -15.224 -8.540 -4.119 1.00 12.15 H new ATOM 0 HD2 LYS A 45 -14.949 -9.140 -1.636 1.00 40.02 H new ATOM 0 HD3 LYS A 45 -15.646 -7.576 -1.261 1.00 40.02 H new ATOM 0 HE2 LYS A 45 -17.035 -9.659 -2.995 1.00 44.31 H new ATOM 0 HE3 LYS A 45 -17.276 -9.529 -1.264 1.00 44.31 H new ATOM 0 HZ1 LYS A 45 -18.997 -8.397 -2.477 1.00 75.53 H new ATOM 0 HZ2 LYS A 45 -18.090 -7.280 -1.574 1.00 75.53 H new ATOM 0 HZ3 LYS A 45 -17.856 -7.406 -3.251 1.00 75.53 H new ATOM 749 N LEU A 46 -11.994 -5.795 -0.279 1.00 43.24 N ATOM 750 CA LEU A 46 -11.374 -5.982 1.031 1.00 35.14 C ATOM 751 C LEU A 46 -12.340 -5.548 2.144 1.00 54.30 C ATOM 752 O LEU A 46 -13.494 -5.201 1.872 1.00 15.04 O ATOM 753 CB LEU A 46 -10.024 -5.234 1.039 1.00 33.23 C ATOM 754 CG LEU A 46 -8.934 -6.052 0.314 1.00 31.45 C ATOM 755 CD1 LEU A 46 -7.739 -5.187 -0.080 1.00 40.11 C ATOM 756 CD2 LEU A 46 -8.412 -7.205 1.176 1.00 61.44 C ATOM 0 H LEU A 46 -11.796 -4.878 -0.679 1.00 43.24 H new ATOM 0 HA LEU A 46 -11.164 -7.034 1.227 1.00 35.14 H new ATOM 0 HB2 LEU A 46 -10.139 -4.264 0.555 1.00 33.23 H new ATOM 0 HB3 LEU A 46 -9.716 -5.042 2.067 1.00 33.23 H new ATOM 0 HG LEU A 46 -9.416 -6.448 -0.580 1.00 31.45 H new ATOM 0 HD11 LEU A 46 -6.996 -5.802 -0.587 1.00 40.11 H new ATOM 0 HD12 LEU A 46 -8.070 -4.392 -0.749 1.00 40.11 H new ATOM 0 HD13 LEU A 46 -7.297 -4.748 0.814 1.00 40.11 H new ATOM 0 HD21 LEU A 46 -7.647 -7.753 0.626 1.00 61.44 H new ATOM 0 HD22 LEU A 46 -7.983 -6.807 2.095 1.00 61.44 H new ATOM 0 HD23 LEU A 46 -9.234 -7.877 1.421 1.00 61.44 H new ATOM 768 N SER A 47 -11.912 -5.649 3.408 1.00 42.32 N ATOM 769 CA SER A 47 -12.505 -4.894 4.514 1.00 55.10 C ATOM 770 C SER A 47 -11.645 -3.648 4.715 1.00 41.54 C ATOM 771 O SER A 47 -10.429 -3.720 4.516 1.00 32.13 O ATOM 772 CB SER A 47 -12.496 -5.716 5.817 1.00 21.41 C ATOM 773 OG SER A 47 -13.298 -6.883 5.733 1.00 41.44 O ATOM 0 H SER A 47 -11.144 -6.258 3.691 1.00 42.32 H new ATOM 0 HA SER A 47 -13.540 -4.646 4.278 1.00 55.10 H new ATOM 0 HB2 SER A 47 -11.471 -6.001 6.055 1.00 21.41 H new ATOM 0 HB3 SER A 47 -12.853 -5.093 6.637 1.00 21.41 H new ATOM 0 HG SER A 47 -13.257 -7.370 6.583 1.00 41.44 H new ATOM 779 N GLU A 48 -12.233 -2.550 5.201 1.00 22.43 N ATOM 780 CA GLU A 48 -11.549 -1.282 5.484 1.00 31.24 C ATOM 781 C GLU A 48 -10.293 -1.491 6.345 1.00 1.13 C ATOM 782 O GLU A 48 -9.291 -0.795 6.180 1.00 13.32 O ATOM 783 CB GLU A 48 -12.509 -0.322 6.213 1.00 73.04 C ATOM 784 CG GLU A 48 -13.754 0.065 5.400 1.00 12.51 C ATOM 785 CD GLU A 48 -14.756 0.842 6.259 1.00 14.53 C ATOM 786 OE1 GLU A 48 -14.650 2.088 6.360 1.00 71.41 O ATOM 787 OE2 GLU A 48 -15.651 0.209 6.867 1.00 11.13 O ATOM 0 H GLU A 48 -13.230 -2.517 5.415 1.00 22.43 H new ATOM 0 HA GLU A 48 -11.241 -0.855 4.530 1.00 31.24 H new ATOM 0 HB2 GLU A 48 -12.829 -0.786 7.146 1.00 73.04 H new ATOM 0 HB3 GLU A 48 -11.966 0.585 6.477 1.00 73.04 H new ATOM 0 HG2 GLU A 48 -13.459 0.671 4.543 1.00 12.51 H new ATOM 0 HG3 GLU A 48 -14.228 -0.834 5.006 1.00 12.51 H new ATOM 794 N VAL A 49 -10.345 -2.458 7.262 1.00 62.21 N ATOM 795 CA VAL A 49 -9.253 -2.873 8.132 1.00 23.14 C ATOM 796 C VAL A 49 -8.069 -3.397 7.318 1.00 13.51 C ATOM 797 O VAL A 49 -6.955 -2.922 7.517 1.00 64.12 O ATOM 798 CB VAL A 49 -9.799 -3.922 9.127 1.00 71.43 C ATOM 799 CG1 VAL A 49 -8.732 -4.569 10.013 1.00 61.14 C ATOM 800 CG2 VAL A 49 -10.850 -3.268 10.027 1.00 21.15 C ATOM 0 H VAL A 49 -11.195 -2.998 7.423 1.00 62.21 H new ATOM 0 HA VAL A 49 -8.872 -2.020 8.694 1.00 23.14 H new ATOM 0 HB VAL A 49 -10.223 -4.719 8.517 1.00 71.43 H new ATOM 0 HG11 VAL A 49 -9.202 -5.292 10.680 1.00 61.14 H new ATOM 0 HG12 VAL A 49 -7.998 -5.077 9.387 1.00 61.14 H new ATOM 0 HG13 VAL A 49 -8.234 -3.800 10.604 1.00 61.14 H new ATOM 0 HG21 VAL A 49 -11.237 -4.006 10.730 1.00 21.15 H new ATOM 0 HG22 VAL A 49 -10.395 -2.445 10.578 1.00 21.15 H new ATOM 0 HG23 VAL A 49 -11.667 -2.887 9.415 1.00 21.15 H new ATOM 810 N GLN A 50 -8.277 -4.333 6.389 1.00 52.33 N ATOM 811 CA GLN A 50 -7.179 -4.921 5.636 1.00 42.52 C ATOM 812 C GLN A 50 -6.397 -3.825 4.909 1.00 75.40 C ATOM 813 O GLN A 50 -5.166 -3.858 4.894 1.00 64.43 O ATOM 814 CB GLN A 50 -7.707 -5.944 4.623 1.00 63.20 C ATOM 815 CG GLN A 50 -8.532 -7.103 5.194 1.00 1.35 C ATOM 816 CD GLN A 50 -7.869 -7.765 6.396 1.00 23.31 C ATOM 817 OE1 GLN A 50 -8.289 -7.540 7.527 1.00 64.04 O ATOM 818 NE2 GLN A 50 -6.844 -8.570 6.196 1.00 22.41 N ATOM 0 H GLN A 50 -9.198 -4.697 6.144 1.00 52.33 H new ATOM 0 HA GLN A 50 -6.516 -5.432 6.334 1.00 42.52 H new ATOM 0 HB2 GLN A 50 -8.319 -5.416 3.892 1.00 63.20 H new ATOM 0 HB3 GLN A 50 -6.857 -6.362 4.085 1.00 63.20 H new ATOM 0 HG2 GLN A 50 -9.515 -6.734 5.485 1.00 1.35 H new ATOM 0 HG3 GLN A 50 -8.689 -7.849 4.415 1.00 1.35 H new ATOM 0 HE21 GLN A 50 -6.510 -8.744 5.248 1.00 22.41 H new ATOM 0 HE22 GLN A 50 -6.385 -9.018 6.989 1.00 22.41 H new ATOM 827 N VAL A 51 -7.116 -2.854 4.336 1.00 1.13 N ATOM 828 CA VAL A 51 -6.538 -1.713 3.642 1.00 74.43 C ATOM 829 C VAL A 51 -5.745 -0.854 4.623 1.00 1.33 C ATOM 830 O VAL A 51 -4.583 -0.541 4.362 1.00 40.31 O ATOM 831 CB VAL A 51 -7.636 -0.881 2.947 1.00 73.33 C ATOM 832 CG1 VAL A 51 -6.993 0.062 1.928 1.00 20.24 C ATOM 833 CG2 VAL A 51 -8.685 -1.745 2.247 1.00 34.54 C ATOM 0 H VAL A 51 -8.136 -2.845 4.345 1.00 1.13 H new ATOM 0 HA VAL A 51 -5.860 -2.079 2.871 1.00 74.43 H new ATOM 0 HB VAL A 51 -8.151 -0.317 3.725 1.00 73.33 H new ATOM 0 HG11 VAL A 51 -7.768 0.650 1.437 1.00 20.24 H new ATOM 0 HG12 VAL A 51 -6.299 0.730 2.438 1.00 20.24 H new ATOM 0 HG13 VAL A 51 -6.453 -0.522 1.182 1.00 20.24 H new ATOM 0 HG21 VAL A 51 -9.430 -1.103 1.777 1.00 34.54 H new ATOM 0 HG22 VAL A 51 -8.202 -2.358 1.486 1.00 34.54 H new ATOM 0 HG23 VAL A 51 -9.171 -2.391 2.978 1.00 34.54 H new ATOM 843 N LYS A 52 -6.340 -0.476 5.764 1.00 60.02 N ATOM 844 CA LYS A 52 -5.688 0.421 6.717 1.00 2.22 C ATOM 845 C LYS A 52 -4.387 -0.189 7.242 1.00 24.00 C ATOM 846 O LYS A 52 -3.477 0.548 7.616 1.00 64.34 O ATOM 847 CB LYS A 52 -6.658 0.818 7.848 1.00 42.35 C ATOM 848 CG LYS A 52 -6.574 0.000 9.129 1.00 55.31 C ATOM 849 CD LYS A 52 -7.762 0.368 10.014 1.00 40.54 C ATOM 850 CE LYS A 52 -7.770 -0.589 11.193 1.00 14.53 C ATOM 851 NZ LYS A 52 -8.576 -0.076 12.318 1.00 21.21 N ATOM 0 H LYS A 52 -7.272 -0.780 6.045 1.00 60.02 H new ATOM 0 HA LYS A 52 -5.414 1.340 6.199 1.00 2.22 H new ATOM 0 HB2 LYS A 52 -6.481 1.864 8.098 1.00 42.35 H new ATOM 0 HB3 LYS A 52 -7.676 0.749 7.465 1.00 42.35 H new ATOM 0 HG2 LYS A 52 -6.587 -1.066 8.900 1.00 55.31 H new ATOM 0 HG3 LYS A 52 -5.637 0.203 9.648 1.00 55.31 H new ATOM 0 HD2 LYS A 52 -7.678 1.399 10.358 1.00 40.54 H new ATOM 0 HD3 LYS A 52 -8.694 0.294 9.454 1.00 40.54 H new ATOM 0 HE2 LYS A 52 -8.166 -1.553 10.874 1.00 14.53 H new ATOM 0 HE3 LYS A 52 -6.747 -0.759 11.528 1.00 14.53 H new ATOM 0 HZ1 LYS A 52 -8.554 -0.760 13.101 1.00 21.21 H new ATOM 0 HZ2 LYS A 52 -8.184 0.832 12.640 1.00 21.21 H new ATOM 0 HZ3 LYS A 52 -9.559 0.062 12.006 1.00 21.21 H new ATOM 865 N ILE A 53 -4.286 -1.521 7.291 1.00 15.31 N ATOM 866 CA ILE A 53 -3.070 -2.201 7.706 1.00 55.31 C ATOM 867 C ILE A 53 -2.026 -2.166 6.580 1.00 0.14 C ATOM 868 O ILE A 53 -0.837 -2.114 6.891 1.00 52.52 O ATOM 869 CB ILE A 53 -3.382 -3.637 8.181 1.00 72.21 C ATOM 870 CG1 ILE A 53 -4.351 -3.664 9.388 1.00 12.53 C ATOM 871 CG2 ILE A 53 -2.092 -4.378 8.595 1.00 72.31 C ATOM 872 CD1 ILE A 53 -5.123 -4.985 9.477 1.00 41.44 C ATOM 0 H ILE A 53 -5.048 -2.152 7.043 1.00 15.31 H new ATOM 0 HA ILE A 53 -2.640 -1.675 8.558 1.00 55.31 H new ATOM 0 HB ILE A 53 -3.854 -4.133 7.333 1.00 72.21 H new ATOM 0 HG12 ILE A 53 -3.787 -3.511 10.308 1.00 12.53 H new ATOM 0 HG13 ILE A 53 -5.056 -2.837 9.305 1.00 12.53 H new ATOM 0 HG21 ILE A 53 -2.342 -5.386 8.925 1.00 72.31 H new ATOM 0 HG22 ILE A 53 -1.414 -4.432 7.743 1.00 72.31 H new ATOM 0 HG23 ILE A 53 -1.608 -3.839 9.410 1.00 72.31 H new ATOM 0 HD11 ILE A 53 -5.790 -4.959 10.338 1.00 41.44 H new ATOM 0 HD12 ILE A 53 -5.708 -5.126 8.568 1.00 41.44 H new ATOM 0 HD13 ILE A 53 -4.420 -5.811 9.588 1.00 41.44 H new ATOM 884 N TRP A 54 -2.400 -2.171 5.296 1.00 20.13 N ATOM 885 CA TRP A 54 -1.414 -2.058 4.222 1.00 41.41 C ATOM 886 C TRP A 54 -0.771 -0.668 4.256 1.00 33.20 C ATOM 887 O TRP A 54 0.443 -0.557 4.428 1.00 72.22 O ATOM 888 CB TRP A 54 -2.017 -2.400 2.850 1.00 60.14 C ATOM 889 CG TRP A 54 -1.033 -2.979 1.867 1.00 52.30 C ATOM 890 CD1 TRP A 54 -0.813 -4.304 1.696 1.00 42.23 C ATOM 891 CD2 TRP A 54 -0.206 -2.306 0.857 1.00 1.34 C ATOM 892 NE1 TRP A 54 0.137 -4.494 0.710 1.00 1.34 N ATOM 893 CE2 TRP A 54 0.549 -3.297 0.160 1.00 51.33 C ATOM 894 CE3 TRP A 54 -0.069 -0.977 0.394 1.00 43.42 C ATOM 895 CZ2 TRP A 54 1.423 -2.975 -0.895 1.00 0.44 C ATOM 896 CZ3 TRP A 54 0.726 -0.664 -0.733 1.00 0.00 C ATOM 897 CH2 TRP A 54 1.474 -1.659 -1.370 1.00 75.44 C ATOM 0 H TRP A 54 -3.367 -2.251 4.980 1.00 20.13 H new ATOM 0 HA TRP A 54 -0.629 -2.796 4.387 1.00 41.41 H new ATOM 0 HB2 TRP A 54 -2.832 -3.110 2.991 1.00 60.14 H new ATOM 0 HB3 TRP A 54 -2.452 -1.497 2.422 1.00 60.14 H new ATOM 0 HD1 TRP A 54 -1.305 -5.092 2.246 1.00 42.23 H new ATOM 0 HE1 TRP A 54 0.490 -5.407 0.424 1.00 1.34 H new ATOM 0 HE3 TRP A 54 -0.584 -0.182 0.913 1.00 43.42 H new ATOM 0 HZ2 TRP A 54 2.049 -3.737 -1.335 1.00 0.44 H new ATOM 0 HZ3 TRP A 54 0.756 0.350 -1.104 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.088 -1.414 -2.224 1.00 75.44 H new ATOM 908 N PHE A 55 -1.577 0.394 4.172 1.00 12.11 N ATOM 909 CA PHE A 55 -1.066 1.761 4.021 1.00 15.10 C ATOM 910 C PHE A 55 -0.225 2.223 5.227 1.00 51.12 C ATOM 911 O PHE A 55 0.664 3.064 5.071 1.00 54.34 O ATOM 912 CB PHE A 55 -2.229 2.741 3.804 1.00 31.41 C ATOM 913 CG PHE A 55 -2.830 2.828 2.407 1.00 44.32 C ATOM 914 CD1 PHE A 55 -3.915 2.010 2.045 1.00 52.05 C ATOM 915 CD2 PHE A 55 -2.381 3.807 1.496 1.00 43.43 C ATOM 916 CE1 PHE A 55 -4.565 2.198 0.810 1.00 44.13 C ATOM 917 CE2 PHE A 55 -3.047 3.998 0.267 1.00 11.40 C ATOM 918 CZ PHE A 55 -4.145 3.198 -0.073 1.00 4.32 C ATOM 0 H PHE A 55 -2.595 0.333 4.206 1.00 12.11 H new ATOM 0 HA PHE A 55 -0.411 1.754 3.150 1.00 15.10 H new ATOM 0 HB2 PHE A 55 -3.027 2.473 4.496 1.00 31.41 H new ATOM 0 HB3 PHE A 55 -1.885 3.737 4.084 1.00 31.41 H new ATOM 0 HD1 PHE A 55 -4.251 1.234 2.717 1.00 52.05 H new ATOM 0 HD2 PHE A 55 -1.522 4.414 1.741 1.00 43.43 H new ATOM 0 HE1 PHE A 55 -5.397 1.563 0.542 1.00 44.13 H new ATOM 0 HE2 PHE A 55 -2.709 4.764 -0.415 1.00 11.40 H new ATOM 0 HZ PHE A 55 -4.663 3.352 -1.008 1.00 4.32 H new ATOM 928 N GLN A 56 -0.459 1.702 6.435 1.00 53.54 N ATOM 929 CA GLN A 56 0.382 2.019 7.591 1.00 51.51 C ATOM 930 C GLN A 56 1.724 1.288 7.551 1.00 71.35 C ATOM 931 O GLN A 56 2.738 1.788 8.049 1.00 44.11 O ATOM 932 CB GLN A 56 -0.345 1.659 8.895 1.00 54.32 C ATOM 933 CG GLN A 56 -0.584 0.166 9.062 1.00 33.04 C ATOM 934 CD GLN A 56 -1.307 -0.224 10.335 1.00 55.25 C ATOM 935 OE1 GLN A 56 -0.716 -0.873 11.195 1.00 33.03 O ATOM 936 NE2 GLN A 56 -2.582 0.100 10.444 1.00 14.33 N ATOM 0 H GLN A 56 -1.224 1.059 6.637 1.00 53.54 H new ATOM 0 HA GLN A 56 0.578 3.091 7.552 1.00 51.51 H new ATOM 0 HB2 GLN A 56 0.239 2.022 9.740 1.00 54.32 H new ATOM 0 HB3 GLN A 56 -1.303 2.178 8.923 1.00 54.32 H new ATOM 0 HG2 GLN A 56 -1.160 -0.193 8.209 1.00 33.04 H new ATOM 0 HG3 GLN A 56 0.378 -0.347 9.035 1.00 33.04 H new ATOM 0 HE21 GLN A 56 -3.036 0.640 9.707 1.00 14.33 H new ATOM 0 HE22 GLN A 56 -3.113 -0.190 11.265 1.00 14.33 H new ATOM 945 N ASN A 57 1.715 0.067 7.014 1.00 32.42 N ATOM 946 CA ASN A 57 2.879 -0.794 6.941 1.00 23.32 C ATOM 947 C ASN A 57 3.781 -0.304 5.828 1.00 42.22 C ATOM 948 O ASN A 57 5.004 -0.451 5.891 1.00 12.33 O ATOM 949 CB ASN A 57 2.435 -2.241 6.678 1.00 74.04 C ATOM 950 CG ASN A 57 2.318 -2.993 7.988 1.00 60.40 C ATOM 951 OD1 ASN A 57 3.304 -3.556 8.454 1.00 20.22 O ATOM 952 ND2 ASN A 57 1.170 -2.975 8.635 1.00 73.40 N ATOM 0 H ASN A 57 0.877 -0.353 6.611 1.00 32.42 H new ATOM 0 HA ASN A 57 3.426 -0.767 7.884 1.00 23.32 H new ATOM 0 HB2 ASN A 57 1.477 -2.247 6.159 1.00 74.04 H new ATOM 0 HB3 ASN A 57 3.154 -2.738 6.027 1.00 74.04 H new ATOM 0 HD21 ASN A 57 1.088 -3.435 9.542 1.00 73.40 H new ATOM 0 HD22 ASN A 57 0.363 -2.501 8.229 1.00 73.40 H new ATOM 959 N GLU A 58 3.172 0.282 4.805 1.00 64.22 N ATOM 960 CA GLU A 58 3.887 0.757 3.646 1.00 1.24 C ATOM 961 C GLU A 58 4.500 2.113 3.965 1.00 14.00 C ATOM 962 O GLU A 58 5.623 2.343 3.537 1.00 35.53 O ATOM 963 CB GLU A 58 2.973 0.796 2.428 1.00 75.23 C ATOM 964 CG GLU A 58 2.353 2.159 2.167 1.00 15.04 C ATOM 965 CD GLU A 58 1.610 2.178 0.864 1.00 12.31 C ATOM 966 OE1 GLU A 58 2.277 1.965 -0.173 1.00 54.22 O ATOM 967 OE2 GLU A 58 0.406 2.484 0.898 1.00 72.43 O ATOM 0 H GLU A 58 2.165 0.438 4.764 1.00 64.22 H new ATOM 0 HA GLU A 58 4.696 0.071 3.396 1.00 1.24 H new ATOM 0 HB2 GLU A 58 3.542 0.492 1.549 1.00 75.23 H new ATOM 0 HB3 GLU A 58 2.176 0.064 2.560 1.00 75.23 H new ATOM 0 HG2 GLU A 58 1.673 2.413 2.980 1.00 15.04 H new ATOM 0 HG3 GLU A 58 3.133 2.920 2.154 1.00 15.04 H new ATOM 974 N ARG A 59 3.811 3.006 4.706 1.00 34.50 N ATOM 975 CA ARG A 59 4.344 4.343 4.977 1.00 4.01 C ATOM 976 C ARG A 59 5.720 4.187 5.613 1.00 3.43 C ATOM 977 O ARG A 59 6.659 4.854 5.200 1.00 64.15 O ATOM 978 CB ARG A 59 3.376 5.202 5.818 1.00 61.02 C ATOM 979 CG ARG A 59 3.669 6.724 5.801 1.00 4.24 C ATOM 980 CD ARG A 59 3.289 7.437 4.485 1.00 75.54 C ATOM 981 NE ARG A 59 3.483 8.897 4.551 1.00 35.40 N ATOM 982 CZ ARG A 59 3.400 9.798 3.559 1.00 3.03 C ATOM 983 NH1 ARG A 59 3.013 9.440 2.341 1.00 52.34 N ATOM 984 NH2 ARG A 59 3.716 11.070 3.788 1.00 74.24 N ATOM 0 H ARG A 59 2.897 2.822 5.119 1.00 34.50 H new ATOM 0 HA ARG A 59 4.450 4.894 4.043 1.00 4.01 H new ATOM 0 HB2 ARG A 59 2.361 5.038 5.456 1.00 61.02 H new ATOM 0 HB3 ARG A 59 3.407 4.853 6.850 1.00 61.02 H new ATOM 0 HG2 ARG A 59 3.129 7.194 6.623 1.00 4.24 H new ATOM 0 HG3 ARG A 59 4.732 6.878 5.989 1.00 4.24 H new ATOM 0 HD2 ARG A 59 3.889 7.032 3.671 1.00 75.54 H new ATOM 0 HD3 ARG A 59 2.246 7.224 4.249 1.00 75.54 H new ATOM 0 HE ARG A 59 3.710 9.272 5.472 1.00 35.40 H new ATOM 0 HH11 ARG A 59 2.773 8.468 2.147 1.00 52.34 H new ATOM 0 HH12 ARG A 59 2.955 10.137 1.599 1.00 52.34 H new ATOM 0 HH21 ARG A 59 4.021 11.360 4.717 1.00 74.24 H new ATOM 0 HH22 ARG A 59 3.653 11.755 3.035 1.00 74.24 H new ATOM 998 N ALA A 60 5.852 3.223 6.523 1.00 3.41 N ATOM 999 CA ALA A 60 7.111 2.899 7.180 1.00 2.10 C ATOM 1000 C ALA A 60 8.118 2.315 6.183 1.00 42.03 C ATOM 1001 O ALA A 60 9.242 2.809 6.079 1.00 2.10 O ATOM 1002 CB ALA A 60 6.847 1.935 8.342 1.00 53.31 C ATOM 0 H ALA A 60 5.074 2.638 6.827 1.00 3.41 H new ATOM 0 HA ALA A 60 7.551 3.813 7.579 1.00 2.10 H new ATOM 0 HB1 ALA A 60 7.789 1.692 8.834 1.00 53.31 H new ATOM 0 HB2 ALA A 60 6.174 2.405 9.059 1.00 53.31 H new ATOM 0 HB3 ALA A 60 6.391 1.022 7.960 1.00 53.31 H new ATOM 1008 N LYS A 61 7.732 1.281 5.426 1.00 73.51 N ATOM 1009 CA LYS A 61 8.605 0.565 4.518 1.00 73.51 C ATOM 1010 C LYS A 61 9.072 1.466 3.369 1.00 53.45 C ATOM 1011 O LYS A 61 10.163 1.246 2.838 1.00 75.11 O ATOM 1012 CB LYS A 61 7.814 -0.689 4.091 1.00 4.33 C ATOM 1013 CG LYS A 61 8.295 -1.293 2.785 1.00 40.11 C ATOM 1014 CD LYS A 61 7.538 -2.542 2.318 1.00 71.23 C ATOM 1015 CE LYS A 61 7.930 -2.862 0.871 1.00 44.21 C ATOM 1016 NZ LYS A 61 7.421 -4.164 0.381 1.00 54.40 N ATOM 0 H LYS A 61 6.779 0.918 5.436 1.00 73.51 H new ATOM 0 HA LYS A 61 9.542 0.254 4.980 1.00 73.51 H new ATOM 0 HB2 LYS A 61 7.887 -1.440 4.878 1.00 4.33 H new ATOM 0 HB3 LYS A 61 6.760 -0.429 3.995 1.00 4.33 H new ATOM 0 HG2 LYS A 61 8.224 -0.534 2.006 1.00 40.11 H new ATOM 0 HG3 LYS A 61 9.350 -1.546 2.889 1.00 40.11 H new ATOM 0 HD2 LYS A 61 7.773 -3.387 2.966 1.00 71.23 H new ATOM 0 HD3 LYS A 61 6.463 -2.377 2.387 1.00 71.23 H new ATOM 0 HE2 LYS A 61 7.557 -2.070 0.221 1.00 44.21 H new ATOM 0 HE3 LYS A 61 9.017 -2.855 0.790 1.00 44.21 H new ATOM 0 HZ1 LYS A 61 7.727 -4.308 -0.603 1.00 54.40 H new ATOM 0 HZ2 LYS A 61 7.796 -4.930 0.976 1.00 54.40 H new ATOM 0 HZ3 LYS A 61 6.382 -4.169 0.425 1.00 54.40 H new ATOM 1030 N TRP A 62 8.278 2.467 2.978 1.00 40.11 N ATOM 1031 CA TRP A 62 8.659 3.471 2.002 1.00 14.43 C ATOM 1032 C TRP A 62 9.546 4.530 2.651 1.00 41.25 C ATOM 1033 O TRP A 62 10.543 4.926 2.059 1.00 21.32 O ATOM 1034 CB TRP A 62 7.440 4.110 1.329 1.00 75.35 C ATOM 1035 CG TRP A 62 7.694 4.557 -0.081 1.00 62.11 C ATOM 1036 CD1 TRP A 62 7.295 3.912 -1.203 1.00 4.11 C ATOM 1037 CD2 TRP A 62 8.436 5.723 -0.547 1.00 42.42 C ATOM 1038 NE1 TRP A 62 7.713 4.606 -2.318 1.00 52.03 N ATOM 1039 CE2 TRP A 62 8.456 5.710 -1.973 1.00 14.12 C ATOM 1040 CE3 TRP A 62 9.114 6.781 0.093 1.00 15.00 C ATOM 1041 CZ2 TRP A 62 9.126 6.683 -2.722 1.00 3.40 C ATOM 1042 CZ3 TRP A 62 9.839 7.733 -0.645 1.00 53.13 C ATOM 1043 CH2 TRP A 62 9.838 7.686 -2.050 1.00 13.24 C ATOM 0 H TRP A 62 7.335 2.598 3.343 1.00 40.11 H new ATOM 0 HA TRP A 62 9.227 2.972 1.217 1.00 14.43 H new ATOM 0 HB2 TRP A 62 6.618 3.394 1.331 1.00 75.35 H new ATOM 0 HB3 TRP A 62 7.118 4.967 1.920 1.00 75.35 H new ATOM 0 HD1 TRP A 62 6.733 2.990 -1.221 1.00 4.11 H new ATOM 0 HE1 TRP A 62 7.498 4.335 -3.278 1.00 52.03 H new ATOM 0 HE3 TRP A 62 9.076 6.861 1.169 1.00 15.00 H new ATOM 0 HZ2 TRP A 62 9.095 6.662 -3.801 1.00 3.40 H new ATOM 0 HZ3 TRP A 62 10.398 8.502 -0.132 1.00 53.13 H new ATOM 0 HH2 TRP A 62 10.388 8.425 -2.614 1.00 13.24 H new ATOM 1054 N LYS A 63 9.252 4.970 3.879 1.00 31.34 N ATOM 1055 CA LYS A 63 10.107 5.925 4.582 1.00 41.45 C ATOM 1056 C LYS A 63 11.542 5.430 4.744 1.00 75.44 C ATOM 1057 O LYS A 63 12.419 6.273 4.920 1.00 73.45 O ATOM 1058 CB LYS A 63 9.494 6.306 5.941 1.00 23.14 C ATOM 1059 CG LYS A 63 8.463 7.448 5.847 1.00 74.11 C ATOM 1060 CD LYS A 63 8.691 8.526 6.913 1.00 55.51 C ATOM 1061 CE LYS A 63 9.973 9.301 6.596 1.00 23.44 C ATOM 1062 NZ LYS A 63 10.299 10.272 7.650 1.00 43.25 N ATOM 0 H LYS A 63 8.428 4.678 4.404 1.00 31.34 H new ATOM 0 HA LYS A 63 10.160 6.818 3.960 1.00 41.45 H new ATOM 0 HB2 LYS A 63 9.015 5.428 6.374 1.00 23.14 H new ATOM 0 HB3 LYS A 63 10.292 6.602 6.622 1.00 23.14 H new ATOM 0 HG2 LYS A 63 8.516 7.902 4.857 1.00 74.11 H new ATOM 0 HG3 LYS A 63 7.459 7.038 5.957 1.00 74.11 H new ATOM 0 HD2 LYS A 63 7.841 9.207 6.943 1.00 55.51 H new ATOM 0 HD3 LYS A 63 8.766 8.067 7.899 1.00 55.51 H new ATOM 0 HE2 LYS A 63 10.801 8.602 6.478 1.00 23.44 H new ATOM 0 HE3 LYS A 63 9.857 9.822 5.645 1.00 23.44 H new ATOM 0 HZ1 LYS A 63 11.173 10.777 7.399 1.00 43.25 H new ATOM 0 HZ2 LYS A 63 9.520 10.955 7.746 1.00 43.25 H new ATOM 0 HZ3 LYS A 63 10.435 9.773 8.552 1.00 43.25 H new