USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 106 GLN : amide:sc= 0.211 K(o=1,f=-0.54) USER MOD Set 1.2: B 110 TYR OH : rot -134:sc= 0.789 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.129 K(o=0.13,f=-1.4) USER MOD Single : A 22 GLN : amide:sc= -0.248 K(o=-0.25,f=-1.8) USER MOD Single : A 24 GLN : amide:sc= -0.537 K(o=-0.54,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.447 X(o=-0.45,f=-0.84) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc=-0.00899 (180deg=-0.14) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= -0.0431 (180deg=-0.288) USER MOD Single : B 107 ASN : amide:sc= -0.495 K(o=-0.5,f=-2.3!) USER MOD Single : B 111 LYS NZ :NH3+ 161:sc= -0.0745 (180deg=-0.488) USER MOD Single : B 112 LYS NZ :NH3+ -141:sc= -0.664 (180deg=-2.59!) USER MOD Single : B 115 GLN : amide:sc= -0.407 K(o=-0.41,f=-4.5!) USER MOD Single : B 123 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 14.824 6.913 5.393 1.00 0.00 N ATOM 247 CA LEU A 16 14.158 6.927 4.098 1.00 0.00 C ATOM 248 C LEU A 16 13.149 5.787 3.997 1.00 0.00 C ATOM 249 O LEU A 16 11.999 5.995 3.602 1.00 0.00 O ATOM 250 CB LEU A 16 15.185 6.835 2.968 1.00 0.00 C ATOM 251 CG LEU A 16 14.644 7.118 1.565 1.00 0.00 C ATOM 252 CD1 LEU A 16 13.738 8.338 1.591 1.00 0.00 C ATOM 253 CD2 LEU A 16 15.798 7.324 0.602 1.00 0.00 C ATOM 0 HA LEU A 16 13.619 7.869 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.993 7.537 3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.621 5.836 2.976 1.00 0.00 H new ATOM 0 HG LEU A 16 14.057 6.264 1.226 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.358 8.531 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.902 8.156 2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.303 9.203 1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.408 7.525 -0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.402 8.169 0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.415 6.426 0.576 1.00 0.00 H new ATOM 265 N VAL A 17 13.578 4.586 4.365 1.00 0.00 N ATOM 266 CA VAL A 17 12.681 3.432 4.389 1.00 0.00 C ATOM 267 C VAL A 17 11.597 3.658 5.431 1.00 0.00 C ATOM 268 O VAL A 17 10.469 3.188 5.292 1.00 0.00 O ATOM 269 CB VAL A 17 13.430 2.111 4.695 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.823 2.156 4.106 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.478 1.817 6.191 1.00 0.00 C ATOM 0 H VAL A 17 14.536 4.384 4.650 1.00 0.00 H new ATOM 0 HA VAL A 17 12.241 3.334 3.397 1.00 0.00 H new ATOM 0 HB VAL A 17 12.876 1.296 4.229 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.342 1.223 4.326 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.757 2.288 3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.375 2.989 4.541 1.00 0.00 H new ATOM 0 HG21 VAL A 17 14.012 0.882 6.361 1.00 0.00 H new ATOM 0 HG22 VAL A 17 13.994 2.628 6.705 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.463 1.730 6.578 1.00 0.00 H new ATOM 281 N THR A 18 11.958 4.397 6.469 1.00 0.00 N ATOM 282 CA THR A 18 11.040 4.788 7.495 1.00 0.00 C ATOM 283 C THR A 18 9.940 5.657 6.898 1.00 0.00 C ATOM 284 O THR A 18 8.755 5.359 7.048 1.00 0.00 O ATOM 285 CB THR A 18 11.803 5.552 8.587 1.00 0.00 C ATOM 286 OG1 THR A 18 12.498 4.640 9.445 1.00 0.00 O ATOM 287 CG2 THR A 18 10.877 6.425 9.385 1.00 0.00 C ATOM 0 H THR A 18 12.908 4.739 6.612 1.00 0.00 H new ATOM 0 HA THR A 18 10.578 3.905 7.937 1.00 0.00 H new ATOM 0 HB THR A 18 12.534 6.196 8.099 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.981 5.142 10.134 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.445 6.954 10.151 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.399 7.148 8.724 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.114 5.808 9.860 1.00 0.00 H new ATOM 295 N GLU A 19 10.350 6.709 6.189 1.00 0.00 N ATOM 296 CA GLU A 19 9.421 7.594 5.503 1.00 0.00 C ATOM 297 C GLU A 19 8.499 6.794 4.606 1.00 0.00 C ATOM 298 O GLU A 19 7.313 7.100 4.495 1.00 0.00 O ATOM 299 CB GLU A 19 10.180 8.627 4.673 1.00 0.00 C ATOM 300 CG GLU A 19 11.056 9.545 5.506 1.00 0.00 C ATOM 301 CD GLU A 19 11.745 10.606 4.677 1.00 0.00 C ATOM 302 OE1 GLU A 19 12.945 10.448 4.360 1.00 0.00 O ATOM 303 OE2 GLU A 19 11.085 11.613 4.340 1.00 0.00 O ATOM 0 H GLU A 19 11.330 6.967 6.077 1.00 0.00 H new ATOM 0 HA GLU A 19 8.826 8.114 6.254 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.801 8.109 3.942 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.464 9.229 4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.447 10.026 6.271 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.808 8.950 6.025 1.00 0.00 H new ATOM 310 N ASN A 20 9.058 5.759 3.984 1.00 0.00 N ATOM 311 CA ASN A 20 8.284 4.854 3.149 1.00 0.00 C ATOM 312 C ASN A 20 7.192 4.168 3.961 1.00 0.00 C ATOM 313 O ASN A 20 6.014 4.367 3.713 1.00 0.00 O ATOM 314 CB ASN A 20 9.188 3.787 2.518 1.00 0.00 C ATOM 315 CG ASN A 20 9.844 4.225 1.226 1.00 0.00 C ATOM 316 OD1 ASN A 20 10.039 3.419 0.316 1.00 0.00 O ATOM 317 ND2 ASN A 20 10.225 5.487 1.144 1.00 0.00 N ATOM 0 H ASN A 20 10.050 5.528 4.045 1.00 0.00 H new ATOM 0 HA ASN A 20 7.824 5.448 2.359 1.00 0.00 H new ATOM 0 HB2 ASN A 20 9.964 3.513 3.233 1.00 0.00 H new ATOM 0 HB3 ASN A 20 8.598 2.890 2.329 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.698 5.823 0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 20 10.046 6.125 1.919 1.00 0.00 H new ATOM 324 N GLU A 21 7.583 3.403 4.966 1.00 0.00 N ATOM 325 CA GLU A 21 6.632 2.594 5.717 1.00 0.00 C ATOM 326 C GLU A 21 5.544 3.454 6.369 1.00 0.00 C ATOM 327 O GLU A 21 4.390 3.032 6.474 1.00 0.00 O ATOM 328 CB GLU A 21 7.374 1.799 6.785 1.00 0.00 C ATOM 329 CG GLU A 21 8.527 0.990 6.226 1.00 0.00 C ATOM 330 CD GLU A 21 8.101 -0.355 5.679 1.00 0.00 C ATOM 331 OE1 GLU A 21 7.654 -0.417 4.520 1.00 0.00 O ATOM 332 OE2 GLU A 21 8.232 -1.364 6.403 1.00 0.00 O ATOM 0 H GLU A 21 8.550 3.324 5.282 1.00 0.00 H new ATOM 0 HA GLU A 21 6.142 1.915 5.020 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.752 2.485 7.543 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.674 1.128 7.283 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.012 1.560 5.434 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.269 0.838 7.010 1.00 0.00 H new ATOM 339 N GLN A 22 5.917 4.657 6.802 1.00 0.00 N ATOM 340 CA GLN A 22 4.973 5.577 7.435 1.00 0.00 C ATOM 341 C GLN A 22 3.796 5.883 6.523 1.00 0.00 C ATOM 342 O GLN A 22 2.644 5.588 6.844 1.00 0.00 O ATOM 343 CB GLN A 22 5.647 6.905 7.780 1.00 0.00 C ATOM 344 CG GLN A 22 6.822 6.790 8.735 1.00 0.00 C ATOM 345 CD GLN A 22 7.506 8.123 8.960 1.00 0.00 C ATOM 346 OE1 GLN A 22 7.517 8.982 8.077 1.00 0.00 O ATOM 347 NE2 GLN A 22 8.068 8.310 10.140 1.00 0.00 N ATOM 0 H GLN A 22 6.868 5.018 6.726 1.00 0.00 H new ATOM 0 HA GLN A 22 4.623 5.082 8.341 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.990 7.373 6.858 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.904 7.571 8.218 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.475 6.395 9.690 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.543 6.076 8.338 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.036 7.572 10.843 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.534 9.193 10.349 1.00 0.00 H new ATOM 356 N LEU A 23 4.097 6.465 5.374 1.00 0.00 N ATOM 357 CA LEU A 23 3.068 7.038 4.536 1.00 0.00 C ATOM 358 C LEU A 23 2.348 5.977 3.710 1.00 0.00 C ATOM 359 O LEU A 23 1.237 6.210 3.240 1.00 0.00 O ATOM 360 CB LEU A 23 3.654 8.173 3.684 1.00 0.00 C ATOM 361 CG LEU A 23 4.211 7.826 2.302 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.822 9.067 1.681 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.242 6.720 2.356 1.00 0.00 C ATOM 0 H LEU A 23 5.044 6.551 5.005 1.00 0.00 H new ATOM 0 HA LEU A 23 2.300 7.474 5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.876 8.925 3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.454 8.641 4.258 1.00 0.00 H new ATOM 0 HG LEU A 23 3.382 7.465 1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.220 8.823 0.696 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.058 9.838 1.583 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.628 9.433 2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.606 6.512 1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.076 7.030 2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.789 5.820 2.771 1.00 0.00 H new ATOM 375 N GLN A 24 2.971 4.807 3.552 1.00 0.00 N ATOM 376 CA GLN A 24 2.276 3.647 2.994 1.00 0.00 C ATOM 377 C GLN A 24 1.023 3.381 3.815 1.00 0.00 C ATOM 378 O GLN A 24 -0.065 3.155 3.282 1.00 0.00 O ATOM 379 CB GLN A 24 3.148 2.392 3.031 1.00 0.00 C ATOM 380 CG GLN A 24 4.478 2.498 2.313 1.00 0.00 C ATOM 381 CD GLN A 24 5.048 1.148 1.927 1.00 0.00 C ATOM 382 OE1 GLN A 24 5.772 1.027 0.937 1.00 0.00 O ATOM 383 NE2 GLN A 24 4.710 0.123 2.683 1.00 0.00 N ATOM 0 H GLN A 24 3.946 4.639 3.800 1.00 0.00 H new ATOM 0 HA GLN A 24 2.032 3.870 1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.337 2.133 4.073 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.585 1.567 2.595 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.354 3.104 1.416 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.191 3.018 2.953 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.108 0.264 3.495 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.050 -0.812 2.457 1.00 0.00 H new ATOM 392 N ARG A 25 1.199 3.441 5.128 1.00 0.00 N ATOM 393 CA ARG A 25 0.130 3.249 6.072 1.00 0.00 C ATOM 394 C ARG A 25 -0.868 4.394 5.971 1.00 0.00 C ATOM 395 O ARG A 25 -2.073 4.176 5.907 1.00 0.00 O ATOM 396 CB ARG A 25 0.732 3.185 7.476 1.00 0.00 C ATOM 397 CG ARG A 25 -0.175 3.739 8.547 1.00 0.00 C ATOM 398 CD ARG A 25 0.610 4.190 9.767 1.00 0.00 C ATOM 399 NE ARG A 25 -0.261 4.445 10.913 1.00 0.00 N ATOM 400 CZ ARG A 25 -0.160 5.508 11.709 1.00 0.00 C ATOM 401 NH1 ARG A 25 0.770 6.426 11.491 1.00 0.00 N ATOM 402 NH2 ARG A 25 -0.993 5.647 12.728 1.00 0.00 N ATOM 0 H ARG A 25 2.103 3.627 5.563 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.399 2.321 5.856 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.970 2.148 7.713 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.671 3.738 7.485 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.740 4.580 8.146 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.899 2.979 8.840 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.342 3.426 10.030 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.167 5.095 9.526 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.993 3.765 11.116 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.416 6.322 10.708 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.840 7.237 12.106 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.709 4.941 12.901 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.919 6.460 13.340 1.00 0.00 H new ATOM 416 N LEU A 26 -0.342 5.614 5.940 1.00 0.00 N ATOM 417 CA LEU A 26 -1.162 6.821 5.917 1.00 0.00 C ATOM 418 C LEU A 26 -2.101 6.830 4.718 1.00 0.00 C ATOM 419 O LEU A 26 -3.250 7.265 4.823 1.00 0.00 O ATOM 420 CB LEU A 26 -0.253 8.050 5.915 1.00 0.00 C ATOM 421 CG LEU A 26 0.652 8.149 7.148 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.637 9.295 7.022 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.183 8.307 8.412 1.00 0.00 C ATOM 0 H LEU A 26 0.662 5.794 5.930 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.786 6.841 6.810 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.369 8.030 5.020 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.870 8.947 5.855 1.00 0.00 H new ATOM 0 HG LEU A 26 1.222 7.222 7.215 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.263 9.336 7.913 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.265 9.140 6.144 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.092 10.233 6.917 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.476 8.376 9.277 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.783 9.214 8.340 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.840 7.445 8.524 1.00 0.00 H new ATOM 435 N ILE A 27 -1.613 6.335 3.588 1.00 0.00 N ATOM 436 CA ILE A 27 -2.448 6.151 2.409 1.00 0.00 C ATOM 437 C ILE A 27 -3.585 5.193 2.723 1.00 0.00 C ATOM 438 O ILE A 27 -4.755 5.537 2.580 1.00 0.00 O ATOM 439 CB ILE A 27 -1.634 5.590 1.226 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.549 6.578 0.816 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.542 5.272 0.043 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.393 6.022 -0.223 1.00 0.00 C ATOM 0 H ILE A 27 -0.641 6.053 3.463 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.845 7.127 2.129 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.159 4.663 1.546 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.017 7.482 0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.022 6.869 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.944 4.878 -0.779 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.282 4.530 0.342 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.049 6.181 -0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.143 6.773 -0.473 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.887 5.134 0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.169 5.757 -1.119 1.00 0.00 H new ATOM 454 N THR A 28 -3.218 3.999 3.177 1.00 0.00 N ATOM 455 CA THR A 28 -4.179 2.952 3.497 1.00 0.00 C ATOM 456 C THR A 28 -5.247 3.450 4.484 1.00 0.00 C ATOM 457 O THR A 28 -6.430 3.150 4.326 1.00 0.00 O ATOM 458 CB THR A 28 -3.443 1.696 4.044 1.00 0.00 C ATOM 459 OG1 THR A 28 -3.790 0.544 3.267 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.750 1.423 5.513 1.00 0.00 C ATOM 0 H THR A 28 -2.246 3.731 3.333 1.00 0.00 H new ATOM 0 HA THR A 28 -4.698 2.674 2.580 1.00 0.00 H new ATOM 0 HB THR A 28 -2.375 1.901 3.964 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.320 -0.241 3.618 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.209 0.535 5.839 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.440 2.278 6.114 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.821 1.261 5.637 1.00 0.00 H new ATOM 468 N GLN A 29 -4.824 4.239 5.470 1.00 0.00 N ATOM 469 CA GLN A 29 -5.730 4.771 6.486 1.00 0.00 C ATOM 470 C GLN A 29 -6.798 5.645 5.852 1.00 0.00 C ATOM 471 O GLN A 29 -7.996 5.444 6.053 1.00 0.00 O ATOM 472 CB GLN A 29 -4.950 5.607 7.496 1.00 0.00 C ATOM 473 CG GLN A 29 -3.835 4.851 8.183 1.00 0.00 C ATOM 474 CD GLN A 29 -4.342 3.841 9.192 1.00 0.00 C ATOM 475 OE1 GLN A 29 -5.369 4.050 9.835 1.00 0.00 O ATOM 476 NE2 GLN A 29 -3.637 2.732 9.324 1.00 0.00 N ATOM 0 H GLN A 29 -3.852 4.526 5.587 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.205 3.927 6.986 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.529 6.474 6.988 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.640 5.984 8.251 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.235 4.337 7.432 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.178 5.561 8.686 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.790 2.597 8.772 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.939 2.010 9.978 1.00 0.00 H new ATOM 485 N LYS A 30 -6.341 6.628 5.098 1.00 0.00 N ATOM 486 CA LYS A 30 -7.233 7.583 4.457 1.00 0.00 C ATOM 487 C LYS A 30 -8.050 6.934 3.343 1.00 0.00 C ATOM 488 O LYS A 30 -9.231 7.234 3.186 1.00 0.00 O ATOM 489 CB LYS A 30 -6.433 8.769 3.923 1.00 0.00 C ATOM 490 CG LYS A 30 -5.683 9.518 5.018 1.00 0.00 C ATOM 491 CD LYS A 30 -6.625 9.961 6.131 1.00 0.00 C ATOM 492 CE LYS A 30 -5.897 10.746 7.207 1.00 0.00 C ATOM 493 NZ LYS A 30 -4.862 9.926 7.885 1.00 0.00 N ATOM 0 H LYS A 30 -5.351 6.788 4.912 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.939 7.940 5.207 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.720 8.415 3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.108 9.458 3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.904 8.878 5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.186 10.389 4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.422 10.574 5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.098 9.086 6.577 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.430 11.625 6.762 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.616 11.105 7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.506 10.436 8.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.277 9.021 8.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.076 9.746 7.228 1.00 0.00 H new ATOM 507 N GLU A 31 -7.430 6.035 2.588 1.00 0.00 N ATOM 508 CA GLU A 31 -8.106 5.355 1.485 1.00 0.00 C ATOM 509 C GLU A 31 -9.349 4.605 1.952 1.00 0.00 C ATOM 510 O GLU A 31 -10.438 4.806 1.410 1.00 0.00 O ATOM 511 CB GLU A 31 -7.151 4.390 0.782 1.00 0.00 C ATOM 512 CG GLU A 31 -6.263 5.063 -0.248 1.00 0.00 C ATOM 513 CD GLU A 31 -7.025 5.455 -1.499 1.00 0.00 C ATOM 514 OE1 GLU A 31 -6.706 4.918 -2.582 1.00 0.00 O ATOM 515 OE2 GLU A 31 -7.955 6.284 -1.412 1.00 0.00 O ATOM 0 H GLU A 31 -6.457 5.758 2.719 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.424 6.125 0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.524 3.903 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.732 3.607 0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.810 5.951 0.192 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.449 4.390 -0.517 1.00 0.00 H new ATOM 522 N GLU A 32 -9.195 3.756 2.961 1.00 0.00 N ATOM 523 CA GLU A 32 -10.318 2.970 3.465 1.00 0.00 C ATOM 524 C GLU A 32 -11.355 3.871 4.127 1.00 0.00 C ATOM 525 O GLU A 32 -12.546 3.553 4.152 1.00 0.00 O ATOM 526 CB GLU A 32 -9.839 1.900 4.451 1.00 0.00 C ATOM 527 CG GLU A 32 -9.101 2.459 5.653 1.00 0.00 C ATOM 528 CD GLU A 32 -8.693 1.387 6.637 1.00 0.00 C ATOM 529 OE1 GLU A 32 -9.333 1.278 7.704 1.00 0.00 O ATOM 530 OE2 GLU A 32 -7.732 0.644 6.350 1.00 0.00 O ATOM 0 H GLU A 32 -8.311 3.594 3.444 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.784 2.471 2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.700 1.329 4.799 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.185 1.203 3.927 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.213 2.992 5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.736 3.187 6.158 1.00 0.00 H new ATOM 537 N LYS A 33 -10.895 5.000 4.644 1.00 0.00 N ATOM 538 CA LYS A 33 -11.769 5.945 5.315 1.00 0.00 C ATOM 539 C LYS A 33 -12.612 6.703 4.289 1.00 0.00 C ATOM 540 O LYS A 33 -13.832 6.822 4.435 1.00 0.00 O ATOM 541 CB LYS A 33 -10.935 6.918 6.152 1.00 0.00 C ATOM 542 CG LYS A 33 -11.742 7.702 7.170 1.00 0.00 C ATOM 543 CD LYS A 33 -12.349 6.787 8.219 1.00 0.00 C ATOM 544 CE LYS A 33 -13.097 7.574 9.278 1.00 0.00 C ATOM 545 NZ LYS A 33 -12.205 8.505 10.017 1.00 0.00 N ATOM 0 H LYS A 33 -9.916 5.283 4.610 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.442 5.402 5.978 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -10.157 6.360 6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -10.433 7.618 5.484 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.102 8.439 7.655 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -12.534 8.252 6.663 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -13.029 6.083 7.739 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -11.561 6.199 8.690 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -13.901 8.140 8.808 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -13.562 6.883 9.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.682 8.830 10.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.324 8.014 10.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.983 9.324 9.416 1.00 0.00 H new ATOM 559 N ILE A 34 -11.956 7.200 3.245 1.00 0.00 N ATOM 560 CA ILE A 34 -12.642 7.898 2.163 1.00 0.00 C ATOM 561 C ILE A 34 -13.587 6.951 1.429 1.00 0.00 C ATOM 562 O ILE A 34 -14.648 7.361 0.959 1.00 0.00 O ATOM 563 CB ILE A 34 -11.640 8.512 1.154 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.845 9.634 1.817 1.00 0.00 C ATOM 565 CG2 ILE A 34 -12.368 9.038 -0.074 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.465 9.834 1.220 1.00 0.00 C ATOM 0 H ILE A 34 -10.945 7.132 3.125 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.216 8.708 2.613 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.950 7.731 0.836 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.406 10.565 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.744 9.417 2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.646 9.465 -0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.900 8.220 -0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.080 9.806 0.227 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.958 10.647 1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.886 8.917 1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.558 10.082 0.163 1.00 0.00 H new ATOM 578 N ARG A 35 -13.199 5.681 1.351 1.00 0.00 N ATOM 579 CA ARG A 35 -13.985 4.667 0.687 1.00 0.00 C ATOM 580 C ARG A 35 -15.406 4.631 1.238 1.00 0.00 C ATOM 581 O ARG A 35 -16.375 4.501 0.486 1.00 0.00 O ATOM 582 CB ARG A 35 -13.300 3.322 0.890 1.00 0.00 C ATOM 583 CG ARG A 35 -13.380 2.419 -0.317 1.00 0.00 C ATOM 584 CD ARG A 35 -14.773 1.838 -0.504 1.00 0.00 C ATOM 585 NE ARG A 35 -14.936 1.211 -1.813 1.00 0.00 N ATOM 586 CZ ARG A 35 -16.020 0.533 -2.183 1.00 0.00 C ATOM 587 NH1 ARG A 35 -17.000 0.314 -1.315 1.00 0.00 N ATOM 588 NH2 ARG A 35 -16.119 0.058 -3.418 1.00 0.00 N ATOM 0 H ARG A 35 -12.327 5.334 1.750 1.00 0.00 H new ATOM 0 HA ARG A 35 -14.054 4.895 -0.377 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.252 3.490 1.139 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.754 2.817 1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -13.099 2.980 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.660 1.607 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.966 1.102 0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.514 2.629 -0.387 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.173 1.298 -2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.924 0.666 -0.361 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -17.829 -0.206 -1.602 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.364 0.212 -4.086 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -16.951 -0.461 -3.700 1.00 0.00 H new ATOM 602 N VAL A 36 -15.523 4.763 2.550 1.00 0.00 N ATOM 603 CA VAL A 36 -16.822 4.770 3.199 1.00 0.00 C ATOM 604 C VAL A 36 -17.562 6.065 2.897 1.00 0.00 C ATOM 605 O VAL A 36 -18.768 6.058 2.640 1.00 0.00 O ATOM 606 CB VAL A 36 -16.691 4.604 4.717 1.00 0.00 C ATOM 607 CG1 VAL A 36 -18.059 4.393 5.342 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.753 3.454 5.040 1.00 0.00 C ATOM 0 H VAL A 36 -14.732 4.867 3.186 1.00 0.00 H new ATOM 0 HA VAL A 36 -17.387 3.926 2.804 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.265 5.514 5.140 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -17.952 4.276 6.420 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.692 5.255 5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.516 3.496 4.924 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.668 3.346 6.121 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -16.148 2.532 4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.769 3.657 4.617 1.00 0.00 H new ATOM 1223 N VAL B 103 13.898 4.286 -2.979 1.00 0.00 N ATOM 1224 CA VAL B 103 13.208 4.427 -1.708 1.00 0.00 C ATOM 1225 C VAL B 103 12.646 5.844 -1.573 1.00 0.00 C ATOM 1226 O VAL B 103 11.498 6.029 -1.175 1.00 0.00 O ATOM 1227 CB VAL B 103 14.143 4.107 -0.518 1.00 0.00 C ATOM 1228 CG1 VAL B 103 13.354 3.951 0.769 1.00 0.00 C ATOM 1229 CG2 VAL B 103 14.953 2.848 -0.785 1.00 0.00 C ATOM 0 HA VAL B 103 12.387 3.710 -1.688 1.00 0.00 H new ATOM 0 HB VAL B 103 14.829 4.946 -0.406 1.00 0.00 H new ATOM 0 HG11 VAL B 103 14.036 3.726 1.589 1.00 0.00 H new ATOM 0 HG12 VAL B 103 12.821 4.877 0.984 1.00 0.00 H new ATOM 0 HG13 VAL B 103 12.637 3.137 0.660 1.00 0.00 H new ATOM 0 HG21 VAL B 103 15.602 2.645 0.067 1.00 0.00 H new ATOM 0 HG22 VAL B 103 14.278 2.006 -0.935 1.00 0.00 H new ATOM 0 HG23 VAL B 103 15.561 2.989 -1.679 1.00 0.00 H new ATOM 1239 N GLU B 104 13.445 6.845 -1.925 1.00 0.00 N ATOM 1240 CA GLU B 104 12.987 8.230 -1.862 1.00 0.00 C ATOM 1241 C GLU B 104 11.931 8.556 -2.920 1.00 0.00 C ATOM 1242 O GLU B 104 11.069 9.396 -2.671 1.00 0.00 O ATOM 1243 CB GLU B 104 14.146 9.223 -1.934 1.00 0.00 C ATOM 1244 CG GLU B 104 15.204 8.867 -2.948 1.00 0.00 C ATOM 1245 CD GLU B 104 16.244 9.951 -3.095 1.00 0.00 C ATOM 1246 OE1 GLU B 104 17.428 9.690 -2.814 1.00 0.00 O ATOM 1247 OE2 GLU B 104 15.876 11.086 -3.468 1.00 0.00 O ATOM 0 H GLU B 104 14.403 6.727 -2.254 1.00 0.00 H new ATOM 0 HA GLU B 104 12.511 8.337 -0.887 1.00 0.00 H new ATOM 0 HB2 GLU B 104 13.749 10.210 -2.171 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.611 9.294 -0.951 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.690 7.938 -2.651 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.732 8.686 -3.914 1.00 0.00 H new ATOM 1254 N VAL B 105 11.971 7.917 -4.091 1.00 0.00 N ATOM 1255 CA VAL B 105 10.877 8.100 -5.044 1.00 0.00 C ATOM 1256 C VAL B 105 9.600 7.511 -4.467 1.00 0.00 C ATOM 1257 O VAL B 105 8.552 8.132 -4.532 1.00 0.00 O ATOM 1258 CB VAL B 105 11.160 7.529 -6.464 1.00 0.00 C ATOM 1259 CG1 VAL B 105 12.058 6.319 -6.418 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.876 7.167 -7.186 1.00 0.00 C ATOM 0 H VAL B 105 12.718 7.292 -4.394 1.00 0.00 H new ATOM 0 HA VAL B 105 10.767 9.175 -5.189 1.00 0.00 H new ATOM 0 HB VAL B 105 11.668 8.322 -7.013 1.00 0.00 H new ATOM 0 HG11 VAL B 105 12.229 5.954 -7.431 1.00 0.00 H new ATOM 0 HG12 VAL B 105 13.011 6.590 -5.965 1.00 0.00 H new ATOM 0 HG13 VAL B 105 11.584 5.537 -5.825 1.00 0.00 H new ATOM 0 HG21 VAL B 105 10.113 6.772 -8.174 1.00 0.00 H new ATOM 0 HG22 VAL B 105 9.337 6.413 -6.613 1.00 0.00 H new ATOM 0 HG23 VAL B 105 9.254 8.056 -7.291 1.00 0.00 H new ATOM 1270 N GLN B 106 9.703 6.337 -3.856 1.00 0.00 N ATOM 1271 CA GLN B 106 8.563 5.747 -3.163 1.00 0.00 C ATOM 1272 C GLN B 106 8.052 6.701 -2.081 1.00 0.00 C ATOM 1273 O GLN B 106 6.849 6.884 -1.914 1.00 0.00 O ATOM 1274 CB GLN B 106 8.955 4.400 -2.548 1.00 0.00 C ATOM 1275 CG GLN B 106 9.173 3.296 -3.567 1.00 0.00 C ATOM 1276 CD GLN B 106 7.913 2.953 -4.336 1.00 0.00 C ATOM 1277 OE1 GLN B 106 7.138 2.087 -3.927 1.00 0.00 O ATOM 1278 NE2 GLN B 106 7.701 3.626 -5.457 1.00 0.00 N ATOM 0 H GLN B 106 10.556 5.778 -3.826 1.00 0.00 H new ATOM 0 HA GLN B 106 7.763 5.578 -3.884 1.00 0.00 H new ATOM 0 HB2 GLN B 106 9.868 4.529 -1.967 1.00 0.00 H new ATOM 0 HB3 GLN B 106 8.176 4.089 -1.852 1.00 0.00 H new ATOM 0 HG2 GLN B 106 9.950 3.602 -4.268 1.00 0.00 H new ATOM 0 HG3 GLN B 106 9.537 2.404 -3.058 1.00 0.00 H new ATOM 0 HE21 GLN B 106 8.368 4.335 -5.760 1.00 0.00 H new ATOM 0 HE22 GLN B 106 6.870 3.435 -6.017 1.00 0.00 H new ATOM 1287 N ASN B 107 8.990 7.323 -1.377 1.00 0.00 N ATOM 1288 CA ASN B 107 8.679 8.312 -0.344 1.00 0.00 C ATOM 1289 C ASN B 107 7.908 9.500 -0.929 1.00 0.00 C ATOM 1290 O ASN B 107 6.982 10.019 -0.313 1.00 0.00 O ATOM 1291 CB ASN B 107 9.982 8.797 0.300 1.00 0.00 C ATOM 1292 CG ASN B 107 9.764 9.831 1.386 1.00 0.00 C ATOM 1293 OD1 ASN B 107 8.732 9.846 2.057 1.00 0.00 O ATOM 1294 ND2 ASN B 107 10.745 10.699 1.571 1.00 0.00 N ATOM 0 H ASN B 107 9.989 7.158 -1.504 1.00 0.00 H new ATOM 0 HA ASN B 107 8.047 7.842 0.410 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.511 7.942 0.722 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.625 9.220 -0.472 1.00 0.00 H new ATOM 0 HD21 ASN B 107 10.663 11.416 2.292 1.00 0.00 H new ATOM 0 HD22 ASN B 107 11.584 10.651 0.993 1.00 0.00 H new ATOM 1301 N ARG B 108 8.292 9.920 -2.124 1.00 0.00 N ATOM 1302 CA ARG B 108 7.664 11.064 -2.772 1.00 0.00 C ATOM 1303 C ARG B 108 6.341 10.680 -3.428 1.00 0.00 C ATOM 1304 O ARG B 108 5.333 11.360 -3.252 1.00 0.00 O ATOM 1305 CB ARG B 108 8.608 11.658 -3.810 1.00 0.00 C ATOM 1306 CG ARG B 108 9.856 12.282 -3.206 1.00 0.00 C ATOM 1307 CD ARG B 108 10.726 12.933 -4.268 1.00 0.00 C ATOM 1308 NE ARG B 108 10.070 14.090 -4.877 1.00 0.00 N ATOM 1309 CZ ARG B 108 10.368 14.564 -6.087 1.00 0.00 C ATOM 1310 NH1 ARG B 108 11.279 13.956 -6.837 1.00 0.00 N ATOM 1311 NH2 ARG B 108 9.748 15.642 -6.550 1.00 0.00 N ATOM 0 H ARG B 108 9.038 9.485 -2.667 1.00 0.00 H new ATOM 0 HA ARG B 108 7.453 11.809 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG B 108 8.904 10.877 -4.510 1.00 0.00 H new ATOM 0 HB3 ARG B 108 8.074 12.415 -4.384 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.568 13.027 -2.464 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.430 11.517 -2.684 1.00 0.00 H new ATOM 0 HD2 ARG B 108 11.671 13.244 -3.822 1.00 0.00 H new ATOM 0 HD3 ARG B 108 10.964 12.202 -5.041 1.00 0.00 H new ATOM 0 HE ARG B 108 9.340 14.563 -4.344 1.00 0.00 H new ATOM 0 HH11 ARG B 108 11.754 13.123 -6.488 1.00 0.00 H new ATOM 0 HH12 ARG B 108 11.504 14.322 -7.762 1.00 0.00 H new ATOM 0 HH21 ARG B 108 9.043 16.109 -5.980 1.00 0.00 H new ATOM 0 HH22 ARG B 108 9.977 16.004 -7.476 1.00 0.00 H new ATOM 1325 N VAL B 109 6.361 9.593 -4.186 1.00 0.00 N ATOM 1326 CA VAL B 109 5.177 9.094 -4.881 1.00 0.00 C ATOM 1327 C VAL B 109 4.013 8.889 -3.924 1.00 0.00 C ATOM 1328 O VAL B 109 2.921 9.410 -4.140 1.00 0.00 O ATOM 1329 CB VAL B 109 5.467 7.765 -5.607 1.00 0.00 C ATOM 1330 CG1 VAL B 109 4.192 7.170 -6.194 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.511 7.979 -6.690 1.00 0.00 C ATOM 0 H VAL B 109 7.198 9.030 -4.338 1.00 0.00 H new ATOM 0 HA VAL B 109 4.907 9.853 -5.615 1.00 0.00 H new ATOM 0 HB VAL B 109 5.858 7.054 -4.879 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.427 6.234 -6.700 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.477 6.981 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.759 7.870 -6.909 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.709 7.034 -7.197 1.00 0.00 H new ATOM 0 HG22 VAL B 109 6.142 8.708 -7.412 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.432 8.349 -6.239 1.00 0.00 H new ATOM 1341 N TYR B 110 4.262 8.143 -2.861 1.00 0.00 N ATOM 1342 CA TYR B 110 3.227 7.840 -1.884 1.00 0.00 C ATOM 1343 C TYR B 110 2.765 9.117 -1.184 1.00 0.00 C ATOM 1344 O TYR B 110 1.634 9.208 -0.707 1.00 0.00 O ATOM 1345 CB TYR B 110 3.742 6.832 -0.855 1.00 0.00 C ATOM 1346 CG TYR B 110 3.959 5.425 -1.381 1.00 0.00 C ATOM 1347 CD1 TYR B 110 3.709 4.329 -0.567 1.00 0.00 C ATOM 1348 CD2 TYR B 110 4.421 5.191 -2.669 1.00 0.00 C ATOM 1349 CE1 TYR B 110 3.917 3.041 -1.019 1.00 0.00 C ATOM 1350 CE2 TYR B 110 4.627 3.909 -3.130 1.00 0.00 C ATOM 1351 CZ TYR B 110 4.375 2.837 -2.302 1.00 0.00 C ATOM 1352 OH TYR B 110 4.593 1.556 -2.761 1.00 0.00 O ATOM 0 H TYR B 110 5.173 7.735 -2.651 1.00 0.00 H new ATOM 0 HA TYR B 110 2.378 7.401 -2.407 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.684 7.200 -0.449 1.00 0.00 H new ATOM 0 HB3 TYR B 110 3.034 6.788 -0.027 1.00 0.00 H new ATOM 0 HD1 TYR B 110 3.345 4.486 0.438 1.00 0.00 H new ATOM 0 HD2 TYR B 110 4.622 6.028 -3.321 1.00 0.00 H new ATOM 0 HE1 TYR B 110 3.722 2.199 -0.371 1.00 0.00 H new ATOM 0 HE2 TYR B 110 4.984 3.745 -4.136 1.00 0.00 H new ATOM 0 HH TYR B 110 5.459 1.515 -3.218 1.00 0.00 H new ATOM 1362 N LYS B 111 3.650 10.104 -1.133 1.00 0.00 N ATOM 1363 CA LYS B 111 3.331 11.393 -0.541 1.00 0.00 C ATOM 1364 C LYS B 111 2.357 12.138 -1.447 1.00 0.00 C ATOM 1365 O LYS B 111 1.392 12.741 -0.978 1.00 0.00 O ATOM 1366 CB LYS B 111 4.624 12.197 -0.327 1.00 0.00 C ATOM 1367 CG LYS B 111 4.499 13.387 0.619 1.00 0.00 C ATOM 1368 CD LYS B 111 3.843 14.585 -0.046 1.00 0.00 C ATOM 1369 CE LYS B 111 3.901 15.814 0.844 1.00 0.00 C ATOM 1370 NZ LYS B 111 5.300 16.231 1.114 1.00 0.00 N ATOM 0 H LYS B 111 4.600 10.034 -1.498 1.00 0.00 H new ATOM 0 HA LYS B 111 2.856 11.252 0.430 1.00 0.00 H new ATOM 0 HB2 LYS B 111 5.391 11.525 0.059 1.00 0.00 H new ATOM 0 HB3 LYS B 111 4.973 12.557 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS B 111 3.916 13.095 1.492 1.00 0.00 H new ATOM 0 HG3 LYS B 111 5.489 13.670 0.977 1.00 0.00 H new ATOM 0 HD2 LYS B 111 4.341 14.796 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS B 111 2.804 14.351 -0.278 1.00 0.00 H new ATOM 0 HE2 LYS B 111 3.362 16.634 0.368 1.00 0.00 H new ATOM 0 HE3 LYS B 111 3.395 15.605 1.787 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 5.311 17.220 1.436 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 5.708 15.622 1.852 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 5.862 16.144 0.243 1.00 0.00 H new ATOM 1384 N LYS B 112 2.610 12.065 -2.750 1.00 0.00 N ATOM 1385 CA LYS B 112 1.729 12.663 -3.750 1.00 0.00 C ATOM 1386 C LYS B 112 0.334 12.059 -3.646 1.00 0.00 C ATOM 1387 O LYS B 112 -0.669 12.756 -3.800 1.00 0.00 O ATOM 1388 CB LYS B 112 2.282 12.439 -5.159 1.00 0.00 C ATOM 1389 CG LYS B 112 3.667 13.024 -5.379 1.00 0.00 C ATOM 1390 CD LYS B 112 4.382 12.373 -6.560 1.00 0.00 C ATOM 1391 CE LYS B 112 3.825 12.802 -7.910 1.00 0.00 C ATOM 1392 NZ LYS B 112 2.477 12.239 -8.191 1.00 0.00 N ATOM 0 H LYS B 112 3.425 11.593 -3.142 1.00 0.00 H new ATOM 0 HA LYS B 112 1.674 13.735 -3.561 1.00 0.00 H new ATOM 0 HB2 LYS B 112 2.315 11.368 -5.359 1.00 0.00 H new ATOM 0 HB3 LYS B 112 1.594 12.878 -5.882 1.00 0.00 H new ATOM 0 HG2 LYS B 112 3.584 14.097 -5.552 1.00 0.00 H new ATOM 0 HG3 LYS B 112 4.264 12.892 -4.476 1.00 0.00 H new ATOM 0 HD2 LYS B 112 5.442 12.622 -6.516 1.00 0.00 H new ATOM 0 HD3 LYS B 112 4.305 11.289 -6.470 1.00 0.00 H new ATOM 0 HE2 LYS B 112 3.772 13.890 -7.945 1.00 0.00 H new ATOM 0 HE3 LYS B 112 4.513 12.491 -8.696 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 2.415 11.971 -9.194 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 2.321 11.399 -7.598 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 1.751 12.953 -7.978 1.00 0.00 H new ATOM 1406 N GLU B 113 0.288 10.755 -3.377 1.00 0.00 N ATOM 1407 CA GLU B 113 -0.973 10.056 -3.166 1.00 0.00 C ATOM 1408 C GLU B 113 -1.759 10.726 -2.049 1.00 0.00 C ATOM 1409 O GLU B 113 -2.927 11.065 -2.214 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.725 8.592 -2.811 1.00 0.00 C ATOM 1411 CG GLU B 113 0.161 7.870 -3.810 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.409 7.872 -5.215 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -0.103 8.798 -5.990 1.00 0.00 O ATOM 1414 OE2 GLU B 113 -1.166 6.941 -5.553 1.00 0.00 O ATOM 0 H GLU B 113 1.114 10.162 -3.300 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.548 10.100 -4.091 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.265 8.538 -1.824 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.682 8.075 -2.746 1.00 0.00 H new ATOM 0 HG2 GLU B 113 1.144 8.340 -3.822 1.00 0.00 H new ATOM 0 HG3 GLU B 113 0.304 6.840 -3.483 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.090 10.937 -0.921 1.00 0.00 N ATOM 1422 CA ILE B 114 -1.689 11.574 0.245 1.00 0.00 C ATOM 1423 C ILE B 114 -2.181 12.989 -0.058 1.00 0.00 C ATOM 1424 O ILE B 114 -3.133 13.462 0.552 1.00 0.00 O ATOM 1425 CB ILE B 114 -0.678 11.599 1.406 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.297 10.166 1.770 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -1.238 12.337 2.615 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.779 10.072 2.821 1.00 0.00 C ATOM 0 H ILE B 114 -0.114 10.670 -0.790 1.00 0.00 H new ATOM 0 HA ILE B 114 -2.560 10.984 0.530 1.00 0.00 H new ATOM 0 HB ILE B 114 0.213 12.140 1.086 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.185 9.643 2.124 1.00 0.00 H new ATOM 0 HG13 ILE B 114 0.040 9.650 0.871 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -0.499 12.336 3.416 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -1.471 13.365 2.338 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -2.145 11.839 2.957 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.996 9.024 3.027 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.682 10.566 2.462 1.00 0.00 H new ATOM 0 HD13 ILE B 114 0.438 10.558 3.735 1.00 0.00 H new ATOM 1440 N GLN B 115 -1.539 13.663 -0.999 1.00 0.00 N ATOM 1441 CA GLN B 115 -1.961 15.001 -1.395 1.00 0.00 C ATOM 1442 C GLN B 115 -3.264 14.927 -2.178 1.00 0.00 C ATOM 1443 O GLN B 115 -4.163 15.756 -2.004 1.00 0.00 O ATOM 1444 CB GLN B 115 -0.874 15.666 -2.224 1.00 0.00 C ATOM 1445 CG GLN B 115 0.481 15.611 -1.552 1.00 0.00 C ATOM 1446 CD GLN B 115 1.525 16.458 -2.252 1.00 0.00 C ATOM 1447 OE1 GLN B 115 2.239 15.984 -3.133 1.00 0.00 O ATOM 1448 NE2 GLN B 115 1.624 17.718 -1.859 1.00 0.00 N ATOM 0 H GLN B 115 -0.726 13.309 -1.503 1.00 0.00 H new ATOM 0 HA GLN B 115 -2.129 15.601 -0.501 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -0.814 15.178 -3.197 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -1.145 16.706 -2.405 1.00 0.00 H new ATOM 0 HG2 GLN B 115 0.382 15.946 -0.520 1.00 0.00 H new ATOM 0 HG3 GLN B 115 0.823 14.576 -1.520 1.00 0.00 H new ATOM 0 HE21 GLN B 115 1.012 18.073 -1.124 1.00 0.00 H new ATOM 0 HE22 GLN B 115 2.312 18.334 -2.291 1.00 0.00 H new ATOM 1457 N ALA B 116 -3.357 13.926 -3.035 1.00 0.00 N ATOM 1458 CA ALA B 116 -4.606 13.627 -3.722 1.00 0.00 C ATOM 1459 C ALA B 116 -5.681 13.296 -2.698 1.00 0.00 C ATOM 1460 O ALA B 116 -6.786 13.844 -2.720 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.417 12.461 -4.678 1.00 0.00 C ATOM 0 H ALA B 116 -2.584 13.305 -3.274 1.00 0.00 H new ATOM 0 HA ALA B 116 -4.914 14.499 -4.299 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -5.359 12.249 -5.184 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -3.657 12.716 -5.417 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -4.099 11.581 -4.120 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.315 12.418 -1.772 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.212 11.988 -0.712 1.00 0.00 C ATOM 1469 C LEU B 117 -6.598 13.164 0.174 1.00 0.00 C ATOM 1470 O LEU B 117 -7.664 13.169 0.766 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.546 10.903 0.143 1.00 0.00 C ATOM 1472 CG LEU B 117 -4.934 9.734 -0.632 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -4.283 8.747 0.318 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -5.974 9.033 -1.487 1.00 0.00 C ATOM 0 H LEU B 117 -4.391 11.987 -1.736 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.111 11.581 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.763 11.368 0.743 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.287 10.507 0.838 1.00 0.00 H new ATOM 0 HG LEU B 117 -4.170 10.140 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -3.854 7.923 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -3.495 9.249 0.880 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -5.032 8.359 1.009 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -5.507 8.208 -2.024 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -6.769 8.647 -0.849 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -6.394 9.740 -2.202 1.00 0.00 H new ATOM 1486 N ASP B 118 -5.724 14.162 0.244 1.00 0.00 N ATOM 1487 CA ASP B 118 -5.926 15.327 1.106 1.00 0.00 C ATOM 1488 C ASP B 118 -7.174 16.106 0.701 1.00 0.00 C ATOM 1489 O ASP B 118 -7.858 16.683 1.546 1.00 0.00 O ATOM 1490 CB ASP B 118 -4.694 16.231 1.064 1.00 0.00 C ATOM 1491 CG ASP B 118 -4.799 17.431 1.985 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -4.617 17.264 3.213 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -5.019 18.553 1.483 1.00 0.00 O ATOM 0 H ASP B 118 -4.857 14.189 -0.293 1.00 0.00 H new ATOM 0 HA ASP B 118 -6.072 14.973 2.127 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -3.815 15.648 1.337 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -4.541 16.578 0.042 1.00 0.00 H new ATOM 1498 N ALA B 119 -7.476 16.114 -0.591 1.00 0.00 N ATOM 1499 CA ALA B 119 -8.719 16.710 -1.072 1.00 0.00 C ATOM 1500 C ALA B 119 -9.909 15.918 -0.539 1.00 0.00 C ATOM 1501 O ALA B 119 -10.919 16.475 -0.090 1.00 0.00 O ATOM 1502 CB ALA B 119 -8.738 16.743 -2.589 1.00 0.00 C ATOM 0 H ALA B 119 -6.884 15.718 -1.321 1.00 0.00 H new ATOM 0 HA ALA B 119 -8.786 17.735 -0.709 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -9.671 17.190 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -7.898 17.335 -2.951 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -8.659 15.727 -2.976 1.00 0.00 H new ATOM 1508 N GLU B 120 -9.775 14.604 -0.574 1.00 0.00 N ATOM 1509 CA GLU B 120 -10.778 13.728 -0.007 1.00 0.00 C ATOM 1510 C GLU B 120 -10.790 13.845 1.519 1.00 0.00 C ATOM 1511 O GLU B 120 -11.809 13.630 2.155 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.536 12.284 -0.428 1.00 0.00 C ATOM 1513 CG GLU B 120 -11.013 11.931 -1.829 1.00 0.00 C ATOM 1514 CD GLU B 120 -10.365 12.758 -2.922 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -9.253 12.410 -3.360 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -10.984 13.748 -3.365 1.00 0.00 O ATOM 0 H GLU B 120 -8.979 14.122 -0.991 1.00 0.00 H new ATOM 0 HA GLU B 120 -11.752 14.035 -0.387 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.468 12.077 -0.362 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -11.033 11.626 0.285 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -10.812 10.876 -2.016 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -12.094 12.063 -1.879 1.00 0.00 H new ATOM 1523 N ILE B 121 -9.650 14.180 2.110 1.00 0.00 N ATOM 1524 CA ILE B 121 -9.583 14.427 3.548 1.00 0.00 C ATOM 1525 C ILE B 121 -10.559 15.531 3.939 1.00 0.00 C ATOM 1526 O ILE B 121 -11.109 15.520 5.034 1.00 0.00 O ATOM 1527 CB ILE B 121 -8.142 14.781 4.014 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -7.464 13.558 4.637 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -8.123 15.947 4.994 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -7.258 12.415 3.671 1.00 0.00 C ATOM 0 H ILE B 121 -8.762 14.287 1.620 1.00 0.00 H new ATOM 0 HA ILE B 121 -9.867 13.504 4.053 1.00 0.00 H new ATOM 0 HB ILE B 121 -7.586 15.089 3.128 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -6.497 13.857 5.042 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -8.066 13.208 5.475 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -7.095 16.156 5.290 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -8.550 16.829 4.518 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -8.710 15.691 5.876 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -6.773 11.586 4.186 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -8.223 12.087 3.284 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -6.629 12.746 2.844 1.00 0.00 H new ATOM 1542 N ARG B 122 -10.800 16.459 3.023 1.00 0.00 N ATOM 1543 CA ARG B 122 -11.748 17.521 3.248 1.00 0.00 C ATOM 1544 C ARG B 122 -13.156 16.954 3.417 1.00 0.00 C ATOM 1545 O ARG B 122 -13.924 17.422 4.261 1.00 0.00 O ATOM 1546 CB ARG B 122 -11.698 18.493 2.079 1.00 0.00 C ATOM 1547 CG ARG B 122 -10.307 19.050 1.804 1.00 0.00 C ATOM 1548 CD ARG B 122 -9.681 19.651 3.052 1.00 0.00 C ATOM 1549 NE ARG B 122 -8.314 20.104 2.812 1.00 0.00 N ATOM 1550 CZ ARG B 122 -7.427 20.345 3.775 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -7.733 20.111 5.046 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -6.220 20.792 3.461 1.00 0.00 N ATOM 0 H ARG B 122 -10.343 16.490 2.112 1.00 0.00 H new ATOM 0 HA ARG B 122 -11.487 18.050 4.165 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -12.061 17.989 1.183 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -12.379 19.321 2.277 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -9.666 18.255 1.423 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -10.368 19.811 1.026 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -10.287 20.490 3.394 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -9.683 18.910 3.852 1.00 0.00 H new ATOM 0 HE ARG B 122 -8.020 20.245 1.845 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -8.653 19.744 5.290 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -7.048 20.298 5.778 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -5.973 20.950 2.484 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -5.538 20.978 4.196 1.00 0.00 H new ATOM 1566 N LYS B 123 -13.485 15.940 2.619 1.00 0.00 N ATOM 1567 CA LYS B 123 -14.771 15.248 2.766 1.00 0.00 C ATOM 1568 C LYS B 123 -14.813 14.505 4.100 1.00 0.00 C ATOM 1569 O LYS B 123 -15.868 14.358 4.713 1.00 0.00 O ATOM 1570 CB LYS B 123 -15.023 14.271 1.608 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.454 12.865 1.818 1.00 0.00 C ATOM 1572 CD LYS B 123 -14.407 12.043 0.538 1.00 0.00 C ATOM 1573 CE LYS B 123 -14.946 12.814 -0.645 1.00 0.00 C ATOM 1574 NZ LYS B 123 -15.004 12.000 -1.888 1.00 0.00 N ATOM 0 H LYS B 123 -12.890 15.580 1.872 1.00 0.00 H new ATOM 0 HA LYS B 123 -15.561 15.999 2.744 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.098 14.192 1.445 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -14.593 14.690 0.698 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -13.448 12.944 2.229 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -15.060 12.341 2.557 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.379 11.742 0.337 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -14.987 11.130 0.671 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -15.945 13.180 -0.409 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -14.319 13.689 -0.818 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -15.031 12.630 -2.715 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -14.163 11.391 -1.944 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -15.859 11.408 -1.876 1.00 0.00 H new ATOM 1588 N LEU B 124 -13.658 14.037 4.541 1.00 0.00 N ATOM 1589 CA LEU B 124 -13.544 13.404 5.840 1.00 0.00 C ATOM 1590 C LEU B 124 -13.756 14.429 6.945 1.00 0.00 C ATOM 1591 O LEU B 124 -14.568 14.227 7.836 1.00 0.00 O ATOM 1592 CB LEU B 124 -12.178 12.732 5.991 1.00 0.00 C ATOM 1593 CG LEU B 124 -11.946 11.521 5.087 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -10.538 10.978 5.275 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -12.969 10.444 5.386 1.00 0.00 C ATOM 0 H LEU B 124 -12.785 14.085 4.016 1.00 0.00 H new ATOM 0 HA LEU B 124 -14.315 12.638 5.922 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -11.403 13.471 5.788 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -12.057 12.420 7.028 1.00 0.00 H new ATOM 0 HG LEU B 124 -12.059 11.835 4.049 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -10.390 10.116 4.624 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -9.813 11.752 5.023 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -10.400 10.676 6.313 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -12.795 9.586 4.737 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -12.878 10.135 6.427 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -13.971 10.835 5.209 1.00 0.00 H new