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 47 THR OG1 : rot -76:sc= 0.586 USER MOD Set 1.2: A 49 MET CE :methyl 160:sc= -0.534 (180deg=-1.08) USER MOD Set 2.1: A 36 ASN : amide:sc= -0.313 K(o=-0.7,f=-4.4!) USER MOD Set 2.2: A 38 CYS SG : rot 180:sc= -0.39 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 30 GLN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0115) USER MOD Single : A 41 THR OG1 : rot 19:sc= 0.375 USER MOD Single : A 48 LYS NZ :NH3+ -145:sc= 0.862 (180deg=0.014) USER MOD Single : A 50 LYS NZ :NH3+ -133:sc= 0.0621 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -0.713 K(o=-0.71,f=0) USER MOD Single : A 68 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-3!) USER MOD Single : A 70 GLN : amide:sc= -0.0454 X(o=-0.045,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -2.061 7.253 9.968 1.00 40.42 N ATOM 209 CA CYS A 13 -2.388 5.922 9.438 1.00 44.54 C ATOM 210 C CYS A 13 -3.581 5.379 10.235 1.00 3.05 C ATOM 211 O CYS A 13 -3.444 5.099 11.432 1.00 44.20 O ATOM 212 CB CYS A 13 -1.160 4.970 9.530 1.00 20.20 C ATOM 213 SG CYS A 13 -1.443 3.289 8.861 1.00 53.33 S ATOM 0 HA CYS A 13 -2.651 5.989 8.382 1.00 44.54 H new ATOM 0 HB2 CYS A 13 -0.325 5.423 8.995 1.00 20.20 H new ATOM 0 HB3 CYS A 13 -0.861 4.885 10.575 1.00 20.20 H new ATOM 218 N SER A 14 -4.751 5.279 9.567 1.00 1.23 N ATOM 219 CA SER A 14 -6.021 4.814 10.174 1.00 64.14 C ATOM 220 C SER A 14 -5.871 3.427 10.826 1.00 10.41 C ATOM 221 O SER A 14 -6.597 3.082 11.764 1.00 54.13 O ATOM 222 CB SER A 14 -7.117 4.779 9.081 1.00 23.24 C ATOM 223 OG SER A 14 -6.740 3.932 7.994 1.00 2.04 O ATOM 0 H SER A 14 -4.843 5.521 8.580 1.00 1.23 H new ATOM 0 HA SER A 14 -6.302 5.510 10.964 1.00 64.14 H new ATOM 0 HB2 SER A 14 -8.053 4.425 9.513 1.00 23.24 H new ATOM 0 HB3 SER A 14 -7.298 5.789 8.712 1.00 23.24 H new ATOM 0 HG SER A 14 -7.452 3.928 7.320 1.00 2.04 H new ATOM 229 N GLY A 15 -4.937 2.643 10.284 1.00 31.52 N ATOM 230 CA GLY A 15 -4.543 1.362 10.835 1.00 62.04 C ATOM 231 C GLY A 15 -3.749 0.577 9.811 1.00 3.03 C ATOM 232 O GLY A 15 -3.824 0.878 8.614 1.00 32.24 O ATOM 0 H GLY A 15 -4.429 2.892 9.435 1.00 31.52 H new ATOM 0 HA2 GLY A 15 -3.944 1.512 11.733 1.00 62.04 H new ATOM 0 HA3 GLY A 15 -5.427 0.798 11.132 1.00 62.04 H new ATOM 236 N VAL A 16 -3.004 -0.442 10.262 1.00 70.21 N ATOM 237 CA VAL A 16 -2.305 -1.363 9.351 1.00 43.14 C ATOM 238 C VAL A 16 -3.102 -2.668 9.286 1.00 21.24 C ATOM 239 O VAL A 16 -3.709 -3.091 10.276 1.00 21.41 O ATOM 240 CB VAL A 16 -0.801 -1.636 9.758 1.00 1.33 C ATOM 241 CG1 VAL A 16 0.009 -0.314 9.804 1.00 54.44 C ATOM 242 CG2 VAL A 16 -0.670 -2.432 11.082 1.00 52.20 C ATOM 0 H VAL A 16 -2.869 -0.650 11.251 1.00 70.21 H new ATOM 0 HA VAL A 16 -2.252 -0.892 8.369 1.00 43.14 H new ATOM 0 HB VAL A 16 -0.374 -2.270 8.981 1.00 1.33 H new ATOM 0 HG11 VAL A 16 1.040 -0.528 10.086 1.00 54.44 H new ATOM 0 HG12 VAL A 16 -0.008 0.157 8.821 1.00 54.44 H new ATOM 0 HG13 VAL A 16 -0.435 0.360 10.537 1.00 54.44 H new ATOM 0 HG21 VAL A 16 0.384 -2.589 11.309 1.00 52.20 H new ATOM 0 HG22 VAL A 16 -1.136 -1.871 11.892 1.00 52.20 H new ATOM 0 HG23 VAL A 16 -1.166 -3.397 10.977 1.00 52.20 H new ATOM 252 N ILE A 17 -3.135 -3.264 8.094 1.00 41.32 N ATOM 253 CA ILE A 17 -3.907 -4.489 7.834 1.00 61.43 C ATOM 254 C ILE A 17 -2.988 -5.719 7.866 1.00 2.34 C ATOM 255 O ILE A 17 -1.835 -5.669 7.412 1.00 5.11 O ATOM 256 CB ILE A 17 -4.681 -4.430 6.455 1.00 2.45 C ATOM 257 CG1 ILE A 17 -3.699 -4.280 5.241 1.00 3.24 C ATOM 258 CG2 ILE A 17 -5.739 -3.297 6.461 1.00 71.22 C ATOM 259 CD1 ILE A 17 -4.328 -4.495 3.882 1.00 15.32 C ATOM 0 H ILE A 17 -2.630 -2.915 7.280 1.00 41.32 H new ATOM 0 HA ILE A 17 -4.652 -4.570 8.626 1.00 61.43 H new ATOM 0 HB ILE A 17 -5.202 -5.380 6.333 1.00 2.45 H new ATOM 0 HG12 ILE A 17 -3.260 -3.282 5.268 1.00 3.24 H new ATOM 0 HG13 ILE A 17 -2.882 -4.991 5.364 1.00 3.24 H new ATOM 0 HG21 ILE A 17 -6.257 -3.278 5.502 1.00 71.22 H new ATOM 0 HG22 ILE A 17 -6.460 -3.476 7.259 1.00 71.22 H new ATOM 0 HG23 ILE A 17 -5.246 -2.339 6.626 1.00 71.22 H new ATOM 0 HD11 ILE A 17 -3.572 -4.371 3.107 1.00 15.32 H new ATOM 0 HD12 ILE A 17 -4.741 -5.502 3.827 1.00 15.32 H new ATOM 0 HD13 ILE A 17 -5.125 -3.767 3.731 1.00 15.32 H new ATOM 271 N SER A 18 -3.493 -6.804 8.464 1.00 43.22 N ATOM 272 CA SER A 18 -2.872 -8.141 8.404 1.00 24.55 C ATOM 273 C SER A 18 -3.625 -9.060 7.418 1.00 25.41 C ATOM 274 O SER A 18 -3.326 -10.256 7.317 1.00 2.31 O ATOM 275 CB SER A 18 -2.844 -8.748 9.825 1.00 21.01 C ATOM 276 OG SER A 18 -2.144 -7.895 10.724 1.00 13.13 O ATOM 0 H SER A 18 -4.354 -6.783 9.010 1.00 43.22 H new ATOM 0 HA SER A 18 -1.851 -8.047 8.035 1.00 24.55 H new ATOM 0 HB2 SER A 18 -3.863 -8.901 10.180 1.00 21.01 H new ATOM 0 HB3 SER A 18 -2.365 -9.727 9.798 1.00 21.01 H new ATOM 0 HG SER A 18 -2.139 -8.296 11.618 1.00 13.13 H new ATOM 282 N THR A 19 -4.586 -8.477 6.678 1.00 11.12 N ATOM 283 CA THR A 19 -5.371 -9.187 5.666 1.00 41.23 C ATOM 284 C THR A 19 -4.515 -9.443 4.405 1.00 13.24 C ATOM 285 O THR A 19 -3.771 -8.556 3.961 1.00 45.43 O ATOM 286 CB THR A 19 -6.647 -8.355 5.287 1.00 22.21 C ATOM 287 OG1 THR A 19 -7.411 -8.057 6.477 1.00 25.11 O ATOM 288 CG2 THR A 19 -7.545 -9.083 4.275 1.00 53.22 C ATOM 0 H THR A 19 -4.837 -7.493 6.771 1.00 11.12 H new ATOM 0 HA THR A 19 -5.684 -10.146 6.080 1.00 41.23 H new ATOM 0 HB THR A 19 -6.300 -7.434 4.818 1.00 22.21 H new ATOM 0 HG1 THR A 19 -8.205 -7.536 6.234 1.00 25.11 H new ATOM 0 HG21 THR A 19 -8.413 -8.464 4.047 1.00 53.22 H new ATOM 0 HG22 THR A 19 -6.984 -9.271 3.360 1.00 53.22 H new ATOM 0 HG23 THR A 19 -7.877 -10.031 4.699 1.00 53.22 H new ATOM 296 N VAL A 20 -4.643 -10.664 3.842 1.00 42.40 N ATOM 297 CA VAL A 20 -3.990 -11.043 2.572 1.00 34.03 C ATOM 298 C VAL A 20 -4.730 -10.330 1.421 1.00 64.14 C ATOM 299 O VAL A 20 -5.898 -10.621 1.157 1.00 22.24 O ATOM 300 CB VAL A 20 -4.003 -12.614 2.349 1.00 52.41 C ATOM 301 CG1 VAL A 20 -3.495 -12.993 0.928 1.00 51.11 C ATOM 302 CG2 VAL A 20 -3.177 -13.346 3.441 1.00 24.44 C ATOM 0 H VAL A 20 -5.200 -11.412 4.254 1.00 42.40 H new ATOM 0 HA VAL A 20 -2.944 -10.738 2.602 1.00 34.03 H new ATOM 0 HB VAL A 20 -5.039 -12.943 2.432 1.00 52.41 H new ATOM 0 HG11 VAL A 20 -3.518 -14.076 0.811 1.00 51.11 H new ATOM 0 HG12 VAL A 20 -4.138 -12.533 0.177 1.00 51.11 H new ATOM 0 HG13 VAL A 20 -2.473 -12.635 0.799 1.00 51.11 H new ATOM 0 HG21 VAL A 20 -3.206 -14.420 3.260 1.00 24.44 H new ATOM 0 HG22 VAL A 20 -2.144 -13.000 3.409 1.00 24.44 H new ATOM 0 HG23 VAL A 20 -3.601 -13.132 4.422 1.00 24.44 H new ATOM 312 N VAL A 21 -4.046 -9.373 0.781 1.00 60.11 N ATOM 313 CA VAL A 21 -4.593 -8.573 -0.334 1.00 15.53 C ATOM 314 C VAL A 21 -3.816 -8.900 -1.621 1.00 24.24 C ATOM 315 O VAL A 21 -2.578 -8.877 -1.630 1.00 11.34 O ATOM 316 CB VAL A 21 -4.509 -7.031 -0.007 1.00 51.24 C ATOM 317 CG1 VAL A 21 -4.983 -6.152 -1.187 1.00 42.41 C ATOM 318 CG2 VAL A 21 -5.302 -6.706 1.282 1.00 52.44 C ATOM 0 H VAL A 21 -3.086 -9.126 1.022 1.00 60.11 H new ATOM 0 HA VAL A 21 -5.644 -8.825 -0.476 1.00 15.53 H new ATOM 0 HB VAL A 21 -3.459 -6.792 0.159 1.00 51.24 H new ATOM 0 HG11 VAL A 21 -4.906 -5.100 -0.911 1.00 42.41 H new ATOM 0 HG12 VAL A 21 -4.358 -6.346 -2.059 1.00 42.41 H new ATOM 0 HG13 VAL A 21 -6.020 -6.390 -1.424 1.00 42.41 H new ATOM 0 HG21 VAL A 21 -5.233 -5.639 1.492 1.00 52.44 H new ATOM 0 HG22 VAL A 21 -6.348 -6.982 1.145 1.00 52.44 H new ATOM 0 HG23 VAL A 21 -4.885 -7.268 2.117 1.00 52.44 H new ATOM 328 N GLY A 22 -4.557 -9.236 -2.689 1.00 1.54 N ATOM 329 CA GLY A 22 -3.969 -9.605 -3.978 1.00 4.34 C ATOM 330 C GLY A 22 -4.054 -8.487 -5.003 1.00 60.03 C ATOM 331 O GLY A 22 -4.859 -7.552 -4.849 1.00 5.34 O ATOM 0 H GLY A 22 -5.577 -9.258 -2.679 1.00 1.54 H new ATOM 0 HA2 GLY A 22 -2.924 -9.879 -3.831 1.00 4.34 H new ATOM 0 HA3 GLY A 22 -4.478 -10.487 -4.366 1.00 4.34 H new ATOM 335 N LEU A 23 -3.230 -8.609 -6.073 1.00 21.20 N ATOM 336 CA LEU A 23 -3.248 -7.686 -7.244 1.00 23.33 C ATOM 337 C LEU A 23 -4.628 -7.677 -7.935 1.00 64.44 C ATOM 338 O LEU A 23 -4.983 -6.715 -8.630 1.00 24.15 O ATOM 339 CB LEU A 23 -2.140 -8.065 -8.274 1.00 42.53 C ATOM 340 CG LEU A 23 -0.660 -7.854 -7.815 1.00 71.44 C ATOM 341 CD1 LEU A 23 0.319 -8.386 -8.884 1.00 0.12 C ATOM 342 CD2 LEU A 23 -0.360 -6.368 -7.478 1.00 31.03 C ATOM 0 H LEU A 23 -2.533 -9.349 -6.152 1.00 21.20 H new ATOM 0 HA LEU A 23 -3.047 -6.684 -6.866 1.00 23.33 H new ATOM 0 HB2 LEU A 23 -2.268 -9.114 -8.542 1.00 42.53 H new ATOM 0 HB3 LEU A 23 -2.303 -7.482 -9.180 1.00 42.53 H new ATOM 0 HG LEU A 23 -0.518 -8.424 -6.897 1.00 71.44 H new ATOM 0 HD11 LEU A 23 1.344 -8.231 -8.548 1.00 0.12 H new ATOM 0 HD12 LEU A 23 0.145 -9.451 -9.039 1.00 0.12 H new ATOM 0 HD13 LEU A 23 0.160 -7.852 -9.821 1.00 0.12 H new ATOM 0 HD21 LEU A 23 0.679 -6.269 -7.164 1.00 31.03 H new ATOM 0 HD22 LEU A 23 -0.533 -5.753 -8.361 1.00 31.03 H new ATOM 0 HD23 LEU A 23 -1.016 -6.038 -6.672 1.00 31.03 H new ATOM 354 N ASN A 24 -5.383 -8.770 -7.702 1.00 73.23 N ATOM 355 CA ASN A 24 -6.768 -8.949 -8.158 1.00 43.22 C ATOM 356 C ASN A 24 -7.677 -7.778 -7.724 1.00 13.04 C ATOM 357 O ASN A 24 -8.621 -7.452 -8.431 1.00 71.15 O ATOM 358 CB ASN A 24 -7.316 -10.311 -7.636 1.00 42.30 C ATOM 359 CG ASN A 24 -8.801 -10.558 -7.965 1.00 32.13 C ATOM 360 OD1 ASN A 24 -9.685 -10.330 -7.137 1.00 65.10 O ATOM 361 ND2 ASN A 24 -9.083 -10.982 -9.192 1.00 25.34 N ATOM 0 H ASN A 24 -5.033 -9.571 -7.177 1.00 73.23 H new ATOM 0 HA ASN A 24 -6.771 -8.956 -9.248 1.00 43.22 H new ATOM 0 HB2 ASN A 24 -6.721 -11.118 -8.064 1.00 42.30 H new ATOM 0 HB3 ASN A 24 -7.182 -10.354 -6.555 1.00 42.30 H new ATOM 0 HD21 ASN A 24 -10.053 -11.127 -9.471 1.00 25.34 H new ATOM 0 HD22 ASN A 24 -8.329 -11.162 -9.855 1.00 25.34 H new ATOM 368 N ILE A 25 -7.372 -7.145 -6.559 1.00 32.52 N ATOM 369 CA ILE A 25 -8.152 -5.990 -6.044 1.00 50.43 C ATOM 370 C ILE A 25 -7.301 -4.706 -5.886 1.00 61.42 C ATOM 371 O ILE A 25 -7.856 -3.668 -5.544 1.00 14.12 O ATOM 372 CB ILE A 25 -8.899 -6.329 -4.688 1.00 3.53 C ATOM 373 CG1 ILE A 25 -7.908 -6.801 -3.573 1.00 64.40 C ATOM 374 CG2 ILE A 25 -10.015 -7.382 -4.913 1.00 14.51 C ATOM 375 CD1 ILE A 25 -8.554 -7.061 -2.212 1.00 71.41 C ATOM 0 H ILE A 25 -6.592 -7.416 -5.961 1.00 32.52 H new ATOM 0 HA ILE A 25 -8.904 -5.788 -6.806 1.00 50.43 H new ATOM 0 HB ILE A 25 -9.363 -5.406 -4.341 1.00 3.53 H new ATOM 0 HG12 ILE A 25 -7.416 -7.714 -3.907 1.00 64.40 H new ATOM 0 HG13 ILE A 25 -7.131 -6.046 -3.453 1.00 64.40 H new ATOM 0 HG21 ILE A 25 -10.510 -7.595 -3.966 1.00 14.51 H new ATOM 0 HG22 ILE A 25 -10.744 -6.993 -5.624 1.00 14.51 H new ATOM 0 HG23 ILE A 25 -9.576 -8.299 -5.307 1.00 14.51 H new ATOM 0 HD11 ILE A 25 -7.792 -7.384 -1.503 1.00 71.41 H new ATOM 0 HD12 ILE A 25 -9.022 -6.145 -1.850 1.00 71.41 H new ATOM 0 HD13 ILE A 25 -9.310 -7.840 -2.311 1.00 71.41 H new ATOM 387 N ILE A 26 -5.975 -4.768 -6.147 1.00 31.03 N ATOM 388 CA ILE A 26 -5.112 -3.550 -6.155 1.00 51.12 C ATOM 389 C ILE A 26 -5.451 -2.678 -7.389 1.00 4.22 C ATOM 390 O ILE A 26 -5.597 -3.207 -8.496 1.00 54.14 O ATOM 391 CB ILE A 26 -3.565 -3.917 -6.173 1.00 15.24 C ATOM 392 CG1 ILE A 26 -3.143 -4.764 -4.921 1.00 14.34 C ATOM 393 CG2 ILE A 26 -2.663 -2.649 -6.304 1.00 72.22 C ATOM 394 CD1 ILE A 26 -3.174 -4.040 -3.587 1.00 4.35 C ATOM 0 H ILE A 26 -5.478 -5.634 -6.353 1.00 31.03 H new ATOM 0 HA ILE A 26 -5.313 -2.997 -5.237 1.00 51.12 H new ATOM 0 HB ILE A 26 -3.410 -4.532 -7.060 1.00 15.24 H new ATOM 0 HG12 ILE A 26 -3.799 -5.632 -4.856 1.00 14.34 H new ATOM 0 HG13 ILE A 26 -2.133 -5.140 -5.085 1.00 14.34 H new ATOM 0 HG21 ILE A 26 -1.615 -2.947 -6.312 1.00 72.22 H new ATOM 0 HG22 ILE A 26 -2.899 -2.129 -7.232 1.00 72.22 H new ATOM 0 HG23 ILE A 26 -2.844 -1.985 -5.459 1.00 72.22 H new ATOM 0 HD11 ILE A 26 -2.864 -4.722 -2.795 1.00 4.35 H new ATOM 0 HD12 ILE A 26 -2.494 -3.189 -3.619 1.00 4.35 H new ATOM 0 HD13 ILE A 26 -4.186 -3.689 -3.387 1.00 4.35 H new ATOM 406 N ASP A 27 -5.576 -1.347 -7.178 1.00 23.12 N ATOM 407 CA ASP A 27 -5.869 -0.373 -8.264 1.00 20.15 C ATOM 408 C ASP A 27 -4.672 0.569 -8.477 1.00 44.54 C ATOM 409 O ASP A 27 -4.133 0.668 -9.586 1.00 1.01 O ATOM 410 CB ASP A 27 -7.138 0.451 -7.927 1.00 3.22 C ATOM 411 CG ASP A 27 -7.606 1.371 -9.071 1.00 41.35 C ATOM 412 OD1 ASP A 27 -7.256 2.572 -9.079 1.00 52.00 O ATOM 413 OD2 ASP A 27 -8.325 0.889 -9.977 1.00 31.24 O ATOM 0 H ASP A 27 -5.478 -0.917 -6.258 1.00 23.12 H new ATOM 0 HA ASP A 27 -6.047 -0.930 -9.184 1.00 20.15 H new ATOM 0 HB2 ASP A 27 -7.946 -0.234 -7.670 1.00 3.22 H new ATOM 0 HB3 ASP A 27 -6.941 1.058 -7.043 1.00 3.22 H new ATOM 418 N ARG A 28 -4.260 1.268 -7.400 1.00 52.31 N ATOM 419 CA ARG A 28 -3.121 2.211 -7.424 1.00 53.40 C ATOM 420 C ARG A 28 -2.355 2.132 -6.098 1.00 63.32 C ATOM 421 O ARG A 28 -2.944 1.883 -5.044 1.00 35.15 O ATOM 422 CB ARG A 28 -3.582 3.690 -7.681 1.00 42.11 C ATOM 423 CG ARG A 28 -4.024 4.012 -9.131 1.00 4.44 C ATOM 424 CD ARG A 28 -2.883 3.836 -10.156 1.00 51.42 C ATOM 425 NE ARG A 28 -3.307 4.169 -11.529 1.00 63.24 N ATOM 426 CZ ARG A 28 -3.108 3.398 -12.618 1.00 64.42 C ATOM 427 NH1 ARG A 28 -2.488 2.222 -12.528 1.00 65.23 N ATOM 428 NH2 ARG A 28 -3.543 3.807 -13.802 1.00 44.33 N ATOM 0 H ARG A 28 -4.708 1.195 -6.487 1.00 52.31 H new ATOM 0 HA ARG A 28 -2.472 1.920 -8.250 1.00 53.40 H new ATOM 0 HB2 ARG A 28 -4.410 3.915 -7.009 1.00 42.11 H new ATOM 0 HB3 ARG A 28 -2.764 4.358 -7.413 1.00 42.11 H new ATOM 0 HG2 ARG A 28 -4.856 3.363 -9.405 1.00 4.44 H new ATOM 0 HG3 ARG A 28 -4.391 5.037 -9.175 1.00 4.44 H new ATOM 0 HD2 ARG A 28 -2.043 4.471 -9.874 1.00 51.42 H new ATOM 0 HD3 ARG A 28 -2.528 2.806 -10.128 1.00 51.42 H new ATOM 0 HE ARG A 28 -3.791 5.056 -11.667 1.00 63.24 H new ATOM 0 HH11 ARG A 28 -2.154 1.890 -11.623 1.00 65.23 H new ATOM 0 HH12 ARG A 28 -2.348 1.654 -13.364 1.00 65.23 H new ATOM 0 HH21 ARG A 28 -4.026 4.701 -13.887 1.00 44.33 H new ATOM 0 HH22 ARG A 28 -3.395 3.227 -14.628 1.00 44.33 H new ATOM 442 N ILE A 29 -1.034 2.348 -6.181 1.00 71.42 N ATOM 443 CA ILE A 29 -0.139 2.455 -5.017 1.00 43.21 C ATOM 444 C ILE A 29 0.283 3.931 -4.877 1.00 70.11 C ATOM 445 O ILE A 29 0.975 4.463 -5.756 1.00 64.15 O ATOM 446 CB ILE A 29 1.153 1.561 -5.201 1.00 21.05 C ATOM 447 CG1 ILE A 29 0.774 0.078 -5.528 1.00 54.15 C ATOM 448 CG2 ILE A 29 2.079 1.637 -3.951 1.00 24.24 C ATOM 449 CD1 ILE A 29 1.958 -0.807 -5.888 1.00 24.24 C ATOM 0 H ILE A 29 -0.549 2.455 -7.072 1.00 71.42 H new ATOM 0 HA ILE A 29 -0.665 2.107 -4.128 1.00 43.21 H new ATOM 0 HB ILE A 29 1.708 1.960 -6.050 1.00 21.05 H new ATOM 0 HG12 ILE A 29 0.263 -0.352 -4.667 1.00 54.15 H new ATOM 0 HG13 ILE A 29 0.065 0.071 -6.356 1.00 54.15 H new ATOM 0 HG21 ILE A 29 2.957 1.011 -4.110 1.00 24.24 H new ATOM 0 HG22 ILE A 29 2.392 2.669 -3.792 1.00 24.24 H new ATOM 0 HG23 ILE A 29 1.536 1.284 -3.074 1.00 24.24 H new ATOM 0 HD11 ILE A 29 1.606 -1.817 -6.100 1.00 24.24 H new ATOM 0 HD12 ILE A 29 2.458 -0.405 -6.769 1.00 24.24 H new ATOM 0 HD13 ILE A 29 2.659 -0.834 -5.054 1.00 24.24 H new ATOM 461 N GLN A 30 -0.171 4.595 -3.807 1.00 73.35 N ATOM 462 CA GLN A 30 0.184 5.995 -3.520 1.00 62.24 C ATOM 463 C GLN A 30 1.165 6.033 -2.333 1.00 13.30 C ATOM 464 O GLN A 30 0.764 5.838 -1.183 1.00 62.41 O ATOM 465 CB GLN A 30 -1.095 6.815 -3.188 1.00 73.02 C ATOM 466 CG GLN A 30 -0.868 8.340 -3.057 1.00 25.10 C ATOM 467 CD GLN A 30 -2.044 9.122 -2.454 1.00 1.03 C ATOM 468 OE1 GLN A 30 -1.841 10.153 -1.802 1.00 13.53 O ATOM 469 NE2 GLN A 30 -3.278 8.665 -2.653 1.00 73.03 N ATOM 0 H GLN A 30 -0.794 4.180 -3.115 1.00 73.35 H new ATOM 0 HA GLN A 30 0.658 6.438 -4.396 1.00 62.24 H new ATOM 0 HB2 GLN A 30 -1.837 6.637 -3.967 1.00 73.02 H new ATOM 0 HB3 GLN A 30 -1.517 6.443 -2.255 1.00 73.02 H new ATOM 0 HG2 GLN A 30 0.015 8.509 -2.441 1.00 25.10 H new ATOM 0 HG3 GLN A 30 -0.650 8.746 -4.045 1.00 25.10 H new ATOM 0 HE21 GLN A 30 -3.425 7.813 -3.194 1.00 73.03 H new ATOM 0 HE22 GLN A 30 -4.077 9.167 -2.265 1.00 73.03 H new ATOM 478 N VAL A 31 2.450 6.269 -2.620 1.00 11.04 N ATOM 479 CA VAL A 31 3.484 6.397 -1.567 1.00 34.14 C ATOM 480 C VAL A 31 3.512 7.857 -1.068 1.00 2.35 C ATOM 481 O VAL A 31 3.315 8.796 -1.849 1.00 62.23 O ATOM 482 CB VAL A 31 4.931 5.933 -2.051 1.00 41.34 C ATOM 483 CG1 VAL A 31 5.648 6.957 -2.986 1.00 43.02 C ATOM 484 CG2 VAL A 31 5.827 5.564 -0.838 1.00 2.35 C ATOM 0 H VAL A 31 2.806 6.376 -3.570 1.00 11.04 H new ATOM 0 HA VAL A 31 3.216 5.726 -0.751 1.00 34.14 H new ATOM 0 HB VAL A 31 4.769 5.044 -2.660 1.00 41.34 H new ATOM 0 HG11 VAL A 31 6.625 6.567 -3.271 1.00 43.02 H new ATOM 0 HG12 VAL A 31 5.046 7.116 -3.881 1.00 43.02 H new ATOM 0 HG13 VAL A 31 5.774 7.904 -2.460 1.00 43.02 H new ATOM 0 HG21 VAL A 31 6.809 5.251 -1.193 1.00 2.35 H new ATOM 0 HG22 VAL A 31 5.936 6.433 -0.189 1.00 2.35 H new ATOM 0 HG23 VAL A 31 5.366 4.749 -0.280 1.00 2.35 H new ATOM 494 N THR A 32 3.684 8.027 0.251 1.00 73.33 N ATOM 495 CA THR A 32 3.792 9.342 0.893 1.00 23.25 C ATOM 496 C THR A 32 5.233 9.519 1.427 1.00 43.13 C ATOM 497 O THR A 32 5.526 9.045 2.530 1.00 22.24 O ATOM 498 CB THR A 32 2.749 9.474 2.056 1.00 42.35 C ATOM 499 OG1 THR A 32 1.427 9.210 1.552 1.00 32.34 O ATOM 500 CG2 THR A 32 2.793 10.870 2.718 1.00 33.33 C ATOM 0 H THR A 32 3.752 7.248 0.906 1.00 73.33 H new ATOM 0 HA THR A 32 3.576 10.124 0.165 1.00 23.25 H new ATOM 0 HB THR A 32 3.008 8.742 2.821 1.00 42.35 H new ATOM 0 HG1 THR A 32 0.777 9.291 2.281 1.00 32.34 H new ATOM 0 HG21 THR A 32 2.054 10.917 3.518 1.00 33.33 H new ATOM 0 HG22 THR A 32 3.786 11.046 3.131 1.00 33.33 H new ATOM 0 HG23 THR A 32 2.569 11.633 1.973 1.00 33.33 H new ATOM 508 N PRO A 33 6.167 10.140 0.618 1.00 4.54 N ATOM 509 CA PRO A 33 7.588 10.368 1.027 1.00 5.14 C ATOM 510 C PRO A 33 7.719 11.132 2.368 1.00 44.25 C ATOM 511 O PRO A 33 6.861 11.965 2.682 1.00 65.40 O ATOM 512 CB PRO A 33 8.172 11.198 -0.151 1.00 74.10 C ATOM 513 CG PRO A 33 7.316 10.838 -1.326 1.00 54.21 C ATOM 514 CD PRO A 33 5.924 10.655 -0.761 1.00 1.43 C ATOM 0 HA PRO A 33 8.113 9.430 1.204 1.00 5.14 H new ATOM 0 HB2 PRO A 33 8.130 12.267 0.058 1.00 74.10 H new ATOM 0 HB3 PRO A 33 9.218 10.949 -0.331 1.00 74.10 H new ATOM 0 HG2 PRO A 33 7.334 11.623 -2.082 1.00 54.21 H new ATOM 0 HG3 PRO A 33 7.669 9.925 -1.806 1.00 54.21 H new ATOM 0 HD2 PRO A 33 5.371 11.594 -0.746 1.00 1.43 H new ATOM 0 HD3 PRO A 33 5.340 9.951 -1.354 1.00 1.43 H new ATOM 522 N PRO A 34 8.810 10.887 3.165 1.00 5.30 N ATOM 523 CA PRO A 34 8.981 11.506 4.505 1.00 73.43 C ATOM 524 C PRO A 34 9.375 13.009 4.466 1.00 31.35 C ATOM 525 O PRO A 34 9.556 13.630 5.521 1.00 42.23 O ATOM 526 CB PRO A 34 10.093 10.634 5.139 1.00 45.52 C ATOM 527 CG PRO A 34 10.923 10.177 3.983 1.00 45.25 C ATOM 528 CD PRO A 34 9.951 9.984 2.836 1.00 23.32 C ATOM 0 HA PRO A 34 8.048 11.520 5.069 1.00 73.43 H new ATOM 0 HB2 PRO A 34 10.687 11.206 5.851 1.00 45.52 H new ATOM 0 HB3 PRO A 34 9.671 9.788 5.683 1.00 45.52 H new ATOM 0 HG2 PRO A 34 11.685 10.915 3.731 1.00 45.25 H new ATOM 0 HG3 PRO A 34 11.443 9.248 4.217 1.00 45.25 H new ATOM 0 HD2 PRO A 34 10.405 10.248 1.881 1.00 23.32 H new ATOM 0 HD3 PRO A 34 9.628 8.946 2.759 1.00 23.32 H new ATOM 536 N GLY A 35 9.470 13.588 3.248 1.00 73.02 N ATOM 537 CA GLY A 35 9.787 15.012 3.060 1.00 3.20 C ATOM 538 C GLY A 35 8.536 15.890 3.083 1.00 35.21 C ATOM 539 O GLY A 35 8.355 16.759 2.222 1.00 12.33 O ATOM 0 H GLY A 35 9.329 13.080 2.375 1.00 73.02 H new ATOM 0 HA2 GLY A 35 10.471 15.337 3.844 1.00 3.20 H new ATOM 0 HA3 GLY A 35 10.305 15.145 2.110 1.00 3.20 H new ATOM 543 N ASN A 36 7.677 15.664 4.091 1.00 74.32 N ATOM 544 CA ASN A 36 6.394 16.372 4.274 1.00 24.25 C ATOM 545 C ASN A 36 6.103 16.594 5.773 1.00 72.32 C ATOM 546 O ASN A 36 5.030 17.089 6.134 1.00 12.44 O ATOM 547 CB ASN A 36 5.248 15.556 3.621 1.00 11.11 C ATOM 548 CG ASN A 36 5.007 14.192 4.283 1.00 10.50 C ATOM 549 OD1 ASN A 36 5.916 13.570 4.840 1.00 23.41 O ATOM 550 ND2 ASN A 36 3.782 13.711 4.218 1.00 3.44 N ATOM 0 H ASN A 36 7.857 14.971 4.817 1.00 74.32 H new ATOM 0 HA ASN A 36 6.460 17.347 3.791 1.00 24.25 H new ATOM 0 HB2 ASN A 36 4.328 16.139 3.665 1.00 11.11 H new ATOM 0 HB3 ASN A 36 5.478 15.403 2.567 1.00 11.11 H new ATOM 0 HD21 ASN A 36 3.567 12.805 4.634 1.00 3.44 H new ATOM 0 HD22 ASN A 36 3.048 14.245 3.752 1.00 3.44 H new ATOM 557 N GLY A 37 7.073 16.226 6.634 1.00 41.34 N ATOM 558 CA GLY A 37 6.935 16.332 8.089 1.00 73.32 C ATOM 559 C GLY A 37 6.715 14.979 8.761 1.00 4.53 C ATOM 560 O GLY A 37 6.880 14.868 9.974 1.00 3.20 O ATOM 0 H GLY A 37 7.972 15.848 6.334 1.00 41.34 H new ATOM 0 HA2 GLY A 37 7.831 16.796 8.502 1.00 73.32 H new ATOM 0 HA3 GLY A 37 6.098 16.990 8.323 1.00 73.32 H new ATOM 564 N CYS A 38 6.348 13.949 7.969 1.00 64.23 N ATOM 565 CA CYS A 38 6.154 12.572 8.476 1.00 61.10 C ATOM 566 C CYS A 38 7.534 11.875 8.552 1.00 51.04 C ATOM 567 O CYS A 38 8.259 11.904 7.564 1.00 21.12 O ATOM 568 CB CYS A 38 5.183 11.818 7.532 1.00 75.42 C ATOM 569 SG CYS A 38 3.670 12.778 7.191 1.00 12.53 S ATOM 0 H CYS A 38 6.179 14.046 6.968 1.00 64.23 H new ATOM 0 HA CYS A 38 5.716 12.579 9.474 1.00 61.10 H new ATOM 0 HB2 CYS A 38 5.690 11.597 6.593 1.00 75.42 H new ATOM 0 HB3 CYS A 38 4.912 10.862 7.981 1.00 75.42 H new ATOM 0 HG CYS A 38 2.896 12.101 6.395 1.00 12.53 H new ATOM 574 N PRO A 39 7.943 11.291 9.728 1.00 43.32 N ATOM 575 CA PRO A 39 9.296 10.681 9.897 1.00 62.21 C ATOM 576 C PRO A 39 9.582 9.525 8.907 1.00 33.42 C ATOM 577 O PRO A 39 10.673 9.449 8.339 1.00 44.31 O ATOM 578 CB PRO A 39 9.303 10.203 11.378 1.00 30.54 C ATOM 579 CG PRO A 39 7.856 10.125 11.775 1.00 24.31 C ATOM 580 CD PRO A 39 7.148 11.207 10.986 1.00 41.33 C ATOM 0 HA PRO A 39 10.089 11.395 9.676 1.00 62.21 H new ATOM 0 HB2 PRO A 39 9.791 9.233 11.476 1.00 30.54 H new ATOM 0 HB3 PRO A 39 9.849 10.900 12.014 1.00 30.54 H new ATOM 0 HG2 PRO A 39 7.442 9.143 11.549 1.00 24.31 H new ATOM 0 HG3 PRO A 39 7.736 10.282 12.847 1.00 24.31 H new ATOM 0 HD2 PRO A 39 6.109 10.945 10.788 1.00 41.33 H new ATOM 0 HD3 PRO A 39 7.141 12.156 11.522 1.00 41.33 H new ATOM 588 N LYS A 40 8.589 8.645 8.699 1.00 20.31 N ATOM 589 CA LYS A 40 8.701 7.501 7.765 1.00 11.03 C ATOM 590 C LYS A 40 7.843 7.752 6.509 1.00 71.01 C ATOM 591 O LYS A 40 6.984 8.649 6.494 1.00 32.34 O ATOM 592 CB LYS A 40 8.270 6.174 8.460 1.00 51.01 C ATOM 593 CG LYS A 40 9.206 5.696 9.598 1.00 32.04 C ATOM 594 CD LYS A 40 10.636 5.374 9.095 1.00 41.14 C ATOM 595 CE LYS A 40 11.551 4.798 10.192 1.00 34.14 C ATOM 596 NZ LYS A 40 11.680 5.706 11.363 1.00 12.01 N ATOM 0 H LYS A 40 7.686 8.702 9.170 1.00 20.31 H new ATOM 0 HA LYS A 40 9.744 7.405 7.464 1.00 11.03 H new ATOM 0 HB2 LYS A 40 7.267 6.303 8.866 1.00 51.01 H new ATOM 0 HB3 LYS A 40 8.210 5.389 7.706 1.00 51.01 H new ATOM 0 HG2 LYS A 40 9.260 6.466 10.367 1.00 32.04 H new ATOM 0 HG3 LYS A 40 8.780 4.808 10.065 1.00 32.04 H new ATOM 0 HD2 LYS A 40 10.573 4.661 8.273 1.00 41.14 H new ATOM 0 HD3 LYS A 40 11.087 6.283 8.695 1.00 41.14 H new ATOM 0 HE2 LYS A 40 11.155 3.838 10.523 1.00 34.14 H new ATOM 0 HE3 LYS A 40 12.539 4.608 9.773 1.00 34.14 H new ATOM 0 HZ1 LYS A 40 12.332 5.288 12.057 1.00 12.01 H new ATOM 0 HZ2 LYS A 40 12.051 6.626 11.050 1.00 12.01 H new ATOM 0 HZ3 LYS A 40 10.747 5.841 11.802 1.00 12.01 H new ATOM 610 N THR A 41 8.104 6.955 5.452 1.00 74.01 N ATOM 611 CA THR A 41 7.309 6.970 4.220 1.00 14.32 C ATOM 612 C THR A 41 6.108 6.023 4.403 1.00 72.14 C ATOM 613 O THR A 41 6.265 4.876 4.830 1.00 64.34 O ATOM 614 CB THR A 41 8.155 6.594 2.941 1.00 45.23 C ATOM 615 OG1 THR A 41 7.399 6.873 1.752 1.00 21.54 O ATOM 616 CG2 THR A 41 8.622 5.122 2.885 1.00 33.31 C ATOM 0 H THR A 41 8.873 6.285 5.435 1.00 74.01 H new ATOM 0 HA THR A 41 6.958 7.987 4.045 1.00 14.32 H new ATOM 0 HB THR A 41 9.053 7.209 3.005 1.00 45.23 H new ATOM 0 HG1 THR A 41 6.670 7.492 1.966 1.00 21.54 H new ATOM 0 HG21 THR A 41 9.195 4.957 1.973 1.00 33.31 H new ATOM 0 HG22 THR A 41 9.248 4.906 3.751 1.00 33.31 H new ATOM 0 HG23 THR A 41 7.753 4.464 2.892 1.00 33.31 H new ATOM 624 N GLU A 42 4.901 6.525 4.123 1.00 53.35 N ATOM 625 CA GLU A 42 3.646 5.807 4.416 1.00 60.22 C ATOM 626 C GLU A 42 3.017 5.317 3.109 1.00 14.31 C ATOM 627 O GLU A 42 2.684 6.127 2.234 1.00 23.23 O ATOM 628 CB GLU A 42 2.678 6.760 5.165 1.00 53.23 C ATOM 629 CG GLU A 42 3.293 7.468 6.390 1.00 4.51 C ATOM 630 CD GLU A 42 3.697 6.510 7.525 1.00 40.33 C ATOM 631 OE1 GLU A 42 2.811 6.100 8.310 1.00 45.25 O ATOM 632 OE2 GLU A 42 4.897 6.182 7.649 1.00 3.53 O ATOM 0 H GLU A 42 4.761 7.437 3.688 1.00 53.35 H new ATOM 0 HA GLU A 42 3.850 4.942 5.047 1.00 60.22 H new ATOM 0 HB2 GLU A 42 2.321 7.516 4.466 1.00 53.23 H new ATOM 0 HB3 GLU A 42 1.808 6.190 5.490 1.00 53.23 H new ATOM 0 HG2 GLU A 42 4.172 8.028 6.071 1.00 4.51 H new ATOM 0 HG3 GLU A 42 2.576 8.192 6.777 1.00 4.51 H new ATOM 639 N VAL A 43 2.862 3.992 2.976 1.00 1.23 N ATOM 640 CA VAL A 43 2.321 3.375 1.763 1.00 3.12 C ATOM 641 C VAL A 43 0.786 3.292 1.863 1.00 75.24 C ATOM 642 O VAL A 43 0.238 2.443 2.576 1.00 42.20 O ATOM 643 CB VAL A 43 2.956 1.954 1.536 1.00 24.33 C ATOM 644 CG1 VAL A 43 2.459 1.305 0.222 1.00 11.10 C ATOM 645 CG2 VAL A 43 4.502 2.041 1.580 1.00 12.32 C ATOM 0 H VAL A 43 3.108 3.322 3.705 1.00 1.23 H new ATOM 0 HA VAL A 43 2.578 3.992 0.902 1.00 3.12 H new ATOM 0 HB VAL A 43 2.628 1.305 2.348 1.00 24.33 H new ATOM 0 HG11 VAL A 43 2.921 0.325 0.103 1.00 11.10 H new ATOM 0 HG12 VAL A 43 1.375 1.193 0.259 1.00 11.10 H new ATOM 0 HG13 VAL A 43 2.730 1.939 -0.622 1.00 11.10 H new ATOM 0 HG21 VAL A 43 4.927 1.050 1.421 1.00 12.32 H new ATOM 0 HG22 VAL A 43 4.851 2.715 0.798 1.00 12.32 H new ATOM 0 HG23 VAL A 43 4.818 2.420 2.552 1.00 12.32 H new ATOM 655 N VAL A 44 0.117 4.220 1.162 1.00 51.13 N ATOM 656 CA VAL A 44 -1.348 4.302 1.091 1.00 44.52 C ATOM 657 C VAL A 44 -1.796 3.655 -0.227 1.00 74.24 C ATOM 658 O VAL A 44 -1.595 4.228 -1.295 1.00 5.33 O ATOM 659 CB VAL A 44 -1.816 5.817 1.128 1.00 23.31 C ATOM 660 CG1 VAL A 44 -3.355 5.951 1.070 1.00 55.24 C ATOM 661 CG2 VAL A 44 -1.227 6.553 2.356 1.00 74.05 C ATOM 0 H VAL A 44 0.587 4.945 0.620 1.00 51.13 H new ATOM 0 HA VAL A 44 -1.792 3.785 1.942 1.00 44.52 H new ATOM 0 HB VAL A 44 -1.424 6.298 0.232 1.00 23.31 H new ATOM 0 HG11 VAL A 44 -3.630 7.005 1.098 1.00 55.24 H new ATOM 0 HG12 VAL A 44 -3.725 5.504 0.147 1.00 55.24 H new ATOM 0 HG13 VAL A 44 -3.797 5.438 1.924 1.00 55.24 H new ATOM 0 HG21 VAL A 44 -1.565 7.589 2.355 1.00 74.05 H new ATOM 0 HG22 VAL A 44 -1.563 6.063 3.270 1.00 74.05 H new ATOM 0 HG23 VAL A 44 -0.138 6.526 2.309 1.00 74.05 H new ATOM 671 N ILE A 45 -2.396 2.467 -0.157 1.00 71.41 N ATOM 672 CA ILE A 45 -2.843 1.748 -1.360 1.00 5.01 C ATOM 673 C ILE A 45 -4.370 1.876 -1.494 1.00 32.43 C ATOM 674 O ILE A 45 -5.103 1.705 -0.517 1.00 22.33 O ATOM 675 CB ILE A 45 -2.417 0.233 -1.325 1.00 52.22 C ATOM 676 CG1 ILE A 45 -0.874 0.109 -1.150 1.00 21.24 C ATOM 677 CG2 ILE A 45 -2.895 -0.512 -2.599 1.00 64.15 C ATOM 678 CD1 ILE A 45 -0.350 -1.308 -1.043 1.00 22.23 C ATOM 0 H ILE A 45 -2.586 1.978 0.718 1.00 71.41 H new ATOM 0 HA ILE A 45 -2.361 2.198 -2.228 1.00 5.01 H new ATOM 0 HB ILE A 45 -2.899 -0.239 -0.469 1.00 52.22 H new ATOM 0 HG12 ILE A 45 -0.388 0.596 -1.995 1.00 21.24 H new ATOM 0 HG13 ILE A 45 -0.581 0.657 -0.254 1.00 21.24 H new ATOM 0 HG21 ILE A 45 -2.587 -1.556 -2.547 1.00 64.15 H new ATOM 0 HG22 ILE A 45 -3.982 -0.457 -2.666 1.00 64.15 H new ATOM 0 HG23 ILE A 45 -2.453 -0.047 -3.480 1.00 64.15 H new ATOM 0 HD11 ILE A 45 0.733 -1.287 -0.924 1.00 22.23 H new ATOM 0 HD12 ILE A 45 -0.801 -1.798 -0.180 1.00 22.23 H new ATOM 0 HD13 ILE A 45 -0.605 -1.860 -1.948 1.00 22.23 H new ATOM 690 N TRP A 46 -4.820 2.204 -2.703 1.00 72.10 N ATOM 691 CA TRP A 46 -6.235 2.285 -3.070 1.00 71.33 C ATOM 692 C TRP A 46 -6.602 1.025 -3.872 1.00 12.12 C ATOM 693 O TRP A 46 -5.877 0.650 -4.813 1.00 12.25 O ATOM 694 CB TRP A 46 -6.459 3.566 -3.911 1.00 43.42 C ATOM 695 CG TRP A 46 -6.459 4.850 -3.108 1.00 32.54 C ATOM 696 CD1 TRP A 46 -5.376 5.513 -2.584 1.00 62.14 C ATOM 697 CD2 TRP A 46 -7.607 5.655 -2.801 1.00 32.10 C ATOM 698 NE1 TRP A 46 -5.794 6.651 -1.932 1.00 22.55 N ATOM 699 CE2 TRP A 46 -7.156 6.765 -2.064 1.00 44.21 C ATOM 700 CE3 TRP A 46 -8.977 5.534 -3.070 1.00 52.21 C ATOM 701 CZ2 TRP A 46 -8.027 7.746 -1.596 1.00 32.21 C ATOM 702 CZ3 TRP A 46 -9.840 6.511 -2.608 1.00 13.21 C ATOM 703 CH2 TRP A 46 -9.363 7.607 -1.878 1.00 74.22 C ATOM 0 H TRP A 46 -4.194 2.427 -3.477 1.00 72.10 H new ATOM 0 HA TRP A 46 -6.869 2.337 -2.185 1.00 71.33 H new ATOM 0 HB2 TRP A 46 -5.680 3.627 -4.671 1.00 43.42 H new ATOM 0 HB3 TRP A 46 -7.411 3.480 -4.435 1.00 43.42 H new ATOM 0 HD1 TRP A 46 -4.349 5.190 -2.671 1.00 62.14 H new ATOM 0 HE1 TRP A 46 -5.190 7.304 -1.432 1.00 22.55 H new ATOM 0 HE3 TRP A 46 -9.353 4.690 -3.630 1.00 52.21 H new ATOM 0 HZ2 TRP A 46 -7.662 8.590 -1.029 1.00 32.21 H new ATOM 0 HZ3 TRP A 46 -10.897 6.428 -2.813 1.00 13.21 H new ATOM 0 HH2 TRP A 46 -10.059 8.356 -1.531 1.00 74.22 H new ATOM 714 N THR A 47 -7.696 0.361 -3.473 1.00 65.55 N ATOM 715 CA THR A 47 -8.226 -0.822 -4.172 1.00 33.30 C ATOM 716 C THR A 47 -9.188 -0.396 -5.306 1.00 73.12 C ATOM 717 O THR A 47 -9.450 0.805 -5.489 1.00 53.11 O ATOM 718 CB THR A 47 -8.950 -1.767 -3.160 1.00 34.15 C ATOM 719 OG1 THR A 47 -10.004 -1.053 -2.506 1.00 51.11 O ATOM 720 CG2 THR A 47 -7.975 -2.331 -2.108 1.00 61.52 C ATOM 0 H THR A 47 -8.241 0.629 -2.654 1.00 65.55 H new ATOM 0 HA THR A 47 -7.394 -1.366 -4.619 1.00 33.30 H new ATOM 0 HB THR A 47 -9.360 -2.607 -3.720 1.00 34.15 H new ATOM 0 HG1 THR A 47 -9.623 -0.456 -1.829 1.00 51.11 H new ATOM 0 HG21 THR A 47 -8.516 -2.983 -1.423 1.00 61.52 H new ATOM 0 HG22 THR A 47 -7.191 -2.900 -2.607 1.00 61.52 H new ATOM 0 HG23 THR A 47 -7.527 -1.509 -1.549 1.00 61.52 H new ATOM 728 N LYS A 48 -9.694 -1.390 -6.069 1.00 63.10 N ATOM 729 CA LYS A 48 -10.642 -1.151 -7.188 1.00 72.33 C ATOM 730 C LYS A 48 -12.023 -0.745 -6.653 1.00 24.33 C ATOM 731 O LYS A 48 -12.801 -0.081 -7.348 1.00 23.43 O ATOM 732 CB LYS A 48 -10.781 -2.404 -8.086 1.00 20.02 C ATOM 733 CG LYS A 48 -9.459 -2.942 -8.681 1.00 42.33 C ATOM 734 CD LYS A 48 -9.683 -4.136 -9.644 1.00 11.11 C ATOM 735 CE LYS A 48 -10.585 -5.222 -9.035 1.00 21.00 C ATOM 736 NZ LYS A 48 -10.717 -6.403 -9.925 1.00 43.44 N ATOM 0 H LYS A 48 -9.461 -2.374 -5.931 1.00 63.10 H new ATOM 0 HA LYS A 48 -10.237 -0.337 -7.789 1.00 72.33 H new ATOM 0 HB2 LYS A 48 -11.247 -3.198 -7.503 1.00 20.02 H new ATOM 0 HB3 LYS A 48 -11.460 -2.169 -8.906 1.00 20.02 H new ATOM 0 HG2 LYS A 48 -8.952 -2.139 -9.215 1.00 42.33 H new ATOM 0 HG3 LYS A 48 -8.799 -3.252 -7.871 1.00 42.33 H new ATOM 0 HD2 LYS A 48 -10.131 -3.773 -10.569 1.00 11.11 H new ATOM 0 HD3 LYS A 48 -8.719 -4.573 -9.906 1.00 11.11 H new ATOM 0 HE2 LYS A 48 -10.175 -5.536 -8.075 1.00 21.00 H new ATOM 0 HE3 LYS A 48 -11.573 -4.804 -8.839 1.00 21.00 H new ATOM 0 HZ1 LYS A 48 -11.676 -6.797 -9.839 1.00 43.44 H new ATOM 0 HZ2 LYS A 48 -10.547 -6.116 -10.910 1.00 43.44 H new ATOM 0 HZ3 LYS A 48 -10.020 -7.125 -9.650 1.00 43.44 H new ATOM 750 N MET A 49 -12.302 -1.157 -5.400 1.00 4.35 N ATOM 751 CA MET A 49 -13.490 -0.736 -4.635 1.00 74.10 C ATOM 752 C MET A 49 -13.294 0.688 -4.068 1.00 1.25 C ATOM 753 O MET A 49 -14.191 1.218 -3.406 1.00 33.11 O ATOM 754 CB MET A 49 -13.766 -1.739 -3.477 1.00 61.55 C ATOM 755 CG MET A 49 -13.969 -3.201 -3.926 1.00 73.32 C ATOM 756 SD MET A 49 -12.432 -4.030 -4.408 1.00 42.42 S ATOM 757 CE MET A 49 -11.628 -4.264 -2.822 1.00 32.53 C ATOM 0 H MET A 49 -11.700 -1.800 -4.885 1.00 4.35 H new ATOM 0 HA MET A 49 -14.348 -0.727 -5.307 1.00 74.10 H new ATOM 0 HB2 MET A 49 -12.933 -1.701 -2.775 1.00 61.55 H new ATOM 0 HB3 MET A 49 -14.654 -1.413 -2.936 1.00 61.55 H new ATOM 0 HG2 MET A 49 -14.435 -3.760 -3.115 1.00 73.32 H new ATOM 0 HG3 MET A 49 -14.662 -3.221 -4.767 1.00 73.32 H new ATOM 0 HE1 MET A 49 -10.876 -5.049 -2.907 1.00 32.53 H new ATOM 0 HE2 MET A 49 -11.149 -3.334 -2.516 1.00 32.53 H new ATOM 0 HE3 MET A 49 -12.370 -4.552 -2.077 1.00 32.53 H new ATOM 767 N LYS A 50 -12.085 1.262 -4.313 1.00 11.33 N ATOM 768 CA LYS A 50 -11.653 2.596 -3.832 1.00 22.35 C ATOM 769 C LYS A 50 -11.460 2.591 -2.305 1.00 3.15 C ATOM 770 O LYS A 50 -11.308 3.648 -1.694 1.00 4.21 O ATOM 771 CB LYS A 50 -12.597 3.767 -4.314 1.00 51.42 C ATOM 772 CG LYS A 50 -12.374 4.243 -5.776 1.00 33.11 C ATOM 773 CD LYS A 50 -12.641 3.151 -6.837 1.00 52.50 C ATOM 774 CE LYS A 50 -12.387 3.634 -8.271 1.00 51.14 C ATOM 775 NZ LYS A 50 -12.668 2.576 -9.275 1.00 12.33 N ATOM 0 H LYS A 50 -11.367 0.794 -4.866 1.00 11.33 H new ATOM 0 HA LYS A 50 -10.686 2.801 -4.291 1.00 22.35 H new ATOM 0 HB2 LYS A 50 -13.632 3.443 -4.209 1.00 51.42 H new ATOM 0 HB3 LYS A 50 -12.461 4.619 -3.648 1.00 51.42 H new ATOM 0 HG2 LYS A 50 -13.025 5.095 -5.974 1.00 33.11 H new ATOM 0 HG3 LYS A 50 -11.348 4.595 -5.881 1.00 33.11 H new ATOM 0 HD2 LYS A 50 -12.006 2.290 -6.632 1.00 52.50 H new ATOM 0 HD3 LYS A 50 -13.674 2.813 -6.751 1.00 52.50 H new ATOM 0 HE2 LYS A 50 -13.012 4.503 -8.476 1.00 51.14 H new ATOM 0 HE3 LYS A 50 -11.350 3.957 -8.366 1.00 51.14 H new ATOM 0 HZ1 LYS A 50 -11.883 2.526 -9.955 1.00 12.33 H new ATOM 0 HZ2 LYS A 50 -12.769 1.659 -8.794 1.00 12.33 H new ATOM 0 HZ3 LYS A 50 -13.549 2.801 -9.779 1.00 12.33 H new ATOM 789 N LYS A 51 -11.401 1.378 -1.707 1.00 72.13 N ATOM 790 CA LYS A 51 -11.212 1.196 -0.265 1.00 75.31 C ATOM 791 C LYS A 51 -9.729 1.461 0.054 1.00 50.34 C ATOM 792 O LYS A 51 -8.831 0.937 -0.626 1.00 15.43 O ATOM 793 CB LYS A 51 -11.687 -0.241 0.174 1.00 23.21 C ATOM 794 CG LYS A 51 -11.790 -0.483 1.712 1.00 33.42 C ATOM 795 CD LYS A 51 -10.443 -0.833 2.395 1.00 33.14 C ATOM 796 CE LYS A 51 -10.529 -0.856 3.932 1.00 44.54 C ATOM 797 NZ LYS A 51 -11.479 -1.879 4.444 1.00 23.14 N ATOM 0 H LYS A 51 -11.484 0.501 -2.221 1.00 72.13 H new ATOM 0 HA LYS A 51 -11.820 1.899 0.304 1.00 75.31 H new ATOM 0 HB2 LYS A 51 -12.664 -0.432 -0.271 1.00 23.21 H new ATOM 0 HB3 LYS A 51 -10.998 -0.974 -0.245 1.00 23.21 H new ATOM 0 HG2 LYS A 51 -12.201 0.411 2.182 1.00 33.42 H new ATOM 0 HG3 LYS A 51 -12.497 -1.292 1.894 1.00 33.42 H new ATOM 0 HD2 LYS A 51 -10.107 -1.808 2.042 1.00 33.14 H new ATOM 0 HD3 LYS A 51 -9.689 -0.107 2.091 1.00 33.14 H new ATOM 0 HE2 LYS A 51 -9.538 -1.050 4.343 1.00 44.54 H new ATOM 0 HE3 LYS A 51 -10.835 0.127 4.288 1.00 44.54 H new ATOM 0 HZ1 LYS A 51 -11.495 -1.848 5.483 1.00 23.14 H new ATOM 0 HZ2 LYS A 51 -12.432 -1.682 4.077 1.00 23.14 H new ATOM 0 HZ3 LYS A 51 -11.175 -2.823 4.130 1.00 23.14 H new ATOM 811 N VAL A 52 -9.503 2.282 1.086 1.00 53.32 N ATOM 812 CA VAL A 52 -8.172 2.771 1.463 1.00 34.31 C ATOM 813 C VAL A 52 -7.548 1.831 2.511 1.00 33.01 C ATOM 814 O VAL A 52 -8.128 1.619 3.580 1.00 74.52 O ATOM 815 CB VAL A 52 -8.245 4.237 2.038 1.00 62.31 C ATOM 816 CG1 VAL A 52 -6.835 4.768 2.351 1.00 3.21 C ATOM 817 CG2 VAL A 52 -8.993 5.185 1.065 1.00 12.32 C ATOM 0 H VAL A 52 -10.248 2.630 1.690 1.00 53.32 H new ATOM 0 HA VAL A 52 -7.550 2.787 0.568 1.00 34.31 H new ATOM 0 HB VAL A 52 -8.812 4.206 2.969 1.00 62.31 H new ATOM 0 HG11 VAL A 52 -6.907 5.781 2.747 1.00 3.21 H new ATOM 0 HG12 VAL A 52 -6.359 4.123 3.090 1.00 3.21 H new ATOM 0 HG13 VAL A 52 -6.239 4.777 1.439 1.00 3.21 H new ATOM 0 HG21 VAL A 52 -9.027 6.189 1.489 1.00 12.32 H new ATOM 0 HG22 VAL A 52 -8.469 5.212 0.109 1.00 12.32 H new ATOM 0 HG23 VAL A 52 -10.009 4.821 0.912 1.00 12.32 H new ATOM 827 N ILE A 53 -6.377 1.264 2.184 1.00 25.14 N ATOM 828 CA ILE A 53 -5.599 0.412 3.103 1.00 74.03 C ATOM 829 C ILE A 53 -4.224 1.067 3.344 1.00 21.01 C ATOM 830 O ILE A 53 -3.586 1.553 2.405 1.00 50.01 O ATOM 831 CB ILE A 53 -5.433 -1.076 2.573 1.00 63.22 C ATOM 832 CG1 ILE A 53 -4.767 -1.140 1.157 1.00 4.41 C ATOM 833 CG2 ILE A 53 -6.795 -1.817 2.568 1.00 0.11 C ATOM 834 CD1 ILE A 53 -4.463 -2.541 0.646 1.00 70.22 C ATOM 0 H ILE A 53 -5.939 1.383 1.271 1.00 25.14 H new ATOM 0 HA ILE A 53 -6.148 0.335 4.041 1.00 74.03 H new ATOM 0 HB ILE A 53 -4.760 -1.581 3.266 1.00 63.22 H new ATOM 0 HG12 ILE A 53 -5.423 -0.644 0.442 1.00 4.41 H new ATOM 0 HG13 ILE A 53 -3.838 -0.571 1.184 1.00 4.41 H new ATOM 0 HG21 ILE A 53 -6.655 -2.834 2.201 1.00 0.11 H new ATOM 0 HG22 ILE A 53 -7.196 -1.849 3.581 1.00 0.11 H new ATOM 0 HG23 ILE A 53 -7.494 -1.290 1.918 1.00 0.11 H new ATOM 0 HD11 ILE A 53 -4.004 -2.477 -0.341 1.00 70.22 H new ATOM 0 HD12 ILE A 53 -3.778 -3.038 1.333 1.00 70.22 H new ATOM 0 HD13 ILE A 53 -5.389 -3.113 0.579 1.00 70.22 H new ATOM 846 N CYS A 54 -3.808 1.121 4.614 1.00 74.04 N ATOM 847 CA CYS A 54 -2.523 1.709 5.033 1.00 34.40 C ATOM 848 C CYS A 54 -1.585 0.597 5.527 1.00 45.14 C ATOM 849 O CYS A 54 -1.983 -0.221 6.362 1.00 43.34 O ATOM 850 CB CYS A 54 -2.763 2.755 6.151 1.00 54.21 C ATOM 851 SG CYS A 54 -1.240 3.497 6.845 1.00 0.22 S ATOM 0 H CYS A 54 -4.357 0.755 5.391 1.00 74.04 H new ATOM 0 HA CYS A 54 -2.057 2.210 4.184 1.00 34.40 H new ATOM 0 HB2 CYS A 54 -3.391 3.553 5.755 1.00 54.21 H new ATOM 0 HB3 CYS A 54 -3.321 2.282 6.959 1.00 54.21 H new ATOM 856 N VAL A 55 -0.368 0.537 4.951 1.00 2.23 N ATOM 857 CA VAL A 55 0.726 -0.352 5.406 1.00 30.20 C ATOM 858 C VAL A 55 2.054 0.424 5.392 1.00 52.24 C ATOM 859 O VAL A 55 2.157 1.509 4.807 1.00 73.43 O ATOM 860 CB VAL A 55 0.866 -1.671 4.533 1.00 4.03 C ATOM 861 CG1 VAL A 55 -0.349 -2.607 4.723 1.00 34.14 C ATOM 862 CG2 VAL A 55 1.094 -1.347 3.031 1.00 24.41 C ATOM 0 H VAL A 55 -0.111 1.110 4.147 1.00 2.23 H new ATOM 0 HA VAL A 55 0.477 -0.672 6.418 1.00 30.20 H new ATOM 0 HB VAL A 55 1.750 -2.198 4.891 1.00 4.03 H new ATOM 0 HG11 VAL A 55 -0.220 -3.500 4.111 1.00 34.14 H new ATOM 0 HG12 VAL A 55 -0.427 -2.894 5.772 1.00 34.14 H new ATOM 0 HG13 VAL A 55 -1.259 -2.088 4.421 1.00 34.14 H new ATOM 0 HG21 VAL A 55 1.185 -2.276 2.468 1.00 24.41 H new ATOM 0 HG22 VAL A 55 0.249 -0.773 2.650 1.00 24.41 H new ATOM 0 HG23 VAL A 55 2.008 -0.764 2.919 1.00 24.41 H new ATOM 872 N ASN A 56 3.050 -0.143 6.079 1.00 41.20 N ATOM 873 CA ASN A 56 4.429 0.384 6.114 1.00 32.10 C ATOM 874 C ASN A 56 5.222 -0.123 4.886 1.00 34.53 C ATOM 875 O ASN A 56 4.817 -1.123 4.276 1.00 53.21 O ATOM 876 CB ASN A 56 5.122 -0.054 7.436 1.00 13.05 C ATOM 877 CG ASN A 56 4.469 0.565 8.673 1.00 12.42 C ATOM 878 OD1 ASN A 56 3.590 -0.035 9.296 1.00 32.11 O ATOM 879 ND2 ASN A 56 4.866 1.784 9.020 1.00 64.42 N ATOM 0 H ASN A 56 2.926 -0.990 6.634 1.00 41.20 H new ATOM 0 HA ASN A 56 4.402 1.473 6.077 1.00 32.10 H new ATOM 0 HB2 ASN A 56 5.089 -1.140 7.517 1.00 13.05 H new ATOM 0 HB3 ASN A 56 6.173 0.231 7.403 1.00 13.05 H new ATOM 0 HD21 ASN A 56 4.441 2.250 9.822 1.00 64.42 H new ATOM 0 HD22 ASN A 56 5.596 2.254 8.485 1.00 64.42 H new ATOM 886 N PRO A 57 6.378 0.535 4.506 1.00 11.21 N ATOM 887 CA PRO A 57 7.240 0.073 3.372 1.00 64.15 C ATOM 888 C PRO A 57 7.860 -1.317 3.622 1.00 35.42 C ATOM 889 O PRO A 57 8.304 -1.989 2.686 1.00 41.34 O ATOM 890 CB PRO A 57 8.337 1.172 3.278 1.00 72.43 C ATOM 891 CG PRO A 57 8.367 1.786 4.646 1.00 13.01 C ATOM 892 CD PRO A 57 6.927 1.786 5.107 1.00 12.22 C ATOM 0 HA PRO A 57 6.670 -0.049 2.451 1.00 64.15 H new ATOM 0 HB2 PRO A 57 9.305 0.746 3.012 1.00 72.43 H new ATOM 0 HB3 PRO A 57 8.094 1.912 2.515 1.00 72.43 H new ATOM 0 HG2 PRO A 57 8.998 1.210 5.323 1.00 13.01 H new ATOM 0 HG3 PRO A 57 8.772 2.798 4.616 1.00 13.01 H new ATOM 0 HD2 PRO A 57 6.852 1.777 6.194 1.00 12.22 H new ATOM 0 HD3 PRO A 57 6.392 2.669 4.758 1.00 12.22 H new ATOM 900 N ARG A 58 7.871 -1.731 4.903 1.00 75.35 N ATOM 901 CA ARG A 58 8.486 -2.986 5.350 1.00 2.32 C ATOM 902 C ARG A 58 7.406 -4.085 5.546 1.00 24.32 C ATOM 903 O ARG A 58 7.606 -5.036 6.315 1.00 32.11 O ATOM 904 CB ARG A 58 9.296 -2.729 6.665 1.00 44.21 C ATOM 905 CG ARG A 58 10.225 -1.485 6.642 1.00 1.14 C ATOM 906 CD ARG A 58 11.166 -1.433 5.423 1.00 52.33 C ATOM 907 NE ARG A 58 12.055 -2.602 5.329 1.00 21.23 N ATOM 908 CZ ARG A 58 12.759 -2.948 4.231 1.00 74.01 C ATOM 909 NH1 ARG A 58 12.685 -2.219 3.114 1.00 3.14 N ATOM 910 NH2 ARG A 58 13.549 -4.016 4.255 1.00 55.33 N ATOM 0 H ARG A 58 7.448 -1.195 5.661 1.00 75.35 H new ATOM 0 HA ARG A 58 9.175 -3.346 4.586 1.00 2.32 H new ATOM 0 HB2 ARG A 58 8.592 -2.621 7.490 1.00 44.21 H new ATOM 0 HB3 ARG A 58 9.902 -3.610 6.877 1.00 44.21 H new ATOM 0 HG2 ARG A 58 9.611 -0.585 6.654 1.00 1.14 H new ATOM 0 HG3 ARG A 58 10.824 -1.474 7.552 1.00 1.14 H new ATOM 0 HD2 ARG A 58 10.569 -1.364 4.514 1.00 52.33 H new ATOM 0 HD3 ARG A 58 11.771 -0.528 5.477 1.00 52.33 H new ATOM 0 HE ARG A 58 12.146 -3.194 6.154 1.00 21.23 H new ATOM 0 HH11 ARG A 58 12.091 -1.390 3.084 1.00 3.14 H new ATOM 0 HH12 ARG A 58 13.222 -2.491 2.291 1.00 3.14 H new ATOM 0 HH21 ARG A 58 13.624 -4.576 5.104 1.00 55.33 H new ATOM 0 HH22 ARG A 58 14.080 -4.276 3.424 1.00 55.33 H new ATOM 924 N ALA A 59 6.269 -3.958 4.825 1.00 24.23 N ATOM 925 CA ALA A 59 5.202 -4.985 4.820 1.00 31.12 C ATOM 926 C ALA A 59 5.571 -6.142 3.855 1.00 1.22 C ATOM 927 O ALA A 59 6.031 -5.899 2.734 1.00 43.44 O ATOM 928 CB ALA A 59 3.842 -4.349 4.466 1.00 31.12 C ATOM 0 H ALA A 59 6.066 -3.150 4.236 1.00 24.23 H new ATOM 0 HA ALA A 59 5.112 -5.409 5.820 1.00 31.12 H new ATOM 0 HB1 ALA A 59 3.069 -5.118 4.467 1.00 31.12 H new ATOM 0 HB2 ALA A 59 3.595 -3.585 5.203 1.00 31.12 H new ATOM 0 HB3 ALA A 59 3.900 -3.894 3.477 1.00 31.12 H new ATOM 934 N LYS A 60 5.347 -7.394 4.318 1.00 53.42 N ATOM 935 CA LYS A 60 5.771 -8.628 3.612 1.00 10.32 C ATOM 936 C LYS A 60 5.102 -8.785 2.232 1.00 13.13 C ATOM 937 O LYS A 60 5.781 -9.032 1.230 1.00 3.32 O ATOM 938 CB LYS A 60 5.462 -9.880 4.481 1.00 42.54 C ATOM 939 CG LYS A 60 6.307 -9.999 5.764 1.00 1.54 C ATOM 940 CD LYS A 60 6.032 -11.314 6.535 1.00 3.25 C ATOM 941 CE LYS A 60 7.015 -11.539 7.691 1.00 22.34 C ATOM 942 NZ LYS A 60 6.775 -12.836 8.379 1.00 1.13 N ATOM 0 H LYS A 60 4.864 -7.578 5.197 1.00 53.42 H new ATOM 0 HA LYS A 60 6.845 -8.540 3.449 1.00 10.32 H new ATOM 0 HB2 LYS A 60 4.408 -9.862 4.757 1.00 42.54 H new ATOM 0 HB3 LYS A 60 5.618 -10.773 3.876 1.00 42.54 H new ATOM 0 HG2 LYS A 60 7.365 -9.948 5.505 1.00 1.54 H new ATOM 0 HG3 LYS A 60 6.097 -9.150 6.414 1.00 1.54 H new ATOM 0 HD2 LYS A 60 5.015 -11.295 6.927 1.00 3.25 H new ATOM 0 HD3 LYS A 60 6.092 -12.155 5.844 1.00 3.25 H new ATOM 0 HE2 LYS A 60 8.036 -11.514 7.310 1.00 22.34 H new ATOM 0 HE3 LYS A 60 6.923 -10.724 8.409 1.00 22.34 H new ATOM 0 HZ1 LYS A 60 7.460 -12.950 9.154 1.00 1.13 H new ATOM 0 HZ2 LYS A 60 5.810 -12.851 8.765 1.00 1.13 H new ATOM 0 HZ3 LYS A 60 6.888 -13.615 7.700 1.00 1.13 H new ATOM 956 N TRP A 61 3.766 -8.654 2.198 1.00 32.20 N ATOM 957 CA TRP A 61 2.972 -8.848 0.967 1.00 52.13 C ATOM 958 C TRP A 61 3.285 -7.742 -0.075 1.00 15.33 C ATOM 959 O TRP A 61 3.210 -7.980 -1.282 1.00 63.20 O ATOM 960 CB TRP A 61 1.451 -8.901 1.298 1.00 34.53 C ATOM 961 CG TRP A 61 0.841 -7.585 1.756 1.00 54.45 C ATOM 962 CD1 TRP A 61 0.908 -7.010 3.000 1.00 61.31 C ATOM 963 CD2 TRP A 61 0.055 -6.693 0.951 1.00 40.14 C ATOM 964 NE1 TRP A 61 0.223 -5.817 3.002 1.00 63.13 N ATOM 965 CE2 TRP A 61 -0.310 -5.605 1.758 1.00 71.30 C ATOM 966 CE3 TRP A 61 -0.366 -6.720 -0.382 1.00 13.10 C ATOM 967 CZ2 TRP A 61 -1.082 -4.550 1.276 1.00 2.31 C ATOM 968 CZ3 TRP A 61 -1.130 -5.678 -0.857 1.00 61.42 C ATOM 969 CH2 TRP A 61 -1.484 -4.604 -0.030 1.00 61.01 C ATOM 0 H TRP A 61 3.206 -8.412 3.016 1.00 32.20 H new ATOM 0 HA TRP A 61 3.252 -9.804 0.526 1.00 52.13 H new ATOM 0 HB2 TRP A 61 0.915 -9.243 0.413 1.00 34.53 H new ATOM 0 HB3 TRP A 61 1.291 -9.647 2.076 1.00 34.53 H new ATOM 0 HD1 TRP A 61 1.422 -7.431 3.851 1.00 61.31 H new ATOM 0 HE1 TRP A 61 0.127 -5.191 3.801 1.00 63.13 H new ATOM 0 HE3 TRP A 61 -0.097 -7.543 -1.027 1.00 13.10 H new ATOM 0 HZ2 TRP A 61 -1.353 -3.719 1.911 1.00 2.31 H new ATOM 0 HZ3 TRP A 61 -1.462 -5.689 -1.885 1.00 61.42 H new ATOM 0 HH2 TRP A 61 -2.086 -3.803 -0.432 1.00 61.01 H new ATOM 980 N LEU A 62 3.674 -6.550 0.435 1.00 35.53 N ATOM 981 CA LEU A 62 4.031 -5.372 -0.384 1.00 63.12 C ATOM 982 C LEU A 62 5.328 -5.608 -1.188 1.00 43.12 C ATOM 983 O LEU A 62 5.479 -5.060 -2.273 1.00 31.01 O ATOM 984 CB LEU A 62 4.209 -4.135 0.528 1.00 24.34 C ATOM 985 CG LEU A 62 4.613 -2.793 -0.180 1.00 51.32 C ATOM 986 CD1 LEU A 62 3.483 -2.248 -1.074 1.00 44.22 C ATOM 987 CD2 LEU A 62 5.072 -1.741 0.842 1.00 25.12 C ATOM 0 H LEU A 62 3.749 -6.379 1.438 1.00 35.53 H new ATOM 0 HA LEU A 62 3.220 -5.201 -1.092 1.00 63.12 H new ATOM 0 HB2 LEU A 62 3.275 -3.970 1.064 1.00 24.34 H new ATOM 0 HB3 LEU A 62 4.968 -4.368 1.275 1.00 24.34 H new ATOM 0 HG LEU A 62 5.457 -3.017 -0.833 1.00 51.32 H new ATOM 0 HD11 LEU A 62 3.806 -1.319 -1.544 1.00 44.22 H new ATOM 0 HD12 LEU A 62 3.244 -2.980 -1.845 1.00 44.22 H new ATOM 0 HD13 LEU A 62 2.598 -2.059 -0.467 1.00 44.22 H new ATOM 0 HD21 LEU A 62 5.345 -0.823 0.322 1.00 25.12 H new ATOM 0 HD22 LEU A 62 4.261 -1.535 1.541 1.00 25.12 H new ATOM 0 HD23 LEU A 62 5.936 -2.118 1.390 1.00 25.12 H new ATOM 999 N GLN A 63 6.245 -6.437 -0.635 1.00 24.42 N ATOM 1000 CA GLN A 63 7.549 -6.777 -1.276 1.00 3.32 C ATOM 1001 C GLN A 63 7.354 -7.324 -2.711 1.00 44.32 C ATOM 1002 O GLN A 63 8.133 -7.017 -3.625 1.00 61.22 O ATOM 1003 CB GLN A 63 8.299 -7.826 -0.416 1.00 11.40 C ATOM 1004 CG GLN A 63 8.734 -7.334 0.987 1.00 33.03 C ATOM 1005 CD GLN A 63 9.264 -8.450 1.906 1.00 64.42 C ATOM 1006 OE1 GLN A 63 10.169 -8.233 2.718 1.00 70.34 O ATOM 1007 NE2 GLN A 63 8.676 -9.640 1.832 1.00 14.22 N ATOM 0 H GLN A 63 6.107 -6.891 0.268 1.00 24.42 H new ATOM 0 HA GLN A 63 8.138 -5.862 -1.341 1.00 3.32 H new ATOM 0 HB2 GLN A 63 7.658 -8.700 -0.295 1.00 11.40 H new ATOM 0 HB3 GLN A 63 9.185 -8.153 -0.960 1.00 11.40 H new ATOM 0 HG2 GLN A 63 9.508 -6.575 0.871 1.00 33.03 H new ATOM 0 HG3 GLN A 63 7.885 -6.852 1.471 1.00 33.03 H new ATOM 0 HE21 GLN A 63 7.930 -9.799 1.154 1.00 14.22 H new ATOM 0 HE22 GLN A 63 8.971 -10.394 2.453 1.00 14.22 H new ATOM 1016 N ARG A 64 6.262 -8.085 -2.887 1.00 13.21 N ATOM 1017 CA ARG A 64 5.880 -8.674 -4.181 1.00 65.12 C ATOM 1018 C ARG A 64 5.481 -7.555 -5.162 1.00 65.44 C ATOM 1019 O ARG A 64 5.885 -7.557 -6.323 1.00 30.21 O ATOM 1020 CB ARG A 64 4.708 -9.672 -3.999 1.00 14.10 C ATOM 1021 CG ARG A 64 4.999 -10.904 -3.096 1.00 20.35 C ATOM 1022 CD ARG A 64 5.979 -11.924 -3.714 1.00 44.24 C ATOM 1023 NE ARG A 64 7.381 -11.454 -3.782 1.00 73.30 N ATOM 1024 CZ ARG A 64 8.370 -12.086 -4.445 1.00 43.44 C ATOM 1025 NH1 ARG A 64 8.138 -13.216 -5.110 1.00 34.44 N ATOM 1026 NH2 ARG A 64 9.596 -11.587 -4.445 1.00 12.03 N ATOM 0 H ARG A 64 5.615 -8.310 -2.131 1.00 13.21 H new ATOM 0 HA ARG A 64 6.733 -9.218 -4.587 1.00 65.12 H new ATOM 0 HB2 ARG A 64 3.858 -9.132 -3.581 1.00 14.10 H new ATOM 0 HB3 ARG A 64 4.405 -10.030 -4.983 1.00 14.10 H new ATOM 0 HG2 ARG A 64 5.405 -10.556 -2.146 1.00 20.35 H new ATOM 0 HG3 ARG A 64 4.058 -11.409 -2.875 1.00 20.35 H new ATOM 0 HD2 ARG A 64 5.944 -12.844 -3.131 1.00 44.24 H new ATOM 0 HD3 ARG A 64 5.641 -12.172 -4.720 1.00 44.24 H new ATOM 0 HE ARG A 64 7.615 -10.590 -3.292 1.00 73.30 H new ATOM 0 HH11 ARG A 64 7.200 -13.617 -5.123 1.00 34.44 H new ATOM 0 HH12 ARG A 64 8.898 -13.681 -5.606 1.00 34.44 H new ATOM 0 HH21 ARG A 64 9.795 -10.722 -3.942 1.00 12.03 H new ATOM 0 HH22 ARG A 64 10.342 -12.068 -4.948 1.00 12.03 H new ATOM 1040 N LEU A 65 4.721 -6.577 -4.632 1.00 14.12 N ATOM 1041 CA LEU A 65 4.235 -5.397 -5.381 1.00 23.24 C ATOM 1042 C LEU A 65 5.416 -4.474 -5.760 1.00 63.55 C ATOM 1043 O LEU A 65 5.396 -3.836 -6.819 1.00 40.30 O ATOM 1044 CB LEU A 65 3.164 -4.615 -4.551 1.00 53.12 C ATOM 1045 CG LEU A 65 1.691 -5.165 -4.555 1.00 12.34 C ATOM 1046 CD1 LEU A 65 1.561 -6.578 -3.933 1.00 42.32 C ATOM 1047 CD2 LEU A 65 0.735 -4.162 -3.865 1.00 51.11 C ATOM 0 H LEU A 65 4.422 -6.583 -3.657 1.00 14.12 H new ATOM 0 HA LEU A 65 3.762 -5.744 -6.299 1.00 23.24 H new ATOM 0 HB2 LEU A 65 3.505 -4.576 -3.516 1.00 53.12 H new ATOM 0 HB3 LEU A 65 3.140 -3.589 -4.917 1.00 53.12 H new ATOM 0 HG LEU A 65 1.401 -5.270 -5.601 1.00 12.34 H new ATOM 0 HD11 LEU A 65 0.519 -6.896 -3.968 1.00 42.32 H new ATOM 0 HD12 LEU A 65 2.175 -7.281 -4.496 1.00 42.32 H new ATOM 0 HD13 LEU A 65 1.898 -6.552 -2.897 1.00 42.32 H new ATOM 0 HD21 LEU A 65 -0.280 -4.559 -3.877 1.00 51.11 H new ATOM 0 HD22 LEU A 65 1.052 -4.008 -2.834 1.00 51.11 H new ATOM 0 HD23 LEU A 65 0.759 -3.211 -4.398 1.00 51.11 H new ATOM 1059 N LEU A 66 6.448 -4.441 -4.884 1.00 10.14 N ATOM 1060 CA LEU A 66 7.684 -3.673 -5.114 1.00 64.41 C ATOM 1061 C LEU A 66 8.494 -4.302 -6.261 1.00 30.13 C ATOM 1062 O LEU A 66 9.077 -3.589 -7.080 1.00 21.13 O ATOM 1063 CB LEU A 66 8.555 -3.576 -3.821 1.00 3.31 C ATOM 1064 CG LEU A 66 7.904 -2.860 -2.585 1.00 42.13 C ATOM 1065 CD1 LEU A 66 8.888 -2.788 -1.391 1.00 50.32 C ATOM 1066 CD2 LEU A 66 7.361 -1.452 -2.952 1.00 42.43 C ATOM 0 H LEU A 66 6.442 -4.948 -3.999 1.00 10.14 H new ATOM 0 HA LEU A 66 7.398 -2.659 -5.393 1.00 64.41 H new ATOM 0 HB2 LEU A 66 8.833 -4.586 -3.521 1.00 3.31 H new ATOM 0 HB3 LEU A 66 9.478 -3.052 -4.071 1.00 3.31 H new ATOM 0 HG LEU A 66 7.051 -3.465 -2.277 1.00 42.13 H new ATOM 0 HD11 LEU A 66 8.406 -2.286 -0.552 1.00 50.32 H new ATOM 0 HD12 LEU A 66 9.175 -3.797 -1.095 1.00 50.32 H new ATOM 0 HD13 LEU A 66 9.777 -2.230 -1.685 1.00 50.32 H new ATOM 0 HD21 LEU A 66 6.919 -0.991 -2.069 1.00 42.43 H new ATOM 0 HD22 LEU A 66 8.179 -0.830 -3.315 1.00 42.43 H new ATOM 0 HD23 LEU A 66 6.603 -1.546 -3.730 1.00 42.43 H new ATOM 1078 N ARG A 67 8.516 -5.649 -6.321 1.00 4.44 N ATOM 1079 CA ARG A 67 9.194 -6.370 -7.417 1.00 40.31 C ATOM 1080 C ARG A 67 8.430 -6.164 -8.751 1.00 63.24 C ATOM 1081 O ARG A 67 9.052 -5.996 -9.797 1.00 24.20 O ATOM 1082 CB ARG A 67 9.359 -7.886 -7.095 1.00 3.50 C ATOM 1083 CG ARG A 67 10.298 -8.621 -8.086 1.00 23.02 C ATOM 1084 CD ARG A 67 10.462 -10.128 -7.818 1.00 62.55 C ATOM 1085 NE ARG A 67 11.404 -10.735 -8.787 1.00 62.02 N ATOM 1086 CZ ARG A 67 11.334 -11.980 -9.289 1.00 54.13 C ATOM 1087 NH1 ARG A 67 10.366 -12.813 -8.948 1.00 61.11 N ATOM 1088 NH2 ARG A 67 12.255 -12.390 -10.143 1.00 41.13 N ATOM 0 H ARG A 67 8.076 -6.255 -5.629 1.00 4.44 H new ATOM 0 HA ARG A 67 10.196 -5.954 -7.522 1.00 40.31 H new ATOM 0 HB2 ARG A 67 9.751 -7.996 -6.084 1.00 3.50 H new ATOM 0 HB3 ARG A 67 8.379 -8.363 -7.111 1.00 3.50 H new ATOM 0 HG2 ARG A 67 9.915 -8.485 -9.097 1.00 23.02 H new ATOM 0 HG3 ARG A 67 11.281 -8.150 -8.051 1.00 23.02 H new ATOM 0 HD2 ARG A 67 10.827 -10.284 -6.803 1.00 62.55 H new ATOM 0 HD3 ARG A 67 9.493 -10.622 -7.888 1.00 62.55 H new ATOM 0 HE ARG A 67 12.179 -10.153 -9.103 1.00 62.02 H new ATOM 0 HH11 ARG A 67 9.647 -12.517 -8.288 1.00 61.11 H new ATOM 0 HH12 ARG A 67 10.338 -13.752 -9.345 1.00 61.11 H new ATOM 0 HH21 ARG A 67 13.012 -11.763 -10.417 1.00 41.13 H new ATOM 0 HH22 ARG A 67 12.209 -13.333 -10.529 1.00 41.13 H new ATOM 1102 N HIS A 68 7.079 -6.138 -8.683 1.00 33.42 N ATOM 1103 CA HIS A 68 6.209 -5.950 -9.879 1.00 3.43 C ATOM 1104 C HIS A 68 6.365 -4.547 -10.496 1.00 25.01 C ATOM 1105 O HIS A 68 6.355 -4.403 -11.727 1.00 52.54 O ATOM 1106 CB HIS A 68 4.716 -6.218 -9.531 1.00 54.22 C ATOM 1107 CG HIS A 68 4.413 -7.654 -9.185 1.00 4.24 C ATOM 1108 ND1 HIS A 68 3.719 -8.037 -8.057 1.00 23.23 N ATOM 1109 CD2 HIS A 68 4.732 -8.802 -9.832 1.00 12.14 C ATOM 1110 CE1 HIS A 68 3.615 -9.352 -8.035 1.00 12.13 C ATOM 1111 NE2 HIS A 68 4.222 -9.835 -9.094 1.00 40.33 N ATOM 0 H HIS A 68 6.561 -6.245 -7.811 1.00 33.42 H new ATOM 0 HA HIS A 68 6.535 -6.678 -10.622 1.00 3.43 H new ATOM 0 HB2 HIS A 68 4.431 -5.585 -8.691 1.00 54.22 H new ATOM 0 HB3 HIS A 68 4.098 -5.921 -10.378 1.00 54.22 H new ATOM 0 HD2 HIS A 68 5.285 -8.885 -10.756 1.00 12.14 H new ATOM 0 HE1 HIS A 68 3.115 -9.933 -7.274 1.00 12.13 H new ATOM 0 HE2 HIS A 68 4.301 -10.824 -9.329 1.00 40.33 H new ATOM 1120 N VAL A 69 6.520 -3.515 -9.641 1.00 64.41 N ATOM 1121 CA VAL A 69 6.677 -2.118 -10.111 1.00 3.44 C ATOM 1122 C VAL A 69 8.102 -1.877 -10.686 1.00 24.44 C ATOM 1123 O VAL A 69 8.363 -0.859 -11.316 1.00 14.22 O ATOM 1124 CB VAL A 69 6.330 -1.061 -8.979 1.00 55.24 C ATOM 1125 CG1 VAL A 69 7.459 -0.937 -7.931 1.00 71.43 C ATOM 1126 CG2 VAL A 69 5.957 0.319 -9.582 1.00 22.44 C ATOM 0 H VAL A 69 6.540 -3.619 -8.627 1.00 64.41 H new ATOM 0 HA VAL A 69 5.957 -1.970 -10.915 1.00 3.44 H new ATOM 0 HB VAL A 69 5.452 -1.437 -8.454 1.00 55.24 H new ATOM 0 HG11 VAL A 69 7.176 -0.202 -7.177 1.00 71.43 H new ATOM 0 HG12 VAL A 69 7.620 -1.904 -7.454 1.00 71.43 H new ATOM 0 HG13 VAL A 69 8.378 -0.617 -8.422 1.00 71.43 H new ATOM 0 HG21 VAL A 69 5.726 1.017 -8.777 1.00 22.44 H new ATOM 0 HG22 VAL A 69 6.796 0.701 -10.164 1.00 22.44 H new ATOM 0 HG23 VAL A 69 5.087 0.210 -10.229 1.00 22.44 H new ATOM 1136 N GLN A 70 9.022 -2.828 -10.458 1.00 62.02 N ATOM 1137 CA GLN A 70 10.359 -2.809 -11.076 1.00 13.43 C ATOM 1138 C GLN A 70 10.251 -3.345 -12.518 1.00 64.42 C ATOM 1139 O GLN A 70 9.762 -4.463 -12.734 1.00 72.44 O ATOM 1140 CB GLN A 70 11.352 -3.659 -10.242 1.00 44.13 C ATOM 1141 CG GLN A 70 12.817 -3.626 -10.732 1.00 64.33 C ATOM 1142 CD GLN A 70 13.438 -2.221 -10.745 1.00 50.14 C ATOM 1143 OE1 GLN A 70 13.994 -1.765 -9.746 1.00 42.21 O ATOM 1144 NE2 GLN A 70 13.363 -1.532 -11.878 1.00 21.22 N ATOM 0 H GLN A 70 8.862 -3.627 -9.844 1.00 62.02 H new ATOM 0 HA GLN A 70 10.738 -1.787 -11.101 1.00 13.43 H new ATOM 0 HB2 GLN A 70 11.323 -3.313 -9.209 1.00 44.13 H new ATOM 0 HB3 GLN A 70 11.009 -4.694 -10.241 1.00 44.13 H new ATOM 0 HG2 GLN A 70 13.418 -4.272 -10.093 1.00 64.33 H new ATOM 0 HG3 GLN A 70 12.863 -4.042 -11.738 1.00 64.33 H new ATOM 0 HE21 GLN A 70 12.896 -1.935 -12.690 1.00 21.22 H new ATOM 0 HE22 GLN A 70 13.772 -0.600 -11.936 1.00 21.22 H new