USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 492 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: A 60 LYS NZ :NH3+ 167:sc= 0.0768 (180deg=-0.127) USER MOD Set 1.2: A 63 GLN : amide:sc= -1.52! C(o=-1.4!,f=-4.2!) USER MOD Set 2.1: A 40 LYS NZ :NH3+ -151:sc= -0.0852 (180deg=-1.86) USER MOD Set 2.2: A 56 ASN : amide:sc= 0.998 K(o=0.91,f=-9.6!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.00314 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.0269 K(o=0.027,f=-2.7!) USER MOD Single : A 30 GLN : amide:sc= 0.51 K(o=0.51,f=-3.1!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0138 USER MOD Single : A 36 ASN : amide:sc= -0.553 X(o=-0.55,f=-0.37) USER MOD Single : A 38 CYS SG : rot 130:sc= -1.42 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.782 USER MOD Single : A 47 THR OG1 : rot -74:sc= 0.173 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl -175:sc= 0 (180deg=-0.0624) USER MOD Single : A 50 LYS NZ :NH3+ 170:sc= 0.277 (180deg=0.198) USER MOD Single : A 51 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0512) USER MOD Single : A 68 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.52) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -2.782 7.898 10.071 1.00 14.32 N ATOM 209 CA CYS A 13 -3.492 6.958 9.181 1.00 13.12 C ATOM 210 C CYS A 13 -4.120 5.823 10.004 1.00 74.03 C ATOM 211 O CYS A 13 -3.799 5.655 11.188 1.00 21.14 O ATOM 212 CB CYS A 13 -2.545 6.392 8.104 1.00 23.21 C ATOM 213 SG CYS A 13 -3.404 5.408 6.832 1.00 44.44 S ATOM 0 HA CYS A 13 -4.287 7.502 8.671 1.00 13.12 H new ATOM 0 HB2 CYS A 13 -2.020 7.217 7.622 1.00 23.21 H new ATOM 0 HB3 CYS A 13 -1.789 5.771 8.585 1.00 23.21 H new ATOM 218 N SER A 14 -5.030 5.064 9.363 1.00 72.02 N ATOM 219 CA SER A 14 -5.777 3.958 9.991 1.00 15.34 C ATOM 220 C SER A 14 -4.836 2.879 10.587 1.00 4.43 C ATOM 221 O SER A 14 -5.171 2.228 11.588 1.00 53.40 O ATOM 222 CB SER A 14 -6.715 3.333 8.934 1.00 63.22 C ATOM 223 OG SER A 14 -7.508 4.333 8.306 1.00 64.31 O ATOM 0 H SER A 14 -5.270 5.204 8.382 1.00 72.02 H new ATOM 0 HA SER A 14 -6.357 4.359 10.822 1.00 15.34 H new ATOM 0 HB2 SER A 14 -6.125 2.807 8.184 1.00 63.22 H new ATOM 0 HB3 SER A 14 -7.362 2.594 9.407 1.00 63.22 H new ATOM 0 HG SER A 14 -8.093 3.916 7.640 1.00 64.31 H new ATOM 229 N GLY A 15 -3.665 2.717 9.948 1.00 43.23 N ATOM 230 CA GLY A 15 -2.630 1.782 10.390 1.00 74.43 C ATOM 231 C GLY A 15 -2.282 0.777 9.301 1.00 25.31 C ATOM 232 O GLY A 15 -2.822 0.850 8.189 1.00 75.11 O ATOM 0 H GLY A 15 -3.414 3.236 9.107 1.00 43.23 H new ATOM 0 HA2 GLY A 15 -1.735 2.336 10.674 1.00 74.43 H new ATOM 0 HA3 GLY A 15 -2.973 1.252 11.279 1.00 74.43 H new ATOM 236 N VAL A 16 -1.444 -0.207 9.657 1.00 33.53 N ATOM 237 CA VAL A 16 -0.922 -1.217 8.720 1.00 3.41 C ATOM 238 C VAL A 16 -1.746 -2.496 8.889 1.00 71.24 C ATOM 239 O VAL A 16 -1.950 -2.954 10.021 1.00 21.45 O ATOM 240 CB VAL A 16 0.603 -1.532 9.010 1.00 32.01 C ATOM 241 CG1 VAL A 16 1.150 -2.622 8.051 1.00 71.32 C ATOM 242 CG2 VAL A 16 1.465 -0.245 8.936 1.00 71.35 C ATOM 0 H VAL A 16 -1.105 -0.327 10.612 1.00 33.53 H new ATOM 0 HA VAL A 16 -0.999 -0.835 7.702 1.00 3.41 H new ATOM 0 HB VAL A 16 0.668 -1.922 10.026 1.00 32.01 H new ATOM 0 HG11 VAL A 16 2.199 -2.813 8.278 1.00 71.32 H new ATOM 0 HG12 VAL A 16 0.577 -3.541 8.180 1.00 71.32 H new ATOM 0 HG13 VAL A 16 1.059 -2.279 7.020 1.00 71.32 H new ATOM 0 HG21 VAL A 16 2.507 -0.493 9.139 1.00 71.35 H new ATOM 0 HG22 VAL A 16 1.383 0.191 7.940 1.00 71.35 H new ATOM 0 HG23 VAL A 16 1.112 0.473 9.676 1.00 71.35 H new ATOM 252 N ILE A 17 -2.247 -3.046 7.766 1.00 31.43 N ATOM 253 CA ILE A 17 -3.060 -4.279 7.779 1.00 25.01 C ATOM 254 C ILE A 17 -2.143 -5.524 7.784 1.00 45.42 C ATOM 255 O ILE A 17 -1.081 -5.536 7.144 1.00 62.15 O ATOM 256 CB ILE A 17 -4.092 -4.340 6.574 1.00 64.11 C ATOM 257 CG1 ILE A 17 -3.383 -4.451 5.180 1.00 60.43 C ATOM 258 CG2 ILE A 17 -5.036 -3.111 6.617 1.00 72.00 C ATOM 259 CD1 ILE A 17 -4.316 -4.748 4.013 1.00 71.42 C ATOM 0 H ILE A 17 -2.103 -2.655 6.835 1.00 31.43 H new ATOM 0 HA ILE A 17 -3.651 -4.269 8.695 1.00 25.01 H new ATOM 0 HB ILE A 17 -4.681 -5.249 6.696 1.00 64.11 H new ATOM 0 HG12 ILE A 17 -2.858 -3.517 4.979 1.00 60.43 H new ATOM 0 HG13 ILE A 17 -2.628 -5.236 5.233 1.00 60.43 H new ATOM 0 HG21 ILE A 17 -5.739 -3.163 5.786 1.00 72.00 H new ATOM 0 HG22 ILE A 17 -5.586 -3.107 7.558 1.00 72.00 H new ATOM 0 HG23 ILE A 17 -4.447 -2.197 6.537 1.00 72.00 H new ATOM 0 HD11 ILE A 17 -3.738 -4.807 3.091 1.00 71.42 H new ATOM 0 HD12 ILE A 17 -4.823 -5.698 4.185 1.00 71.42 H new ATOM 0 HD13 ILE A 17 -5.056 -3.952 3.927 1.00 71.42 H new ATOM 271 N SER A 18 -2.551 -6.544 8.556 1.00 31.24 N ATOM 272 CA SER A 18 -1.849 -7.844 8.641 1.00 22.54 C ATOM 273 C SER A 18 -2.387 -8.847 7.593 1.00 45.42 C ATOM 274 O SER A 18 -1.872 -9.967 7.478 1.00 54.23 O ATOM 275 CB SER A 18 -1.986 -8.405 10.080 1.00 33.50 C ATOM 276 OG SER A 18 -3.343 -8.438 10.504 1.00 65.02 O ATOM 0 H SER A 18 -3.383 -6.494 9.145 1.00 31.24 H new ATOM 0 HA SER A 18 -0.793 -7.691 8.417 1.00 22.54 H new ATOM 0 HB2 SER A 18 -1.568 -9.411 10.120 1.00 33.50 H new ATOM 0 HB3 SER A 18 -1.405 -7.790 10.767 1.00 33.50 H new ATOM 0 HG SER A 18 -3.393 -8.798 11.414 1.00 65.02 H new ATOM 282 N THR A 19 -3.433 -8.439 6.848 1.00 12.15 N ATOM 283 CA THR A 19 -4.003 -9.227 5.745 1.00 4.22 C ATOM 284 C THR A 19 -3.267 -8.896 4.428 1.00 2.53 C ATOM 285 O THR A 19 -2.875 -7.746 4.201 1.00 32.24 O ATOM 286 CB THR A 19 -5.543 -8.936 5.607 1.00 43.13 C ATOM 287 OG1 THR A 19 -6.195 -9.203 6.864 1.00 62.30 O ATOM 288 CG2 THR A 19 -6.220 -9.777 4.502 1.00 11.13 C ATOM 0 H THR A 19 -3.907 -7.548 6.998 1.00 12.15 H new ATOM 0 HA THR A 19 -3.873 -10.287 5.961 1.00 4.22 H new ATOM 0 HB THR A 19 -5.644 -7.888 5.326 1.00 43.13 H new ATOM 0 HG1 THR A 19 -7.154 -9.021 6.780 1.00 62.30 H new ATOM 0 HG21 THR A 19 -7.281 -9.531 4.456 1.00 11.13 H new ATOM 0 HG22 THR A 19 -5.755 -9.557 3.541 1.00 11.13 H new ATOM 0 HG23 THR A 19 -6.103 -10.837 4.728 1.00 11.13 H new ATOM 296 N VAL A 20 -3.067 -9.922 3.585 1.00 4.44 N ATOM 297 CA VAL A 20 -2.519 -9.755 2.231 1.00 70.14 C ATOM 298 C VAL A 20 -3.689 -9.425 1.286 1.00 44.11 C ATOM 299 O VAL A 20 -4.587 -10.258 1.085 1.00 2.11 O ATOM 300 CB VAL A 20 -1.759 -11.049 1.739 1.00 35.12 C ATOM 301 CG1 VAL A 20 -1.199 -10.873 0.300 1.00 4.33 C ATOM 302 CG2 VAL A 20 -0.631 -11.441 2.730 1.00 11.31 C ATOM 0 H VAL A 20 -3.281 -10.890 3.824 1.00 4.44 H new ATOM 0 HA VAL A 20 -1.787 -8.947 2.236 1.00 70.14 H new ATOM 0 HB VAL A 20 -2.484 -11.862 1.710 1.00 35.12 H new ATOM 0 HG11 VAL A 20 -0.683 -11.784 -0.003 1.00 4.33 H new ATOM 0 HG12 VAL A 20 -2.021 -10.675 -0.388 1.00 4.33 H new ATOM 0 HG13 VAL A 20 -0.500 -10.037 0.281 1.00 4.33 H new ATOM 0 HG21 VAL A 20 -0.123 -12.335 2.368 1.00 11.31 H new ATOM 0 HG22 VAL A 20 0.085 -10.623 2.808 1.00 11.31 H new ATOM 0 HG23 VAL A 20 -1.062 -11.641 3.711 1.00 11.31 H new ATOM 312 N VAL A 21 -3.697 -8.192 0.766 1.00 2.20 N ATOM 313 CA VAL A 21 -4.731 -7.719 -0.180 1.00 22.32 C ATOM 314 C VAL A 21 -4.536 -8.374 -1.572 1.00 32.01 C ATOM 315 O VAL A 21 -3.392 -8.614 -1.998 1.00 30.33 O ATOM 316 CB VAL A 21 -4.720 -6.139 -0.281 1.00 42.33 C ATOM 317 CG1 VAL A 21 -3.313 -5.613 -0.621 1.00 55.22 C ATOM 318 CG2 VAL A 21 -5.781 -5.603 -1.282 1.00 23.44 C ATOM 0 H VAL A 21 -2.990 -7.490 0.985 1.00 2.20 H new ATOM 0 HA VAL A 21 -5.708 -8.019 0.198 1.00 22.32 H new ATOM 0 HB VAL A 21 -4.995 -5.757 0.702 1.00 42.33 H new ATOM 0 HG11 VAL A 21 -3.337 -4.525 -0.684 1.00 55.22 H new ATOM 0 HG12 VAL A 21 -2.613 -5.916 0.158 1.00 55.22 H new ATOM 0 HG13 VAL A 21 -2.992 -6.025 -1.578 1.00 55.22 H new ATOM 0 HG21 VAL A 21 -5.733 -4.515 -1.315 1.00 23.44 H new ATOM 0 HG22 VAL A 21 -5.580 -6.005 -2.275 1.00 23.44 H new ATOM 0 HG23 VAL A 21 -6.775 -5.913 -0.959 1.00 23.44 H new ATOM 328 N GLY A 22 -5.669 -8.689 -2.239 1.00 64.44 N ATOM 329 CA GLY A 22 -5.670 -9.296 -3.569 1.00 24.51 C ATOM 330 C GLY A 22 -5.034 -8.396 -4.624 1.00 32.14 C ATOM 331 O GLY A 22 -5.492 -7.267 -4.840 1.00 11.24 O ATOM 0 H GLY A 22 -6.603 -8.526 -1.862 1.00 64.44 H new ATOM 0 HA2 GLY A 22 -5.132 -10.243 -3.533 1.00 24.51 H new ATOM 0 HA3 GLY A 22 -6.696 -9.523 -3.860 1.00 24.51 H new ATOM 335 N LEU A 23 -4.005 -8.912 -5.309 1.00 20.43 N ATOM 336 CA LEU A 23 -3.237 -8.148 -6.312 1.00 41.14 C ATOM 337 C LEU A 23 -4.094 -7.822 -7.547 1.00 71.02 C ATOM 338 O LEU A 23 -3.815 -6.859 -8.266 1.00 4.04 O ATOM 339 CB LEU A 23 -1.924 -8.882 -6.720 1.00 1.21 C ATOM 340 CG LEU A 23 -0.713 -8.733 -5.721 1.00 53.35 C ATOM 341 CD1 LEU A 23 -0.926 -9.479 -4.386 1.00 42.31 C ATOM 342 CD2 LEU A 23 0.612 -9.144 -6.389 1.00 70.10 C ATOM 0 H LEU A 23 -3.678 -9.870 -5.186 1.00 20.43 H new ATOM 0 HA LEU A 23 -2.952 -7.206 -5.844 1.00 41.14 H new ATOM 0 HB2 LEU A 23 -2.145 -9.943 -6.837 1.00 1.21 H new ATOM 0 HB3 LEU A 23 -1.612 -8.512 -7.697 1.00 1.21 H new ATOM 0 HG LEU A 23 -0.656 -7.675 -5.467 1.00 53.35 H new ATOM 0 HD11 LEU A 23 -0.056 -9.335 -3.746 1.00 42.31 H new ATOM 0 HD12 LEU A 23 -1.812 -9.087 -3.887 1.00 42.31 H new ATOM 0 HD13 LEU A 23 -1.061 -10.543 -4.581 1.00 42.31 H new ATOM 0 HD21 LEU A 23 1.429 -9.031 -5.676 1.00 70.10 H new ATOM 0 HD22 LEU A 23 0.551 -10.184 -6.709 1.00 70.10 H new ATOM 0 HD23 LEU A 23 0.795 -8.508 -7.255 1.00 70.10 H new ATOM 354 N ASN A 24 -5.155 -8.617 -7.755 1.00 23.23 N ATOM 355 CA ASN A 24 -6.104 -8.426 -8.856 1.00 53.41 C ATOM 356 C ASN A 24 -7.044 -7.227 -8.598 1.00 0.41 C ATOM 357 O ASN A 24 -7.553 -6.622 -9.547 1.00 12.31 O ATOM 358 CB ASN A 24 -6.916 -9.732 -9.094 1.00 74.52 C ATOM 359 CG ASN A 24 -7.842 -10.142 -7.934 1.00 24.52 C ATOM 360 OD1 ASN A 24 -7.576 -9.868 -6.764 1.00 53.12 O ATOM 361 ND2 ASN A 24 -8.936 -10.822 -8.254 1.00 24.34 N ATOM 0 H ASN A 24 -5.377 -9.414 -7.159 1.00 23.23 H new ATOM 0 HA ASN A 24 -5.535 -8.198 -9.757 1.00 53.41 H new ATOM 0 HB2 ASN A 24 -7.518 -9.609 -9.994 1.00 74.52 H new ATOM 0 HB3 ASN A 24 -6.218 -10.546 -9.287 1.00 74.52 H new ATOM 0 HD21 ASN A 24 -9.578 -11.129 -7.523 1.00 24.34 H new ATOM 0 HD22 ASN A 24 -9.135 -11.037 -9.231 1.00 24.34 H new ATOM 368 N ILE A 25 -7.280 -6.878 -7.311 1.00 54.31 N ATOM 369 CA ILE A 25 -8.190 -5.756 -6.960 1.00 0.00 C ATOM 370 C ILE A 25 -7.407 -4.458 -6.685 1.00 32.43 C ATOM 371 O ILE A 25 -8.012 -3.443 -6.347 1.00 24.22 O ATOM 372 CB ILE A 25 -9.167 -6.089 -5.756 1.00 64.33 C ATOM 373 CG1 ILE A 25 -8.397 -6.356 -4.420 1.00 30.43 C ATOM 374 CG2 ILE A 25 -10.097 -7.276 -6.116 1.00 60.33 C ATOM 375 CD1 ILE A 25 -9.276 -6.514 -3.184 1.00 25.21 C ATOM 0 H ILE A 25 -6.861 -7.347 -6.508 1.00 54.31 H new ATOM 0 HA ILE A 25 -8.820 -5.603 -7.836 1.00 0.00 H new ATOM 0 HB ILE A 25 -9.785 -5.207 -5.589 1.00 64.33 H new ATOM 0 HG12 ILE A 25 -7.799 -7.259 -4.539 1.00 30.43 H new ATOM 0 HG13 ILE A 25 -7.702 -5.534 -4.249 1.00 30.43 H new ATOM 0 HG21 ILE A 25 -10.759 -7.487 -5.276 1.00 60.33 H new ATOM 0 HG22 ILE A 25 -10.693 -7.019 -6.992 1.00 60.33 H new ATOM 0 HG23 ILE A 25 -9.494 -8.158 -6.334 1.00 60.33 H new ATOM 0 HD11 ILE A 25 -8.648 -6.695 -2.312 1.00 25.21 H new ATOM 0 HD12 ILE A 25 -9.856 -5.604 -3.031 1.00 25.21 H new ATOM 0 HD13 ILE A 25 -9.954 -7.356 -3.325 1.00 25.21 H new ATOM 387 N ILE A 26 -6.068 -4.489 -6.863 1.00 11.03 N ATOM 388 CA ILE A 26 -5.208 -3.287 -6.731 1.00 44.13 C ATOM 389 C ILE A 26 -5.442 -2.349 -7.935 1.00 31.01 C ATOM 390 O ILE A 26 -5.429 -2.800 -9.087 1.00 31.42 O ATOM 391 CB ILE A 26 -3.680 -3.679 -6.639 1.00 45.04 C ATOM 392 CG1 ILE A 26 -3.410 -4.612 -5.412 1.00 32.03 C ATOM 393 CG2 ILE A 26 -2.751 -2.425 -6.609 1.00 74.11 C ATOM 394 CD1 ILE A 26 -3.534 -3.973 -4.049 1.00 64.02 C ATOM 0 H ILE A 26 -5.555 -5.338 -7.100 1.00 11.03 H new ATOM 0 HA ILE A 26 -5.477 -2.774 -5.808 1.00 44.13 H new ATOM 0 HB ILE A 26 -3.437 -4.233 -7.546 1.00 45.04 H new ATOM 0 HG12 ILE A 26 -4.103 -5.452 -5.461 1.00 32.03 H new ATOM 0 HG13 ILE A 26 -2.405 -5.022 -5.508 1.00 32.03 H new ATOM 0 HG21 ILE A 26 -1.711 -2.744 -6.545 1.00 74.11 H new ATOM 0 HG22 ILE A 26 -2.897 -1.842 -7.519 1.00 74.11 H new ATOM 0 HG23 ILE A 26 -2.996 -1.811 -5.742 1.00 74.11 H new ATOM 0 HD11 ILE A 26 -3.325 -4.715 -3.279 1.00 64.02 H new ATOM 0 HD12 ILE A 26 -2.821 -3.153 -3.965 1.00 64.02 H new ATOM 0 HD13 ILE A 26 -4.546 -3.589 -3.918 1.00 64.02 H new ATOM 406 N ASP A 27 -5.682 -1.059 -7.649 1.00 54.23 N ATOM 407 CA ASP A 27 -5.906 -0.026 -8.678 1.00 32.44 C ATOM 408 C ASP A 27 -4.645 0.826 -8.879 1.00 64.20 C ATOM 409 O ASP A 27 -4.080 0.849 -9.979 1.00 23.50 O ATOM 410 CB ASP A 27 -7.111 0.866 -8.263 1.00 51.24 C ATOM 411 CG ASP A 27 -7.260 2.163 -9.081 1.00 21.40 C ATOM 412 OD1 ASP A 27 -7.151 3.264 -8.501 1.00 2.03 O ATOM 413 OD2 ASP A 27 -7.490 2.081 -10.309 1.00 43.30 O ATOM 0 H ASP A 27 -5.727 -0.700 -6.695 1.00 54.23 H new ATOM 0 HA ASP A 27 -6.132 -0.513 -9.626 1.00 32.44 H new ATOM 0 HB2 ASP A 27 -8.027 0.284 -8.359 1.00 51.24 H new ATOM 0 HB3 ASP A 27 -7.008 1.126 -7.210 1.00 51.24 H new ATOM 418 N ARG A 28 -4.181 1.493 -7.799 1.00 64.14 N ATOM 419 CA ARG A 28 -3.029 2.428 -7.867 1.00 1.41 C ATOM 420 C ARG A 28 -2.218 2.385 -6.564 1.00 42.10 C ATOM 421 O ARG A 28 -2.761 2.117 -5.486 1.00 45.12 O ATOM 422 CB ARG A 28 -3.484 3.899 -8.187 1.00 70.44 C ATOM 423 CG ARG A 28 -3.892 4.157 -9.666 1.00 25.22 C ATOM 424 CD ARG A 28 -4.234 5.636 -9.950 1.00 63.33 C ATOM 425 NE ARG A 28 -4.499 5.891 -11.385 1.00 44.42 N ATOM 426 CZ ARG A 28 -4.292 7.065 -12.015 1.00 22.14 C ATOM 427 NH1 ARG A 28 -3.822 8.116 -11.351 1.00 33.31 N ATOM 428 NH2 ARG A 28 -4.549 7.176 -13.313 1.00 62.11 N ATOM 0 H ARG A 28 -4.586 1.403 -6.867 1.00 64.14 H new ATOM 0 HA ARG A 28 -2.392 2.098 -8.687 1.00 1.41 H new ATOM 0 HB2 ARG A 28 -4.328 4.149 -7.545 1.00 70.44 H new ATOM 0 HB3 ARG A 28 -2.673 4.579 -7.926 1.00 70.44 H new ATOM 0 HG2 ARG A 28 -3.078 3.846 -10.321 1.00 25.22 H new ATOM 0 HG3 ARG A 28 -4.754 3.537 -9.913 1.00 25.22 H new ATOM 0 HD2 ARG A 28 -5.109 5.922 -9.366 1.00 63.33 H new ATOM 0 HD3 ARG A 28 -3.409 6.267 -9.618 1.00 63.33 H new ATOM 0 HE ARG A 28 -4.867 5.118 -11.940 1.00 44.42 H new ATOM 0 HH11 ARG A 28 -3.614 8.039 -10.355 1.00 33.31 H new ATOM 0 HH12 ARG A 28 -3.669 9.000 -11.837 1.00 33.31 H new ATOM 0 HH21 ARG A 28 -4.903 6.373 -13.833 1.00 62.11 H new ATOM 0 HH22 ARG A 28 -4.392 8.064 -13.790 1.00 62.11 H new ATOM 442 N ILE A 29 -0.904 2.649 -6.693 1.00 42.11 N ATOM 443 CA ILE A 29 0.051 2.656 -5.572 1.00 73.14 C ATOM 444 C ILE A 29 0.561 4.102 -5.355 1.00 61.32 C ATOM 445 O ILE A 29 1.305 4.635 -6.187 1.00 24.21 O ATOM 446 CB ILE A 29 1.261 1.679 -5.864 1.00 52.13 C ATOM 447 CG1 ILE A 29 0.746 0.230 -6.176 1.00 33.01 C ATOM 448 CG2 ILE A 29 2.276 1.663 -4.694 1.00 73.11 C ATOM 449 CD1 ILE A 29 1.831 -0.772 -6.568 1.00 65.10 C ATOM 0 H ILE A 29 -0.472 2.866 -7.591 1.00 42.11 H new ATOM 0 HA ILE A 29 -0.449 2.307 -4.668 1.00 73.14 H new ATOM 0 HB ILE A 29 1.781 2.055 -6.745 1.00 52.13 H new ATOM 0 HG12 ILE A 29 0.222 -0.150 -5.299 1.00 33.01 H new ATOM 0 HG13 ILE A 29 0.016 0.286 -6.984 1.00 33.01 H new ATOM 0 HG21 ILE A 29 3.093 0.981 -4.930 1.00 73.11 H new ATOM 0 HG22 ILE A 29 2.673 2.667 -4.543 1.00 73.11 H new ATOM 0 HG23 ILE A 29 1.777 1.330 -3.784 1.00 73.11 H new ATOM 0 HD11 ILE A 29 1.376 -1.743 -6.764 1.00 65.10 H new ATOM 0 HD12 ILE A 29 2.341 -0.423 -7.466 1.00 65.10 H new ATOM 0 HD13 ILE A 29 2.551 -0.866 -5.755 1.00 65.10 H new ATOM 461 N GLN A 30 0.107 4.728 -4.263 1.00 42.20 N ATOM 462 CA GLN A 30 0.560 6.061 -3.799 1.00 24.31 C ATOM 463 C GLN A 30 1.633 5.877 -2.703 1.00 51.22 C ATOM 464 O GLN A 30 1.595 4.891 -1.963 1.00 22.23 O ATOM 465 CB GLN A 30 -0.677 6.849 -3.254 1.00 44.20 C ATOM 466 CG GLN A 30 -0.375 8.215 -2.588 1.00 75.25 C ATOM 467 CD GLN A 30 -1.610 8.909 -1.984 1.00 40.54 C ATOM 468 OE1 GLN A 30 -2.569 8.264 -1.569 1.00 62.52 O ATOM 469 NE2 GLN A 30 -1.578 10.234 -1.903 1.00 53.44 N ATOM 0 H GLN A 30 -0.604 4.318 -3.657 1.00 42.20 H new ATOM 0 HA GLN A 30 1.002 6.627 -4.619 1.00 24.31 H new ATOM 0 HB2 GLN A 30 -1.369 7.015 -4.080 1.00 44.20 H new ATOM 0 HB3 GLN A 30 -1.192 6.220 -2.528 1.00 44.20 H new ATOM 0 HG2 GLN A 30 0.366 8.068 -1.802 1.00 75.25 H new ATOM 0 HG3 GLN A 30 0.074 8.877 -3.329 1.00 75.25 H new ATOM 0 HE21 GLN A 30 -0.770 10.747 -2.255 1.00 53.44 H new ATOM 0 HE22 GLN A 30 -2.362 10.739 -1.489 1.00 53.44 H new ATOM 478 N VAL A 31 2.608 6.802 -2.619 1.00 31.53 N ATOM 479 CA VAL A 31 3.630 6.789 -1.543 1.00 64.21 C ATOM 480 C VAL A 31 3.602 8.133 -0.783 1.00 0.13 C ATOM 481 O VAL A 31 3.364 9.187 -1.378 1.00 61.34 O ATOM 482 CB VAL A 31 5.090 6.465 -2.075 1.00 3.24 C ATOM 483 CG1 VAL A 31 5.723 7.624 -2.892 1.00 1.41 C ATOM 484 CG2 VAL A 31 6.017 6.026 -0.913 1.00 11.32 C ATOM 0 H VAL A 31 2.713 7.570 -3.282 1.00 31.53 H new ATOM 0 HA VAL A 31 3.374 5.978 -0.861 1.00 64.21 H new ATOM 0 HB VAL A 31 4.983 5.633 -2.771 1.00 3.24 H new ATOM 0 HG11 VAL A 31 6.720 7.333 -3.224 1.00 1.41 H new ATOM 0 HG12 VAL A 31 5.100 7.840 -3.760 1.00 1.41 H new ATOM 0 HG13 VAL A 31 5.794 8.514 -2.266 1.00 1.41 H new ATOM 0 HG21 VAL A 31 7.012 5.810 -1.303 1.00 11.32 H new ATOM 0 HG22 VAL A 31 6.082 6.827 -0.177 1.00 11.32 H new ATOM 0 HG23 VAL A 31 5.610 5.132 -0.441 1.00 11.32 H new ATOM 494 N THR A 32 3.809 8.071 0.537 1.00 5.34 N ATOM 495 CA THR A 32 3.799 9.241 1.426 1.00 75.32 C ATOM 496 C THR A 32 5.162 9.338 2.150 1.00 55.44 C ATOM 497 O THR A 32 5.478 8.469 2.980 1.00 1.35 O ATOM 498 CB THR A 32 2.630 9.111 2.457 1.00 45.13 C ATOM 499 OG1 THR A 32 1.409 8.822 1.761 1.00 45.33 O ATOM 500 CG2 THR A 32 2.432 10.386 3.289 1.00 63.13 C ATOM 0 H THR A 32 3.991 7.195 1.026 1.00 5.34 H new ATOM 0 HA THR A 32 3.642 10.150 0.845 1.00 75.32 H new ATOM 0 HB THR A 32 2.894 8.303 3.140 1.00 45.13 H new ATOM 0 HG1 THR A 32 0.676 8.739 2.407 1.00 45.33 H new ATOM 0 HG21 THR A 32 1.608 10.240 3.988 1.00 63.13 H new ATOM 0 HG22 THR A 32 3.345 10.604 3.844 1.00 63.13 H new ATOM 0 HG23 THR A 32 2.202 11.221 2.627 1.00 63.13 H new ATOM 508 N PRO A 33 6.014 10.359 1.808 1.00 44.10 N ATOM 509 CA PRO A 33 7.351 10.525 2.426 1.00 51.11 C ATOM 510 C PRO A 33 7.301 11.250 3.807 1.00 51.03 C ATOM 511 O PRO A 33 6.353 12.004 4.090 1.00 32.20 O ATOM 512 CB PRO A 33 8.093 11.367 1.359 1.00 50.34 C ATOM 513 CG PRO A 33 7.026 12.249 0.774 1.00 1.40 C ATOM 514 CD PRO A 33 5.751 11.414 0.779 1.00 53.33 C ATOM 0 HA PRO A 33 7.833 9.576 2.660 1.00 51.11 H new ATOM 0 HB2 PRO A 33 8.896 11.955 1.804 1.00 50.34 H new ATOM 0 HB3 PRO A 33 8.547 10.733 0.597 1.00 50.34 H new ATOM 0 HG2 PRO A 33 6.902 13.157 1.364 1.00 1.40 H new ATOM 0 HG3 PRO A 33 7.286 12.560 -0.238 1.00 1.40 H new ATOM 0 HD2 PRO A 33 4.880 12.016 1.038 1.00 53.33 H new ATOM 0 HD3 PRO A 33 5.556 10.977 -0.200 1.00 53.33 H new ATOM 522 N PRO A 34 8.321 11.023 4.700 1.00 0.13 N ATOM 523 CA PRO A 34 8.417 11.725 6.004 1.00 5.35 C ATOM 524 C PRO A 34 8.937 13.173 5.847 1.00 51.52 C ATOM 525 O PRO A 34 9.316 13.595 4.742 1.00 54.13 O ATOM 526 CB PRO A 34 9.405 10.835 6.799 1.00 41.54 C ATOM 527 CG PRO A 34 10.322 10.273 5.748 1.00 72.34 C ATOM 528 CD PRO A 34 9.452 10.061 4.517 1.00 51.31 C ATOM 0 HA PRO A 34 7.453 11.843 6.499 1.00 5.35 H new ATOM 0 HB2 PRO A 34 9.956 11.415 7.540 1.00 41.54 H new ATOM 0 HB3 PRO A 34 8.884 10.044 7.337 1.00 41.54 H new ATOM 0 HG2 PRO A 34 11.142 10.959 5.535 1.00 72.34 H new ATOM 0 HG3 PRO A 34 10.769 9.335 6.078 1.00 72.34 H new ATOM 0 HD2 PRO A 34 10.004 10.264 3.599 1.00 51.31 H new ATOM 0 HD3 PRO A 34 9.095 9.033 4.453 1.00 51.31 H new ATOM 536 N GLY A 35 8.937 13.940 6.952 1.00 71.12 N ATOM 537 CA GLY A 35 9.405 15.334 6.933 1.00 74.42 C ATOM 538 C GLY A 35 8.301 16.342 6.592 1.00 64.44 C ATOM 539 O GLY A 35 8.369 17.505 7.004 1.00 21.13 O ATOM 0 H GLY A 35 8.619 13.618 7.866 1.00 71.12 H new ATOM 0 HA2 GLY A 35 9.825 15.582 7.908 1.00 74.42 H new ATOM 0 HA3 GLY A 35 10.211 15.429 6.205 1.00 74.42 H new ATOM 543 N ASN A 36 7.271 15.882 5.853 1.00 32.03 N ATOM 544 CA ASN A 36 6.102 16.706 5.447 1.00 53.32 C ATOM 545 C ASN A 36 4.962 16.587 6.480 1.00 41.25 C ATOM 546 O ASN A 36 3.790 16.840 6.171 1.00 63.02 O ATOM 547 CB ASN A 36 5.610 16.241 4.050 1.00 42.20 C ATOM 548 CG ASN A 36 6.633 16.445 2.931 1.00 51.14 C ATOM 549 OD1 ASN A 36 7.443 17.373 2.961 1.00 43.32 O ATOM 550 ND2 ASN A 36 6.602 15.579 1.927 1.00 52.04 N ATOM 0 H ASN A 36 7.222 14.921 5.516 1.00 32.03 H new ATOM 0 HA ASN A 36 6.405 17.752 5.399 1.00 53.32 H new ATOM 0 HB2 ASN A 36 5.349 15.184 4.101 1.00 42.20 H new ATOM 0 HB3 ASN A 36 4.698 16.783 3.798 1.00 42.20 H new ATOM 0 HD21 ASN A 36 7.260 15.672 1.153 1.00 52.04 H new ATOM 0 HD22 ASN A 36 5.920 14.820 1.929 1.00 52.04 H new ATOM 557 N GLY A 37 5.330 16.227 7.722 1.00 51.22 N ATOM 558 CA GLY A 37 4.382 16.008 8.811 1.00 42.33 C ATOM 559 C GLY A 37 4.160 14.540 9.089 1.00 3.21 C ATOM 560 O GLY A 37 3.755 14.177 10.185 1.00 14.24 O ATOM 0 H GLY A 37 6.302 16.081 7.993 1.00 51.22 H new ATOM 0 HA2 GLY A 37 4.750 16.495 9.714 1.00 42.33 H new ATOM 0 HA3 GLY A 37 3.430 16.477 8.561 1.00 42.33 H new ATOM 564 N CYS A 38 4.491 13.680 8.118 1.00 53.22 N ATOM 565 CA CYS A 38 4.283 12.237 8.246 1.00 40.31 C ATOM 566 C CYS A 38 5.422 11.613 9.079 1.00 35.30 C ATOM 567 O CYS A 38 6.589 11.724 8.689 1.00 1.15 O ATOM 568 CB CYS A 38 4.168 11.610 6.844 1.00 4.51 C ATOM 569 SG CYS A 38 2.837 12.347 5.830 1.00 52.32 S ATOM 0 H CYS A 38 4.906 13.963 7.231 1.00 53.22 H new ATOM 0 HA CYS A 38 3.352 12.035 8.775 1.00 40.31 H new ATOM 0 HB2 CYS A 38 5.118 11.725 6.323 1.00 4.51 H new ATOM 0 HB3 CYS A 38 3.988 10.540 6.946 1.00 4.51 H new ATOM 0 HG CYS A 38 3.310 12.673 4.664 1.00 52.32 H new ATOM 574 N PRO A 39 5.091 10.972 10.256 1.00 75.23 N ATOM 575 CA PRO A 39 6.106 10.514 11.248 1.00 54.45 C ATOM 576 C PRO A 39 7.080 9.461 10.683 1.00 21.41 C ATOM 577 O PRO A 39 8.190 9.301 11.196 1.00 15.03 O ATOM 578 CB PRO A 39 5.246 9.942 12.414 1.00 70.03 C ATOM 579 CG PRO A 39 3.918 9.610 11.791 1.00 51.34 C ATOM 580 CD PRO A 39 3.705 10.636 10.697 1.00 75.05 C ATOM 0 HA PRO A 39 6.763 11.327 11.558 1.00 54.45 H new ATOM 0 HB2 PRO A 39 5.710 9.057 12.849 1.00 70.03 H new ATOM 0 HB3 PRO A 39 5.134 10.671 13.217 1.00 70.03 H new ATOM 0 HG2 PRO A 39 3.919 8.599 11.384 1.00 51.34 H new ATOM 0 HG3 PRO A 39 3.118 9.655 12.530 1.00 51.34 H new ATOM 0 HD2 PRO A 39 3.111 10.231 9.878 1.00 75.05 H new ATOM 0 HD3 PRO A 39 3.178 11.515 11.069 1.00 75.05 H new ATOM 588 N LYS A 40 6.651 8.756 9.619 1.00 73.42 N ATOM 589 CA LYS A 40 7.477 7.750 8.921 1.00 23.20 C ATOM 590 C LYS A 40 7.017 7.627 7.451 1.00 40.13 C ATOM 591 O LYS A 40 6.010 8.230 7.059 1.00 62.52 O ATOM 592 CB LYS A 40 7.442 6.360 9.652 1.00 60.34 C ATOM 593 CG LYS A 40 6.121 5.546 9.544 1.00 5.04 C ATOM 594 CD LYS A 40 4.917 6.217 10.240 1.00 75.14 C ATOM 595 CE LYS A 40 3.636 5.381 10.136 1.00 75.15 C ATOM 596 NZ LYS A 40 3.251 5.108 8.728 1.00 10.51 N ATOM 0 H LYS A 40 5.720 8.868 9.218 1.00 73.42 H new ATOM 0 HA LYS A 40 8.514 8.084 8.937 1.00 23.20 H new ATOM 0 HB2 LYS A 40 8.252 5.747 9.257 1.00 60.34 H new ATOM 0 HB3 LYS A 40 7.654 6.526 10.708 1.00 60.34 H new ATOM 0 HG2 LYS A 40 5.883 5.396 8.491 1.00 5.04 H new ATOM 0 HG3 LYS A 40 6.277 4.559 9.979 1.00 5.04 H new ATOM 0 HD2 LYS A 40 5.155 6.382 11.291 1.00 75.14 H new ATOM 0 HD3 LYS A 40 4.744 7.197 9.795 1.00 75.14 H new ATOM 0 HE2 LYS A 40 3.778 4.436 10.661 1.00 75.15 H new ATOM 0 HE3 LYS A 40 2.822 5.905 10.637 1.00 75.15 H new ATOM 0 HZ1 LYS A 40 2.218 5.002 8.665 1.00 10.51 H new ATOM 0 HZ2 LYS A 40 3.555 5.899 8.125 1.00 10.51 H new ATOM 0 HZ3 LYS A 40 3.709 4.232 8.406 1.00 10.51 H new ATOM 610 N THR A 41 7.780 6.866 6.645 1.00 11.33 N ATOM 611 CA THR A 41 7.423 6.560 5.250 1.00 22.21 C ATOM 612 C THR A 41 6.293 5.509 5.236 1.00 10.14 C ATOM 613 O THR A 41 6.366 4.516 5.974 1.00 22.44 O ATOM 614 CB THR A 41 8.664 6.011 4.466 1.00 73.22 C ATOM 615 OG1 THR A 41 9.794 6.882 4.671 1.00 44.51 O ATOM 616 CG2 THR A 41 8.387 5.873 2.953 1.00 1.30 C ATOM 0 H THR A 41 8.661 6.447 6.944 1.00 11.33 H new ATOM 0 HA THR A 41 7.087 7.475 4.763 1.00 22.21 H new ATOM 0 HB THR A 41 8.879 5.015 4.854 1.00 73.22 H new ATOM 0 HG1 THR A 41 10.568 6.534 4.181 1.00 44.51 H new ATOM 0 HG21 THR A 41 9.277 5.489 2.454 1.00 1.30 H new ATOM 0 HG22 THR A 41 7.557 5.184 2.796 1.00 1.30 H new ATOM 0 HG23 THR A 41 8.131 6.849 2.539 1.00 1.30 H new ATOM 624 N GLU A 42 5.259 5.734 4.418 1.00 73.11 N ATOM 625 CA GLU A 42 4.102 4.822 4.323 1.00 15.31 C ATOM 626 C GLU A 42 3.526 4.826 2.892 1.00 73.01 C ATOM 627 O GLU A 42 3.231 5.881 2.328 1.00 5.12 O ATOM 628 CB GLU A 42 3.034 5.205 5.391 1.00 13.45 C ATOM 629 CG GLU A 42 2.602 6.691 5.387 1.00 61.42 C ATOM 630 CD GLU A 42 1.800 7.093 6.637 1.00 44.23 C ATOM 631 OE1 GLU A 42 0.599 6.744 6.721 1.00 34.34 O ATOM 632 OE2 GLU A 42 2.385 7.716 7.563 1.00 24.43 O ATOM 0 H GLU A 42 5.195 6.547 3.805 1.00 73.11 H new ATOM 0 HA GLU A 42 4.426 3.802 4.532 1.00 15.31 H new ATOM 0 HB2 GLU A 42 2.150 4.586 5.236 1.00 13.45 H new ATOM 0 HB3 GLU A 42 3.426 4.960 6.378 1.00 13.45 H new ATOM 0 HG2 GLU A 42 3.489 7.320 5.315 1.00 61.42 H new ATOM 0 HG3 GLU A 42 2.000 6.885 4.499 1.00 61.42 H new ATOM 639 N VAL A 43 3.432 3.627 2.299 1.00 62.14 N ATOM 640 CA VAL A 43 2.843 3.406 0.975 1.00 52.41 C ATOM 641 C VAL A 43 1.315 3.272 1.119 1.00 61.52 C ATOM 642 O VAL A 43 0.827 2.317 1.735 1.00 22.20 O ATOM 643 CB VAL A 43 3.441 2.109 0.314 1.00 4.35 C ATOM 644 CG1 VAL A 43 2.827 1.835 -1.077 1.00 42.12 C ATOM 645 CG2 VAL A 43 4.986 2.194 0.237 1.00 54.13 C ATOM 0 H VAL A 43 3.770 2.770 2.736 1.00 62.14 H new ATOM 0 HA VAL A 43 3.077 4.254 0.332 1.00 52.41 H new ATOM 0 HB VAL A 43 3.177 1.265 0.951 1.00 4.35 H new ATOM 0 HG11 VAL A 43 3.268 0.931 -1.498 1.00 42.12 H new ATOM 0 HG12 VAL A 43 1.750 1.702 -0.979 1.00 42.12 H new ATOM 0 HG13 VAL A 43 3.030 2.678 -1.737 1.00 42.12 H new ATOM 0 HG21 VAL A 43 5.378 1.287 -0.223 1.00 54.13 H new ATOM 0 HG22 VAL A 43 5.273 3.058 -0.362 1.00 54.13 H new ATOM 0 HG23 VAL A 43 5.395 2.297 1.242 1.00 54.13 H new ATOM 655 N VAL A 44 0.575 4.244 0.561 1.00 5.32 N ATOM 656 CA VAL A 44 -0.895 4.258 0.594 1.00 11.34 C ATOM 657 C VAL A 44 -1.417 3.554 -0.673 1.00 62.23 C ATOM 658 O VAL A 44 -1.287 4.080 -1.779 1.00 71.02 O ATOM 659 CB VAL A 44 -1.441 5.736 0.656 1.00 13.13 C ATOM 660 CG1 VAL A 44 -2.988 5.773 0.736 1.00 34.21 C ATOM 661 CG2 VAL A 44 -0.807 6.521 1.830 1.00 24.14 C ATOM 0 H VAL A 44 0.981 5.043 0.074 1.00 5.32 H new ATOM 0 HA VAL A 44 -1.243 3.737 1.486 1.00 11.34 H new ATOM 0 HB VAL A 44 -1.149 6.226 -0.273 1.00 13.13 H new ATOM 0 HG11 VAL A 44 -3.326 6.809 0.777 1.00 34.21 H new ATOM 0 HG12 VAL A 44 -3.410 5.289 -0.145 1.00 34.21 H new ATOM 0 HG13 VAL A 44 -3.319 5.248 1.632 1.00 34.21 H new ATOM 0 HG21 VAL A 44 -1.204 7.536 1.845 1.00 24.14 H new ATOM 0 HG22 VAL A 44 -1.045 6.024 2.771 1.00 24.14 H new ATOM 0 HG23 VAL A 44 0.275 6.556 1.702 1.00 24.14 H new ATOM 671 N ILE A 45 -1.997 2.361 -0.509 1.00 43.41 N ATOM 672 CA ILE A 45 -2.496 1.557 -1.634 1.00 32.42 C ATOM 673 C ILE A 45 -4.022 1.761 -1.775 1.00 62.32 C ATOM 674 O ILE A 45 -4.755 1.775 -0.774 1.00 14.41 O ATOM 675 CB ILE A 45 -2.168 0.033 -1.439 1.00 34.14 C ATOM 676 CG1 ILE A 45 -0.645 -0.179 -1.153 1.00 70.34 C ATOM 677 CG2 ILE A 45 -2.628 -0.794 -2.667 1.00 30.43 C ATOM 678 CD1 ILE A 45 -0.248 -1.613 -0.819 1.00 44.01 C ATOM 0 H ILE A 45 -2.134 1.925 0.403 1.00 43.41 H new ATOM 0 HA ILE A 45 -1.996 1.889 -2.544 1.00 32.42 H new ATOM 0 HB ILE A 45 -2.722 -0.323 -0.571 1.00 34.14 H new ATOM 0 HG12 ILE A 45 -0.078 0.146 -2.025 1.00 70.34 H new ATOM 0 HG13 ILE A 45 -0.353 0.466 -0.324 1.00 70.34 H new ATOM 0 HG21 ILE A 45 -2.390 -1.846 -2.507 1.00 30.43 H new ATOM 0 HG22 ILE A 45 -3.704 -0.682 -2.799 1.00 30.43 H new ATOM 0 HG23 ILE A 45 -2.114 -0.437 -3.559 1.00 30.43 H new ATOM 0 HD11 ILE A 45 0.826 -1.660 -0.637 1.00 44.01 H new ATOM 0 HD12 ILE A 45 -0.782 -1.940 0.073 1.00 44.01 H new ATOM 0 HD13 ILE A 45 -0.503 -2.265 -1.654 1.00 44.01 H new ATOM 690 N TRP A 46 -4.468 1.930 -3.025 1.00 15.41 N ATOM 691 CA TRP A 46 -5.878 2.130 -3.402 1.00 41.44 C ATOM 692 C TRP A 46 -6.340 0.923 -4.227 1.00 13.50 C ATOM 693 O TRP A 46 -5.651 0.528 -5.184 1.00 63.22 O ATOM 694 CB TRP A 46 -6.004 3.423 -4.249 1.00 35.44 C ATOM 695 CG TRP A 46 -5.750 4.683 -3.464 1.00 42.42 C ATOM 696 CD1 TRP A 46 -4.538 5.198 -3.090 1.00 72.03 C ATOM 697 CD2 TRP A 46 -6.742 5.595 -2.978 1.00 3.22 C ATOM 698 NE1 TRP A 46 -4.723 6.354 -2.375 1.00 34.43 N ATOM 699 CE2 TRP A 46 -6.064 6.622 -2.297 1.00 34.31 C ATOM 700 CE3 TRP A 46 -8.138 5.633 -3.048 1.00 33.30 C ATOM 701 CZ2 TRP A 46 -6.731 7.678 -1.695 1.00 40.25 C ATOM 702 CZ3 TRP A 46 -8.803 6.683 -2.449 1.00 14.22 C ATOM 703 CH2 TRP A 46 -8.099 7.697 -1.782 1.00 13.34 C ATOM 0 H TRP A 46 -3.841 1.932 -3.829 1.00 15.41 H new ATOM 0 HA TRP A 46 -6.497 2.226 -2.510 1.00 41.44 H new ATOM 0 HB2 TRP A 46 -5.300 3.374 -5.080 1.00 35.44 H new ATOM 0 HB3 TRP A 46 -7.004 3.469 -4.681 1.00 35.44 H new ATOM 0 HD1 TRP A 46 -3.579 4.759 -3.323 1.00 72.03 H new ATOM 0 HE1 TRP A 46 -3.981 6.923 -1.967 1.00 34.43 H new ATOM 0 HE3 TRP A 46 -8.685 4.856 -3.561 1.00 33.30 H new ATOM 0 HZ2 TRP A 46 -6.192 8.457 -1.176 1.00 40.25 H new ATOM 0 HZ3 TRP A 46 -9.881 6.725 -2.494 1.00 14.22 H new ATOM 0 HH2 TRP A 46 -8.646 8.510 -1.328 1.00 13.34 H new ATOM 714 N THR A 47 -7.480 0.323 -3.839 1.00 32.45 N ATOM 715 CA THR A 47 -8.119 -0.758 -4.616 1.00 43.11 C ATOM 716 C THR A 47 -9.134 -0.177 -5.634 1.00 75.34 C ATOM 717 O THR A 47 -9.397 1.036 -5.637 1.00 10.34 O ATOM 718 CB THR A 47 -8.821 -1.774 -3.663 1.00 51.32 C ATOM 719 OG1 THR A 47 -9.720 -1.069 -2.805 1.00 20.50 O ATOM 720 CG2 THR A 47 -7.811 -2.559 -2.805 1.00 54.54 C ATOM 0 H THR A 47 -7.982 0.570 -2.986 1.00 32.45 H new ATOM 0 HA THR A 47 -7.343 -1.284 -5.171 1.00 43.11 H new ATOM 0 HB THR A 47 -9.360 -2.492 -4.281 1.00 51.32 H new ATOM 0 HG1 THR A 47 -9.209 -0.580 -2.127 1.00 20.50 H new ATOM 0 HG21 THR A 47 -8.346 -3.254 -2.158 1.00 54.54 H new ATOM 0 HG22 THR A 47 -7.136 -3.115 -3.455 1.00 54.54 H new ATOM 0 HG23 THR A 47 -7.235 -1.864 -2.194 1.00 54.54 H new ATOM 728 N LYS A 48 -9.672 -1.043 -6.522 1.00 61.25 N ATOM 729 CA LYS A 48 -10.691 -0.660 -7.532 1.00 22.33 C ATOM 730 C LYS A 48 -12.042 -0.325 -6.861 1.00 60.23 C ATOM 731 O LYS A 48 -12.798 0.525 -7.344 1.00 13.53 O ATOM 732 CB LYS A 48 -10.867 -1.786 -8.596 1.00 61.04 C ATOM 733 CG LYS A 48 -11.415 -3.131 -8.051 1.00 60.45 C ATOM 734 CD LYS A 48 -11.722 -4.157 -9.164 1.00 15.55 C ATOM 735 CE LYS A 48 -10.480 -4.560 -9.979 1.00 64.24 C ATOM 736 NZ LYS A 48 -10.822 -5.531 -11.047 1.00 63.23 N ATOM 0 H LYS A 48 -9.413 -2.029 -6.561 1.00 61.25 H new ATOM 0 HA LYS A 48 -10.337 0.237 -8.040 1.00 22.33 H new ATOM 0 HB2 LYS A 48 -11.540 -1.426 -9.374 1.00 61.04 H new ATOM 0 HB3 LYS A 48 -9.903 -1.970 -9.069 1.00 61.04 H new ATOM 0 HG2 LYS A 48 -10.688 -3.559 -7.361 1.00 60.45 H new ATOM 0 HG3 LYS A 48 -12.324 -2.941 -7.480 1.00 60.45 H new ATOM 0 HD2 LYS A 48 -12.159 -5.049 -8.716 1.00 15.55 H new ATOM 0 HD3 LYS A 48 -12.470 -3.739 -9.838 1.00 15.55 H new ATOM 0 HE2 LYS A 48 -10.031 -3.672 -10.424 1.00 64.24 H new ATOM 0 HE3 LYS A 48 -9.734 -4.996 -9.315 1.00 64.24 H new ATOM 0 HZ1 LYS A 48 -9.963 -5.781 -11.577 1.00 63.23 H new ATOM 0 HZ2 LYS A 48 -11.227 -6.388 -10.620 1.00 63.23 H new ATOM 0 HZ3 LYS A 48 -11.516 -5.105 -11.694 1.00 63.23 H new ATOM 750 N MET A 49 -12.315 -1.002 -5.727 1.00 35.14 N ATOM 751 CA MET A 49 -13.464 -0.699 -4.839 1.00 42.25 C ATOM 752 C MET A 49 -13.161 0.538 -3.951 1.00 13.33 C ATOM 753 O MET A 49 -13.947 0.889 -3.066 1.00 74.31 O ATOM 754 CB MET A 49 -13.816 -1.957 -3.983 1.00 74.43 C ATOM 755 CG MET A 49 -12.780 -2.354 -2.904 1.00 13.22 C ATOM 756 SD MET A 49 -12.925 -4.080 -2.372 1.00 71.25 S ATOM 757 CE MET A 49 -14.645 -4.190 -1.877 1.00 50.34 C ATOM 0 H MET A 49 -11.743 -1.779 -5.397 1.00 35.14 H new ATOM 0 HA MET A 49 -14.333 -0.450 -5.448 1.00 42.25 H new ATOM 0 HB2 MET A 49 -14.773 -1.782 -3.492 1.00 74.43 H new ATOM 0 HB3 MET A 49 -13.953 -2.803 -4.656 1.00 74.43 H new ATOM 0 HG2 MET A 49 -11.776 -2.184 -3.294 1.00 13.22 H new ATOM 0 HG3 MET A 49 -12.900 -1.703 -2.038 1.00 13.22 H new ATOM 0 HE1 MET A 49 -14.838 -5.173 -1.448 1.00 50.34 H new ATOM 0 HE2 MET A 49 -14.860 -3.421 -1.134 1.00 50.34 H new ATOM 0 HE3 MET A 49 -15.284 -4.042 -2.747 1.00 50.34 H new ATOM 767 N LYS A 50 -11.981 1.162 -4.207 1.00 73.13 N ATOM 768 CA LYS A 50 -11.544 2.456 -3.638 1.00 20.42 C ATOM 769 C LYS A 50 -11.385 2.393 -2.113 1.00 24.54 C ATOM 770 O LYS A 50 -11.440 3.412 -1.420 1.00 33.13 O ATOM 771 CB LYS A 50 -12.466 3.619 -4.118 1.00 2.01 C ATOM 772 CG LYS A 50 -12.537 3.770 -5.663 1.00 45.12 C ATOM 773 CD LYS A 50 -11.141 3.986 -6.306 1.00 24.31 C ATOM 774 CE LYS A 50 -11.200 4.110 -7.837 1.00 44.33 C ATOM 775 NZ LYS A 50 -9.864 4.387 -8.432 1.00 73.41 N ATOM 0 H LYS A 50 -11.287 0.761 -4.838 1.00 73.13 H new ATOM 0 HA LYS A 50 -10.547 2.673 -4.022 1.00 20.42 H new ATOM 0 HB2 LYS A 50 -13.472 3.455 -3.732 1.00 2.01 H new ATOM 0 HB3 LYS A 50 -12.108 4.554 -3.687 1.00 2.01 H new ATOM 0 HG2 LYS A 50 -12.996 2.879 -6.091 1.00 45.12 H new ATOM 0 HG3 LYS A 50 -13.182 4.612 -5.913 1.00 45.12 H new ATOM 0 HD2 LYS A 50 -10.691 4.888 -5.891 1.00 24.31 H new ATOM 0 HD3 LYS A 50 -10.491 3.153 -6.039 1.00 24.31 H new ATOM 0 HE2 LYS A 50 -11.599 3.188 -8.259 1.00 44.33 H new ATOM 0 HE3 LYS A 50 -11.889 4.910 -8.108 1.00 44.33 H new ATOM 0 HZ1 LYS A 50 -9.919 4.295 -9.466 1.00 73.41 H new ATOM 0 HZ2 LYS A 50 -9.568 5.353 -8.186 1.00 73.41 H new ATOM 0 HZ3 LYS A 50 -9.171 3.707 -8.060 1.00 73.41 H new ATOM 789 N LYS A 51 -11.139 1.161 -1.620 1.00 64.33 N ATOM 790 CA LYS A 51 -10.779 0.908 -0.228 1.00 34.05 C ATOM 791 C LYS A 51 -9.297 1.310 -0.057 1.00 61.54 C ATOM 792 O LYS A 51 -8.426 0.896 -0.853 1.00 3.33 O ATOM 793 CB LYS A 51 -11.046 -0.597 0.121 1.00 33.23 C ATOM 794 CG LYS A 51 -11.154 -0.940 1.631 1.00 3.43 C ATOM 795 CD LYS A 51 -9.796 -1.017 2.367 1.00 54.32 C ATOM 796 CE LYS A 51 -9.965 -1.302 3.872 1.00 3.12 C ATOM 797 NZ LYS A 51 -10.634 -2.606 4.135 1.00 42.45 N ATOM 0 H LYS A 51 -11.188 0.315 -2.188 1.00 64.33 H new ATOM 0 HA LYS A 51 -11.384 1.495 0.463 1.00 34.05 H new ATOM 0 HB2 LYS A 51 -11.971 -0.903 -0.367 1.00 33.23 H new ATOM 0 HB3 LYS A 51 -10.244 -1.196 -0.310 1.00 33.23 H new ATOM 0 HG2 LYS A 51 -11.776 -0.189 2.118 1.00 3.43 H new ATOM 0 HG3 LYS A 51 -11.666 -1.896 1.738 1.00 3.43 H new ATOM 0 HD2 LYS A 51 -9.185 -1.799 1.917 1.00 54.32 H new ATOM 0 HD3 LYS A 51 -9.259 -0.078 2.235 1.00 54.32 H new ATOM 0 HE2 LYS A 51 -8.986 -1.297 4.351 1.00 3.12 H new ATOM 0 HE3 LYS A 51 -10.547 -0.501 4.327 1.00 3.12 H new ATOM 0 HZ1 LYS A 51 -10.632 -2.797 5.157 1.00 42.45 H new ATOM 0 HZ2 LYS A 51 -11.615 -2.569 3.791 1.00 42.45 H new ATOM 0 HZ3 LYS A 51 -10.123 -3.365 3.640 1.00 42.45 H new ATOM 811 N VAL A 52 -9.055 2.138 0.962 1.00 12.43 N ATOM 812 CA VAL A 52 -7.757 2.763 1.239 1.00 25.11 C ATOM 813 C VAL A 52 -7.043 1.995 2.365 1.00 12.34 C ATOM 814 O VAL A 52 -7.650 1.713 3.405 1.00 21.24 O ATOM 815 CB VAL A 52 -7.948 4.263 1.684 1.00 54.45 C ATOM 816 CG1 VAL A 52 -6.590 4.987 1.848 1.00 5.21 C ATOM 817 CG2 VAL A 52 -8.865 5.030 0.705 1.00 20.42 C ATOM 0 H VAL A 52 -9.775 2.400 1.636 1.00 12.43 H new ATOM 0 HA VAL A 52 -7.159 2.734 0.328 1.00 25.11 H new ATOM 0 HB VAL A 52 -8.436 4.248 2.659 1.00 54.45 H new ATOM 0 HG11 VAL A 52 -6.762 6.018 2.155 1.00 5.21 H new ATOM 0 HG12 VAL A 52 -5.995 4.477 2.606 1.00 5.21 H new ATOM 0 HG13 VAL A 52 -6.055 4.976 0.898 1.00 5.21 H new ATOM 0 HG21 VAL A 52 -8.975 6.061 1.042 1.00 20.42 H new ATOM 0 HG22 VAL A 52 -8.423 5.019 -0.291 1.00 20.42 H new ATOM 0 HG23 VAL A 52 -9.844 4.552 0.673 1.00 20.42 H new ATOM 827 N ILE A 53 -5.767 1.653 2.144 1.00 10.50 N ATOM 828 CA ILE A 53 -4.879 1.068 3.174 1.00 63.14 C ATOM 829 C ILE A 53 -3.528 1.806 3.137 1.00 34.10 C ATOM 830 O ILE A 53 -3.177 2.402 2.117 1.00 32.24 O ATOM 831 CB ILE A 53 -4.662 -0.492 2.981 1.00 61.31 C ATOM 832 CG1 ILE A 53 -4.134 -0.816 1.548 1.00 53.32 C ATOM 833 CG2 ILE A 53 -5.954 -1.285 3.294 1.00 15.32 C ATOM 834 CD1 ILE A 53 -3.782 -2.275 1.295 1.00 13.35 C ATOM 0 H ILE A 53 -5.312 1.773 1.239 1.00 10.50 H new ATOM 0 HA ILE A 53 -5.357 1.193 4.145 1.00 63.14 H new ATOM 0 HB ILE A 53 -3.901 -0.808 3.695 1.00 61.31 H new ATOM 0 HG12 ILE A 53 -4.889 -0.512 0.824 1.00 53.32 H new ATOM 0 HG13 ILE A 53 -3.249 -0.209 1.360 1.00 53.32 H new ATOM 0 HG21 ILE A 53 -5.771 -2.350 3.152 1.00 15.32 H new ATOM 0 HG22 ILE A 53 -6.252 -1.103 4.327 1.00 15.32 H new ATOM 0 HG23 ILE A 53 -6.751 -0.961 2.624 1.00 15.32 H new ATOM 0 HD11 ILE A 53 -3.426 -2.391 0.271 1.00 13.35 H new ATOM 0 HD12 ILE A 53 -3.001 -2.586 1.988 1.00 13.35 H new ATOM 0 HD13 ILE A 53 -4.667 -2.894 1.444 1.00 13.35 H new ATOM 846 N CYS A 54 -2.795 1.784 4.259 1.00 32.43 N ATOM 847 CA CYS A 54 -1.459 2.409 4.370 1.00 55.01 C ATOM 848 C CYS A 54 -0.522 1.461 5.130 1.00 63.43 C ATOM 849 O CYS A 54 -0.816 1.059 6.252 1.00 24.30 O ATOM 850 CB CYS A 54 -1.571 3.768 5.093 1.00 21.14 C ATOM 851 SG CYS A 54 -2.347 3.683 6.741 1.00 3.44 S ATOM 0 H CYS A 54 -3.107 1.333 5.119 1.00 32.43 H new ATOM 0 HA CYS A 54 -1.050 2.588 3.375 1.00 55.01 H new ATOM 0 HB2 CYS A 54 -0.573 4.194 5.196 1.00 21.14 H new ATOM 0 HB3 CYS A 54 -2.146 4.452 4.469 1.00 21.14 H new ATOM 856 N VAL A 55 0.597 1.085 4.497 1.00 22.34 N ATOM 857 CA VAL A 55 1.570 0.132 5.065 1.00 11.11 C ATOM 858 C VAL A 55 2.974 0.755 5.056 1.00 23.54 C ATOM 859 O VAL A 55 3.269 1.597 4.212 1.00 75.44 O ATOM 860 CB VAL A 55 1.579 -1.231 4.271 1.00 1.03 C ATOM 861 CG1 VAL A 55 0.206 -1.933 4.354 1.00 11.20 C ATOM 862 CG2 VAL A 55 2.010 -1.035 2.796 1.00 3.33 C ATOM 0 H VAL A 55 0.857 1.432 3.574 1.00 22.34 H new ATOM 0 HA VAL A 55 1.271 -0.083 6.091 1.00 11.11 H new ATOM 0 HB VAL A 55 2.320 -1.875 4.746 1.00 1.03 H new ATOM 0 HG11 VAL A 55 0.242 -2.870 3.798 1.00 11.20 H new ATOM 0 HG12 VAL A 55 -0.035 -2.139 5.397 1.00 11.20 H new ATOM 0 HG13 VAL A 55 -0.560 -1.286 3.926 1.00 11.20 H new ATOM 0 HG21 VAL A 55 2.003 -1.997 2.284 1.00 3.33 H new ATOM 0 HG22 VAL A 55 1.316 -0.356 2.301 1.00 3.33 H new ATOM 0 HG23 VAL A 55 3.015 -0.614 2.763 1.00 3.33 H new ATOM 872 N ASN A 56 3.824 0.352 6.010 1.00 52.13 N ATOM 873 CA ASN A 56 5.247 0.758 6.031 1.00 12.25 C ATOM 874 C ASN A 56 6.059 -0.164 5.082 1.00 71.31 C ATOM 875 O ASN A 56 5.653 -1.313 4.854 1.00 22.43 O ATOM 876 CB ASN A 56 5.808 0.696 7.482 1.00 1.42 C ATOM 877 CG ASN A 56 5.119 1.672 8.440 1.00 64.34 C ATOM 878 OD1 ASN A 56 4.653 2.742 8.044 1.00 51.14 O ATOM 879 ND2 ASN A 56 5.069 1.317 9.714 1.00 35.42 N ATOM 0 H ASN A 56 3.555 -0.257 6.783 1.00 52.13 H new ATOM 0 HA ASN A 56 5.336 1.787 5.684 1.00 12.25 H new ATOM 0 HB2 ASN A 56 5.695 -0.318 7.865 1.00 1.42 H new ATOM 0 HB3 ASN A 56 6.876 0.912 7.461 1.00 1.42 H new ATOM 0 HD21 ASN A 56 4.636 1.936 10.399 1.00 35.42 H new ATOM 0 HD22 ASN A 56 5.464 0.424 10.011 1.00 35.42 H new ATOM 886 N PRO A 57 7.215 0.316 4.502 1.00 72.34 N ATOM 887 CA PRO A 57 8.040 -0.485 3.542 1.00 62.15 C ATOM 888 C PRO A 57 8.658 -1.794 4.126 1.00 42.22 C ATOM 889 O PRO A 57 9.262 -2.570 3.372 1.00 10.04 O ATOM 890 CB PRO A 57 9.133 0.525 3.067 1.00 44.41 C ATOM 891 CG PRO A 57 9.179 1.582 4.137 1.00 14.33 C ATOM 892 CD PRO A 57 7.768 1.693 4.676 1.00 73.25 C ATOM 0 HA PRO A 57 7.421 -0.874 2.734 1.00 62.15 H new ATOM 0 HB2 PRO A 57 10.100 0.035 2.954 1.00 44.41 H new ATOM 0 HB3 PRO A 57 8.879 0.955 2.098 1.00 44.41 H new ATOM 0 HG2 PRO A 57 9.878 1.307 4.927 1.00 14.33 H new ATOM 0 HG3 PRO A 57 9.517 2.535 3.730 1.00 14.33 H new ATOM 0 HD2 PRO A 57 7.762 1.998 5.722 1.00 73.25 H new ATOM 0 HD3 PRO A 57 7.185 2.431 4.125 1.00 73.25 H new ATOM 900 N ARG A 58 8.487 -2.039 5.449 1.00 53.24 N ATOM 901 CA ARG A 58 8.993 -3.267 6.120 1.00 31.14 C ATOM 902 C ARG A 58 8.018 -4.454 5.973 1.00 72.11 C ATOM 903 O ARG A 58 8.387 -5.593 6.305 1.00 32.12 O ATOM 904 CB ARG A 58 9.291 -3.005 7.622 1.00 45.21 C ATOM 905 CG ARG A 58 10.343 -1.908 7.882 1.00 41.25 C ATOM 906 CD ARG A 58 10.786 -1.822 9.352 1.00 0.20 C ATOM 907 NE ARG A 58 9.668 -1.532 10.269 1.00 62.43 N ATOM 908 CZ ARG A 58 9.792 -1.295 11.585 1.00 2.32 C ATOM 909 NH1 ARG A 58 10.988 -1.285 12.176 1.00 51.42 N ATOM 910 NH2 ARG A 58 8.705 -1.072 12.313 1.00 22.45 N ATOM 0 H ARG A 58 8.000 -1.400 6.077 1.00 53.24 H new ATOM 0 HA ARG A 58 9.923 -3.535 5.619 1.00 31.14 H new ATOM 0 HB2 ARG A 58 8.363 -2.726 8.121 1.00 45.21 H new ATOM 0 HB3 ARG A 58 9.632 -3.934 8.079 1.00 45.21 H new ATOM 0 HG2 ARG A 58 11.216 -2.097 7.258 1.00 41.25 H new ATOM 0 HG3 ARG A 58 9.935 -0.944 7.576 1.00 41.25 H new ATOM 0 HD2 ARG A 58 11.253 -2.763 9.642 1.00 0.20 H new ATOM 0 HD3 ARG A 58 11.544 -1.046 9.454 1.00 0.20 H new ATOM 0 HE ARG A 58 8.728 -1.510 9.873 1.00 62.43 H new ATOM 0 HH11 ARG A 58 11.830 -1.459 11.627 1.00 51.42 H new ATOM 0 HH12 ARG A 58 11.061 -1.103 13.177 1.00 51.42 H new ATOM 0 HH21 ARG A 58 7.785 -1.082 11.872 1.00 22.45 H new ATOM 0 HH22 ARG A 58 8.789 -0.891 13.313 1.00 22.45 H new ATOM 924 N ALA A 59 6.780 -4.184 5.500 1.00 41.11 N ATOM 925 CA ALA A 59 5.799 -5.245 5.172 1.00 62.12 C ATOM 926 C ALA A 59 6.357 -6.090 4.012 1.00 2.12 C ATOM 927 O ALA A 59 6.542 -5.582 2.904 1.00 14.22 O ATOM 928 CB ALA A 59 4.430 -4.631 4.806 1.00 63.24 C ATOM 0 H ALA A 59 6.436 -3.238 5.336 1.00 41.11 H new ATOM 0 HA ALA A 59 5.643 -5.884 6.041 1.00 62.12 H new ATOM 0 HB1 ALA A 59 3.725 -5.428 4.569 1.00 63.24 H new ATOM 0 HB2 ALA A 59 4.053 -4.053 5.650 1.00 63.24 H new ATOM 0 HB3 ALA A 59 4.544 -3.978 3.941 1.00 63.24 H new ATOM 934 N LYS A 60 6.667 -7.368 4.286 1.00 63.30 N ATOM 935 CA LYS A 60 7.383 -8.239 3.328 1.00 13.12 C ATOM 936 C LYS A 60 6.468 -8.771 2.209 1.00 14.33 C ATOM 937 O LYS A 60 6.957 -9.164 1.142 1.00 34.24 O ATOM 938 CB LYS A 60 8.141 -9.380 4.059 1.00 65.44 C ATOM 939 CG LYS A 60 9.219 -8.869 5.067 1.00 31.01 C ATOM 940 CD LYS A 60 10.384 -9.864 5.293 1.00 42.41 C ATOM 941 CE LYS A 60 11.216 -10.109 4.012 1.00 1.22 C ATOM 942 NZ LYS A 60 11.734 -8.840 3.421 1.00 31.12 N ATOM 0 H LYS A 60 6.433 -7.826 5.167 1.00 63.30 H new ATOM 0 HA LYS A 60 8.129 -7.617 2.833 1.00 13.12 H new ATOM 0 HB2 LYS A 60 7.421 -9.999 4.593 1.00 65.44 H new ATOM 0 HB3 LYS A 60 8.622 -10.018 3.318 1.00 65.44 H new ATOM 0 HG2 LYS A 60 9.625 -7.925 4.703 1.00 31.01 H new ATOM 0 HG3 LYS A 60 8.739 -8.662 6.024 1.00 31.01 H new ATOM 0 HD2 LYS A 60 11.037 -9.481 6.078 1.00 42.41 H new ATOM 0 HD3 LYS A 60 9.982 -10.813 5.648 1.00 42.41 H new ATOM 0 HE2 LYS A 60 12.053 -10.767 4.246 1.00 1.22 H new ATOM 0 HE3 LYS A 60 10.601 -10.626 3.275 1.00 1.22 H new ATOM 0 HZ1 LYS A 60 12.456 -9.060 2.706 1.00 31.12 H new ATOM 0 HZ2 LYS A 60 10.952 -8.320 2.974 1.00 31.12 H new ATOM 0 HZ3 LYS A 60 12.155 -8.255 4.170 1.00 31.12 H new ATOM 956 N TRP A 61 5.141 -8.770 2.450 1.00 10.23 N ATOM 957 CA TRP A 61 4.147 -9.080 1.403 1.00 23.13 C ATOM 958 C TRP A 61 3.976 -7.891 0.424 1.00 5.53 C ATOM 959 O TRP A 61 3.387 -8.049 -0.644 1.00 12.34 O ATOM 960 CB TRP A 61 2.786 -9.515 2.023 1.00 31.00 C ATOM 961 CG TRP A 61 2.099 -8.497 2.925 1.00 54.23 C ATOM 962 CD1 TRP A 61 2.118 -8.461 4.296 1.00 62.34 C ATOM 963 CD2 TRP A 61 1.268 -7.389 2.517 1.00 62.04 C ATOM 964 NE1 TRP A 61 1.354 -7.417 4.754 1.00 1.34 N ATOM 965 CE2 TRP A 61 0.825 -6.746 3.686 1.00 11.50 C ATOM 966 CE3 TRP A 61 0.862 -6.882 1.275 1.00 62.23 C ATOM 967 CZ2 TRP A 61 0.003 -5.626 3.650 1.00 24.22 C ATOM 968 CZ3 TRP A 61 0.045 -5.777 1.239 1.00 10.53 C ATOM 969 CH2 TRP A 61 -0.376 -5.154 2.421 1.00 61.20 C ATOM 0 H TRP A 61 4.733 -8.558 3.361 1.00 10.23 H new ATOM 0 HA TRP A 61 4.524 -9.925 0.827 1.00 23.13 H new ATOM 0 HB2 TRP A 61 2.105 -9.767 1.210 1.00 31.00 H new ATOM 0 HB3 TRP A 61 2.948 -10.427 2.598 1.00 31.00 H new ATOM 0 HD1 TRP A 61 2.657 -9.155 4.925 1.00 62.34 H new ATOM 0 HE1 TRP A 61 1.204 -7.179 5.735 1.00 1.34 H new ATOM 0 HE3 TRP A 61 1.187 -7.353 0.359 1.00 62.23 H new ATOM 0 HZ2 TRP A 61 -0.326 -5.145 4.559 1.00 24.22 H new ATOM 0 HZ3 TRP A 61 -0.277 -5.384 0.286 1.00 10.53 H new ATOM 0 HH2 TRP A 61 -1.013 -4.284 2.362 1.00 61.20 H new ATOM 980 N LEU A 62 4.472 -6.693 0.810 1.00 40.44 N ATOM 981 CA LEU A 62 4.502 -5.515 -0.085 1.00 50.50 C ATOM 982 C LEU A 62 5.546 -5.725 -1.200 1.00 21.42 C ATOM 983 O LEU A 62 5.380 -5.209 -2.302 1.00 44.14 O ATOM 984 CB LEU A 62 4.812 -4.221 0.714 1.00 21.42 C ATOM 985 CG LEU A 62 4.920 -2.885 -0.104 1.00 3.13 C ATOM 986 CD1 LEU A 62 3.569 -2.467 -0.713 1.00 13.13 C ATOM 987 CD2 LEU A 62 5.517 -1.754 0.750 1.00 53.14 C ATOM 0 H LEU A 62 4.858 -6.517 1.738 1.00 40.44 H new ATOM 0 HA LEU A 62 3.518 -5.402 -0.540 1.00 50.50 H new ATOM 0 HB2 LEU A 62 4.035 -4.094 1.468 1.00 21.42 H new ATOM 0 HB3 LEU A 62 5.752 -4.369 1.246 1.00 21.42 H new ATOM 0 HG LEU A 62 5.600 -3.075 -0.934 1.00 3.13 H new ATOM 0 HD11 LEU A 62 3.693 -1.538 -1.269 1.00 13.13 H new ATOM 0 HD12 LEU A 62 3.216 -3.249 -1.386 1.00 13.13 H new ATOM 0 HD13 LEU A 62 2.841 -2.318 0.084 1.00 13.13 H new ATOM 0 HD21 LEU A 62 5.579 -0.843 0.155 1.00 53.14 H new ATOM 0 HD22 LEU A 62 4.881 -1.579 1.618 1.00 53.14 H new ATOM 0 HD23 LEU A 62 6.515 -2.038 1.083 1.00 53.14 H new ATOM 999 N GLN A 63 6.616 -6.503 -0.906 1.00 55.04 N ATOM 1000 CA GLN A 63 7.632 -6.871 -1.917 1.00 15.22 C ATOM 1001 C GLN A 63 7.030 -7.749 -3.043 1.00 55.24 C ATOM 1002 O GLN A 63 7.608 -7.831 -4.130 1.00 72.22 O ATOM 1003 CB GLN A 63 8.877 -7.560 -1.271 1.00 24.01 C ATOM 1004 CG GLN A 63 9.867 -6.596 -0.555 1.00 33.03 C ATOM 1005 CD GLN A 63 9.432 -6.154 0.842 1.00 45.00 C ATOM 1006 OE1 GLN A 63 9.806 -6.769 1.845 1.00 32.04 O ATOM 1007 NE2 GLN A 63 8.640 -5.093 0.922 1.00 21.53 N ATOM 0 H GLN A 63 6.796 -6.886 0.022 1.00 55.04 H new ATOM 0 HA GLN A 63 7.973 -5.941 -2.371 1.00 15.22 H new ATOM 0 HB2 GLN A 63 8.530 -8.301 -0.550 1.00 24.01 H new ATOM 0 HB3 GLN A 63 9.418 -8.100 -2.048 1.00 24.01 H new ATOM 0 HG2 GLN A 63 10.838 -7.085 -0.480 1.00 33.03 H new ATOM 0 HG3 GLN A 63 10.003 -5.710 -1.175 1.00 33.03 H new ATOM 0 HE21 GLN A 63 8.350 -4.608 0.073 1.00 21.53 H new ATOM 0 HE22 GLN A 63 8.321 -4.762 1.833 1.00 21.53 H new ATOM 1016 N ARG A 64 5.865 -8.386 -2.773 1.00 14.24 N ATOM 1017 CA ARG A 64 5.071 -9.081 -3.807 1.00 24.24 C ATOM 1018 C ARG A 64 4.528 -8.055 -4.822 1.00 31.12 C ATOM 1019 O ARG A 64 4.601 -8.270 -6.034 1.00 61.55 O ATOM 1020 CB ARG A 64 3.896 -9.877 -3.163 1.00 54.13 C ATOM 1021 CG ARG A 64 3.024 -10.711 -4.146 1.00 53.34 C ATOM 1022 CD ARG A 64 3.659 -12.045 -4.591 1.00 1.02 C ATOM 1023 NE ARG A 64 5.032 -11.912 -5.111 1.00 61.11 N ATOM 1024 CZ ARG A 64 5.396 -11.931 -6.398 1.00 52.11 C ATOM 1025 NH1 ARG A 64 4.508 -12.078 -7.374 1.00 74.31 N ATOM 1026 NH2 ARG A 64 6.670 -11.824 -6.693 1.00 53.43 N ATOM 0 H ARG A 64 5.455 -8.431 -1.840 1.00 14.24 H new ATOM 0 HA ARG A 64 5.717 -9.791 -4.324 1.00 24.24 H new ATOM 0 HB2 ARG A 64 4.307 -10.550 -2.411 1.00 54.13 H new ATOM 0 HB3 ARG A 64 3.248 -9.173 -2.640 1.00 54.13 H new ATOM 0 HG2 ARG A 64 2.065 -10.920 -3.673 1.00 53.34 H new ATOM 0 HG3 ARG A 64 2.819 -10.108 -5.031 1.00 53.34 H new ATOM 0 HD2 ARG A 64 3.667 -12.732 -3.745 1.00 1.02 H new ATOM 0 HD3 ARG A 64 3.032 -12.495 -5.361 1.00 1.02 H new ATOM 0 HE ARG A 64 5.776 -11.794 -4.423 1.00 61.11 H new ATOM 0 HH11 ARG A 64 3.518 -12.180 -7.151 1.00 74.31 H new ATOM 0 HH12 ARG A 64 4.816 -12.089 -8.346 1.00 74.31 H new ATOM 0 HH21 ARG A 64 7.360 -11.729 -5.948 1.00 53.43 H new ATOM 0 HH22 ARG A 64 6.971 -11.836 -7.668 1.00 53.43 H new ATOM 1040 N LEU A 65 4.012 -6.922 -4.288 1.00 53.40 N ATOM 1041 CA LEU A 65 3.472 -5.805 -5.092 1.00 2.14 C ATOM 1042 C LEU A 65 4.601 -5.126 -5.888 1.00 41.41 C ATOM 1043 O LEU A 65 4.413 -4.789 -7.053 1.00 14.13 O ATOM 1044 CB LEU A 65 2.754 -4.746 -4.183 1.00 61.34 C ATOM 1045 CG LEU A 65 1.257 -4.999 -3.776 1.00 23.40 C ATOM 1046 CD1 LEU A 65 0.314 -4.958 -5.002 1.00 64.21 C ATOM 1047 CD2 LEU A 65 1.074 -6.303 -2.949 1.00 35.10 C ATOM 0 H LEU A 65 3.960 -6.759 -3.282 1.00 53.40 H new ATOM 0 HA LEU A 65 2.739 -6.217 -5.785 1.00 2.14 H new ATOM 0 HB2 LEU A 65 3.335 -4.648 -3.266 1.00 61.34 H new ATOM 0 HB3 LEU A 65 2.801 -3.784 -4.694 1.00 61.34 H new ATOM 0 HG LEU A 65 0.972 -4.176 -3.120 1.00 23.40 H new ATOM 0 HD11 LEU A 65 -0.711 -5.137 -4.679 1.00 64.21 H new ATOM 0 HD12 LEU A 65 0.378 -3.980 -5.478 1.00 64.21 H new ATOM 0 HD13 LEU A 65 0.610 -5.728 -5.714 1.00 64.21 H new ATOM 0 HD21 LEU A 65 0.021 -6.428 -2.695 1.00 35.10 H new ATOM 0 HD22 LEU A 65 1.409 -7.157 -3.537 1.00 35.10 H new ATOM 0 HD23 LEU A 65 1.663 -6.239 -2.034 1.00 35.10 H new ATOM 1059 N LEU A 66 5.768 -4.947 -5.234 1.00 65.12 N ATOM 1060 CA LEU A 66 6.944 -4.282 -5.834 1.00 10.22 C ATOM 1061 C LEU A 66 7.528 -5.133 -6.978 1.00 4.43 C ATOM 1062 O LEU A 66 7.970 -4.595 -7.992 1.00 21.05 O ATOM 1063 CB LEU A 66 8.024 -3.993 -4.744 1.00 34.15 C ATOM 1064 CG LEU A 66 7.576 -3.068 -3.558 1.00 25.11 C ATOM 1065 CD1 LEU A 66 8.703 -2.880 -2.517 1.00 3.44 C ATOM 1066 CD2 LEU A 66 7.059 -1.701 -4.065 1.00 44.44 C ATOM 0 H LEU A 66 5.921 -5.259 -4.275 1.00 65.12 H new ATOM 0 HA LEU A 66 6.623 -3.329 -6.255 1.00 10.22 H new ATOM 0 HB2 LEU A 66 8.357 -4.945 -4.330 1.00 34.15 H new ATOM 0 HB3 LEU A 66 8.887 -3.536 -5.228 1.00 34.15 H new ATOM 0 HG LEU A 66 6.749 -3.574 -3.060 1.00 25.11 H new ATOM 0 HD11 LEU A 66 8.352 -2.233 -1.713 1.00 3.44 H new ATOM 0 HD12 LEU A 66 8.984 -3.850 -2.106 1.00 3.44 H new ATOM 0 HD13 LEU A 66 9.569 -2.424 -2.997 1.00 3.44 H new ATOM 0 HD21 LEU A 66 6.758 -1.088 -3.215 1.00 44.44 H new ATOM 0 HD22 LEU A 66 7.851 -1.194 -4.616 1.00 44.44 H new ATOM 0 HD23 LEU A 66 6.203 -1.857 -4.722 1.00 44.44 H new ATOM 1078 N ARG A 67 7.499 -6.469 -6.803 1.00 34.43 N ATOM 1079 CA ARG A 67 7.974 -7.434 -7.819 1.00 64.42 C ATOM 1080 C ARG A 67 6.940 -7.589 -8.962 1.00 22.00 C ATOM 1081 O ARG A 67 7.308 -7.882 -10.105 1.00 2.15 O ATOM 1082 CB ARG A 67 8.256 -8.800 -7.138 1.00 3.14 C ATOM 1083 CG ARG A 67 8.838 -9.921 -8.037 1.00 3.52 C ATOM 1084 CD ARG A 67 10.264 -9.658 -8.565 1.00 74.21 C ATOM 1085 NE ARG A 67 10.307 -8.713 -9.693 1.00 13.22 N ATOM 1086 CZ ARG A 67 11.395 -8.451 -10.431 1.00 4.33 C ATOM 1087 NH1 ARG A 67 12.564 -9.046 -10.183 1.00 71.44 N ATOM 1088 NH2 ARG A 67 11.305 -7.592 -11.423 1.00 21.50 N ATOM 0 H ARG A 67 7.146 -6.911 -5.954 1.00 34.43 H new ATOM 0 HA ARG A 67 8.897 -7.059 -8.262 1.00 64.42 H new ATOM 0 HB2 ARG A 67 8.948 -8.632 -6.313 1.00 3.14 H new ATOM 0 HB3 ARG A 67 7.324 -9.162 -6.704 1.00 3.14 H new ATOM 0 HG2 ARG A 67 8.842 -10.854 -7.473 1.00 3.52 H new ATOM 0 HG3 ARG A 67 8.173 -10.066 -8.888 1.00 3.52 H new ATOM 0 HD2 ARG A 67 10.878 -9.270 -7.752 1.00 74.21 H new ATOM 0 HD3 ARG A 67 10.708 -10.604 -8.876 1.00 74.21 H new ATOM 0 HE ARG A 67 9.445 -8.221 -9.931 1.00 13.22 H new ATOM 0 HH11 ARG A 67 12.643 -9.716 -9.418 1.00 71.44 H new ATOM 0 HH12 ARG A 67 13.378 -8.830 -10.758 1.00 71.44 H new ATOM 0 HH21 ARG A 67 10.415 -7.135 -11.622 1.00 21.50 H new ATOM 0 HH22 ARG A 67 12.125 -7.383 -11.993 1.00 21.50 H new ATOM 1102 N HIS A 68 5.651 -7.389 -8.630 1.00 72.24 N ATOM 1103 CA HIS A 68 4.536 -7.499 -9.595 1.00 74.20 C ATOM 1104 C HIS A 68 4.502 -6.280 -10.547 1.00 74.14 C ATOM 1105 O HIS A 68 4.442 -6.443 -11.770 1.00 25.11 O ATOM 1106 CB HIS A 68 3.193 -7.622 -8.821 1.00 61.11 C ATOM 1107 CG HIS A 68 1.997 -7.985 -9.666 1.00 61.20 C ATOM 1108 ND1 HIS A 68 1.479 -9.264 -9.715 1.00 45.33 N ATOM 1109 CD2 HIS A 68 1.183 -7.230 -10.447 1.00 72.12 C ATOM 1110 CE1 HIS A 68 0.419 -9.275 -10.494 1.00 23.34 C ATOM 1111 NE2 HIS A 68 0.219 -8.059 -10.944 1.00 22.31 N ATOM 0 H HIS A 68 5.351 -7.147 -7.686 1.00 72.24 H new ATOM 0 HA HIS A 68 4.686 -8.391 -10.204 1.00 74.20 H new ATOM 0 HB2 HIS A 68 3.309 -8.375 -8.041 1.00 61.11 H new ATOM 0 HB3 HIS A 68 2.991 -6.674 -8.322 1.00 61.11 H new ATOM 0 HD2 HIS A 68 1.280 -6.172 -10.639 1.00 72.12 H new ATOM 0 HE1 HIS A 68 -0.185 -10.140 -10.724 1.00 23.34 H new ATOM 0 HE2 HIS A 68 -0.538 -7.777 -11.567 1.00 22.31 H new ATOM 1120 N VAL A 69 4.531 -5.063 -9.962 1.00 23.43 N ATOM 1121 CA VAL A 69 4.399 -3.799 -10.723 1.00 72.04 C ATOM 1122 C VAL A 69 5.701 -3.484 -11.490 1.00 62.32 C ATOM 1123 O VAL A 69 5.664 -2.948 -12.607 1.00 13.11 O ATOM 1124 CB VAL A 69 3.971 -2.582 -9.796 1.00 30.11 C ATOM 1125 CG1 VAL A 69 5.071 -2.154 -8.793 1.00 40.13 C ATOM 1126 CG2 VAL A 69 3.494 -1.373 -10.640 1.00 43.41 C ATOM 0 H VAL A 69 4.646 -4.928 -8.957 1.00 23.43 H new ATOM 0 HA VAL A 69 3.598 -3.940 -11.448 1.00 72.04 H new ATOM 0 HB VAL A 69 3.135 -2.944 -9.198 1.00 30.11 H new ATOM 0 HG11 VAL A 69 4.711 -1.319 -8.193 1.00 40.13 H new ATOM 0 HG12 VAL A 69 5.314 -2.992 -8.140 1.00 40.13 H new ATOM 0 HG13 VAL A 69 5.963 -1.850 -9.340 1.00 40.13 H new ATOM 0 HG21 VAL A 69 3.208 -0.557 -9.977 1.00 43.41 H new ATOM 0 HG22 VAL A 69 4.302 -1.044 -11.293 1.00 43.41 H new ATOM 0 HG23 VAL A 69 2.636 -1.667 -11.244 1.00 43.41 H new ATOM 1136 N GLN A 70 6.846 -3.842 -10.883 1.00 10.14 N ATOM 1137 CA GLN A 70 8.164 -3.700 -11.506 1.00 32.45 C ATOM 1138 C GLN A 70 8.613 -5.086 -11.989 1.00 12.31 C ATOM 1139 O GLN A 70 9.081 -5.906 -11.197 1.00 25.32 O ATOM 1140 CB GLN A 70 9.195 -3.111 -10.506 1.00 3.25 C ATOM 1141 CG GLN A 70 10.604 -2.873 -11.106 1.00 75.44 C ATOM 1142 CD GLN A 70 11.705 -2.651 -10.063 1.00 3.53 C ATOM 1143 OE1 GLN A 70 11.448 -2.159 -8.964 1.00 2.21 O ATOM 1144 NE2 GLN A 70 12.942 -2.998 -10.406 1.00 42.22 N ATOM 0 H GLN A 70 6.878 -4.239 -9.944 1.00 10.14 H new ATOM 0 HA GLN A 70 8.101 -3.009 -12.347 1.00 32.45 H new ATOM 0 HB2 GLN A 70 8.812 -2.165 -10.123 1.00 3.25 H new ATOM 0 HB3 GLN A 70 9.285 -3.787 -9.655 1.00 3.25 H new ATOM 0 HG2 GLN A 70 10.872 -3.730 -11.724 1.00 75.44 H new ATOM 0 HG3 GLN A 70 10.564 -2.006 -11.765 1.00 75.44 H new ATOM 0 HE21 GLN A 70 13.122 -3.403 -11.325 1.00 42.22 H new ATOM 0 HE22 GLN A 70 13.711 -2.859 -9.751 1.00 42.22 H new