USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 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 32 THR OG1 : rot 130:sc= 0.463 USER MOD Set 1.2: A 38 CYS SG : rot -99:sc= 0.509 USER MOD Single : A 14 SER OG : rot -38:sc= 0.456 USER MOD Single : A 18 SER OG : rot 180:sc= 1.3e-05 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 30 GLN : amide:sc=-0.00763 X(o=-0.0076,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -100:sc= -1.11 USER MOD Single : A 47 THR OG1 : rot -74:sc= 0.906 USER MOD Single : A 48 LYS NZ :NH3+ -173:sc=-0.00841 (180deg=-0.0906) USER MOD Single : A 49 MET CE :methyl -161:sc= -0.0644 (180deg=-0.507) USER MOD Single : A 50 LYS NZ :NH3+ -177:sc= 0.189 (180deg=0.187) USER MOD Single : A 51 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0559) USER MOD Single : A 56 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 68 HIS : no HD1:sc= -0.481 K(o=-0.48,f=0.11) USER MOD Single : A 70 GLN : amide:sc= -0.288 X(o=-0.29,f=0) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -3.807 8.499 6.502 1.00 2.02 N ATOM 209 CA CYS A 13 -3.623 7.051 6.631 1.00 62.43 C ATOM 210 C CYS A 13 -4.802 6.452 7.413 1.00 12.13 C ATOM 211 O CYS A 13 -5.376 7.122 8.277 1.00 33.54 O ATOM 212 CB CYS A 13 -2.279 6.755 7.335 1.00 54.11 C ATOM 213 SG CYS A 13 -1.979 4.994 7.661 1.00 33.20 S ATOM 0 HA CYS A 13 -3.596 6.592 5.643 1.00 62.43 H new ATOM 0 HB2 CYS A 13 -1.467 7.142 6.720 1.00 54.11 H new ATOM 0 HB3 CYS A 13 -2.250 7.298 8.280 1.00 54.11 H new ATOM 218 N SER A 14 -5.154 5.190 7.112 1.00 52.42 N ATOM 219 CA SER A 14 -6.264 4.474 7.785 1.00 72.40 C ATOM 220 C SER A 14 -5.726 3.516 8.876 1.00 25.32 C ATOM 221 O SER A 14 -6.475 2.707 9.433 1.00 50.20 O ATOM 222 CB SER A 14 -7.076 3.705 6.716 1.00 42.30 C ATOM 223 OG SER A 14 -8.238 3.091 7.256 1.00 72.42 O ATOM 0 H SER A 14 -4.682 4.635 6.398 1.00 52.42 H new ATOM 0 HA SER A 14 -6.913 5.193 8.285 1.00 72.40 H new ATOM 0 HB2 SER A 14 -7.367 4.392 5.921 1.00 42.30 H new ATOM 0 HB3 SER A 14 -6.443 2.942 6.262 1.00 42.30 H new ATOM 0 HG SER A 14 -8.039 2.743 8.150 1.00 72.42 H new ATOM 229 N GLY A 15 -4.427 3.640 9.194 1.00 4.50 N ATOM 230 CA GLY A 15 -3.738 2.689 10.068 1.00 33.11 C ATOM 231 C GLY A 15 -3.304 1.447 9.301 1.00 23.11 C ATOM 232 O GLY A 15 -3.720 1.251 8.145 1.00 13.40 O ATOM 0 H GLY A 15 -3.833 4.397 8.854 1.00 4.50 H new ATOM 0 HA2 GLY A 15 -2.866 3.167 10.513 1.00 33.11 H new ATOM 0 HA3 GLY A 15 -4.397 2.401 10.887 1.00 33.11 H new ATOM 236 N VAL A 16 -2.523 0.566 9.946 1.00 71.41 N ATOM 237 CA VAL A 16 -1.941 -0.619 9.277 1.00 62.45 C ATOM 238 C VAL A 16 -2.768 -1.863 9.609 1.00 2.13 C ATOM 239 O VAL A 16 -3.258 -2.018 10.737 1.00 35.35 O ATOM 240 CB VAL A 16 -0.417 -0.852 9.648 1.00 42.32 C ATOM 241 CG1 VAL A 16 0.449 0.358 9.221 1.00 62.15 C ATOM 242 CG2 VAL A 16 -0.210 -1.176 11.157 1.00 61.21 C ATOM 0 H VAL A 16 -2.277 0.648 10.932 1.00 71.41 H new ATOM 0 HA VAL A 16 -1.974 -0.430 8.204 1.00 62.45 H new ATOM 0 HB VAL A 16 -0.090 -1.729 9.089 1.00 42.32 H new ATOM 0 HG11 VAL A 16 1.490 0.173 9.487 1.00 62.15 H new ATOM 0 HG12 VAL A 16 0.370 0.500 8.143 1.00 62.15 H new ATOM 0 HG13 VAL A 16 0.098 1.255 9.732 1.00 62.15 H new ATOM 0 HG21 VAL A 16 0.851 -1.326 11.355 1.00 61.21 H new ATOM 0 HG22 VAL A 16 -0.578 -0.347 11.761 1.00 61.21 H new ATOM 0 HG23 VAL A 16 -0.758 -2.082 11.413 1.00 61.21 H new ATOM 252 N ILE A 17 -2.963 -2.725 8.604 1.00 4.31 N ATOM 253 CA ILE A 17 -3.798 -3.927 8.718 1.00 13.24 C ATOM 254 C ILE A 17 -3.024 -5.173 8.254 1.00 41.33 C ATOM 255 O ILE A 17 -2.156 -5.097 7.376 1.00 2.44 O ATOM 256 CB ILE A 17 -5.189 -3.756 7.948 1.00 60.23 C ATOM 257 CG1 ILE A 17 -5.057 -3.075 6.528 1.00 31.43 C ATOM 258 CG2 ILE A 17 -6.195 -2.950 8.811 1.00 0.23 C ATOM 259 CD1 ILE A 17 -4.396 -3.897 5.439 1.00 1.14 C ATOM 0 H ILE A 17 -2.543 -2.607 7.682 1.00 4.31 H new ATOM 0 HA ILE A 17 -4.045 -4.069 9.770 1.00 13.24 H new ATOM 0 HB ILE A 17 -5.555 -4.769 7.781 1.00 60.23 H new ATOM 0 HG12 ILE A 17 -6.055 -2.800 6.188 1.00 31.43 H new ATOM 0 HG13 ILE A 17 -4.494 -2.149 6.645 1.00 31.43 H new ATOM 0 HG21 ILE A 17 -7.135 -2.844 8.270 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -6.373 -3.476 9.749 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -5.784 -1.962 9.021 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -4.366 -3.320 4.515 1.00 1.14 H new ATOM 0 HD12 ILE A 17 -3.380 -4.151 5.741 1.00 1.14 H new ATOM 0 HD13 ILE A 17 -4.966 -4.812 5.277 1.00 1.14 H new ATOM 271 N SER A 18 -3.316 -6.303 8.906 1.00 14.22 N ATOM 272 CA SER A 18 -2.754 -7.619 8.554 1.00 25.23 C ATOM 273 C SER A 18 -3.674 -8.381 7.583 1.00 33.34 C ATOM 274 O SER A 18 -3.335 -9.498 7.158 1.00 63.42 O ATOM 275 CB SER A 18 -2.509 -8.427 9.848 1.00 65.13 C ATOM 276 OG SER A 18 -3.685 -8.504 10.635 1.00 1.30 O ATOM 0 H SER A 18 -3.955 -6.334 9.701 1.00 14.22 H new ATOM 0 HA SER A 18 -1.805 -7.474 8.038 1.00 25.23 H new ATOM 0 HB2 SER A 18 -2.172 -9.432 9.594 1.00 65.13 H new ATOM 0 HB3 SER A 18 -1.712 -7.960 10.426 1.00 65.13 H new ATOM 0 HG SER A 18 -3.502 -9.022 11.447 1.00 1.30 H new ATOM 282 N THR A 19 -4.836 -7.783 7.244 1.00 33.12 N ATOM 283 CA THR A 19 -5.758 -8.336 6.244 1.00 64.22 C ATOM 284 C THR A 19 -5.042 -8.437 4.886 1.00 41.01 C ATOM 285 O THR A 19 -4.580 -7.419 4.341 1.00 61.11 O ATOM 286 CB THR A 19 -7.034 -7.444 6.106 1.00 43.35 C ATOM 287 OG1 THR A 19 -7.640 -7.254 7.396 1.00 73.44 O ATOM 288 CG2 THR A 19 -8.078 -8.038 5.134 1.00 72.41 C ATOM 0 H THR A 19 -5.155 -6.907 7.657 1.00 33.12 H new ATOM 0 HA THR A 19 -6.070 -9.328 6.570 1.00 64.22 H new ATOM 0 HB THR A 19 -6.708 -6.489 5.693 1.00 43.35 H new ATOM 0 HG1 THR A 19 -8.438 -6.693 7.303 1.00 73.44 H new ATOM 0 HG21 THR A 19 -8.942 -7.376 5.079 1.00 72.41 H new ATOM 0 HG22 THR A 19 -7.635 -8.141 4.143 1.00 72.41 H new ATOM 0 HG23 THR A 19 -8.394 -9.017 5.494 1.00 72.41 H new ATOM 296 N VAL A 20 -4.930 -9.672 4.373 1.00 13.42 N ATOM 297 CA VAL A 20 -4.208 -9.957 3.123 1.00 3.41 C ATOM 298 C VAL A 20 -5.012 -9.386 1.945 1.00 0.21 C ATOM 299 O VAL A 20 -6.119 -9.869 1.651 1.00 23.42 O ATOM 300 CB VAL A 20 -3.960 -11.506 2.914 1.00 40.42 C ATOM 301 CG1 VAL A 20 -3.296 -11.804 1.537 1.00 53.35 C ATOM 302 CG2 VAL A 20 -3.099 -12.110 4.057 1.00 32.35 C ATOM 0 H VAL A 20 -5.336 -10.499 4.811 1.00 13.42 H new ATOM 0 HA VAL A 20 -3.227 -9.484 3.179 1.00 3.41 H new ATOM 0 HB VAL A 20 -4.941 -11.981 2.933 1.00 40.42 H new ATOM 0 HG11 VAL A 20 -3.142 -12.878 1.432 1.00 53.35 H new ATOM 0 HG12 VAL A 20 -3.945 -11.450 0.736 1.00 53.35 H new ATOM 0 HG13 VAL A 20 -2.335 -11.293 1.478 1.00 53.35 H new ATOM 0 HG21 VAL A 20 -2.951 -13.175 3.877 1.00 32.35 H new ATOM 0 HG22 VAL A 20 -2.131 -11.609 4.087 1.00 32.35 H new ATOM 0 HG23 VAL A 20 -3.610 -11.970 5.010 1.00 32.35 H new ATOM 312 N VAL A 21 -4.470 -8.340 1.312 1.00 70.15 N ATOM 313 CA VAL A 21 -5.106 -7.673 0.167 1.00 74.14 C ATOM 314 C VAL A 21 -4.590 -8.308 -1.151 1.00 75.20 C ATOM 315 O VAL A 21 -3.377 -8.532 -1.314 1.00 41.42 O ATOM 316 CB VAL A 21 -4.872 -6.108 0.202 1.00 3.03 C ATOM 317 CG1 VAL A 21 -3.370 -5.746 0.183 1.00 62.22 C ATOM 318 CG2 VAL A 21 -5.637 -5.394 -0.939 1.00 12.21 C ATOM 0 H VAL A 21 -3.575 -7.930 1.579 1.00 70.15 H new ATOM 0 HA VAL A 21 -6.184 -7.821 0.224 1.00 74.14 H new ATOM 0 HB VAL A 21 -5.277 -5.748 1.148 1.00 3.03 H new ATOM 0 HG11 VAL A 21 -3.257 -4.662 0.208 1.00 62.22 H new ATOM 0 HG12 VAL A 21 -2.880 -6.182 1.053 1.00 62.22 H new ATOM 0 HG13 VAL A 21 -2.913 -6.138 -0.726 1.00 62.22 H new ATOM 0 HG21 VAL A 21 -5.453 -4.321 -0.884 1.00 12.21 H new ATOM 0 HG22 VAL A 21 -5.292 -5.773 -1.901 1.00 12.21 H new ATOM 0 HG23 VAL A 21 -6.705 -5.585 -0.836 1.00 12.21 H new ATOM 328 N GLY A 22 -5.533 -8.629 -2.062 1.00 15.32 N ATOM 329 CA GLY A 22 -5.228 -9.308 -3.318 1.00 31.45 C ATOM 330 C GLY A 22 -4.678 -8.360 -4.374 1.00 71.23 C ATOM 331 O GLY A 22 -5.114 -7.203 -4.460 1.00 64.05 O ATOM 0 H GLY A 22 -6.524 -8.420 -1.938 1.00 15.32 H new ATOM 0 HA2 GLY A 22 -4.503 -10.100 -3.132 1.00 31.45 H new ATOM 0 HA3 GLY A 22 -6.131 -9.785 -3.698 1.00 31.45 H new ATOM 335 N LEU A 23 -3.756 -8.873 -5.202 1.00 63.13 N ATOM 336 CA LEU A 23 -3.095 -8.110 -6.280 1.00 71.14 C ATOM 337 C LEU A 23 -4.142 -7.586 -7.295 1.00 22.25 C ATOM 338 O LEU A 23 -3.993 -6.491 -7.845 1.00 70.23 O ATOM 339 CB LEU A 23 -2.017 -9.021 -6.964 1.00 33.23 C ATOM 340 CG LEU A 23 -1.065 -8.365 -8.050 1.00 64.51 C ATOM 341 CD1 LEU A 23 0.313 -9.074 -8.112 1.00 11.15 C ATOM 342 CD2 LEU A 23 -1.706 -8.342 -9.469 1.00 63.24 C ATOM 0 H LEU A 23 -3.442 -9.842 -5.144 1.00 63.13 H new ATOM 0 HA LEU A 23 -2.593 -7.236 -5.864 1.00 71.14 H new ATOM 0 HB2 LEU A 23 -1.388 -9.440 -6.179 1.00 33.23 H new ATOM 0 HB3 LEU A 23 -2.536 -9.855 -7.436 1.00 33.23 H new ATOM 0 HG LEU A 23 -0.916 -7.334 -7.729 1.00 64.51 H new ATOM 0 HD11 LEU A 23 0.935 -8.595 -8.868 1.00 11.15 H new ATOM 0 HD12 LEU A 23 0.803 -9.003 -7.141 1.00 11.15 H new ATOM 0 HD13 LEU A 23 0.171 -10.123 -8.371 1.00 11.15 H new ATOM 0 HD21 LEU A 23 -1.013 -7.883 -10.174 1.00 63.24 H new ATOM 0 HD22 LEU A 23 -1.924 -9.362 -9.786 1.00 63.24 H new ATOM 0 HD23 LEU A 23 -2.630 -7.765 -9.441 1.00 63.24 H new ATOM 354 N ASN A 24 -5.213 -8.378 -7.503 1.00 72.53 N ATOM 355 CA ASN A 24 -6.301 -8.058 -8.449 1.00 31.31 C ATOM 356 C ASN A 24 -7.110 -6.824 -7.990 1.00 23.44 C ATOM 357 O ASN A 24 -7.640 -6.083 -8.824 1.00 15.35 O ATOM 358 CB ASN A 24 -7.233 -9.292 -8.618 1.00 73.10 C ATOM 359 CG ASN A 24 -8.290 -9.138 -9.728 1.00 12.32 C ATOM 360 OD1 ASN A 24 -8.080 -8.434 -10.718 1.00 65.24 O ATOM 361 ND2 ASN A 24 -9.418 -9.817 -9.582 1.00 2.34 N ATOM 0 H ASN A 24 -5.348 -9.264 -7.016 1.00 72.53 H new ATOM 0 HA ASN A 24 -5.853 -7.813 -9.412 1.00 31.31 H new ATOM 0 HB2 ASN A 24 -6.621 -10.168 -8.833 1.00 73.10 H new ATOM 0 HB3 ASN A 24 -7.741 -9.482 -7.672 1.00 73.10 H new ATOM 0 HD21 ASN A 24 -10.141 -9.765 -10.300 1.00 2.34 H new ATOM 0 HD22 ASN A 24 -9.564 -10.391 -8.752 1.00 2.34 H new ATOM 368 N ILE A 25 -7.177 -6.583 -6.660 1.00 54.35 N ATOM 369 CA ILE A 25 -7.967 -5.455 -6.092 1.00 50.34 C ATOM 370 C ILE A 25 -7.065 -4.286 -5.649 1.00 55.14 C ATOM 371 O ILE A 25 -7.539 -3.367 -4.980 1.00 71.31 O ATOM 372 CB ILE A 25 -8.914 -5.901 -4.907 1.00 25.22 C ATOM 373 CG1 ILE A 25 -8.112 -6.460 -3.686 1.00 12.23 C ATOM 374 CG2 ILE A 25 -9.966 -6.924 -5.405 1.00 51.45 C ATOM 375 CD1 ILE A 25 -8.938 -6.687 -2.430 1.00 3.23 C ATOM 0 H ILE A 25 -6.698 -7.149 -5.960 1.00 54.35 H new ATOM 0 HA ILE A 25 -8.606 -5.107 -6.903 1.00 50.34 H new ATOM 0 HB ILE A 25 -9.437 -5.012 -4.556 1.00 25.22 H new ATOM 0 HG12 ILE A 25 -7.649 -7.404 -3.975 1.00 12.23 H new ATOM 0 HG13 ILE A 25 -7.304 -5.767 -3.452 1.00 12.23 H new ATOM 0 HG21 ILE A 25 -10.608 -7.219 -4.575 1.00 51.45 H new ATOM 0 HG22 ILE A 25 -10.572 -6.470 -6.189 1.00 51.45 H new ATOM 0 HG23 ILE A 25 -9.459 -7.804 -5.802 1.00 51.45 H new ATOM 0 HD11 ILE A 25 -8.297 -7.075 -1.638 1.00 3.23 H new ATOM 0 HD12 ILE A 25 -9.380 -5.743 -2.110 1.00 3.23 H new ATOM 0 HD13 ILE A 25 -9.730 -7.406 -2.640 1.00 3.23 H new ATOM 387 N ILE A 26 -5.780 -4.302 -6.046 1.00 64.32 N ATOM 388 CA ILE A 26 -4.889 -3.132 -5.886 1.00 12.25 C ATOM 389 C ILE A 26 -5.240 -2.105 -6.984 1.00 44.45 C ATOM 390 O ILE A 26 -5.225 -2.443 -8.173 1.00 24.11 O ATOM 391 CB ILE A 26 -3.362 -3.518 -6.000 1.00 42.23 C ATOM 392 CG1 ILE A 26 -2.956 -4.610 -4.947 1.00 10.13 C ATOM 393 CG2 ILE A 26 -2.456 -2.258 -5.877 1.00 51.35 C ATOM 394 CD1 ILE A 26 -2.961 -4.178 -3.493 1.00 14.33 C ATOM 0 H ILE A 26 -5.333 -5.110 -6.480 1.00 64.32 H new ATOM 0 HA ILE A 26 -5.043 -2.718 -4.889 1.00 12.25 H new ATOM 0 HB ILE A 26 -3.210 -3.950 -6.989 1.00 42.23 H new ATOM 0 HG12 ILE A 26 -3.634 -5.457 -5.054 1.00 10.13 H new ATOM 0 HG13 ILE A 26 -1.957 -4.968 -5.194 1.00 10.13 H new ATOM 0 HG21 ILE A 26 -1.410 -2.553 -5.959 1.00 51.35 H new ATOM 0 HG22 ILE A 26 -2.699 -1.556 -6.675 1.00 51.35 H new ATOM 0 HG23 ILE A 26 -2.624 -1.782 -4.911 1.00 51.35 H new ATOM 0 HD11 ILE A 26 -2.664 -5.017 -2.863 1.00 14.33 H new ATOM 0 HD12 ILE A 26 -2.260 -3.355 -3.356 1.00 14.33 H new ATOM 0 HD13 ILE A 26 -3.963 -3.852 -3.214 1.00 14.33 H new ATOM 406 N ASP A 27 -5.602 -0.878 -6.581 1.00 40.42 N ATOM 407 CA ASP A 27 -5.841 0.239 -7.515 1.00 52.32 C ATOM 408 C ASP A 27 -4.536 1.001 -7.738 1.00 34.35 C ATOM 409 O ASP A 27 -4.037 1.076 -8.863 1.00 74.44 O ATOM 410 CB ASP A 27 -6.943 1.178 -6.952 1.00 65.34 C ATOM 411 CG ASP A 27 -7.202 2.440 -7.790 1.00 21.44 C ATOM 412 OD1 ASP A 27 -7.657 2.309 -8.946 1.00 15.32 O ATOM 413 OD2 ASP A 27 -6.978 3.570 -7.290 1.00 5.21 O ATOM 0 H ASP A 27 -5.738 -0.630 -5.601 1.00 40.42 H new ATOM 0 HA ASP A 27 -6.187 -0.151 -8.472 1.00 52.32 H new ATOM 0 HB2 ASP A 27 -7.873 0.616 -6.870 1.00 65.34 H new ATOM 0 HB3 ASP A 27 -6.663 1.480 -5.943 1.00 65.34 H new ATOM 418 N ARG A 28 -3.959 1.524 -6.640 1.00 5.24 N ATOM 419 CA ARG A 28 -2.675 2.267 -6.673 1.00 65.31 C ATOM 420 C ARG A 28 -1.899 2.019 -5.373 1.00 44.04 C ATOM 421 O ARG A 28 -2.488 1.712 -4.324 1.00 51.32 O ATOM 422 CB ARG A 28 -2.865 3.809 -6.848 1.00 61.02 C ATOM 423 CG ARG A 28 -3.698 4.263 -8.070 1.00 13.05 C ATOM 424 CD ARG A 28 -3.896 5.788 -8.125 1.00 51.24 C ATOM 425 NE ARG A 28 -4.384 6.321 -6.833 1.00 42.20 N ATOM 426 CZ ARG A 28 -5.496 7.046 -6.647 1.00 12.24 C ATOM 427 NH1 ARG A 28 -6.290 7.361 -7.670 1.00 55.33 N ATOM 428 NH2 ARG A 28 -5.797 7.464 -5.425 1.00 4.33 N ATOM 0 H ARG A 28 -4.364 1.447 -5.707 1.00 5.24 H new ATOM 0 HA ARG A 28 -2.125 1.897 -7.539 1.00 65.31 H new ATOM 0 HB2 ARG A 28 -3.338 4.200 -5.947 1.00 61.02 H new ATOM 0 HB3 ARG A 28 -1.879 4.270 -6.916 1.00 61.02 H new ATOM 0 HG2 ARG A 28 -3.204 3.932 -8.984 1.00 13.05 H new ATOM 0 HG3 ARG A 28 -4.673 3.776 -8.041 1.00 13.05 H new ATOM 0 HD2 ARG A 28 -2.953 6.269 -8.385 1.00 51.24 H new ATOM 0 HD3 ARG A 28 -4.607 6.035 -8.913 1.00 51.24 H new ATOM 0 HE ARG A 28 -3.821 6.117 -6.007 1.00 42.20 H new ATOM 0 HH11 ARG A 28 -6.055 7.050 -8.612 1.00 55.33 H new ATOM 0 HH12 ARG A 28 -7.132 7.913 -7.510 1.00 55.33 H new ATOM 0 HH21 ARG A 28 -5.186 7.233 -4.642 1.00 4.33 H new ATOM 0 HH22 ARG A 28 -6.640 8.017 -5.268 1.00 4.33 H new ATOM 442 N ILE A 29 -0.571 2.184 -5.462 1.00 1.34 N ATOM 443 CA ILE A 29 0.337 2.110 -4.313 1.00 2.15 C ATOM 444 C ILE A 29 0.947 3.507 -4.091 1.00 22.14 C ATOM 445 O ILE A 29 1.771 3.977 -4.893 1.00 13.21 O ATOM 446 CB ILE A 29 1.480 1.052 -4.555 1.00 64.44 C ATOM 447 CG1 ILE A 29 0.867 -0.328 -4.957 1.00 45.32 C ATOM 448 CG2 ILE A 29 2.391 0.914 -3.305 1.00 64.15 C ATOM 449 CD1 ILE A 29 1.878 -1.375 -5.403 1.00 1.23 C ATOM 0 H ILE A 29 -0.095 2.374 -6.344 1.00 1.34 H new ATOM 0 HA ILE A 29 -0.221 1.792 -3.432 1.00 2.15 H new ATOM 0 HB ILE A 29 2.102 1.405 -5.377 1.00 64.44 H new ATOM 0 HG12 ILE A 29 0.309 -0.722 -4.108 1.00 45.32 H new ATOM 0 HG13 ILE A 29 0.151 -0.170 -5.763 1.00 45.32 H new ATOM 0 HG21 ILE A 29 3.170 0.177 -3.502 1.00 64.15 H new ATOM 0 HG22 ILE A 29 2.850 1.877 -3.081 1.00 64.15 H new ATOM 0 HG23 ILE A 29 1.793 0.591 -2.453 1.00 64.15 H new ATOM 0 HD11 ILE A 29 1.357 -2.297 -5.661 1.00 1.23 H new ATOM 0 HD12 ILE A 29 2.421 -1.009 -6.275 1.00 1.23 H new ATOM 0 HD13 ILE A 29 2.581 -1.570 -4.593 1.00 1.23 H new ATOM 461 N GLN A 30 0.513 4.171 -3.020 1.00 22.24 N ATOM 462 CA GLN A 30 1.054 5.468 -2.593 1.00 71.11 C ATOM 463 C GLN A 30 2.055 5.240 -1.456 1.00 44.54 C ATOM 464 O GLN A 30 1.815 4.415 -0.575 1.00 73.55 O ATOM 465 CB GLN A 30 -0.094 6.416 -2.131 1.00 15.03 C ATOM 466 CG GLN A 30 0.364 7.803 -1.631 1.00 23.22 C ATOM 467 CD GLN A 30 -0.799 8.718 -1.233 1.00 3.15 C ATOM 468 OE1 GLN A 30 -1.323 9.454 -2.060 1.00 23.13 O ATOM 469 NE2 GLN A 30 -1.208 8.680 0.028 1.00 44.41 N ATOM 0 H GLN A 30 -0.232 3.823 -2.416 1.00 22.24 H new ATOM 0 HA GLN A 30 1.561 5.944 -3.433 1.00 71.11 H new ATOM 0 HB2 GLN A 30 -0.785 6.556 -2.962 1.00 15.03 H new ATOM 0 HB3 GLN A 30 -0.651 5.925 -1.333 1.00 15.03 H new ATOM 0 HG2 GLN A 30 1.024 7.673 -0.774 1.00 23.22 H new ATOM 0 HG3 GLN A 30 0.948 8.289 -2.413 1.00 23.22 H new ATOM 0 HE21 GLN A 30 -0.751 8.056 0.694 1.00 44.41 H new ATOM 0 HE22 GLN A 30 -1.979 9.274 0.332 1.00 44.41 H new ATOM 478 N VAL A 31 3.186 5.949 -1.499 1.00 52.21 N ATOM 479 CA VAL A 31 4.165 5.957 -0.403 1.00 1.40 C ATOM 480 C VAL A 31 4.521 7.411 -0.050 1.00 73.43 C ATOM 481 O VAL A 31 4.785 8.227 -0.939 1.00 11.25 O ATOM 482 CB VAL A 31 5.457 5.094 -0.719 1.00 23.53 C ATOM 483 CG1 VAL A 31 6.285 5.623 -1.922 1.00 10.51 C ATOM 484 CG2 VAL A 31 6.348 4.943 0.544 1.00 72.34 C ATOM 0 H VAL A 31 3.451 6.533 -2.292 1.00 52.21 H new ATOM 0 HA VAL A 31 3.705 5.479 0.462 1.00 1.40 H new ATOM 0 HB VAL A 31 5.093 4.111 -1.016 1.00 23.53 H new ATOM 0 HG11 VAL A 31 7.153 4.981 -2.077 1.00 10.51 H new ATOM 0 HG12 VAL A 31 5.666 5.619 -2.819 1.00 10.51 H new ATOM 0 HG13 VAL A 31 6.618 6.640 -1.715 1.00 10.51 H new ATOM 0 HG21 VAL A 31 7.227 4.347 0.300 1.00 72.34 H new ATOM 0 HG22 VAL A 31 6.662 5.929 0.888 1.00 72.34 H new ATOM 0 HG23 VAL A 31 5.781 4.447 1.332 1.00 72.34 H new ATOM 494 N THR A 32 4.440 7.745 1.242 1.00 70.31 N ATOM 495 CA THR A 32 4.833 9.049 1.772 1.00 51.14 C ATOM 496 C THR A 32 6.160 8.896 2.552 1.00 62.23 C ATOM 497 O THR A 32 6.194 8.175 3.550 1.00 33.10 O ATOM 498 CB THR A 32 3.709 9.632 2.699 1.00 51.24 C ATOM 499 OG1 THR A 32 3.377 8.687 3.730 1.00 52.03 O ATOM 500 CG2 THR A 32 2.431 9.988 1.906 1.00 33.32 C ATOM 0 H THR A 32 4.094 7.105 1.957 1.00 70.31 H new ATOM 0 HA THR A 32 4.976 9.747 0.947 1.00 51.14 H new ATOM 0 HB THR A 32 4.101 10.548 3.142 1.00 51.24 H new ATOM 0 HG1 THR A 32 3.392 9.135 4.602 1.00 52.03 H new ATOM 0 HG21 THR A 32 1.680 10.388 2.587 1.00 33.32 H new ATOM 0 HG22 THR A 32 2.669 10.735 1.149 1.00 33.32 H new ATOM 0 HG23 THR A 32 2.042 9.092 1.422 1.00 33.32 H new ATOM 508 N PRO A 33 7.286 9.533 2.083 1.00 13.14 N ATOM 509 CA PRO A 33 8.588 9.492 2.800 1.00 71.41 C ATOM 510 C PRO A 33 8.587 10.421 4.051 1.00 53.14 C ATOM 511 O PRO A 33 7.659 11.230 4.202 1.00 52.14 O ATOM 512 CB PRO A 33 9.586 9.966 1.709 1.00 60.15 C ATOM 513 CG PRO A 33 8.787 10.900 0.846 1.00 32.00 C ATOM 514 CD PRO A 33 7.373 10.340 0.828 1.00 4.24 C ATOM 0 HA PRO A 33 8.835 8.510 3.204 1.00 71.41 H new ATOM 0 HB2 PRO A 33 10.445 10.471 2.150 1.00 60.15 H new ATOM 0 HB3 PRO A 33 9.972 9.125 1.132 1.00 60.15 H new ATOM 0 HG2 PRO A 33 8.801 11.913 1.248 1.00 32.00 H new ATOM 0 HG3 PRO A 33 9.200 10.951 -0.161 1.00 32.00 H new ATOM 0 HD2 PRO A 33 6.629 11.136 0.813 1.00 4.24 H new ATOM 0 HD3 PRO A 33 7.199 9.725 -0.055 1.00 4.24 H new ATOM 522 N PRO A 34 9.597 10.291 4.989 1.00 50.32 N ATOM 523 CA PRO A 34 9.711 11.190 6.168 1.00 22.12 C ATOM 524 C PRO A 34 9.977 12.668 5.757 1.00 42.10 C ATOM 525 O PRO A 34 11.118 13.122 5.664 1.00 50.03 O ATOM 526 CB PRO A 34 10.875 10.567 6.998 1.00 53.51 C ATOM 527 CG PRO A 34 11.667 9.764 6.006 1.00 72.14 C ATOM 528 CD PRO A 34 10.656 9.241 5.006 1.00 15.24 C ATOM 0 HA PRO A 34 8.788 11.250 6.744 1.00 22.12 H new ATOM 0 HB2 PRO A 34 11.488 11.340 7.461 1.00 53.51 H new ATOM 0 HB3 PRO A 34 10.494 9.938 7.802 1.00 53.51 H new ATOM 0 HG2 PRO A 34 12.421 10.380 5.516 1.00 72.14 H new ATOM 0 HG3 PRO A 34 12.194 8.945 6.496 1.00 72.14 H new ATOM 0 HD2 PRO A 34 11.101 9.106 4.020 1.00 15.24 H new ATOM 0 HD3 PRO A 34 10.256 8.274 5.310 1.00 15.24 H new ATOM 536 N GLY A 35 8.883 13.366 5.450 1.00 25.33 N ATOM 537 CA GLY A 35 8.894 14.757 5.039 1.00 70.13 C ATOM 538 C GLY A 35 7.558 15.146 4.424 1.00 13.41 C ATOM 539 O GLY A 35 6.638 14.317 4.357 1.00 1.23 O ATOM 0 H GLY A 35 7.946 12.964 5.483 1.00 25.33 H new ATOM 0 HA2 GLY A 35 9.104 15.394 5.898 1.00 70.13 H new ATOM 0 HA3 GLY A 35 9.694 14.922 4.317 1.00 70.13 H new ATOM 543 N ASN A 36 7.447 16.417 3.991 1.00 33.13 N ATOM 544 CA ASN A 36 6.245 16.979 3.316 1.00 12.12 C ATOM 545 C ASN A 36 5.022 17.019 4.262 1.00 74.24 C ATOM 546 O ASN A 36 3.890 17.162 3.806 1.00 0.41 O ATOM 547 CB ASN A 36 5.893 16.219 1.990 1.00 74.34 C ATOM 548 CG ASN A 36 7.033 16.230 0.965 1.00 35.31 C ATOM 549 OD1 ASN A 36 7.159 17.153 0.168 1.00 35.04 O ATOM 550 ND2 ASN A 36 7.858 15.194 0.980 1.00 50.31 N ATOM 0 H ASN A 36 8.198 17.099 4.099 1.00 33.13 H new ATOM 0 HA ASN A 36 6.500 18.004 3.047 1.00 12.12 H new ATOM 0 HB2 ASN A 36 5.637 15.186 2.228 1.00 74.34 H new ATOM 0 HB3 ASN A 36 5.008 16.672 1.544 1.00 74.34 H new ATOM 0 HD21 ASN A 36 8.629 15.146 0.314 1.00 50.31 H new ATOM 0 HD22 ASN A 36 7.723 14.444 1.658 1.00 50.31 H new ATOM 557 N GLY A 37 5.263 16.942 5.581 1.00 3.50 N ATOM 558 CA GLY A 37 4.185 16.882 6.588 1.00 1.21 C ATOM 559 C GLY A 37 3.867 15.470 7.055 1.00 11.43 C ATOM 560 O GLY A 37 2.862 15.251 7.734 1.00 34.41 O ATOM 0 H GLY A 37 6.202 16.920 5.979 1.00 3.50 H new ATOM 0 HA2 GLY A 37 4.470 17.485 7.450 1.00 1.21 H new ATOM 0 HA3 GLY A 37 3.283 17.329 6.170 1.00 1.21 H new ATOM 564 N CYS A 38 4.717 14.504 6.688 1.00 0.33 N ATOM 565 CA CYS A 38 4.620 13.122 7.170 1.00 11.21 C ATOM 566 C CYS A 38 5.923 12.786 7.924 1.00 64.54 C ATOM 567 O CYS A 38 6.990 12.808 7.324 1.00 25.21 O ATOM 568 CB CYS A 38 4.387 12.143 5.996 1.00 33.24 C ATOM 569 SG CYS A 38 3.590 10.586 6.514 1.00 64.52 S ATOM 0 H CYS A 38 5.494 14.660 6.046 1.00 0.33 H new ATOM 0 HA CYS A 38 3.768 13.020 7.842 1.00 11.21 H new ATOM 0 HB2 CYS A 38 3.767 12.629 5.243 1.00 33.24 H new ATOM 0 HB3 CYS A 38 5.343 11.916 5.524 1.00 33.24 H new ATOM 0 HG CYS A 38 4.493 9.661 6.652 1.00 64.52 H new ATOM 574 N PRO A 39 5.870 12.479 9.257 1.00 33.54 N ATOM 575 CA PRO A 39 7.092 12.292 10.085 1.00 5.15 C ATOM 576 C PRO A 39 7.740 10.895 9.927 1.00 35.44 C ATOM 577 O PRO A 39 8.700 10.573 10.639 1.00 11.44 O ATOM 578 CB PRO A 39 6.546 12.499 11.515 1.00 61.32 C ATOM 579 CG PRO A 39 5.144 11.951 11.458 1.00 43.32 C ATOM 580 CD PRO A 39 4.629 12.280 10.062 1.00 31.15 C ATOM 0 HA PRO A 39 7.894 12.974 9.802 1.00 5.15 H new ATOM 0 HB2 PRO A 39 7.150 11.971 12.252 1.00 61.32 H new ATOM 0 HB3 PRO A 39 6.551 13.553 11.795 1.00 61.32 H new ATOM 0 HG2 PRO A 39 5.137 10.875 11.635 1.00 43.32 H new ATOM 0 HG3 PRO A 39 4.515 12.404 12.224 1.00 43.32 H new ATOM 0 HD2 PRO A 39 4.018 11.471 9.661 1.00 31.15 H new ATOM 0 HD3 PRO A 39 4.008 13.176 10.066 1.00 31.15 H new ATOM 588 N LYS A 40 7.218 10.077 8.998 1.00 55.41 N ATOM 589 CA LYS A 40 7.665 8.686 8.805 1.00 41.14 C ATOM 590 C LYS A 40 7.428 8.233 7.354 1.00 73.41 C ATOM 591 O LYS A 40 6.799 8.948 6.565 1.00 61.42 O ATOM 592 CB LYS A 40 6.899 7.748 9.777 1.00 63.31 C ATOM 593 CG LYS A 40 5.369 7.702 9.545 1.00 3.22 C ATOM 594 CD LYS A 40 4.668 6.657 10.444 1.00 2.33 C ATOM 595 CE LYS A 40 3.149 6.602 10.220 1.00 61.43 C ATOM 596 NZ LYS A 40 2.498 5.599 11.101 1.00 22.35 N ATOM 0 H LYS A 40 6.475 10.360 8.360 1.00 55.41 H new ATOM 0 HA LYS A 40 8.733 8.635 9.014 1.00 41.14 H new ATOM 0 HB2 LYS A 40 7.300 6.739 9.681 1.00 63.31 H new ATOM 0 HB3 LYS A 40 7.090 8.071 10.801 1.00 63.31 H new ATOM 0 HG2 LYS A 40 4.945 8.687 9.739 1.00 3.22 H new ATOM 0 HG3 LYS A 40 5.170 7.470 8.499 1.00 3.22 H new ATOM 0 HD2 LYS A 40 5.095 5.673 10.250 1.00 2.33 H new ATOM 0 HD3 LYS A 40 4.868 6.891 11.490 1.00 2.33 H new ATOM 0 HE2 LYS A 40 2.718 7.585 10.408 1.00 61.43 H new ATOM 0 HE3 LYS A 40 2.944 6.358 9.178 1.00 61.43 H new ATOM 0 HZ1 LYS A 40 1.474 5.591 10.921 1.00 22.35 H new ATOM 0 HZ2 LYS A 40 2.891 4.657 10.904 1.00 22.35 H new ATOM 0 HZ3 LYS A 40 2.672 5.846 12.096 1.00 22.35 H new ATOM 610 N THR A 41 7.926 7.030 7.031 1.00 34.53 N ATOM 611 CA THR A 41 7.611 6.343 5.770 1.00 24.25 C ATOM 612 C THR A 41 6.315 5.532 5.964 1.00 2.14 C ATOM 613 O THR A 41 6.262 4.676 6.847 1.00 13.02 O ATOM 614 CB THR A 41 8.768 5.379 5.349 1.00 53.22 C ATOM 615 OG1 THR A 41 10.019 6.075 5.406 1.00 65.50 O ATOM 616 CG2 THR A 41 8.571 4.809 3.929 1.00 51.24 C ATOM 0 H THR A 41 8.558 6.506 7.637 1.00 34.53 H new ATOM 0 HA THR A 41 7.486 7.087 4.983 1.00 24.25 H new ATOM 0 HB THR A 41 8.762 4.542 6.047 1.00 53.22 H new ATOM 0 HG1 THR A 41 10.279 6.355 4.504 1.00 65.50 H new ATOM 0 HG21 THR A 41 9.401 4.146 3.685 1.00 51.24 H new ATOM 0 HG22 THR A 41 7.636 4.250 3.888 1.00 51.24 H new ATOM 0 HG23 THR A 41 8.537 5.627 3.210 1.00 51.24 H new ATOM 624 N GLU A 42 5.281 5.810 5.159 1.00 64.45 N ATOM 625 CA GLU A 42 3.994 5.089 5.223 1.00 11.54 C ATOM 626 C GLU A 42 3.561 4.664 3.814 1.00 62.13 C ATOM 627 O GLU A 42 3.642 5.456 2.878 1.00 40.12 O ATOM 628 CB GLU A 42 2.909 5.983 5.891 1.00 42.24 C ATOM 629 CG GLU A 42 1.541 5.287 6.107 1.00 35.54 C ATOM 630 CD GLU A 42 1.648 4.013 6.973 1.00 43.23 C ATOM 631 OE1 GLU A 42 1.735 2.893 6.407 1.00 13.13 O ATOM 632 OE2 GLU A 42 1.661 4.128 8.219 1.00 42.53 O ATOM 0 H GLU A 42 5.308 6.538 4.445 1.00 64.45 H new ATOM 0 HA GLU A 42 4.117 4.193 5.831 1.00 11.54 H new ATOM 0 HB2 GLU A 42 3.283 6.326 6.856 1.00 42.24 H new ATOM 0 HB3 GLU A 42 2.757 6.869 5.275 1.00 42.24 H new ATOM 0 HG2 GLU A 42 0.853 5.987 6.582 1.00 35.54 H new ATOM 0 HG3 GLU A 42 1.113 5.028 5.138 1.00 35.54 H new ATOM 639 N VAL A 43 3.114 3.400 3.671 1.00 4.33 N ATOM 640 CA VAL A 43 2.612 2.869 2.392 1.00 1.20 C ATOM 641 C VAL A 43 1.077 2.837 2.438 1.00 3.31 C ATOM 642 O VAL A 43 0.471 1.951 3.057 1.00 23.04 O ATOM 643 CB VAL A 43 3.167 1.426 2.082 1.00 70.02 C ATOM 644 CG1 VAL A 43 2.692 0.931 0.686 1.00 23.24 C ATOM 645 CG2 VAL A 43 4.711 1.390 2.187 1.00 23.34 C ATOM 0 H VAL A 43 3.092 2.724 4.435 1.00 4.33 H new ATOM 0 HA VAL A 43 2.961 3.524 1.594 1.00 1.20 H new ATOM 0 HB VAL A 43 2.764 0.746 2.832 1.00 70.02 H new ATOM 0 HG11 VAL A 43 3.090 -0.066 0.499 1.00 23.24 H new ATOM 0 HG12 VAL A 43 1.603 0.898 0.663 1.00 23.24 H new ATOM 0 HG13 VAL A 43 3.050 1.615 -0.084 1.00 23.24 H new ATOM 0 HG21 VAL A 43 5.067 0.383 1.968 1.00 23.34 H new ATOM 0 HG22 VAL A 43 5.141 2.090 1.471 1.00 23.34 H new ATOM 0 HG23 VAL A 43 5.014 1.671 3.196 1.00 23.34 H new ATOM 655 N VAL A 44 0.465 3.828 1.782 1.00 11.03 N ATOM 656 CA VAL A 44 -0.988 3.954 1.665 1.00 74.53 C ATOM 657 C VAL A 44 -1.454 3.275 0.362 1.00 2.02 C ATOM 658 O VAL A 44 -1.210 3.790 -0.726 1.00 63.15 O ATOM 659 CB VAL A 44 -1.399 5.480 1.657 1.00 51.33 C ATOM 660 CG1 VAL A 44 -2.935 5.663 1.539 1.00 11.04 C ATOM 661 CG2 VAL A 44 -0.843 6.215 2.906 1.00 73.30 C ATOM 0 H VAL A 44 0.974 4.576 1.311 1.00 11.03 H new ATOM 0 HA VAL A 44 -1.464 3.469 2.517 1.00 74.53 H new ATOM 0 HB VAL A 44 -0.950 5.931 0.772 1.00 51.33 H new ATOM 0 HG11 VAL A 44 -3.176 6.726 1.537 1.00 11.04 H new ATOM 0 HG12 VAL A 44 -3.285 5.210 0.612 1.00 11.04 H new ATOM 0 HG13 VAL A 44 -3.425 5.182 2.385 1.00 11.04 H new ATOM 0 HG21 VAL A 44 -1.141 7.263 2.874 1.00 73.30 H new ATOM 0 HG22 VAL A 44 -1.242 5.752 3.808 1.00 73.30 H new ATOM 0 HG23 VAL A 44 0.245 6.147 2.914 1.00 73.30 H new ATOM 671 N ILE A 45 -2.132 2.131 0.477 1.00 25.14 N ATOM 672 CA ILE A 45 -2.681 1.418 -0.685 1.00 64.10 C ATOM 673 C ILE A 45 -4.153 1.819 -0.875 1.00 34.41 C ATOM 674 O ILE A 45 -4.936 1.818 0.083 1.00 54.14 O ATOM 675 CB ILE A 45 -2.571 -0.145 -0.542 1.00 22.14 C ATOM 676 CG1 ILE A 45 -1.082 -0.582 -0.393 1.00 4.33 C ATOM 677 CG2 ILE A 45 -3.264 -0.874 -1.735 1.00 75.13 C ATOM 678 CD1 ILE A 45 -0.886 -2.085 -0.267 1.00 75.12 C ATOM 0 H ILE A 45 -2.317 1.673 1.370 1.00 25.14 H new ATOM 0 HA ILE A 45 -2.090 1.702 -1.556 1.00 64.10 H new ATOM 0 HB ILE A 45 -3.098 -0.439 0.366 1.00 22.14 H new ATOM 0 HG12 ILE A 45 -0.521 -0.224 -1.257 1.00 4.33 H new ATOM 0 HG13 ILE A 45 -0.658 -0.096 0.486 1.00 4.33 H new ATOM 0 HG21 ILE A 45 -3.170 -1.952 -1.606 1.00 75.13 H new ATOM 0 HG22 ILE A 45 -4.319 -0.602 -1.764 1.00 75.13 H new ATOM 0 HG23 ILE A 45 -2.787 -0.577 -2.669 1.00 75.13 H new ATOM 0 HD11 ILE A 45 0.177 -2.306 -0.167 1.00 75.12 H new ATOM 0 HD12 ILE A 45 -1.416 -2.449 0.613 1.00 75.12 H new ATOM 0 HD13 ILE A 45 -1.278 -2.579 -1.156 1.00 75.12 H new ATOM 690 N TRP A 46 -4.498 2.186 -2.116 1.00 72.12 N ATOM 691 CA TRP A 46 -5.883 2.421 -2.545 1.00 3.15 C ATOM 692 C TRP A 46 -6.352 1.140 -3.232 1.00 14.24 C ATOM 693 O TRP A 46 -5.647 0.644 -4.123 1.00 74.34 O ATOM 694 CB TRP A 46 -5.931 3.607 -3.551 1.00 12.21 C ATOM 695 CG TRP A 46 -5.370 4.896 -2.997 1.00 43.45 C ATOM 696 CD1 TRP A 46 -4.046 5.234 -2.886 1.00 41.43 C ATOM 697 CD2 TRP A 46 -6.111 6.018 -2.499 1.00 51.33 C ATOM 698 NE1 TRP A 46 -3.924 6.479 -2.334 1.00 35.43 N ATOM 699 CE2 TRP A 46 -5.175 6.983 -2.089 1.00 12.50 C ATOM 700 CE3 TRP A 46 -7.476 6.294 -2.357 1.00 3.53 C ATOM 701 CZ2 TRP A 46 -5.554 8.205 -1.547 1.00 42.14 C ATOM 702 CZ3 TRP A 46 -7.854 7.511 -1.819 1.00 11.14 C ATOM 703 CH2 TRP A 46 -6.898 8.452 -1.417 1.00 74.40 C ATOM 0 H TRP A 46 -3.815 2.330 -2.860 1.00 72.12 H new ATOM 0 HA TRP A 46 -6.521 2.670 -1.697 1.00 3.15 H new ATOM 0 HB2 TRP A 46 -5.374 3.334 -4.447 1.00 12.21 H new ATOM 0 HB3 TRP A 46 -6.964 3.772 -3.856 1.00 12.21 H new ATOM 0 HD1 TRP A 46 -3.220 4.608 -3.190 1.00 41.43 H new ATOM 0 HE1 TRP A 46 -3.044 6.956 -2.136 1.00 35.43 H new ATOM 0 HE3 TRP A 46 -8.219 5.571 -2.661 1.00 3.53 H new ATOM 0 HZ2 TRP A 46 -4.818 8.933 -1.239 1.00 42.14 H new ATOM 0 HZ3 TRP A 46 -8.904 7.739 -1.707 1.00 11.14 H new ATOM 0 HH2 TRP A 46 -7.225 9.391 -0.996 1.00 74.40 H new ATOM 714 N THR A 47 -7.484 0.564 -2.790 1.00 64.42 N ATOM 715 CA THR A 47 -8.067 -0.631 -3.441 1.00 35.14 C ATOM 716 C THR A 47 -9.042 -0.216 -4.557 1.00 30.50 C ATOM 717 O THR A 47 -9.370 0.966 -4.694 1.00 32.11 O ATOM 718 CB THR A 47 -8.785 -1.546 -2.398 1.00 24.12 C ATOM 719 OG1 THR A 47 -9.831 -0.808 -1.752 1.00 4.24 O ATOM 720 CG2 THR A 47 -7.801 -2.072 -1.331 1.00 12.04 C ATOM 0 H THR A 47 -8.015 0.903 -1.987 1.00 64.42 H new ATOM 0 HA THR A 47 -7.253 -1.203 -3.886 1.00 35.14 H new ATOM 0 HB THR A 47 -9.199 -2.401 -2.932 1.00 24.12 H new ATOM 0 HG1 THR A 47 -9.439 -0.178 -1.112 1.00 4.24 H new ATOM 0 HG21 THR A 47 -8.336 -2.705 -0.623 1.00 12.04 H new ATOM 0 HG22 THR A 47 -7.016 -2.653 -1.815 1.00 12.04 H new ATOM 0 HG23 THR A 47 -7.355 -1.230 -0.801 1.00 12.04 H new ATOM 728 N LYS A 48 -9.474 -1.197 -5.374 1.00 32.34 N ATOM 729 CA LYS A 48 -10.432 -0.987 -6.489 1.00 25.50 C ATOM 730 C LYS A 48 -11.846 -0.672 -5.967 1.00 32.55 C ATOM 731 O LYS A 48 -12.639 -0.008 -6.642 1.00 53.01 O ATOM 732 CB LYS A 48 -10.463 -2.239 -7.407 1.00 71.34 C ATOM 733 CG LYS A 48 -9.146 -2.527 -8.162 1.00 50.44 C ATOM 734 CD LYS A 48 -8.740 -1.395 -9.131 1.00 24.31 C ATOM 735 CE LYS A 48 -9.738 -1.180 -10.283 1.00 43.22 C ATOM 736 NZ LYS A 48 -9.912 -2.405 -11.104 1.00 22.41 N ATOM 0 H LYS A 48 -9.169 -2.166 -5.282 1.00 32.34 H new ATOM 0 HA LYS A 48 -10.093 -0.127 -7.066 1.00 25.50 H new ATOM 0 HB2 LYS A 48 -10.715 -3.109 -6.801 1.00 71.34 H new ATOM 0 HB3 LYS A 48 -11.263 -2.116 -8.137 1.00 71.34 H new ATOM 0 HG2 LYS A 48 -8.346 -2.681 -7.438 1.00 50.44 H new ATOM 0 HG3 LYS A 48 -9.252 -3.456 -8.723 1.00 50.44 H new ATOM 0 HD2 LYS A 48 -8.641 -0.466 -8.570 1.00 24.31 H new ATOM 0 HD3 LYS A 48 -7.759 -1.621 -9.549 1.00 24.31 H new ATOM 0 HE2 LYS A 48 -10.702 -0.877 -9.875 1.00 43.22 H new ATOM 0 HE3 LYS A 48 -9.389 -0.365 -10.917 1.00 43.22 H new ATOM 0 HZ1 LYS A 48 -10.497 -2.186 -11.935 1.00 22.41 H new ATOM 0 HZ2 LYS A 48 -8.981 -2.748 -11.417 1.00 22.41 H new ATOM 0 HZ3 LYS A 48 -10.379 -3.140 -10.536 1.00 22.41 H new ATOM 750 N MET A 49 -12.131 -1.150 -4.745 1.00 3.41 N ATOM 751 CA MET A 49 -13.365 -0.823 -3.999 1.00 42.34 C ATOM 752 C MET A 49 -13.236 0.564 -3.314 1.00 65.44 C ATOM 753 O MET A 49 -14.139 0.998 -2.591 1.00 70.32 O ATOM 754 CB MET A 49 -13.639 -1.945 -2.962 1.00 61.42 C ATOM 755 CG MET A 49 -13.851 -3.336 -3.594 1.00 25.20 C ATOM 756 SD MET A 49 -13.996 -4.664 -2.374 1.00 20.41 S ATOM 757 CE MET A 49 -12.358 -4.658 -1.647 1.00 31.23 C ATOM 0 H MET A 49 -11.508 -1.780 -4.239 1.00 3.41 H new ATOM 0 HA MET A 49 -14.208 -0.766 -4.687 1.00 42.34 H new ATOM 0 HB2 MET A 49 -12.802 -1.996 -2.266 1.00 61.42 H new ATOM 0 HB3 MET A 49 -14.522 -1.682 -2.380 1.00 61.42 H new ATOM 0 HG2 MET A 49 -14.752 -3.315 -4.206 1.00 25.20 H new ATOM 0 HG3 MET A 49 -13.017 -3.555 -4.261 1.00 25.20 H new ATOM 0 HE1 MET A 49 -12.182 -5.606 -1.140 1.00 31.23 H new ATOM 0 HE2 MET A 49 -11.613 -4.522 -2.431 1.00 31.23 H new ATOM 0 HE3 MET A 49 -12.282 -3.842 -0.928 1.00 31.23 H new ATOM 767 N LYS A 50 -12.067 1.222 -3.545 1.00 14.42 N ATOM 768 CA LYS A 50 -11.732 2.585 -3.093 1.00 15.43 C ATOM 769 C LYS A 50 -11.628 2.679 -1.564 1.00 32.14 C ATOM 770 O LYS A 50 -11.726 3.771 -0.975 1.00 21.23 O ATOM 771 CB LYS A 50 -12.695 3.647 -3.696 1.00 5.22 C ATOM 772 CG LYS A 50 -12.851 3.580 -5.240 1.00 24.32 C ATOM 773 CD LYS A 50 -11.508 3.590 -6.019 1.00 43.10 C ATOM 774 CE LYS A 50 -10.695 4.882 -5.835 1.00 65.31 C ATOM 775 NZ LYS A 50 -9.459 4.879 -6.653 1.00 43.50 N ATOM 0 H LYS A 50 -11.307 0.793 -4.073 1.00 14.42 H new ATOM 0 HA LYS A 50 -10.738 2.815 -3.478 1.00 15.43 H new ATOM 0 HB2 LYS A 50 -13.678 3.527 -3.240 1.00 5.22 H new ATOM 0 HB3 LYS A 50 -12.336 4.639 -3.424 1.00 5.22 H new ATOM 0 HG2 LYS A 50 -13.401 2.675 -5.499 1.00 24.32 H new ATOM 0 HG3 LYS A 50 -13.455 4.425 -5.569 1.00 24.32 H new ATOM 0 HD2 LYS A 50 -10.904 2.742 -5.695 1.00 43.10 H new ATOM 0 HD3 LYS A 50 -11.713 3.448 -7.080 1.00 43.10 H new ATOM 0 HE2 LYS A 50 -11.309 5.740 -6.109 1.00 65.31 H new ATOM 0 HE3 LYS A 50 -10.434 5.000 -4.783 1.00 65.31 H new ATOM 0 HZ1 LYS A 50 -8.914 5.744 -6.462 1.00 43.50 H new ATOM 0 HZ2 LYS A 50 -8.884 4.047 -6.410 1.00 43.50 H new ATOM 0 HZ3 LYS A 50 -9.710 4.844 -7.662 1.00 43.50 H new ATOM 789 N LYS A 51 -11.373 1.520 -0.945 1.00 74.34 N ATOM 790 CA LYS A 51 -11.097 1.411 0.486 1.00 34.43 C ATOM 791 C LYS A 51 -9.618 1.807 0.683 1.00 23.40 C ATOM 792 O LYS A 51 -8.718 1.233 0.036 1.00 43.44 O ATOM 793 CB LYS A 51 -11.389 -0.049 0.975 1.00 62.15 C ATOM 794 CG LYS A 51 -11.696 -0.222 2.490 1.00 43.20 C ATOM 795 CD LYS A 51 -10.488 0.016 3.425 1.00 70.15 C ATOM 796 CE LYS A 51 -10.834 -0.165 4.915 1.00 51.41 C ATOM 797 NZ LYS A 51 -11.228 -1.563 5.221 1.00 42.44 N ATOM 0 H LYS A 51 -11.353 0.624 -1.432 1.00 74.34 H new ATOM 0 HA LYS A 51 -11.735 2.068 1.077 1.00 34.43 H new ATOM 0 HB2 LYS A 51 -12.236 -0.436 0.408 1.00 62.15 H new ATOM 0 HB3 LYS A 51 -10.529 -0.671 0.727 1.00 62.15 H new ATOM 0 HG2 LYS A 51 -12.493 0.468 2.766 1.00 43.20 H new ATOM 0 HG3 LYS A 51 -12.075 -1.230 2.657 1.00 43.20 H new ATOM 0 HD2 LYS A 51 -9.687 -0.674 3.157 1.00 70.15 H new ATOM 0 HD3 LYS A 51 -10.106 1.025 3.266 1.00 70.15 H new ATOM 0 HE2 LYS A 51 -9.974 0.113 5.525 1.00 51.41 H new ATOM 0 HE3 LYS A 51 -11.647 0.509 5.184 1.00 51.41 H new ATOM 0 HZ1 LYS A 51 -11.339 -1.675 6.249 1.00 42.44 H new ATOM 0 HZ2 LYS A 51 -12.129 -1.781 4.750 1.00 42.44 H new ATOM 0 HZ3 LYS A 51 -10.493 -2.214 4.879 1.00 42.44 H new ATOM 811 N VAL A 52 -9.396 2.808 1.542 1.00 64.43 N ATOM 812 CA VAL A 52 -8.055 3.308 1.875 1.00 71.25 C ATOM 813 C VAL A 52 -7.478 2.458 3.017 1.00 23.42 C ATOM 814 O VAL A 52 -8.125 2.313 4.057 1.00 41.11 O ATOM 815 CB VAL A 52 -8.100 4.828 2.310 1.00 21.55 C ATOM 816 CG1 VAL A 52 -6.686 5.362 2.662 1.00 70.14 C ATOM 817 CG2 VAL A 52 -8.753 5.709 1.216 1.00 72.12 C ATOM 0 H VAL A 52 -10.146 3.298 2.030 1.00 64.43 H new ATOM 0 HA VAL A 52 -7.423 3.233 0.990 1.00 71.25 H new ATOM 0 HB VAL A 52 -8.716 4.885 3.207 1.00 21.55 H new ATOM 0 HG11 VAL A 52 -6.755 6.409 2.956 1.00 70.14 H new ATOM 0 HG12 VAL A 52 -6.272 4.780 3.486 1.00 70.14 H new ATOM 0 HG13 VAL A 52 -6.036 5.272 1.792 1.00 70.14 H new ATOM 0 HG21 VAL A 52 -8.768 6.748 1.546 1.00 72.12 H new ATOM 0 HG22 VAL A 52 -8.177 5.630 0.294 1.00 72.12 H new ATOM 0 HG23 VAL A 52 -9.773 5.370 1.037 1.00 72.12 H new ATOM 827 N ILE A 53 -6.291 1.882 2.800 1.00 1.02 N ATOM 828 CA ILE A 53 -5.553 1.096 3.812 1.00 2.24 C ATOM 829 C ILE A 53 -4.097 1.553 3.841 1.00 22.31 C ATOM 830 O ILE A 53 -3.613 2.169 2.892 1.00 62.54 O ATOM 831 CB ILE A 53 -5.598 -0.466 3.547 1.00 64.50 C ATOM 832 CG1 ILE A 53 -5.051 -0.825 2.129 1.00 40.32 C ATOM 833 CG2 ILE A 53 -7.017 -1.027 3.763 1.00 24.22 C ATOM 834 CD1 ILE A 53 -4.953 -2.314 1.824 1.00 33.42 C ATOM 0 H ILE A 53 -5.804 1.946 1.906 1.00 1.02 H new ATOM 0 HA ILE A 53 -6.043 1.274 4.769 1.00 2.24 H new ATOM 0 HB ILE A 53 -4.941 -0.941 4.275 1.00 64.50 H new ATOM 0 HG12 ILE A 53 -5.694 -0.360 1.382 1.00 40.32 H new ATOM 0 HG13 ILE A 53 -4.061 -0.383 2.017 1.00 40.32 H new ATOM 0 HG21 ILE A 53 -7.017 -2.100 3.574 1.00 24.22 H new ATOM 0 HG22 ILE A 53 -7.330 -0.840 4.790 1.00 24.22 H new ATOM 0 HG23 ILE A 53 -7.710 -0.538 3.078 1.00 24.22 H new ATOM 0 HD11 ILE A 53 -4.563 -2.454 0.816 1.00 33.42 H new ATOM 0 HD12 ILE A 53 -4.284 -2.789 2.542 1.00 33.42 H new ATOM 0 HD13 ILE A 53 -5.942 -2.766 1.896 1.00 33.42 H new ATOM 846 N CYS A 54 -3.426 1.287 4.959 1.00 22.22 N ATOM 847 CA CYS A 54 -1.969 1.414 5.068 1.00 21.43 C ATOM 848 C CYS A 54 -1.398 0.042 5.443 1.00 32.13 C ATOM 849 O CYS A 54 -2.080 -0.763 6.095 1.00 51.44 O ATOM 850 CB CYS A 54 -1.597 2.456 6.126 1.00 35.43 C ATOM 851 SG CYS A 54 -2.376 4.079 5.898 1.00 73.45 S ATOM 0 H CYS A 54 -3.876 0.976 5.820 1.00 22.22 H new ATOM 0 HA CYS A 54 -1.552 1.746 4.117 1.00 21.43 H new ATOM 0 HB2 CYS A 54 -1.872 2.071 7.108 1.00 35.43 H new ATOM 0 HB3 CYS A 54 -0.515 2.584 6.125 1.00 35.43 H new ATOM 856 N VAL A 55 -0.164 -0.239 5.010 1.00 21.02 N ATOM 857 CA VAL A 55 0.525 -1.517 5.288 1.00 41.15 C ATOM 858 C VAL A 55 2.007 -1.253 5.600 1.00 60.23 C ATOM 859 O VAL A 55 2.539 -0.179 5.281 1.00 62.34 O ATOM 860 CB VAL A 55 0.406 -2.539 4.088 1.00 44.50 C ATOM 861 CG1 VAL A 55 -1.066 -2.950 3.831 1.00 42.30 C ATOM 862 CG2 VAL A 55 1.059 -1.980 2.803 1.00 2.05 C ATOM 0 H VAL A 55 0.392 0.411 4.455 1.00 21.02 H new ATOM 0 HA VAL A 55 0.035 -1.969 6.151 1.00 41.15 H new ATOM 0 HB VAL A 55 0.953 -3.437 4.376 1.00 44.50 H new ATOM 0 HG11 VAL A 55 -1.108 -3.653 2.999 1.00 42.30 H new ATOM 0 HG12 VAL A 55 -1.474 -3.422 4.725 1.00 42.30 H new ATOM 0 HG13 VAL A 55 -1.654 -2.065 3.588 1.00 42.30 H new ATOM 0 HG21 VAL A 55 0.959 -2.708 1.998 1.00 2.05 H new ATOM 0 HG22 VAL A 55 0.563 -1.052 2.517 1.00 2.05 H new ATOM 0 HG23 VAL A 55 2.116 -1.785 2.987 1.00 2.05 H new ATOM 872 N ASN A 56 2.670 -2.250 6.206 1.00 31.22 N ATOM 873 CA ASN A 56 4.097 -2.164 6.567 1.00 63.00 C ATOM 874 C ASN A 56 4.976 -2.324 5.303 1.00 35.13 C ATOM 875 O ASN A 56 4.767 -3.274 4.538 1.00 13.14 O ATOM 876 CB ASN A 56 4.446 -3.238 7.639 1.00 34.52 C ATOM 877 CG ASN A 56 3.727 -3.017 8.979 1.00 42.53 C ATOM 878 OD1 ASN A 56 3.387 -1.887 9.340 1.00 11.40 O ATOM 879 ND2 ASN A 56 3.520 -4.085 9.730 1.00 64.25 N ATOM 0 H ASN A 56 2.235 -3.137 6.460 1.00 31.22 H new ATOM 0 HA ASN A 56 4.300 -1.183 6.997 1.00 63.00 H new ATOM 0 HB2 ASN A 56 4.186 -4.224 7.253 1.00 34.52 H new ATOM 0 HB3 ASN A 56 5.523 -3.236 7.808 1.00 34.52 H new ATOM 0 HD21 ASN A 56 3.066 -3.989 10.639 1.00 64.25 H new ATOM 0 HD22 ASN A 56 3.814 -5.005 9.401 1.00 64.25 H new ATOM 886 N PRO A 57 5.950 -1.378 5.040 1.00 32.24 N ATOM 887 CA PRO A 57 6.857 -1.434 3.853 1.00 75.55 C ATOM 888 C PRO A 57 7.670 -2.751 3.753 1.00 22.30 C ATOM 889 O PRO A 57 7.995 -3.212 2.653 1.00 34.25 O ATOM 890 CB PRO A 57 7.790 -0.193 4.033 1.00 3.22 C ATOM 891 CG PRO A 57 7.619 0.226 5.466 1.00 64.30 C ATOM 892 CD PRO A 57 6.198 -0.146 5.834 1.00 31.34 C ATOM 0 HA PRO A 57 6.290 -1.414 2.922 1.00 75.55 H new ATOM 0 HB2 PRO A 57 8.828 -0.447 3.818 1.00 3.22 H new ATOM 0 HB3 PRO A 57 7.511 0.611 3.352 1.00 3.22 H new ATOM 0 HG2 PRO A 57 8.336 -0.282 6.111 1.00 64.30 H new ATOM 0 HG3 PRO A 57 7.787 1.297 5.584 1.00 64.30 H new ATOM 0 HD2 PRO A 57 6.094 -0.329 6.903 1.00 31.34 H new ATOM 0 HD3 PRO A 57 5.495 0.647 5.577 1.00 31.34 H new ATOM 900 N ARG A 58 7.969 -3.350 4.919 1.00 24.22 N ATOM 901 CA ARG A 58 8.766 -4.595 5.016 1.00 41.14 C ATOM 902 C ARG A 58 7.891 -5.873 4.942 1.00 53.31 C ATOM 903 O ARG A 58 8.359 -6.972 5.293 1.00 72.02 O ATOM 904 CB ARG A 58 9.618 -4.565 6.313 1.00 24.34 C ATOM 905 CG ARG A 58 10.692 -3.456 6.328 1.00 12.44 C ATOM 906 CD ARG A 58 11.531 -3.451 7.615 1.00 72.22 C ATOM 907 NE ARG A 58 10.748 -3.084 8.810 1.00 5.12 N ATOM 908 CZ ARG A 58 10.858 -1.922 9.474 1.00 31.15 C ATOM 909 NH1 ARG A 58 11.721 -0.990 9.080 1.00 34.43 N ATOM 910 NH2 ARG A 58 10.089 -1.693 10.524 1.00 33.20 N ATOM 0 H ARG A 58 7.667 -2.988 5.823 1.00 24.22 H new ATOM 0 HA ARG A 58 9.428 -4.638 4.151 1.00 41.14 H new ATOM 0 HB2 ARG A 58 8.956 -4.428 7.168 1.00 24.34 H new ATOM 0 HB3 ARG A 58 10.106 -5.532 6.439 1.00 24.34 H new ATOM 0 HG2 ARG A 58 11.352 -3.586 5.471 1.00 12.44 H new ATOM 0 HG3 ARG A 58 10.207 -2.487 6.213 1.00 12.44 H new ATOM 0 HD2 ARG A 58 11.967 -4.439 7.762 1.00 72.22 H new ATOM 0 HD3 ARG A 58 12.359 -2.751 7.500 1.00 72.22 H new ATOM 0 HE ARG A 58 10.072 -3.764 9.158 1.00 5.12 H new ATOM 0 HH11 ARG A 58 12.310 -1.153 8.264 1.00 34.43 H new ATOM 0 HH12 ARG A 58 11.794 -0.112 9.594 1.00 34.43 H new ATOM 0 HH21 ARG A 58 9.416 -2.397 10.827 1.00 33.20 H new ATOM 0 HH22 ARG A 58 10.169 -0.812 11.032 1.00 33.20 H new ATOM 924 N ALA A 59 6.639 -5.732 4.459 1.00 11.34 N ATOM 925 CA ALA A 59 5.760 -6.882 4.163 1.00 32.54 C ATOM 926 C ALA A 59 6.271 -7.575 2.881 1.00 22.13 C ATOM 927 O ALA A 59 6.461 -6.924 1.846 1.00 61.43 O ATOM 928 CB ALA A 59 4.290 -6.441 4.031 1.00 63.43 C ATOM 0 H ALA A 59 6.212 -4.826 4.265 1.00 11.34 H new ATOM 0 HA ALA A 59 5.793 -7.593 4.989 1.00 32.54 H new ATOM 0 HB1 ALA A 59 3.668 -7.309 3.813 1.00 63.43 H new ATOM 0 HB2 ALA A 59 3.962 -5.985 4.965 1.00 63.43 H new ATOM 0 HB3 ALA A 59 4.199 -5.717 3.221 1.00 63.43 H new ATOM 934 N LYS A 60 6.516 -8.887 2.980 1.00 54.25 N ATOM 935 CA LYS A 60 7.218 -9.670 1.942 1.00 72.45 C ATOM 936 C LYS A 60 6.378 -9.794 0.652 1.00 71.44 C ATOM 937 O LYS A 60 6.926 -9.763 -0.457 1.00 14.24 O ATOM 938 CB LYS A 60 7.576 -11.078 2.488 1.00 65.21 C ATOM 939 CG LYS A 60 8.470 -11.927 1.553 1.00 51.31 C ATOM 940 CD LYS A 60 8.708 -13.359 2.083 1.00 23.13 C ATOM 941 CE LYS A 60 7.415 -14.192 2.132 1.00 73.42 C ATOM 942 NZ LYS A 60 7.647 -15.554 2.662 1.00 72.00 N ATOM 0 H LYS A 60 6.233 -9.444 3.786 1.00 54.25 H new ATOM 0 HA LYS A 60 8.135 -9.138 1.687 1.00 72.45 H new ATOM 0 HB2 LYS A 60 8.082 -10.963 3.446 1.00 65.21 H new ATOM 0 HB3 LYS A 60 6.652 -11.624 2.679 1.00 65.21 H new ATOM 0 HG2 LYS A 60 8.007 -11.982 0.568 1.00 51.31 H new ATOM 0 HG3 LYS A 60 9.431 -11.428 1.426 1.00 51.31 H new ATOM 0 HD2 LYS A 60 9.436 -13.862 1.447 1.00 23.13 H new ATOM 0 HD3 LYS A 60 9.140 -13.306 3.082 1.00 23.13 H new ATOM 0 HE2 LYS A 60 6.680 -13.682 2.755 1.00 73.42 H new ATOM 0 HE3 LYS A 60 6.991 -14.261 1.130 1.00 73.42 H new ATOM 0 HZ1 LYS A 60 6.749 -16.078 2.677 1.00 72.00 H new ATOM 0 HZ2 LYS A 60 8.329 -16.052 2.054 1.00 72.00 H new ATOM 0 HZ3 LYS A 60 8.027 -15.491 3.628 1.00 72.00 H new ATOM 956 N TRP A 61 5.046 -9.940 0.817 1.00 53.04 N ATOM 957 CA TRP A 61 4.100 -9.987 -0.317 1.00 44.43 C ATOM 958 C TRP A 61 4.112 -8.645 -1.088 1.00 35.13 C ATOM 959 O TRP A 61 3.959 -8.613 -2.319 1.00 25.32 O ATOM 960 CB TRP A 61 2.660 -10.339 0.183 1.00 74.32 C ATOM 961 CG TRP A 61 2.088 -9.368 1.207 1.00 3.31 C ATOM 962 CD1 TRP A 61 2.164 -9.470 2.569 1.00 12.42 C ATOM 963 CD2 TRP A 61 1.368 -8.149 0.943 1.00 22.43 C ATOM 964 NE1 TRP A 61 1.554 -8.392 3.158 1.00 54.54 N ATOM 965 CE2 TRP A 61 1.057 -7.568 2.184 1.00 51.33 C ATOM 966 CE3 TRP A 61 0.969 -7.497 -0.226 1.00 23.15 C ATOM 967 CZ2 TRP A 61 0.370 -6.362 2.290 1.00 44.24 C ATOM 968 CZ3 TRP A 61 0.290 -6.302 -0.122 1.00 21.01 C ATOM 969 CH2 TRP A 61 -0.002 -5.745 1.129 1.00 63.22 C ATOM 0 H TRP A 61 4.600 -10.028 1.730 1.00 53.04 H new ATOM 0 HA TRP A 61 4.417 -10.772 -1.003 1.00 44.43 H new ATOM 0 HB2 TRP A 61 1.990 -10.376 -0.676 1.00 74.32 H new ATOM 0 HB3 TRP A 61 2.675 -11.338 0.618 1.00 74.32 H new ATOM 0 HD1 TRP A 61 2.636 -10.282 3.103 1.00 12.42 H new ATOM 0 HE1 TRP A 61 1.482 -8.230 4.162 1.00 54.54 H new ATOM 0 HE3 TRP A 61 1.189 -7.922 -1.194 1.00 23.15 H new ATOM 0 HZ2 TRP A 61 0.140 -5.931 3.253 1.00 44.24 H new ATOM 0 HZ3 TRP A 61 -0.022 -5.788 -1.019 1.00 21.01 H new ATOM 0 HH2 TRP A 61 -0.533 -4.806 1.177 1.00 63.22 H new ATOM 980 N LEU A 62 4.304 -7.544 -0.335 1.00 20.33 N ATOM 981 CA LEU A 62 4.324 -6.180 -0.883 1.00 72.31 C ATOM 982 C LEU A 62 5.582 -5.960 -1.725 1.00 44.34 C ATOM 983 O LEU A 62 5.536 -5.244 -2.718 1.00 10.23 O ATOM 984 CB LEU A 62 4.267 -5.138 0.260 1.00 31.21 C ATOM 985 CG LEU A 62 4.278 -3.634 -0.174 1.00 72.02 C ATOM 986 CD1 LEU A 62 2.969 -3.238 -0.886 1.00 41.50 C ATOM 987 CD2 LEU A 62 4.566 -2.704 1.014 1.00 15.22 C ATOM 0 H LEU A 62 4.450 -7.580 0.674 1.00 20.33 H new ATOM 0 HA LEU A 62 3.448 -6.054 -1.519 1.00 72.31 H new ATOM 0 HB2 LEU A 62 3.365 -5.319 0.844 1.00 31.21 H new ATOM 0 HB3 LEU A 62 5.115 -5.310 0.922 1.00 31.21 H new ATOM 0 HG LEU A 62 5.091 -3.514 -0.890 1.00 72.02 H new ATOM 0 HD11 LEU A 62 3.014 -2.187 -1.172 1.00 41.50 H new ATOM 0 HD12 LEU A 62 2.840 -3.852 -1.777 1.00 41.50 H new ATOM 0 HD13 LEU A 62 2.127 -3.395 -0.212 1.00 41.50 H new ATOM 0 HD21 LEU A 62 4.566 -1.668 0.674 1.00 15.22 H new ATOM 0 HD22 LEU A 62 3.797 -2.836 1.775 1.00 15.22 H new ATOM 0 HD23 LEU A 62 5.541 -2.946 1.438 1.00 15.22 H new ATOM 999 N GLN A 63 6.700 -6.587 -1.309 1.00 4.45 N ATOM 1000 CA GLN A 63 7.998 -6.513 -2.021 1.00 32.03 C ATOM 1001 C GLN A 63 7.840 -6.947 -3.495 1.00 51.40 C ATOM 1002 O GLN A 63 8.433 -6.352 -4.406 1.00 4.52 O ATOM 1003 CB GLN A 63 9.044 -7.409 -1.310 1.00 60.33 C ATOM 1004 CG GLN A 63 10.471 -7.344 -1.898 1.00 43.02 C ATOM 1005 CD GLN A 63 11.420 -8.380 -1.298 1.00 63.14 C ATOM 1006 OE1 GLN A 63 11.259 -8.807 -0.151 1.00 75.13 O ATOM 1007 NE2 GLN A 63 12.431 -8.770 -2.058 1.00 0.45 N ATOM 0 H GLN A 63 6.732 -7.162 -0.467 1.00 4.45 H new ATOM 0 HA GLN A 63 8.343 -5.479 -2.004 1.00 32.03 H new ATOM 0 HB2 GLN A 63 9.088 -7.125 -0.259 1.00 60.33 H new ATOM 0 HB3 GLN A 63 8.699 -8.442 -1.347 1.00 60.33 H new ATOM 0 HG2 GLN A 63 10.419 -7.491 -2.977 1.00 43.02 H new ATOM 0 HG3 GLN A 63 10.880 -6.347 -1.731 1.00 43.02 H new ATOM 0 HE21 GLN A 63 12.533 -8.396 -3.002 1.00 0.45 H new ATOM 0 HE22 GLN A 63 13.108 -9.444 -1.700 1.00 0.45 H new ATOM 1016 N ARG A 64 7.006 -7.984 -3.693 1.00 71.31 N ATOM 1017 CA ARG A 64 6.624 -8.481 -5.020 1.00 12.30 C ATOM 1018 C ARG A 64 5.888 -7.376 -5.808 1.00 44.23 C ATOM 1019 O ARG A 64 6.250 -7.079 -6.950 1.00 41.31 O ATOM 1020 CB ARG A 64 5.734 -9.740 -4.856 1.00 54.15 C ATOM 1021 CG ARG A 64 5.183 -10.340 -6.171 1.00 1.43 C ATOM 1022 CD ARG A 64 4.352 -11.612 -5.927 1.00 14.33 C ATOM 1023 NE ARG A 64 5.170 -12.697 -5.346 1.00 70.14 N ATOM 1024 CZ ARG A 64 4.885 -13.383 -4.222 1.00 2.43 C ATOM 1025 NH1 ARG A 64 3.791 -13.121 -3.508 1.00 0.13 N ATOM 1026 NH2 ARG A 64 5.701 -14.336 -3.821 1.00 32.11 N ATOM 0 H ARG A 64 6.576 -8.503 -2.927 1.00 71.31 H new ATOM 0 HA ARG A 64 7.516 -8.754 -5.584 1.00 12.30 H new ATOM 0 HB2 ARG A 64 6.311 -10.507 -4.340 1.00 54.15 H new ATOM 0 HB3 ARG A 64 4.892 -9.487 -4.211 1.00 54.15 H new ATOM 0 HG2 ARG A 64 4.567 -9.597 -6.677 1.00 1.43 H new ATOM 0 HG3 ARG A 64 6.013 -10.573 -6.838 1.00 1.43 H new ATOM 0 HD2 ARG A 64 3.524 -11.382 -5.257 1.00 14.33 H new ATOM 0 HD3 ARG A 64 3.917 -11.948 -6.868 1.00 14.33 H new ATOM 0 HE ARG A 64 6.026 -12.949 -5.840 1.00 70.14 H new ATOM 0 HH11 ARG A 64 3.149 -12.388 -3.809 1.00 0.13 H new ATOM 0 HH12 ARG A 64 3.596 -13.653 -2.660 1.00 0.13 H new ATOM 0 HH21 ARG A 64 6.540 -14.549 -4.360 1.00 32.11 H new ATOM 0 HH22 ARG A 64 5.494 -14.861 -2.971 1.00 32.11 H new ATOM 1040 N LEU A 65 4.896 -6.739 -5.150 1.00 62.00 N ATOM 1041 CA LEU A 65 4.078 -5.649 -5.747 1.00 1.10 C ATOM 1042 C LEU A 65 4.965 -4.450 -6.156 1.00 41.13 C ATOM 1043 O LEU A 65 4.721 -3.806 -7.184 1.00 20.42 O ATOM 1044 CB LEU A 65 2.965 -5.189 -4.741 1.00 30.22 C ATOM 1045 CG LEU A 65 1.591 -5.952 -4.758 1.00 1.42 C ATOM 1046 CD1 LEU A 65 0.793 -5.674 -6.053 1.00 23.50 C ATOM 1047 CD2 LEU A 65 1.757 -7.473 -4.516 1.00 50.40 C ATOM 0 H LEU A 65 4.636 -6.962 -4.189 1.00 62.00 H new ATOM 0 HA LEU A 65 3.599 -6.037 -6.646 1.00 1.10 H new ATOM 0 HB2 LEU A 65 3.375 -5.263 -3.734 1.00 30.22 H new ATOM 0 HB3 LEU A 65 2.763 -4.134 -4.927 1.00 30.22 H new ATOM 0 HG LEU A 65 1.012 -5.558 -3.923 1.00 1.42 H new ATOM 0 HD11 LEU A 65 -0.150 -6.220 -6.024 1.00 23.50 H new ATOM 0 HD12 LEU A 65 0.591 -4.606 -6.134 1.00 23.50 H new ATOM 0 HD13 LEU A 65 1.374 -5.999 -6.916 1.00 23.50 H new ATOM 0 HD21 LEU A 65 0.779 -7.954 -4.537 1.00 50.40 H new ATOM 0 HD22 LEU A 65 2.388 -7.899 -5.296 1.00 50.40 H new ATOM 0 HD23 LEU A 65 2.221 -7.638 -3.544 1.00 50.40 H new ATOM 1059 N LEU A 66 6.001 -4.183 -5.344 1.00 3.32 N ATOM 1060 CA LEU A 66 6.956 -3.087 -5.579 1.00 52.32 C ATOM 1061 C LEU A 66 7.892 -3.426 -6.749 1.00 50.33 C ATOM 1062 O LEU A 66 8.250 -2.550 -7.538 1.00 22.14 O ATOM 1063 CB LEU A 66 7.772 -2.790 -4.294 1.00 4.51 C ATOM 1064 CG LEU A 66 6.940 -2.365 -3.036 1.00 55.01 C ATOM 1065 CD1 LEU A 66 7.839 -2.149 -1.804 1.00 5.24 C ATOM 1066 CD2 LEU A 66 6.073 -1.116 -3.316 1.00 62.13 C ATOM 0 H LEU A 66 6.201 -4.724 -4.502 1.00 3.32 H new ATOM 0 HA LEU A 66 6.392 -2.192 -5.841 1.00 52.32 H new ATOM 0 HB2 LEU A 66 8.349 -3.679 -4.040 1.00 4.51 H new ATOM 0 HB3 LEU A 66 8.487 -1.998 -4.516 1.00 4.51 H new ATOM 0 HG LEU A 66 6.265 -3.191 -2.811 1.00 55.01 H new ATOM 0 HD11 LEU A 66 7.225 -1.855 -0.953 1.00 5.24 H new ATOM 0 HD12 LEU A 66 8.365 -3.075 -1.570 1.00 5.24 H new ATOM 0 HD13 LEU A 66 8.564 -1.364 -2.016 1.00 5.24 H new ATOM 0 HD21 LEU A 66 5.512 -0.854 -2.419 1.00 62.13 H new ATOM 0 HD22 LEU A 66 6.716 -0.282 -3.598 1.00 62.13 H new ATOM 0 HD23 LEU A 66 5.379 -1.330 -4.129 1.00 62.13 H new ATOM 1078 N ARG A 67 8.266 -4.716 -6.860 1.00 54.42 N ATOM 1079 CA ARG A 67 9.154 -5.204 -7.934 1.00 53.13 C ATOM 1080 C ARG A 67 8.374 -5.297 -9.279 1.00 52.31 C ATOM 1081 O ARG A 67 8.979 -5.271 -10.358 1.00 62.43 O ATOM 1082 CB ARG A 67 9.763 -6.585 -7.539 1.00 63.14 C ATOM 1083 CG ARG A 67 11.041 -6.966 -8.328 1.00 21.41 C ATOM 1084 CD ARG A 67 11.589 -8.365 -7.983 1.00 2.44 C ATOM 1085 NE ARG A 67 10.704 -9.447 -8.460 1.00 74.53 N ATOM 1086 CZ ARG A 67 10.867 -10.758 -8.206 1.00 25.45 C ATOM 1087 NH1 ARG A 67 11.875 -11.198 -7.470 1.00 51.44 N ATOM 1088 NH2 ARG A 67 10.009 -11.632 -8.704 1.00 63.35 N ATOM 0 H ARG A 67 7.964 -5.444 -6.213 1.00 54.42 H new ATOM 0 HA ARG A 67 9.973 -4.497 -8.069 1.00 53.13 H new ATOM 0 HB2 ARG A 67 9.997 -6.575 -6.474 1.00 63.14 H new ATOM 0 HB3 ARG A 67 9.011 -7.358 -7.693 1.00 63.14 H new ATOM 0 HG2 ARG A 67 10.824 -6.924 -9.395 1.00 21.41 H new ATOM 0 HG3 ARG A 67 11.814 -6.224 -8.130 1.00 21.41 H new ATOM 0 HD2 ARG A 67 12.577 -8.485 -8.426 1.00 2.44 H new ATOM 0 HD3 ARG A 67 11.712 -8.449 -6.903 1.00 2.44 H new ATOM 0 HE ARG A 67 9.902 -9.178 -9.030 1.00 74.53 H new ATOM 0 HH11 ARG A 67 12.549 -10.538 -7.082 1.00 51.44 H new ATOM 0 HH12 ARG A 67 11.978 -12.197 -7.291 1.00 51.44 H new ATOM 0 HH21 ARG A 67 9.229 -11.311 -9.277 1.00 63.35 H new ATOM 0 HH22 ARG A 67 10.127 -12.627 -8.515 1.00 63.35 H new ATOM 1102 N HIS A 68 7.023 -5.411 -9.181 1.00 53.35 N ATOM 1103 CA HIS A 68 6.102 -5.410 -10.345 1.00 70.32 C ATOM 1104 C HIS A 68 6.096 -4.034 -11.033 1.00 10.45 C ATOM 1105 O HIS A 68 6.153 -3.950 -12.263 1.00 40.02 O ATOM 1106 CB HIS A 68 4.640 -5.795 -9.912 1.00 42.20 C ATOM 1107 CG HIS A 68 4.322 -7.266 -9.942 1.00 33.11 C ATOM 1108 ND1 HIS A 68 3.262 -7.783 -10.651 1.00 53.42 N ATOM 1109 CD2 HIS A 68 4.904 -8.319 -9.336 1.00 71.32 C ATOM 1110 CE1 HIS A 68 3.217 -9.087 -10.484 1.00 23.11 C ATOM 1111 NE2 HIS A 68 4.207 -9.440 -9.685 1.00 1.45 N ATOM 0 H HIS A 68 6.542 -5.507 -8.287 1.00 53.35 H new ATOM 0 HA HIS A 68 6.463 -6.158 -11.051 1.00 70.32 H new ATOM 0 HB2 HIS A 68 4.470 -5.425 -8.901 1.00 42.20 H new ATOM 0 HB3 HIS A 68 3.938 -5.276 -10.564 1.00 42.20 H new ATOM 0 HD2 HIS A 68 5.768 -8.283 -8.689 1.00 71.32 H new ATOM 0 HE1 HIS A 68 2.493 -9.756 -10.926 1.00 23.11 H new ATOM 0 HE2 HIS A 68 4.416 -10.391 -9.380 1.00 1.45 H new ATOM 1120 N VAL A 69 6.042 -2.972 -10.219 1.00 5.43 N ATOM 1121 CA VAL A 69 5.928 -1.575 -10.718 1.00 34.53 C ATOM 1122 C VAL A 69 7.310 -0.922 -10.933 1.00 13.04 C ATOM 1123 O VAL A 69 7.406 0.183 -11.486 1.00 75.13 O ATOM 1124 CB VAL A 69 5.043 -0.687 -9.759 1.00 75.02 C ATOM 1125 CG1 VAL A 69 3.621 -1.288 -9.586 1.00 0.20 C ATOM 1126 CG2 VAL A 69 5.724 -0.457 -8.385 1.00 42.53 C ATOM 0 H VAL A 69 6.075 -3.044 -9.202 1.00 5.43 H new ATOM 0 HA VAL A 69 5.432 -1.631 -11.687 1.00 34.53 H new ATOM 0 HB VAL A 69 4.940 0.289 -10.234 1.00 75.02 H new ATOM 0 HG11 VAL A 69 3.036 -0.653 -8.920 1.00 0.20 H new ATOM 0 HG12 VAL A 69 3.129 -1.345 -10.557 1.00 0.20 H new ATOM 0 HG13 VAL A 69 3.698 -2.288 -9.159 1.00 0.20 H new ATOM 0 HG21 VAL A 69 5.079 0.159 -7.758 1.00 42.53 H new ATOM 0 HG22 VAL A 69 5.894 -1.417 -7.898 1.00 42.53 H new ATOM 0 HG23 VAL A 69 6.678 0.049 -8.532 1.00 42.53 H new ATOM 1136 N GLN A 70 8.372 -1.615 -10.494 1.00 1.23 N ATOM 1137 CA GLN A 70 9.764 -1.159 -10.662 1.00 10.33 C ATOM 1138 C GLN A 70 10.237 -1.457 -12.108 1.00 53.33 C ATOM 1139 O GLN A 70 9.566 -2.188 -12.845 1.00 33.31 O ATOM 1140 CB GLN A 70 10.658 -1.869 -9.598 1.00 14.05 C ATOM 1141 CG GLN A 70 12.081 -1.287 -9.434 1.00 4.52 C ATOM 1142 CD GLN A 70 12.922 -1.931 -8.320 1.00 61.32 C ATOM 1143 OE1 GLN A 70 13.751 -1.265 -7.702 1.00 23.24 O ATOM 1144 NE2 GLN A 70 12.755 -3.225 -8.092 1.00 65.53 N ATOM 0 H GLN A 70 8.291 -2.510 -10.011 1.00 1.23 H new ATOM 0 HA GLN A 70 9.838 -0.083 -10.508 1.00 10.33 H new ATOM 0 HB2 GLN A 70 10.152 -1.824 -8.634 1.00 14.05 H new ATOM 0 HB3 GLN A 70 10.743 -2.923 -9.864 1.00 14.05 H new ATOM 0 HG2 GLN A 70 12.613 -1.396 -10.379 1.00 4.52 H new ATOM 0 HG3 GLN A 70 12.000 -0.218 -9.235 1.00 4.52 H new ATOM 0 HE21 GLN A 70 12.059 -3.750 -8.621 1.00 65.53 H new ATOM 0 HE22 GLN A 70 13.322 -3.696 -7.387 1.00 65.53 H new