USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 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 40 LYS NZ :NH3+ -130:sc= 0.00619 (180deg=0) USER MOD Set 1.2: A 56 ASN : amide:sc= 0.00489 K(o=0.011,f=-0.72) USER MOD Set 2.1: A 36 ASN : amide:sc= 0.0987 X(o=-1.1,f=-0.82) USER MOD Set 2.2: A 38 CYS SG : rot -80:sc= -1.23 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=-0.2) USER MOD Single : A 30 GLN : amide:sc= 0.049 X(o=0.049,f=-0.00035) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -72:sc= 0.466 USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0248) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 174:sc= -0.133 (180deg=-0.337) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -1.29! K(o=-1.3!,f=0) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -0.138 5.749 10.497 1.00 2.42 N ATOM 209 CA CYS A 13 -0.885 6.092 9.276 1.00 74.35 C ATOM 210 C CYS A 13 -2.353 5.678 9.499 1.00 32.22 C ATOM 211 O CYS A 13 -2.629 4.505 9.776 1.00 64.55 O ATOM 212 CB CYS A 13 -0.277 5.400 8.028 1.00 1.31 C ATOM 213 SG CYS A 13 -0.894 6.085 6.452 1.00 53.14 S ATOM 0 HA CYS A 13 -0.825 7.163 9.084 1.00 74.35 H new ATOM 0 HB2 CYS A 13 0.808 5.498 8.059 1.00 1.31 H new ATOM 0 HB3 CYS A 13 -0.502 4.334 8.066 1.00 1.31 H new ATOM 218 N SER A 14 -3.276 6.657 9.428 1.00 15.13 N ATOM 219 CA SER A 14 -4.682 6.469 9.812 1.00 21.11 C ATOM 220 C SER A 14 -5.434 5.601 8.769 1.00 5.12 C ATOM 221 O SER A 14 -5.898 6.108 7.741 1.00 42.20 O ATOM 222 CB SER A 14 -5.364 7.856 9.982 1.00 61.42 C ATOM 223 OG SER A 14 -6.682 7.734 10.477 1.00 52.02 O ATOM 0 H SER A 14 -3.064 7.600 9.102 1.00 15.13 H new ATOM 0 HA SER A 14 -4.721 5.938 10.763 1.00 21.11 H new ATOM 0 HB2 SER A 14 -4.775 8.470 10.663 1.00 61.42 H new ATOM 0 HB3 SER A 14 -5.382 8.373 9.022 1.00 61.42 H new ATOM 0 HG SER A 14 -7.079 8.625 10.573 1.00 52.02 H new ATOM 229 N GLY A 15 -5.496 4.282 9.028 1.00 2.14 N ATOM 230 CA GLY A 15 -6.220 3.344 8.162 1.00 4.45 C ATOM 231 C GLY A 15 -5.310 2.245 7.639 1.00 42.34 C ATOM 232 O GLY A 15 -5.028 2.180 6.433 1.00 41.43 O ATOM 0 H GLY A 15 -5.050 3.844 9.834 1.00 2.14 H new ATOM 0 HA2 GLY A 15 -7.046 2.899 8.717 1.00 4.45 H new ATOM 0 HA3 GLY A 15 -6.656 3.886 7.323 1.00 4.45 H new ATOM 236 N VAL A 16 -4.852 1.375 8.553 1.00 53.13 N ATOM 237 CA VAL A 16 -3.944 0.245 8.228 1.00 62.15 C ATOM 238 C VAL A 16 -4.708 -1.090 8.229 1.00 21.25 C ATOM 239 O VAL A 16 -5.871 -1.150 8.647 1.00 33.31 O ATOM 240 CB VAL A 16 -2.705 0.165 9.213 1.00 71.03 C ATOM 241 CG1 VAL A 16 -1.817 1.424 9.098 1.00 41.42 C ATOM 242 CG2 VAL A 16 -3.142 -0.068 10.682 1.00 4.44 C ATOM 0 H VAL A 16 -5.097 1.429 9.542 1.00 53.13 H new ATOM 0 HA VAL A 16 -3.556 0.433 7.227 1.00 62.15 H new ATOM 0 HB VAL A 16 -2.114 -0.699 8.909 1.00 71.03 H new ATOM 0 HG11 VAL A 16 -0.976 1.340 9.786 1.00 41.42 H new ATOM 0 HG12 VAL A 16 -1.444 1.514 8.078 1.00 41.42 H new ATOM 0 HG13 VAL A 16 -2.404 2.307 9.349 1.00 41.42 H new ATOM 0 HG21 VAL A 16 -2.260 -0.116 11.321 1.00 4.44 H new ATOM 0 HG22 VAL A 16 -3.781 0.754 11.006 1.00 4.44 H new ATOM 0 HG23 VAL A 16 -3.693 -1.006 10.753 1.00 4.44 H new ATOM 252 N ILE A 17 -4.044 -2.154 7.750 1.00 51.20 N ATOM 253 CA ILE A 17 -4.637 -3.505 7.649 1.00 71.03 C ATOM 254 C ILE A 17 -3.812 -4.527 8.455 1.00 3.12 C ATOM 255 O ILE A 17 -2.593 -4.372 8.605 1.00 50.33 O ATOM 256 CB ILE A 17 -4.841 -3.968 6.131 1.00 51.15 C ATOM 257 CG1 ILE A 17 -3.613 -3.674 5.189 1.00 62.35 C ATOM 258 CG2 ILE A 17 -6.117 -3.314 5.546 1.00 23.33 C ATOM 259 CD1 ILE A 17 -2.358 -4.504 5.428 1.00 70.45 C ATOM 0 H ILE A 17 -3.080 -2.106 7.421 1.00 51.20 H new ATOM 0 HA ILE A 17 -5.633 -3.457 8.089 1.00 71.03 H new ATOM 0 HB ILE A 17 -4.941 -5.053 6.164 1.00 51.15 H new ATOM 0 HG12 ILE A 17 -3.931 -3.825 4.157 1.00 62.35 H new ATOM 0 HG13 ILE A 17 -3.350 -2.621 5.290 1.00 62.35 H new ATOM 0 HG21 ILE A 17 -6.249 -3.634 4.512 1.00 23.33 H new ATOM 0 HG22 ILE A 17 -6.984 -3.618 6.133 1.00 23.33 H new ATOM 0 HG23 ILE A 17 -6.018 -2.229 5.580 1.00 23.33 H new ATOM 0 HD11 ILE A 17 -1.586 -4.208 4.718 1.00 70.45 H new ATOM 0 HD12 ILE A 17 -2.000 -4.338 6.444 1.00 70.45 H new ATOM 0 HD13 ILE A 17 -2.589 -5.561 5.293 1.00 70.45 H new ATOM 271 N SER A 18 -4.504 -5.534 9.011 1.00 11.01 N ATOM 272 CA SER A 18 -3.879 -6.674 9.726 1.00 44.31 C ATOM 273 C SER A 18 -3.999 -7.974 8.893 1.00 2.34 C ATOM 274 O SER A 18 -3.841 -9.083 9.419 1.00 63.15 O ATOM 275 CB SER A 18 -4.554 -6.842 11.109 1.00 64.12 C ATOM 276 OG SER A 18 -5.961 -7.023 10.987 1.00 15.00 O ATOM 0 H SER A 18 -5.522 -5.587 8.980 1.00 11.01 H new ATOM 0 HA SER A 18 -2.818 -6.470 9.870 1.00 44.31 H new ATOM 0 HB2 SER A 18 -4.120 -7.698 11.625 1.00 64.12 H new ATOM 0 HB3 SER A 18 -4.351 -5.964 11.722 1.00 64.12 H new ATOM 0 HG SER A 18 -6.356 -7.128 11.878 1.00 15.00 H new ATOM 282 N THR A 19 -4.275 -7.820 7.587 1.00 73.31 N ATOM 283 CA THR A 19 -4.360 -8.936 6.627 1.00 62.30 C ATOM 284 C THR A 19 -3.801 -8.481 5.276 1.00 21.11 C ATOM 285 O THR A 19 -3.870 -7.291 4.949 1.00 62.40 O ATOM 286 CB THR A 19 -5.840 -9.452 6.439 1.00 41.22 C ATOM 287 OG1 THR A 19 -5.860 -10.624 5.596 1.00 11.33 O ATOM 288 CG2 THR A 19 -6.780 -8.383 5.834 1.00 11.12 C ATOM 0 H THR A 19 -4.447 -6.908 7.163 1.00 73.31 H new ATOM 0 HA THR A 19 -3.774 -9.764 7.026 1.00 62.30 H new ATOM 0 HB THR A 19 -6.208 -9.692 7.436 1.00 41.22 H new ATOM 0 HG1 THR A 19 -6.783 -10.934 5.489 1.00 11.33 H new ATOM 0 HG21 THR A 19 -7.783 -8.798 5.729 1.00 11.12 H new ATOM 0 HG22 THR A 19 -6.813 -7.514 6.491 1.00 11.12 H new ATOM 0 HG23 THR A 19 -6.407 -8.083 4.855 1.00 11.12 H new ATOM 296 N VAL A 20 -3.229 -9.424 4.506 1.00 73.23 N ATOM 297 CA VAL A 20 -2.884 -9.170 3.102 1.00 11.01 C ATOM 298 C VAL A 20 -4.181 -8.882 2.309 1.00 74.31 C ATOM 299 O VAL A 20 -5.183 -9.600 2.456 1.00 15.01 O ATOM 300 CB VAL A 20 -2.084 -10.366 2.446 1.00 0.40 C ATOM 301 CG1 VAL A 20 -2.913 -11.681 2.333 1.00 42.24 C ATOM 302 CG2 VAL A 20 -1.499 -9.964 1.068 1.00 52.35 C ATOM 0 H VAL A 20 -2.998 -10.362 4.833 1.00 73.23 H new ATOM 0 HA VAL A 20 -2.223 -8.304 3.068 1.00 11.01 H new ATOM 0 HB VAL A 20 -1.261 -10.580 3.127 1.00 0.40 H new ATOM 0 HG11 VAL A 20 -2.302 -12.458 1.874 1.00 42.24 H new ATOM 0 HG12 VAL A 20 -3.223 -12.003 3.327 1.00 42.24 H new ATOM 0 HG13 VAL A 20 -3.795 -11.503 1.718 1.00 42.24 H new ATOM 0 HG21 VAL A 20 -0.955 -10.808 0.643 1.00 52.35 H new ATOM 0 HG22 VAL A 20 -2.310 -9.681 0.397 1.00 52.35 H new ATOM 0 HG23 VAL A 20 -0.820 -9.121 1.193 1.00 52.35 H new ATOM 312 N VAL A 21 -4.180 -7.791 1.535 1.00 55.24 N ATOM 313 CA VAL A 21 -5.301 -7.447 0.645 1.00 5.33 C ATOM 314 C VAL A 21 -5.153 -8.253 -0.665 1.00 61.44 C ATOM 315 O VAL A 21 -4.022 -8.574 -1.070 1.00 21.52 O ATOM 316 CB VAL A 21 -5.352 -5.895 0.367 1.00 62.22 C ATOM 317 CG1 VAL A 21 -4.094 -5.418 -0.385 1.00 62.43 C ATOM 318 CG2 VAL A 21 -6.643 -5.483 -0.382 1.00 44.41 C ATOM 0 H VAL A 21 -3.409 -7.124 1.506 1.00 55.24 H new ATOM 0 HA VAL A 21 -6.244 -7.708 1.125 1.00 5.33 H new ATOM 0 HB VAL A 21 -5.370 -5.397 1.337 1.00 62.22 H new ATOM 0 HG11 VAL A 21 -4.161 -4.344 -0.561 1.00 62.43 H new ATOM 0 HG12 VAL A 21 -3.209 -5.633 0.213 1.00 62.43 H new ATOM 0 HG13 VAL A 21 -4.022 -5.938 -1.340 1.00 62.43 H new ATOM 0 HG21 VAL A 21 -6.637 -4.406 -0.553 1.00 44.41 H new ATOM 0 HG22 VAL A 21 -6.690 -6.002 -1.339 1.00 44.41 H new ATOM 0 HG23 VAL A 21 -7.513 -5.750 0.218 1.00 44.41 H new ATOM 328 N GLY A 22 -6.296 -8.624 -1.275 1.00 72.54 N ATOM 329 CA GLY A 22 -6.320 -9.357 -2.542 1.00 35.43 C ATOM 330 C GLY A 22 -5.529 -8.661 -3.643 1.00 21.33 C ATOM 331 O GLY A 22 -5.848 -7.526 -4.009 1.00 35.21 O ATOM 0 H GLY A 22 -7.222 -8.421 -0.899 1.00 72.54 H new ATOM 0 HA2 GLY A 22 -5.914 -10.356 -2.386 1.00 35.43 H new ATOM 0 HA3 GLY A 22 -7.354 -9.480 -2.866 1.00 35.43 H new ATOM 335 N LEU A 23 -4.496 -9.346 -4.152 1.00 45.31 N ATOM 336 CA LEU A 23 -3.589 -8.811 -5.183 1.00 52.03 C ATOM 337 C LEU A 23 -4.379 -8.466 -6.460 1.00 75.44 C ATOM 338 O LEU A 23 -4.084 -7.481 -7.136 1.00 53.54 O ATOM 339 CB LEU A 23 -2.454 -9.852 -5.458 1.00 71.15 C ATOM 340 CG LEU A 23 -1.139 -9.344 -6.166 1.00 61.02 C ATOM 341 CD1 LEU A 23 0.035 -10.314 -5.910 1.00 33.41 C ATOM 342 CD2 LEU A 23 -1.317 -9.128 -7.686 1.00 5.04 C ATOM 0 H LEU A 23 -4.262 -10.295 -3.859 1.00 45.31 H new ATOM 0 HA LEU A 23 -3.127 -7.888 -4.833 1.00 52.03 H new ATOM 0 HB2 LEU A 23 -2.170 -10.296 -4.504 1.00 71.15 H new ATOM 0 HB3 LEU A 23 -2.875 -10.651 -6.068 1.00 71.15 H new ATOM 0 HG LEU A 23 -0.913 -8.373 -5.724 1.00 61.02 H new ATOM 0 HD11 LEU A 23 0.930 -9.942 -6.408 1.00 33.41 H new ATOM 0 HD12 LEU A 23 0.220 -10.386 -4.838 1.00 33.41 H new ATOM 0 HD13 LEU A 23 -0.215 -11.300 -6.302 1.00 33.41 H new ATOM 0 HD21 LEU A 23 -0.378 -8.779 -8.116 1.00 5.04 H new ATOM 0 HD22 LEU A 23 -1.604 -10.069 -8.156 1.00 5.04 H new ATOM 0 HD23 LEU A 23 -2.095 -8.384 -7.859 1.00 5.04 H new ATOM 354 N ASN A 24 -5.416 -9.276 -6.739 1.00 75.55 N ATOM 355 CA ASN A 24 -6.305 -9.099 -7.898 1.00 12.44 C ATOM 356 C ASN A 24 -7.072 -7.761 -7.832 1.00 23.41 C ATOM 357 O ASN A 24 -7.361 -7.153 -8.874 1.00 32.13 O ATOM 358 CB ASN A 24 -7.307 -10.282 -7.993 1.00 42.25 C ATOM 359 CG ASN A 24 -6.620 -11.654 -8.131 1.00 31.30 C ATOM 360 OD1 ASN A 24 -5.559 -11.787 -8.749 1.00 63.43 O ATOM 361 ND2 ASN A 24 -7.223 -12.684 -7.556 1.00 60.22 N ATOM 0 H ASN A 24 -5.662 -10.079 -6.160 1.00 75.55 H new ATOM 0 HA ASN A 24 -5.681 -9.081 -8.791 1.00 12.44 H new ATOM 0 HB2 ASN A 24 -7.937 -10.287 -7.104 1.00 42.25 H new ATOM 0 HB3 ASN A 24 -7.964 -10.125 -8.849 1.00 42.25 H new ATOM 0 HD21 ASN A 24 -6.811 -13.615 -7.618 1.00 60.22 H new ATOM 0 HD22 ASN A 24 -8.099 -12.546 -7.052 1.00 60.22 H new ATOM 368 N ILE A 25 -7.396 -7.296 -6.599 1.00 4.12 N ATOM 369 CA ILE A 25 -8.229 -6.087 -6.405 1.00 25.15 C ATOM 370 C ILE A 25 -7.367 -4.838 -6.126 1.00 1.21 C ATOM 371 O ILE A 25 -7.892 -3.814 -5.693 1.00 20.24 O ATOM 372 CB ILE A 25 -9.336 -6.279 -5.285 1.00 13.10 C ATOM 373 CG1 ILE A 25 -8.726 -6.350 -3.847 1.00 61.11 C ATOM 374 CG2 ILE A 25 -10.190 -7.536 -5.581 1.00 11.41 C ATOM 375 CD1 ILE A 25 -9.746 -6.348 -2.710 1.00 30.31 C ATOM 0 H ILE A 25 -7.094 -7.738 -5.731 1.00 4.12 H new ATOM 0 HA ILE A 25 -8.756 -5.928 -7.346 1.00 25.15 H new ATOM 0 HB ILE A 25 -9.978 -5.398 -5.312 1.00 13.10 H new ATOM 0 HG12 ILE A 25 -8.121 -7.253 -3.770 1.00 61.11 H new ATOM 0 HG13 ILE A 25 -8.053 -5.503 -3.712 1.00 61.11 H new ATOM 0 HG21 ILE A 25 -10.945 -7.654 -4.804 1.00 11.41 H new ATOM 0 HG22 ILE A 25 -10.680 -7.424 -6.548 1.00 11.41 H new ATOM 0 HG23 ILE A 25 -9.547 -8.416 -5.600 1.00 11.41 H new ATOM 0 HD11 ILE A 25 -9.225 -6.400 -1.754 1.00 30.31 H new ATOM 0 HD12 ILE A 25 -10.336 -5.433 -2.753 1.00 30.31 H new ATOM 0 HD13 ILE A 25 -10.405 -7.210 -2.811 1.00 30.31 H new ATOM 387 N ILE A 26 -6.049 -4.917 -6.397 1.00 54.01 N ATOM 388 CA ILE A 26 -5.172 -3.727 -6.401 1.00 1.31 C ATOM 389 C ILE A 26 -5.498 -2.866 -7.643 1.00 30.11 C ATOM 390 O ILE A 26 -5.447 -3.366 -8.775 1.00 35.04 O ATOM 391 CB ILE A 26 -3.639 -4.116 -6.421 1.00 13.20 C ATOM 392 CG1 ILE A 26 -3.239 -4.980 -5.176 1.00 21.42 C ATOM 393 CG2 ILE A 26 -2.729 -2.859 -6.538 1.00 2.34 C ATOM 394 CD1 ILE A 26 -3.298 -4.286 -3.829 1.00 41.11 C ATOM 0 H ILE A 26 -5.568 -5.790 -6.616 1.00 54.01 H new ATOM 0 HA ILE A 26 -5.358 -3.169 -5.483 1.00 1.31 H new ATOM 0 HB ILE A 26 -3.482 -4.726 -7.310 1.00 13.20 H new ATOM 0 HG12 ILE A 26 -3.892 -5.852 -5.141 1.00 21.42 H new ATOM 0 HG13 ILE A 26 -2.224 -5.348 -5.327 1.00 21.42 H new ATOM 0 HG21 ILE A 26 -1.683 -3.167 -6.549 1.00 2.34 H new ATOM 0 HG22 ILE A 26 -2.960 -2.327 -7.461 1.00 2.34 H new ATOM 0 HG23 ILE A 26 -2.905 -2.202 -5.687 1.00 2.34 H new ATOM 0 HD11 ILE A 26 -3.000 -4.984 -3.047 1.00 41.11 H new ATOM 0 HD12 ILE A 26 -2.621 -3.431 -3.830 1.00 41.11 H new ATOM 0 HD13 ILE A 26 -4.315 -3.943 -3.641 1.00 41.11 H new ATOM 406 N ASP A 27 -5.857 -1.591 -7.415 1.00 74.20 N ATOM 407 CA ASP A 27 -6.090 -0.618 -8.499 1.00 33.45 C ATOM 408 C ASP A 27 -4.779 0.109 -8.810 1.00 74.14 C ATOM 409 O ASP A 27 -4.290 0.075 -9.948 1.00 4.21 O ATOM 410 CB ASP A 27 -7.183 0.407 -8.083 1.00 23.24 C ATOM 411 CG ASP A 27 -7.530 1.443 -9.174 1.00 23.42 C ATOM 412 OD1 ASP A 27 -6.990 2.573 -9.149 1.00 53.44 O ATOM 413 OD2 ASP A 27 -8.349 1.129 -10.060 1.00 72.24 O ATOM 0 H ASP A 27 -5.993 -1.206 -6.480 1.00 74.20 H new ATOM 0 HA ASP A 27 -6.436 -1.146 -9.388 1.00 33.45 H new ATOM 0 HB2 ASP A 27 -8.089 -0.135 -7.812 1.00 23.24 H new ATOM 0 HB3 ASP A 27 -6.848 0.935 -7.190 1.00 23.24 H new ATOM 418 N ARG A 28 -4.202 0.730 -7.763 1.00 54.25 N ATOM 419 CA ARG A 28 -3.015 1.590 -7.893 1.00 51.20 C ATOM 420 C ARG A 28 -2.324 1.759 -6.533 1.00 64.01 C ATOM 421 O ARG A 28 -2.993 1.961 -5.519 1.00 21.21 O ATOM 422 CB ARG A 28 -3.428 2.972 -8.486 1.00 61.44 C ATOM 423 CG ARG A 28 -2.381 4.117 -8.359 1.00 64.41 C ATOM 424 CD ARG A 28 -2.722 5.332 -9.243 1.00 74.11 C ATOM 425 NE ARG A 28 -4.146 5.721 -9.153 1.00 13.11 N ATOM 426 CZ ARG A 28 -4.873 6.235 -10.168 1.00 54.12 C ATOM 427 NH1 ARG A 28 -4.334 6.441 -11.367 1.00 52.55 N ATOM 428 NH2 ARG A 28 -6.153 6.523 -9.979 1.00 44.41 N ATOM 0 H ARG A 28 -4.546 0.648 -6.806 1.00 54.25 H new ATOM 0 HA ARG A 28 -2.305 1.119 -8.572 1.00 51.20 H new ATOM 0 HB2 ARG A 28 -3.660 2.836 -9.542 1.00 61.44 H new ATOM 0 HB3 ARG A 28 -4.348 3.293 -7.997 1.00 61.44 H new ATOM 0 HG2 ARG A 28 -2.320 4.435 -7.318 1.00 64.41 H new ATOM 0 HG3 ARG A 28 -1.397 3.737 -8.634 1.00 64.41 H new ATOM 0 HD2 ARG A 28 -2.099 6.177 -8.948 1.00 74.11 H new ATOM 0 HD3 ARG A 28 -2.477 5.102 -10.280 1.00 74.11 H new ATOM 0 HE ARG A 28 -4.614 5.591 -8.256 1.00 13.11 H new ATOM 0 HH11 ARG A 28 -3.354 6.210 -11.532 1.00 52.55 H new ATOM 0 HH12 ARG A 28 -4.900 6.830 -12.121 1.00 52.55 H new ATOM 0 HH21 ARG A 28 -6.584 6.356 -9.070 1.00 44.41 H new ATOM 0 HH22 ARG A 28 -6.706 6.911 -10.743 1.00 44.41 H new ATOM 442 N ILE A 29 -0.985 1.678 -6.530 1.00 10.15 N ATOM 443 CA ILE A 29 -0.153 1.914 -5.341 1.00 44.14 C ATOM 444 C ILE A 29 0.593 3.251 -5.518 1.00 21.30 C ATOM 445 O ILE A 29 1.491 3.365 -6.365 1.00 41.03 O ATOM 446 CB ILE A 29 0.871 0.729 -5.125 1.00 74.44 C ATOM 447 CG1 ILE A 29 0.095 -0.604 -4.882 1.00 34.11 C ATOM 448 CG2 ILE A 29 1.869 1.024 -3.970 1.00 32.43 C ATOM 449 CD1 ILE A 29 0.962 -1.839 -4.751 1.00 2.42 C ATOM 0 H ILE A 29 -0.444 1.444 -7.362 1.00 10.15 H new ATOM 0 HA ILE A 29 -0.789 1.962 -4.457 1.00 44.14 H new ATOM 0 HB ILE A 29 1.469 0.627 -6.031 1.00 74.44 H new ATOM 0 HG12 ILE A 29 -0.500 -0.499 -3.975 1.00 34.11 H new ATOM 0 HG13 ILE A 29 -0.603 -0.755 -5.706 1.00 34.11 H new ATOM 0 HG21 ILE A 29 2.554 0.183 -3.857 1.00 32.43 H new ATOM 0 HG22 ILE A 29 2.436 1.926 -4.201 1.00 32.43 H new ATOM 0 HG23 ILE A 29 1.318 1.170 -3.041 1.00 32.43 H new ATOM 0 HD11 ILE A 29 0.330 -2.711 -4.585 1.00 2.42 H new ATOM 0 HD12 ILE A 29 1.538 -1.978 -5.666 1.00 2.42 H new ATOM 0 HD13 ILE A 29 1.643 -1.718 -3.908 1.00 2.42 H new ATOM 461 N GLN A 30 0.179 4.265 -4.748 1.00 40.54 N ATOM 462 CA GLN A 30 0.844 5.572 -4.694 1.00 15.41 C ATOM 463 C GLN A 30 1.694 5.630 -3.423 1.00 44.14 C ATOM 464 O GLN A 30 1.156 5.577 -2.316 1.00 33.52 O ATOM 465 CB GLN A 30 -0.204 6.723 -4.697 1.00 14.12 C ATOM 466 CG GLN A 30 0.383 8.154 -4.603 1.00 2.21 C ATOM 467 CD GLN A 30 1.315 8.513 -5.762 1.00 11.03 C ATOM 468 OE1 GLN A 30 0.880 9.007 -6.801 1.00 52.10 O ATOM 469 NE2 GLN A 30 2.610 8.271 -5.590 1.00 72.22 N ATOM 0 H GLN A 30 -0.636 4.200 -4.138 1.00 40.54 H new ATOM 0 HA GLN A 30 1.477 5.698 -5.572 1.00 15.41 H new ATOM 0 HB2 GLN A 30 -0.796 6.650 -5.609 1.00 14.12 H new ATOM 0 HB3 GLN A 30 -0.887 6.573 -3.861 1.00 14.12 H new ATOM 0 HG2 GLN A 30 -0.436 8.872 -4.571 1.00 2.21 H new ATOM 0 HG3 GLN A 30 0.929 8.252 -3.665 1.00 2.21 H new ATOM 0 HE21 GLN A 30 2.941 7.860 -4.717 1.00 72.22 H new ATOM 0 HE22 GLN A 30 3.274 8.496 -6.331 1.00 72.22 H new ATOM 478 N VAL A 31 3.020 5.720 -3.579 1.00 12.14 N ATOM 479 CA VAL A 31 3.927 5.944 -2.448 1.00 74.02 C ATOM 480 C VAL A 31 4.019 7.460 -2.207 1.00 43.31 C ATOM 481 O VAL A 31 4.350 8.221 -3.126 1.00 1.12 O ATOM 482 CB VAL A 31 5.353 5.318 -2.692 1.00 45.11 C ATOM 483 CG1 VAL A 31 6.376 5.763 -1.618 1.00 52.00 C ATOM 484 CG2 VAL A 31 5.276 3.770 -2.753 1.00 53.25 C ATOM 0 H VAL A 31 3.490 5.641 -4.481 1.00 12.14 H new ATOM 0 HA VAL A 31 3.530 5.443 -1.565 1.00 74.02 H new ATOM 0 HB VAL A 31 5.702 5.691 -3.655 1.00 45.11 H new ATOM 0 HG11 VAL A 31 7.344 5.307 -1.827 1.00 52.00 H new ATOM 0 HG12 VAL A 31 6.474 6.848 -1.637 1.00 52.00 H new ATOM 0 HG13 VAL A 31 6.031 5.447 -0.634 1.00 52.00 H new ATOM 0 HG21 VAL A 31 6.273 3.363 -2.922 1.00 53.25 H new ATOM 0 HG22 VAL A 31 4.883 3.388 -1.811 1.00 53.25 H new ATOM 0 HG23 VAL A 31 4.618 3.470 -3.569 1.00 53.25 H new ATOM 494 N THR A 32 3.666 7.892 -0.990 1.00 54.21 N ATOM 495 CA THR A 32 3.618 9.308 -0.615 1.00 42.30 C ATOM 496 C THR A 32 4.822 9.650 0.291 1.00 51.34 C ATOM 497 O THR A 32 5.050 8.947 1.296 1.00 51.02 O ATOM 498 CB THR A 32 2.267 9.635 0.113 1.00 30.14 C ATOM 499 OG1 THR A 32 1.169 9.188 -0.703 1.00 44.23 O ATOM 500 CG2 THR A 32 2.108 11.142 0.417 1.00 73.33 C ATOM 0 H THR A 32 3.404 7.262 -0.232 1.00 54.21 H new ATOM 0 HA THR A 32 3.674 9.917 -1.517 1.00 42.30 H new ATOM 0 HB THR A 32 2.273 9.112 1.069 1.00 30.14 H new ATOM 0 HG1 THR A 32 0.323 9.389 -0.251 1.00 44.23 H new ATOM 0 HG21 THR A 32 1.157 11.313 0.921 1.00 73.33 H new ATOM 0 HG22 THR A 32 2.924 11.471 1.060 1.00 73.33 H new ATOM 0 HG23 THR A 32 2.131 11.706 -0.516 1.00 73.33 H new ATOM 508 N PRO A 33 5.636 10.701 -0.069 1.00 73.52 N ATOM 509 CA PRO A 33 6.746 11.187 0.796 1.00 33.30 C ATOM 510 C PRO A 33 6.239 11.675 2.187 1.00 1.23 C ATOM 511 O PRO A 33 5.072 12.091 2.292 1.00 32.32 O ATOM 512 CB PRO A 33 7.363 12.353 -0.033 1.00 3.52 C ATOM 513 CG PRO A 33 6.286 12.763 -1.001 1.00 22.03 C ATOM 514 CD PRO A 33 5.560 11.486 -1.344 1.00 2.32 C ATOM 0 HA PRO A 33 7.466 10.403 1.031 1.00 33.30 H new ATOM 0 HB2 PRO A 33 7.651 13.184 0.611 1.00 3.52 H new ATOM 0 HB3 PRO A 33 8.262 12.030 -0.558 1.00 3.52 H new ATOM 0 HG2 PRO A 33 5.611 13.493 -0.554 1.00 22.03 H new ATOM 0 HG3 PRO A 33 6.711 13.226 -1.891 1.00 22.03 H new ATOM 0 HD2 PRO A 33 4.528 11.676 -1.640 1.00 2.32 H new ATOM 0 HD3 PRO A 33 6.037 10.960 -2.171 1.00 2.32 H new ATOM 522 N PRO A 34 7.097 11.626 3.265 1.00 33.02 N ATOM 523 CA PRO A 34 6.703 12.024 4.647 1.00 42.24 C ATOM 524 C PRO A 34 6.073 13.440 4.744 1.00 14.45 C ATOM 525 O PRO A 34 6.786 14.452 4.844 1.00 61.41 O ATOM 526 CB PRO A 34 8.035 11.910 5.463 1.00 53.24 C ATOM 527 CG PRO A 34 9.130 11.809 4.437 1.00 32.02 C ATOM 528 CD PRO A 34 8.502 11.131 3.239 1.00 73.15 C ATOM 0 HA PRO A 34 5.909 11.383 5.031 1.00 42.24 H new ATOM 0 HB2 PRO A 34 8.178 12.780 6.104 1.00 53.24 H new ATOM 0 HB3 PRO A 34 8.024 11.034 6.112 1.00 53.24 H new ATOM 0 HG2 PRO A 34 9.513 12.795 4.174 1.00 32.02 H new ATOM 0 HG3 PRO A 34 9.972 11.231 4.818 1.00 32.02 H new ATOM 0 HD2 PRO A 34 9.007 11.402 2.312 1.00 73.15 H new ATOM 0 HD3 PRO A 34 8.548 10.045 3.321 1.00 73.15 H new ATOM 536 N GLY A 35 4.736 13.480 4.658 1.00 31.03 N ATOM 537 CA GLY A 35 3.951 14.706 4.827 1.00 44.20 C ATOM 538 C GLY A 35 2.970 14.583 5.975 1.00 75.43 C ATOM 539 O GLY A 35 2.067 15.411 6.117 1.00 23.21 O ATOM 0 H GLY A 35 4.167 12.655 4.468 1.00 31.03 H new ATOM 0 HA2 GLY A 35 4.621 15.546 5.008 1.00 44.20 H new ATOM 0 HA3 GLY A 35 3.410 14.923 3.906 1.00 44.20 H new ATOM 543 N ASN A 36 3.173 13.553 6.817 1.00 74.43 N ATOM 544 CA ASN A 36 2.335 13.262 7.997 1.00 3.23 C ATOM 545 C ASN A 36 2.600 14.285 9.139 1.00 14.23 C ATOM 546 O ASN A 36 1.806 14.408 10.082 1.00 41.31 O ATOM 547 CB ASN A 36 2.645 11.815 8.484 1.00 72.01 C ATOM 548 CG ASN A 36 1.592 11.235 9.440 1.00 52.33 C ATOM 549 OD1 ASN A 36 1.646 11.423 10.658 1.00 34.20 O ATOM 550 ND2 ASN A 36 0.625 10.513 8.890 1.00 55.33 N ATOM 0 H ASN A 36 3.937 12.888 6.695 1.00 74.43 H new ATOM 0 HA ASN A 36 1.284 13.345 7.720 1.00 3.23 H new ATOM 0 HB2 ASN A 36 2.731 11.162 7.616 1.00 72.01 H new ATOM 0 HB3 ASN A 36 3.614 11.811 8.983 1.00 72.01 H new ATOM 0 HD21 ASN A 36 -0.098 10.097 9.477 1.00 55.33 H new ATOM 0 HD22 ASN A 36 0.604 10.373 7.880 1.00 55.33 H new ATOM 557 N GLY A 37 3.712 15.040 9.010 1.00 44.11 N ATOM 558 CA GLY A 37 4.236 15.915 10.071 1.00 41.23 C ATOM 559 C GLY A 37 5.469 15.309 10.729 1.00 1.41 C ATOM 560 O GLY A 37 6.221 16.001 11.421 1.00 52.23 O ATOM 0 H GLY A 37 4.273 15.057 8.158 1.00 44.11 H new ATOM 0 HA2 GLY A 37 4.487 16.889 9.651 1.00 41.23 H new ATOM 0 HA3 GLY A 37 3.464 16.081 10.823 1.00 41.23 H new ATOM 564 N CYS A 38 5.679 14.010 10.474 1.00 32.10 N ATOM 565 CA CYS A 38 6.734 13.190 11.071 1.00 75.51 C ATOM 566 C CYS A 38 7.462 12.410 9.949 1.00 11.43 C ATOM 567 O CYS A 38 6.877 12.219 8.866 1.00 20.21 O ATOM 568 CB CYS A 38 6.057 12.232 12.072 1.00 41.44 C ATOM 569 SG CYS A 38 4.631 11.366 11.351 1.00 40.45 S ATOM 0 H CYS A 38 5.096 13.486 9.822 1.00 32.10 H new ATOM 0 HA CYS A 38 7.475 13.797 11.591 1.00 75.51 H new ATOM 0 HB2 CYS A 38 6.786 11.499 12.418 1.00 41.44 H new ATOM 0 HB3 CYS A 38 5.732 12.796 12.946 1.00 41.44 H new ATOM 0 HG CYS A 38 3.598 12.155 11.354 1.00 40.45 H new ATOM 574 N PRO A 39 8.750 11.967 10.165 1.00 32.34 N ATOM 575 CA PRO A 39 9.521 11.191 9.158 1.00 74.31 C ATOM 576 C PRO A 39 8.941 9.768 8.940 1.00 33.31 C ATOM 577 O PRO A 39 9.401 8.792 9.550 1.00 13.22 O ATOM 578 CB PRO A 39 10.973 11.162 9.744 1.00 55.41 C ATOM 579 CG PRO A 39 10.976 12.189 10.845 1.00 53.11 C ATOM 580 CD PRO A 39 9.567 12.194 11.386 1.00 54.32 C ATOM 0 HA PRO A 39 9.483 11.641 8.166 1.00 74.31 H new ATOM 0 HB2 PRO A 39 11.223 10.173 10.128 1.00 55.41 H new ATOM 0 HB3 PRO A 39 11.711 11.403 8.979 1.00 55.41 H new ATOM 0 HG2 PRO A 39 11.695 11.931 11.622 1.00 53.11 H new ATOM 0 HG3 PRO A 39 11.256 13.172 10.466 1.00 53.11 H new ATOM 0 HD2 PRO A 39 9.415 11.410 12.127 1.00 54.32 H new ATOM 0 HD3 PRO A 39 9.321 13.140 11.868 1.00 54.32 H new ATOM 588 N LYS A 40 7.893 9.687 8.104 1.00 62.13 N ATOM 589 CA LYS A 40 7.178 8.428 7.794 1.00 22.34 C ATOM 590 C LYS A 40 6.760 8.409 6.317 1.00 72.24 C ATOM 591 O LYS A 40 5.994 9.274 5.884 1.00 30.34 O ATOM 592 CB LYS A 40 5.904 8.306 8.695 1.00 44.33 C ATOM 593 CG LYS A 40 6.169 7.887 10.159 1.00 34.45 C ATOM 594 CD LYS A 40 6.644 6.421 10.284 1.00 11.55 C ATOM 595 CE LYS A 40 5.602 5.413 9.766 1.00 33.11 C ATOM 596 NZ LYS A 40 6.073 4.008 9.895 1.00 30.33 N ATOM 0 H LYS A 40 7.511 10.498 7.618 1.00 62.13 H new ATOM 0 HA LYS A 40 7.845 7.588 7.990 1.00 22.34 H new ATOM 0 HB2 LYS A 40 5.387 9.266 8.697 1.00 44.33 H new ATOM 0 HB3 LYS A 40 5.228 7.580 8.243 1.00 44.33 H new ATOM 0 HG2 LYS A 40 6.922 8.546 10.591 1.00 34.45 H new ATOM 0 HG3 LYS A 40 5.257 8.020 10.741 1.00 34.45 H new ATOM 0 HD2 LYS A 40 7.573 6.296 9.728 1.00 11.55 H new ATOM 0 HD3 LYS A 40 6.866 6.203 11.329 1.00 11.55 H new ATOM 0 HE2 LYS A 40 4.672 5.536 10.321 1.00 33.11 H new ATOM 0 HE3 LYS A 40 5.380 5.626 8.720 1.00 33.11 H new ATOM 0 HZ1 LYS A 40 5.946 3.515 8.988 1.00 30.33 H new ATOM 0 HZ2 LYS A 40 7.080 4.002 10.154 1.00 30.33 H new ATOM 0 HZ3 LYS A 40 5.523 3.524 10.633 1.00 30.33 H new ATOM 610 N THR A 41 7.225 7.397 5.563 1.00 15.12 N ATOM 611 CA THR A 41 6.814 7.193 4.172 1.00 61.32 C ATOM 612 C THR A 41 5.431 6.517 4.179 1.00 55.41 C ATOM 613 O THR A 41 5.295 5.371 4.638 1.00 62.25 O ATOM 614 CB THR A 41 7.846 6.309 3.392 1.00 43.13 C ATOM 615 OG1 THR A 41 9.162 6.875 3.511 1.00 73.13 O ATOM 616 CG2 THR A 41 7.492 6.179 1.897 1.00 0.01 C ATOM 0 H THR A 41 7.892 6.704 5.903 1.00 15.12 H new ATOM 0 HA THR A 41 6.768 8.156 3.663 1.00 61.32 H new ATOM 0 HB THR A 41 7.815 5.314 3.835 1.00 43.13 H new ATOM 0 HG1 THR A 41 9.803 6.317 3.023 1.00 73.13 H new ATOM 0 HG21 THR A 41 8.236 5.557 1.400 1.00 0.01 H new ATOM 0 HG22 THR A 41 6.509 5.720 1.795 1.00 0.01 H new ATOM 0 HG23 THR A 41 7.480 7.168 1.439 1.00 0.01 H new ATOM 624 N GLU A 42 4.424 7.235 3.678 1.00 75.51 N ATOM 625 CA GLU A 42 3.028 6.796 3.733 1.00 31.04 C ATOM 626 C GLU A 42 2.689 6.076 2.414 1.00 43.31 C ATOM 627 O GLU A 42 2.572 6.717 1.368 1.00 30.11 O ATOM 628 CB GLU A 42 2.128 8.051 3.949 1.00 40.54 C ATOM 629 CG GLU A 42 2.532 8.921 5.171 1.00 72.11 C ATOM 630 CD GLU A 42 1.877 10.313 5.170 1.00 44.14 C ATOM 631 OE1 GLU A 42 0.739 10.454 5.680 1.00 3.31 O ATOM 632 OE2 GLU A 42 2.495 11.275 4.641 1.00 51.10 O ATOM 0 H GLU A 42 4.553 8.138 3.222 1.00 75.51 H new ATOM 0 HA GLU A 42 2.858 6.102 4.556 1.00 31.04 H new ATOM 0 HB2 GLU A 42 2.162 8.668 3.051 1.00 40.54 H new ATOM 0 HB3 GLU A 42 1.095 7.726 4.074 1.00 40.54 H new ATOM 0 HG2 GLU A 42 2.257 8.398 6.087 1.00 72.11 H new ATOM 0 HG3 GLU A 42 3.616 9.037 5.183 1.00 72.11 H new ATOM 639 N VAL A 43 2.532 4.740 2.463 1.00 34.20 N ATOM 640 CA VAL A 43 2.238 3.949 1.255 1.00 10.23 C ATOM 641 C VAL A 43 0.716 3.807 1.131 1.00 12.05 C ATOM 642 O VAL A 43 0.093 3.002 1.828 1.00 2.32 O ATOM 643 CB VAL A 43 2.923 2.534 1.278 1.00 54.24 C ATOM 644 CG1 VAL A 43 2.653 1.759 -0.038 1.00 64.04 C ATOM 645 CG2 VAL A 43 4.440 2.657 1.557 1.00 2.21 C ATOM 0 H VAL A 43 2.603 4.190 3.319 1.00 34.20 H new ATOM 0 HA VAL A 43 2.648 4.472 0.391 1.00 10.23 H new ATOM 0 HB VAL A 43 2.481 1.961 2.093 1.00 54.24 H new ATOM 0 HG11 VAL A 43 3.139 0.784 0.007 1.00 64.04 H new ATOM 0 HG12 VAL A 43 1.579 1.623 -0.167 1.00 64.04 H new ATOM 0 HG13 VAL A 43 3.051 2.324 -0.881 1.00 64.04 H new ATOM 0 HG21 VAL A 43 4.890 1.664 1.568 1.00 2.21 H new ATOM 0 HG22 VAL A 43 4.906 3.258 0.776 1.00 2.21 H new ATOM 0 HG23 VAL A 43 4.594 3.136 2.524 1.00 2.21 H new ATOM 655 N VAL A 44 0.134 4.621 0.238 1.00 30.32 N ATOM 656 CA VAL A 44 -1.315 4.701 0.041 1.00 64.32 C ATOM 657 C VAL A 44 -1.712 3.797 -1.137 1.00 42.14 C ATOM 658 O VAL A 44 -1.409 4.102 -2.301 1.00 61.11 O ATOM 659 CB VAL A 44 -1.743 6.195 -0.229 1.00 13.35 C ATOM 660 CG1 VAL A 44 -3.273 6.338 -0.382 1.00 25.43 C ATOM 661 CG2 VAL A 44 -1.202 7.135 0.880 1.00 24.24 C ATOM 0 H VAL A 44 0.663 5.246 -0.371 1.00 30.32 H new ATOM 0 HA VAL A 44 -1.829 4.360 0.940 1.00 64.32 H new ATOM 0 HB VAL A 44 -1.296 6.494 -1.177 1.00 13.35 H new ATOM 0 HG11 VAL A 44 -3.524 7.382 -0.567 1.00 25.43 H new ATOM 0 HG12 VAL A 44 -3.613 5.729 -1.220 1.00 25.43 H new ATOM 0 HG13 VAL A 44 -3.763 6.003 0.532 1.00 25.43 H new ATOM 0 HG21 VAL A 44 -1.510 8.159 0.671 1.00 24.24 H new ATOM 0 HG22 VAL A 44 -1.601 6.826 1.846 1.00 24.24 H new ATOM 0 HG23 VAL A 44 -0.114 7.081 0.903 1.00 24.24 H new ATOM 671 N ILE A 45 -2.381 2.680 -0.826 1.00 43.02 N ATOM 672 CA ILE A 45 -2.839 1.715 -1.832 1.00 13.41 C ATOM 673 C ILE A 45 -4.361 1.874 -2.021 1.00 35.11 C ATOM 674 O ILE A 45 -5.126 1.776 -1.055 1.00 64.11 O ATOM 675 CB ILE A 45 -2.508 0.234 -1.406 1.00 2.40 C ATOM 676 CG1 ILE A 45 -0.988 0.068 -1.090 1.00 23.03 C ATOM 677 CG2 ILE A 45 -2.971 -0.770 -2.494 1.00 32.25 C ATOM 678 CD1 ILE A 45 -0.580 -1.305 -0.578 1.00 2.04 C ATOM 0 H ILE A 45 -2.620 2.420 0.131 1.00 43.02 H new ATOM 0 HA ILE A 45 -2.317 1.916 -2.768 1.00 13.41 H new ATOM 0 HB ILE A 45 -3.060 0.013 -0.493 1.00 2.40 H new ATOM 0 HG12 ILE A 45 -0.419 0.285 -1.994 1.00 23.03 H new ATOM 0 HG13 ILE A 45 -0.704 0.814 -0.348 1.00 23.03 H new ATOM 0 HG21 ILE A 45 -2.732 -1.785 -2.178 1.00 32.25 H new ATOM 0 HG22 ILE A 45 -4.048 -0.679 -2.639 1.00 32.25 H new ATOM 0 HG23 ILE A 45 -2.459 -0.552 -3.431 1.00 32.25 H new ATOM 0 HD11 ILE A 45 0.493 -1.318 -0.388 1.00 2.04 H new ATOM 0 HD12 ILE A 45 -1.115 -1.522 0.347 1.00 2.04 H new ATOM 0 HD13 ILE A 45 -0.826 -2.060 -1.325 1.00 2.04 H new ATOM 690 N TRP A 46 -4.777 2.157 -3.251 1.00 22.05 N ATOM 691 CA TRP A 46 -6.182 2.201 -3.653 1.00 75.20 C ATOM 692 C TRP A 46 -6.569 0.846 -4.253 1.00 13.41 C ATOM 693 O TRP A 46 -5.827 0.302 -5.096 1.00 25.34 O ATOM 694 CB TRP A 46 -6.388 3.325 -4.694 1.00 74.34 C ATOM 695 CG TRP A 46 -6.254 4.720 -4.122 1.00 72.41 C ATOM 696 CD1 TRP A 46 -5.098 5.397 -3.826 1.00 45.41 C ATOM 697 CD2 TRP A 46 -7.335 5.612 -3.802 1.00 24.22 C ATOM 698 NE1 TRP A 46 -5.396 6.645 -3.332 1.00 42.44 N ATOM 699 CE2 TRP A 46 -6.762 6.802 -3.313 1.00 13.23 C ATOM 700 CE3 TRP A 46 -8.732 5.510 -3.870 1.00 32.52 C ATOM 701 CZ2 TRP A 46 -7.537 7.883 -2.901 1.00 32.51 C ATOM 702 CZ3 TRP A 46 -9.500 6.586 -3.471 1.00 52.52 C ATOM 703 CH2 TRP A 46 -8.902 7.763 -2.996 1.00 52.24 C ATOM 0 H TRP A 46 -4.134 2.367 -4.014 1.00 22.05 H new ATOM 0 HA TRP A 46 -6.812 2.407 -2.787 1.00 75.20 H new ATOM 0 HB2 TRP A 46 -5.662 3.201 -5.497 1.00 74.34 H new ATOM 0 HB3 TRP A 46 -7.377 3.218 -5.139 1.00 74.34 H new ATOM 0 HD1 TRP A 46 -4.100 5.007 -3.961 1.00 45.41 H new ATOM 0 HE1 TRP A 46 -4.715 7.341 -3.029 1.00 42.44 H new ATOM 0 HE3 TRP A 46 -9.199 4.605 -4.229 1.00 32.52 H new ATOM 0 HZ2 TRP A 46 -7.081 8.785 -2.520 1.00 32.51 H new ATOM 0 HZ3 TRP A 46 -10.577 6.521 -3.525 1.00 52.52 H new ATOM 0 HH2 TRP A 46 -9.528 8.592 -2.699 1.00 52.24 H new ATOM 714 N THR A 47 -7.703 0.294 -3.800 1.00 11.42 N ATOM 715 CA THR A 47 -8.278 -0.935 -4.359 1.00 52.31 C ATOM 716 C THR A 47 -9.256 -0.596 -5.500 1.00 4.45 C ATOM 717 O THR A 47 -9.597 0.586 -5.712 1.00 42.24 O ATOM 718 CB THR A 47 -9.013 -1.754 -3.252 1.00 1.12 C ATOM 719 OG1 THR A 47 -10.093 -0.982 -2.715 1.00 73.13 O ATOM 720 CG2 THR A 47 -8.055 -2.162 -2.116 1.00 45.11 C ATOM 0 H THR A 47 -8.248 0.689 -3.034 1.00 11.42 H new ATOM 0 HA THR A 47 -7.465 -1.542 -4.757 1.00 52.31 H new ATOM 0 HB THR A 47 -9.399 -2.664 -3.711 1.00 1.12 H new ATOM 0 HG1 THR A 47 -9.734 -0.254 -2.166 1.00 73.13 H new ATOM 0 HG21 THR A 47 -8.603 -2.730 -1.364 1.00 45.11 H new ATOM 0 HG22 THR A 47 -7.251 -2.777 -2.521 1.00 45.11 H new ATOM 0 HG23 THR A 47 -7.632 -1.268 -1.658 1.00 45.11 H new ATOM 728 N LYS A 48 -9.691 -1.635 -6.241 1.00 41.34 N ATOM 729 CA LYS A 48 -10.670 -1.504 -7.337 1.00 51.14 C ATOM 730 C LYS A 48 -12.084 -1.257 -6.783 1.00 4.14 C ATOM 731 O LYS A 48 -12.969 -0.782 -7.498 1.00 33.51 O ATOM 732 CB LYS A 48 -10.634 -2.763 -8.250 1.00 31.21 C ATOM 733 CG LYS A 48 -9.279 -2.981 -8.977 1.00 21.53 C ATOM 734 CD LYS A 48 -9.275 -4.221 -9.902 1.00 14.52 C ATOM 735 CE LYS A 48 -10.310 -4.131 -11.046 1.00 42.30 C ATOM 736 NZ LYS A 48 -10.078 -2.953 -11.927 1.00 42.02 N ATOM 0 H LYS A 48 -9.371 -2.592 -6.095 1.00 41.34 H new ATOM 0 HA LYS A 48 -10.398 -0.639 -7.942 1.00 51.14 H new ATOM 0 HB2 LYS A 48 -10.856 -3.643 -7.646 1.00 31.21 H new ATOM 0 HB3 LYS A 48 -11.425 -2.681 -8.996 1.00 31.21 H new ATOM 0 HG2 LYS A 48 -9.044 -2.095 -9.567 1.00 21.53 H new ATOM 0 HG3 LYS A 48 -8.489 -3.088 -8.234 1.00 21.53 H new ATOM 0 HD2 LYS A 48 -8.280 -4.344 -10.330 1.00 14.52 H new ATOM 0 HD3 LYS A 48 -9.478 -5.111 -9.306 1.00 14.52 H new ATOM 0 HE2 LYS A 48 -10.268 -5.042 -11.643 1.00 42.30 H new ATOM 0 HE3 LYS A 48 -11.313 -4.073 -10.622 1.00 42.30 H new ATOM 0 HZ1 LYS A 48 -10.743 -2.981 -12.727 1.00 42.02 H new ATOM 0 HZ2 LYS A 48 -10.227 -2.079 -11.384 1.00 42.02 H new ATOM 0 HZ3 LYS A 48 -9.102 -2.975 -12.287 1.00 42.02 H new ATOM 750 N MET A 49 -12.275 -1.552 -5.479 1.00 14.12 N ATOM 751 CA MET A 49 -13.481 -1.157 -4.722 1.00 14.25 C ATOM 752 C MET A 49 -13.393 0.322 -4.280 1.00 45.33 C ATOM 753 O MET A 49 -14.245 0.783 -3.509 1.00 31.32 O ATOM 754 CB MET A 49 -13.684 -2.064 -3.472 1.00 2.54 C ATOM 755 CG MET A 49 -13.935 -3.541 -3.783 1.00 34.41 C ATOM 756 SD MET A 49 -14.259 -4.517 -2.303 1.00 14.13 S ATOM 757 CE MET A 49 -14.297 -6.187 -2.955 1.00 35.20 C ATOM 0 H MET A 49 -11.596 -2.071 -4.922 1.00 14.12 H new ATOM 0 HA MET A 49 -14.337 -1.280 -5.386 1.00 14.25 H new ATOM 0 HB2 MET A 49 -12.801 -1.986 -2.837 1.00 2.54 H new ATOM 0 HB3 MET A 49 -14.526 -1.681 -2.896 1.00 2.54 H new ATOM 0 HG2 MET A 49 -14.783 -3.626 -4.462 1.00 34.41 H new ATOM 0 HG3 MET A 49 -13.069 -3.951 -4.302 1.00 34.41 H new ATOM 0 HE1 MET A 49 -14.489 -6.890 -2.144 1.00 35.20 H new ATOM 0 HE2 MET A 49 -15.088 -6.269 -3.701 1.00 35.20 H new ATOM 0 HE3 MET A 49 -13.337 -6.419 -3.417 1.00 35.20 H new ATOM 767 N LYS A 50 -12.338 1.043 -4.758 1.00 64.32 N ATOM 768 CA LYS A 50 -12.108 2.483 -4.478 1.00 65.12 C ATOM 769 C LYS A 50 -11.815 2.737 -2.994 1.00 42.24 C ATOM 770 O LYS A 50 -11.860 3.881 -2.528 1.00 50.40 O ATOM 771 CB LYS A 50 -13.304 3.351 -4.990 1.00 14.03 C ATOM 772 CG LYS A 50 -13.494 3.325 -6.527 1.00 61.21 C ATOM 773 CD LYS A 50 -12.322 3.994 -7.285 1.00 2.11 C ATOM 774 CE LYS A 50 -12.113 5.463 -6.873 1.00 33.42 C ATOM 775 NZ LYS A 50 -11.010 6.110 -7.626 1.00 10.44 N ATOM 0 H LYS A 50 -11.619 0.632 -5.354 1.00 64.32 H new ATOM 0 HA LYS A 50 -11.218 2.787 -5.029 1.00 65.12 H new ATOM 0 HB2 LYS A 50 -14.221 3.002 -4.516 1.00 14.03 H new ATOM 0 HB3 LYS A 50 -13.153 4.382 -4.671 1.00 14.03 H new ATOM 0 HG2 LYS A 50 -13.594 2.292 -6.859 1.00 61.21 H new ATOM 0 HG3 LYS A 50 -14.424 3.833 -6.783 1.00 61.21 H new ATOM 0 HD2 LYS A 50 -11.406 3.434 -7.097 1.00 2.11 H new ATOM 0 HD3 LYS A 50 -12.512 3.945 -8.357 1.00 2.11 H new ATOM 0 HE2 LYS A 50 -13.036 6.019 -7.037 1.00 33.42 H new ATOM 0 HE3 LYS A 50 -11.898 5.511 -5.806 1.00 33.42 H new ATOM 0 HZ1 LYS A 50 -10.908 7.097 -7.313 1.00 10.44 H new ATOM 0 HZ2 LYS A 50 -10.122 5.598 -7.450 1.00 10.44 H new ATOM 0 HZ3 LYS A 50 -11.225 6.090 -8.643 1.00 10.44 H new ATOM 789 N LYS A 51 -11.458 1.663 -2.274 1.00 65.15 N ATOM 790 CA LYS A 51 -11.272 1.695 -0.832 1.00 32.23 C ATOM 791 C LYS A 51 -9.788 2.003 -0.540 1.00 5.44 C ATOM 792 O LYS A 51 -8.886 1.386 -1.124 1.00 3.54 O ATOM 793 CB LYS A 51 -11.763 0.341 -0.221 1.00 33.24 C ATOM 794 CG LYS A 51 -11.995 0.321 1.314 1.00 54.44 C ATOM 795 CD LYS A 51 -10.702 0.135 2.139 1.00 61.21 C ATOM 796 CE LYS A 51 -10.949 0.200 3.651 1.00 75.34 C ATOM 797 NZ LYS A 51 -9.690 0.057 4.426 1.00 24.12 N ATOM 0 H LYS A 51 -11.291 0.746 -2.687 1.00 65.15 H new ATOM 0 HA LYS A 51 -11.865 2.480 -0.362 1.00 32.23 H new ATOM 0 HB2 LYS A 51 -12.696 0.063 -0.711 1.00 33.24 H new ATOM 0 HB3 LYS A 51 -11.032 -0.430 -0.466 1.00 33.24 H new ATOM 0 HG2 LYS A 51 -12.473 1.254 1.612 1.00 54.44 H new ATOM 0 HG3 LYS A 51 -12.688 -0.484 1.557 1.00 54.44 H new ATOM 0 HD2 LYS A 51 -10.252 -0.826 1.890 1.00 61.21 H new ATOM 0 HD3 LYS A 51 -9.984 0.905 1.859 1.00 61.21 H new ATOM 0 HE2 LYS A 51 -11.423 1.149 3.901 1.00 75.34 H new ATOM 0 HE3 LYS A 51 -11.644 -0.589 3.939 1.00 75.34 H new ATOM 0 HZ1 LYS A 51 -9.885 0.208 5.436 1.00 24.12 H new ATOM 0 HZ2 LYS A 51 -9.303 -0.898 4.287 1.00 24.12 H new ATOM 0 HZ3 LYS A 51 -8.999 0.761 4.098 1.00 24.12 H new ATOM 811 N VAL A 52 -9.572 2.991 0.344 1.00 1.25 N ATOM 812 CA VAL A 52 -8.236 3.467 0.731 1.00 13.10 C ATOM 813 C VAL A 52 -7.688 2.606 1.870 1.00 11.14 C ATOM 814 O VAL A 52 -8.369 2.398 2.879 1.00 2.11 O ATOM 815 CB VAL A 52 -8.264 4.974 1.199 1.00 32.51 C ATOM 816 CG1 VAL A 52 -6.856 5.457 1.635 1.00 63.13 C ATOM 817 CG2 VAL A 52 -8.829 5.884 0.097 1.00 1.20 C ATOM 0 H VAL A 52 -10.329 3.486 0.815 1.00 1.25 H new ATOM 0 HA VAL A 52 -7.595 3.390 -0.147 1.00 13.10 H new ATOM 0 HB VAL A 52 -8.923 5.035 2.065 1.00 32.51 H new ATOM 0 HG11 VAL A 52 -6.910 6.499 1.951 1.00 63.13 H new ATOM 0 HG12 VAL A 52 -6.502 4.844 2.464 1.00 63.13 H new ATOM 0 HG13 VAL A 52 -6.165 5.368 0.797 1.00 63.13 H new ATOM 0 HG21 VAL A 52 -8.837 6.917 0.446 1.00 1.20 H new ATOM 0 HG22 VAL A 52 -8.205 5.807 -0.794 1.00 1.20 H new ATOM 0 HG23 VAL A 52 -9.846 5.575 -0.144 1.00 1.20 H new ATOM 827 N ILE A 53 -6.470 2.093 1.692 1.00 41.20 N ATOM 828 CA ILE A 53 -5.681 1.468 2.764 1.00 22.54 C ATOM 829 C ILE A 53 -4.293 2.116 2.770 1.00 1.53 C ATOM 830 O ILE A 53 -3.847 2.671 1.749 1.00 72.12 O ATOM 831 CB ILE A 53 -5.561 -0.103 2.618 1.00 24.20 C ATOM 832 CG1 ILE A 53 -4.911 -0.502 1.262 1.00 65.05 C ATOM 833 CG2 ILE A 53 -6.935 -0.781 2.791 1.00 11.42 C ATOM 834 CD1 ILE A 53 -4.629 -1.983 1.094 1.00 2.24 C ATOM 0 H ILE A 53 -5.994 2.098 0.790 1.00 41.20 H new ATOM 0 HA ILE A 53 -6.196 1.636 3.710 1.00 22.54 H new ATOM 0 HB ILE A 53 -4.906 -0.457 3.414 1.00 24.20 H new ATOM 0 HG12 ILE A 53 -5.567 -0.179 0.454 1.00 65.05 H new ATOM 0 HG13 ILE A 53 -3.975 0.045 1.151 1.00 65.05 H new ATOM 0 HG21 ILE A 53 -6.824 -1.860 2.686 1.00 11.42 H new ATOM 0 HG22 ILE A 53 -7.332 -0.552 3.780 1.00 11.42 H new ATOM 0 HG23 ILE A 53 -7.622 -0.411 2.030 1.00 11.42 H new ATOM 0 HD11 ILE A 53 -4.177 -2.159 0.118 1.00 2.24 H new ATOM 0 HD12 ILE A 53 -3.945 -2.314 1.876 1.00 2.24 H new ATOM 0 HD13 ILE A 53 -5.562 -2.542 1.168 1.00 2.24 H new ATOM 846 N CYS A 54 -3.624 2.064 3.913 1.00 60.42 N ATOM 847 CA CYS A 54 -2.264 2.573 4.076 1.00 25.42 C ATOM 848 C CYS A 54 -1.432 1.533 4.806 1.00 31.41 C ATOM 849 O CYS A 54 -1.906 0.920 5.767 1.00 12.45 O ATOM 850 CB CYS A 54 -2.263 3.899 4.854 1.00 64.11 C ATOM 851 SG CYS A 54 -0.598 4.605 5.101 1.00 70.32 S ATOM 0 H CYS A 54 -4.013 1.662 4.766 1.00 60.42 H new ATOM 0 HA CYS A 54 -1.835 2.765 3.093 1.00 25.42 H new ATOM 0 HB2 CYS A 54 -2.879 4.623 4.321 1.00 64.11 H new ATOM 0 HB3 CYS A 54 -2.728 3.739 5.827 1.00 64.11 H new ATOM 856 N VAL A 55 -0.207 1.301 4.330 1.00 51.22 N ATOM 857 CA VAL A 55 0.756 0.403 4.976 1.00 62.44 C ATOM 858 C VAL A 55 2.101 1.108 5.120 1.00 55.24 C ATOM 859 O VAL A 55 2.351 2.146 4.495 1.00 64.03 O ATOM 860 CB VAL A 55 0.947 -0.958 4.198 1.00 31.43 C ATOM 861 CG1 VAL A 55 -0.361 -1.766 4.177 1.00 64.14 C ATOM 862 CG2 VAL A 55 1.486 -0.737 2.763 1.00 40.41 C ATOM 0 H VAL A 55 0.149 1.734 3.478 1.00 51.22 H new ATOM 0 HA VAL A 55 0.351 0.154 5.957 1.00 62.44 H new ATOM 0 HB VAL A 55 1.698 -1.535 4.737 1.00 31.43 H new ATOM 0 HG11 VAL A 55 -0.204 -2.699 3.636 1.00 64.14 H new ATOM 0 HG12 VAL A 55 -0.669 -1.987 5.199 1.00 64.14 H new ATOM 0 HG13 VAL A 55 -1.139 -1.186 3.681 1.00 64.14 H new ATOM 0 HG21 VAL A 55 1.602 -1.700 2.266 1.00 40.41 H new ATOM 0 HG22 VAL A 55 0.784 -0.121 2.202 1.00 40.41 H new ATOM 0 HG23 VAL A 55 2.452 -0.235 2.811 1.00 40.41 H new ATOM 872 N ASN A 56 2.939 0.539 5.981 1.00 55.33 N ATOM 873 CA ASN A 56 4.343 0.926 6.113 1.00 0.32 C ATOM 874 C ASN A 56 5.163 0.139 5.076 1.00 14.10 C ATOM 875 O ASN A 56 4.830 -1.022 4.802 1.00 61.33 O ATOM 876 CB ASN A 56 4.834 0.651 7.562 1.00 11.32 C ATOM 877 CG ASN A 56 4.155 1.548 8.603 1.00 72.41 C ATOM 878 OD1 ASN A 56 3.826 2.707 8.335 1.00 33.11 O ATOM 879 ND2 ASN A 56 3.973 1.035 9.804 1.00 72.42 N ATOM 0 H ASN A 56 2.662 -0.211 6.614 1.00 55.33 H new ATOM 0 HA ASN A 56 4.468 1.992 5.925 1.00 0.32 H new ATOM 0 HB2 ASN A 56 4.646 -0.393 7.812 1.00 11.32 H new ATOM 0 HB3 ASN A 56 5.913 0.801 7.609 1.00 11.32 H new ATOM 0 HD21 ASN A 56 3.550 1.599 10.541 1.00 72.42 H new ATOM 0 HD22 ASN A 56 4.255 0.074 9.996 1.00 72.42 H new ATOM 886 N PRO A 57 6.260 0.727 4.494 1.00 14.33 N ATOM 887 CA PRO A 57 7.059 0.073 3.418 1.00 23.31 C ATOM 888 C PRO A 57 7.790 -1.209 3.884 1.00 74.23 C ATOM 889 O PRO A 57 8.316 -1.961 3.056 1.00 23.43 O ATOM 890 CB PRO A 57 8.053 1.184 2.983 1.00 75.23 C ATOM 891 CG PRO A 57 8.180 2.061 4.193 1.00 61.11 C ATOM 892 CD PRO A 57 6.801 2.084 4.820 1.00 33.04 C ATOM 0 HA PRO A 57 6.427 -0.284 2.605 1.00 23.31 H new ATOM 0 HB2 PRO A 57 9.016 0.765 2.693 1.00 75.23 H new ATOM 0 HB3 PRO A 57 7.676 1.741 2.125 1.00 75.23 H new ATOM 0 HG2 PRO A 57 8.921 1.666 4.888 1.00 61.11 H new ATOM 0 HG3 PRO A 57 8.503 3.065 3.918 1.00 61.11 H new ATOM 0 HD2 PRO A 57 6.850 2.251 5.896 1.00 33.04 H new ATOM 0 HD3 PRO A 57 6.181 2.877 4.402 1.00 33.04 H new ATOM 900 N ARG A 58 7.796 -1.459 5.211 1.00 31.03 N ATOM 901 CA ARG A 58 8.436 -2.649 5.805 1.00 2.33 C ATOM 902 C ARG A 58 7.596 -3.925 5.574 1.00 61.12 C ATOM 903 O ARG A 58 8.089 -5.039 5.812 1.00 63.00 O ATOM 904 CB ARG A 58 8.683 -2.426 7.323 1.00 52.24 C ATOM 905 CG ARG A 58 9.537 -1.176 7.668 1.00 11.13 C ATOM 906 CD ARG A 58 9.979 -1.150 9.143 1.00 43.25 C ATOM 907 NE ARG A 58 8.841 -1.163 10.085 1.00 45.05 N ATOM 908 CZ ARG A 58 8.900 -1.566 11.368 1.00 70.24 C ATOM 909 NH1 ARG A 58 10.038 -2.008 11.898 1.00 60.11 N ATOM 910 NH2 ARG A 58 7.808 -1.505 12.120 1.00 13.44 N ATOM 0 H ARG A 58 7.359 -0.843 5.897 1.00 31.03 H new ATOM 0 HA ARG A 58 9.395 -2.794 5.307 1.00 2.33 H new ATOM 0 HB2 ARG A 58 7.719 -2.340 7.825 1.00 52.24 H new ATOM 0 HB3 ARG A 58 9.176 -3.309 7.730 1.00 52.24 H new ATOM 0 HG2 ARG A 58 10.419 -1.155 7.028 1.00 11.13 H new ATOM 0 HG3 ARG A 58 8.962 -0.276 7.449 1.00 11.13 H new ATOM 0 HD2 ARG A 58 10.618 -2.011 9.341 1.00 43.25 H new ATOM 0 HD3 ARG A 58 10.581 -0.259 9.321 1.00 43.25 H new ATOM 0 HE ARG A 58 7.939 -0.841 9.735 1.00 45.05 H new ATOM 0 HH11 ARG A 58 10.884 -2.045 11.330 1.00 60.11 H new ATOM 0 HH12 ARG A 58 10.064 -2.309 12.872 1.00 60.11 H new ATOM 0 HH21 ARG A 58 6.935 -1.155 11.724 1.00 13.44 H new ATOM 0 HH22 ARG A 58 7.842 -1.808 13.093 1.00 13.44 H new ATOM 924 N ALA A 59 6.330 -3.741 5.126 1.00 4.34 N ATOM 925 CA ALA A 59 5.403 -4.838 4.796 1.00 51.02 C ATOM 926 C ALA A 59 6.030 -5.781 3.745 1.00 72.24 C ATOM 927 O ALA A 59 6.304 -5.370 2.611 1.00 32.10 O ATOM 928 CB ALA A 59 4.057 -4.260 4.307 1.00 12.20 C ATOM 0 H ALA A 59 5.925 -2.816 4.984 1.00 4.34 H new ATOM 0 HA ALA A 59 5.214 -5.428 5.693 1.00 51.02 H new ATOM 0 HB1 ALA A 59 3.377 -5.077 4.065 1.00 12.20 H new ATOM 0 HB2 ALA A 59 3.619 -3.644 5.092 1.00 12.20 H new ATOM 0 HB3 ALA A 59 4.224 -3.651 3.418 1.00 12.20 H new ATOM 934 N LYS A 60 6.272 -7.039 4.158 1.00 53.22 N ATOM 935 CA LYS A 60 7.010 -8.040 3.365 1.00 30.21 C ATOM 936 C LYS A 60 6.252 -8.447 2.087 1.00 34.23 C ATOM 937 O LYS A 60 6.877 -8.734 1.063 1.00 3.44 O ATOM 938 CB LYS A 60 7.328 -9.292 4.224 1.00 45.23 C ATOM 939 CG LYS A 60 8.155 -9.000 5.496 1.00 0.23 C ATOM 940 CD LYS A 60 8.593 -10.294 6.235 1.00 4.23 C ATOM 941 CE LYS A 60 9.519 -11.189 5.386 1.00 10.01 C ATOM 942 NZ LYS A 60 10.011 -12.377 6.137 1.00 64.21 N ATOM 0 H LYS A 60 5.957 -7.393 5.061 1.00 53.22 H new ATOM 0 HA LYS A 60 7.945 -7.574 3.054 1.00 30.21 H new ATOM 0 HB2 LYS A 60 6.390 -9.765 4.516 1.00 45.23 H new ATOM 0 HB3 LYS A 60 7.870 -10.011 3.610 1.00 45.23 H new ATOM 0 HG2 LYS A 60 9.040 -8.424 5.225 1.00 0.23 H new ATOM 0 HG3 LYS A 60 7.566 -8.381 6.173 1.00 0.23 H new ATOM 0 HD2 LYS A 60 9.105 -10.023 7.158 1.00 4.23 H new ATOM 0 HD3 LYS A 60 7.707 -10.862 6.517 1.00 4.23 H new ATOM 0 HE2 LYS A 60 8.982 -11.522 4.498 1.00 10.01 H new ATOM 0 HE3 LYS A 60 10.371 -10.602 5.043 1.00 10.01 H new ATOM 0 HZ1 LYS A 60 10.628 -12.945 5.522 1.00 64.21 H new ATOM 0 HZ2 LYS A 60 10.547 -12.063 6.971 1.00 64.21 H new ATOM 0 HZ3 LYS A 60 9.202 -12.954 6.443 1.00 64.21 H new ATOM 956 N TRP A 61 4.904 -8.448 2.160 1.00 5.54 N ATOM 957 CA TRP A 61 4.038 -8.814 1.020 1.00 25.25 C ATOM 958 C TRP A 61 4.074 -7.720 -0.076 1.00 24.10 C ATOM 959 O TRP A 61 3.827 -8.007 -1.245 1.00 11.53 O ATOM 960 CB TRP A 61 2.570 -9.076 1.492 1.00 43.11 C ATOM 961 CG TRP A 61 1.803 -7.835 1.934 1.00 13.15 C ATOM 962 CD1 TRP A 61 1.729 -7.303 3.193 1.00 64.25 C ATOM 963 CD2 TRP A 61 0.993 -6.980 1.096 1.00 70.24 C ATOM 964 NE1 TRP A 61 0.932 -6.182 3.184 1.00 54.24 N ATOM 965 CE2 TRP A 61 0.475 -5.965 1.910 1.00 64.23 C ATOM 966 CE3 TRP A 61 0.672 -6.984 -0.272 1.00 15.31 C ATOM 967 CZ2 TRP A 61 -0.349 -4.963 1.405 1.00 75.34 C ATOM 968 CZ3 TRP A 61 -0.145 -5.991 -0.767 1.00 3.22 C ATOM 969 CH2 TRP A 61 -0.647 -4.994 0.071 1.00 13.03 C ATOM 0 H TRP A 61 4.389 -8.197 3.004 1.00 5.54 H new ATOM 0 HA TRP A 61 4.425 -9.738 0.590 1.00 25.25 H new ATOM 0 HB2 TRP A 61 2.023 -9.552 0.679 1.00 43.11 H new ATOM 0 HB3 TRP A 61 2.592 -9.785 2.320 1.00 43.11 H new ATOM 0 HD1 TRP A 61 2.224 -7.704 4.065 1.00 64.25 H new ATOM 0 HE1 TRP A 61 0.715 -5.604 3.996 1.00 54.24 H new ATOM 0 HE3 TRP A 61 1.059 -7.753 -0.925 1.00 15.31 H new ATOM 0 HZ2 TRP A 61 -0.740 -4.187 2.046 1.00 75.34 H new ATOM 0 HZ3 TRP A 61 -0.400 -5.984 -1.816 1.00 3.22 H new ATOM 0 HH2 TRP A 61 -1.286 -4.229 -0.344 1.00 13.03 H new ATOM 980 N LEU A 62 4.366 -6.464 0.330 1.00 31.12 N ATOM 981 CA LEU A 62 4.417 -5.301 -0.583 1.00 64.22 C ATOM 982 C LEU A 62 5.585 -5.442 -1.585 1.00 12.22 C ATOM 983 O LEU A 62 5.486 -4.985 -2.730 1.00 23.23 O ATOM 984 CB LEU A 62 4.547 -3.990 0.240 1.00 73.23 C ATOM 985 CG LEU A 62 4.606 -2.653 -0.570 1.00 60.50 C ATOM 986 CD1 LEU A 62 3.299 -2.391 -1.338 1.00 54.31 C ATOM 987 CD2 LEU A 62 4.966 -1.465 0.337 1.00 35.02 C ATOM 0 H LEU A 62 4.573 -6.229 1.301 1.00 31.12 H new ATOM 0 HA LEU A 62 3.491 -5.263 -1.157 1.00 64.22 H new ATOM 0 HB2 LEU A 62 3.702 -3.934 0.927 1.00 73.23 H new ATOM 0 HB3 LEU A 62 5.449 -4.059 0.849 1.00 73.23 H new ATOM 0 HG LEU A 62 5.400 -2.760 -1.309 1.00 60.50 H new ATOM 0 HD11 LEU A 62 3.381 -1.453 -1.887 1.00 54.31 H new ATOM 0 HD12 LEU A 62 3.119 -3.207 -2.038 1.00 54.31 H new ATOM 0 HD13 LEU A 62 2.470 -2.327 -0.634 1.00 54.31 H new ATOM 0 HD21 LEU A 62 4.999 -0.551 -0.256 1.00 35.02 H new ATOM 0 HD22 LEU A 62 4.214 -1.363 1.119 1.00 35.02 H new ATOM 0 HD23 LEU A 62 5.941 -1.637 0.792 1.00 35.02 H new ATOM 999 N GLN A 63 6.668 -6.129 -1.139 1.00 20.02 N ATOM 1000 CA GLN A 63 7.862 -6.418 -1.971 1.00 63.13 C ATOM 1001 C GLN A 63 7.490 -7.232 -3.224 1.00 42.45 C ATOM 1002 O GLN A 63 8.171 -7.134 -4.237 1.00 1.32 O ATOM 1003 CB GLN A 63 8.934 -7.196 -1.170 1.00 33.23 C ATOM 1004 CG GLN A 63 9.479 -6.478 0.073 1.00 44.03 C ATOM 1005 CD GLN A 63 10.516 -7.322 0.814 1.00 25.22 C ATOM 1006 OE1 GLN A 63 11.718 -7.227 0.560 1.00 45.53 O ATOM 1007 NE2 GLN A 63 10.056 -8.208 1.692 1.00 20.32 N ATOM 0 H GLN A 63 6.737 -6.498 -0.191 1.00 20.02 H new ATOM 0 HA GLN A 63 8.270 -5.454 -2.276 1.00 63.13 H new ATOM 0 HB2 GLN A 63 8.509 -8.151 -0.860 1.00 33.23 H new ATOM 0 HB3 GLN A 63 9.769 -7.419 -1.835 1.00 33.23 H new ATOM 0 HG2 GLN A 63 9.928 -5.530 -0.224 1.00 44.03 H new ATOM 0 HG3 GLN A 63 8.655 -6.243 0.746 1.00 44.03 H new ATOM 0 HE21 GLN A 63 9.056 -8.265 1.883 1.00 20.32 H new ATOM 0 HE22 GLN A 63 10.703 -8.831 2.175 1.00 20.32 H new ATOM 1016 N ARG A 64 6.391 -8.016 -3.127 1.00 55.45 N ATOM 1017 CA ARG A 64 5.867 -8.819 -4.249 1.00 32.03 C ATOM 1018 C ARG A 64 5.434 -7.895 -5.402 1.00 44.03 C ATOM 1019 O ARG A 64 5.819 -8.099 -6.555 1.00 75.40 O ATOM 1020 CB ARG A 64 4.662 -9.693 -3.787 1.00 15.35 C ATOM 1021 CG ARG A 64 5.009 -10.812 -2.780 1.00 45.12 C ATOM 1022 CD ARG A 64 6.002 -11.840 -3.357 1.00 1.44 C ATOM 1023 NE ARG A 64 6.249 -12.950 -2.415 1.00 3.21 N ATOM 1024 CZ ARG A 64 5.912 -14.234 -2.620 1.00 52.25 C ATOM 1025 NH1 ARG A 64 5.301 -14.612 -3.735 1.00 0.13 N ATOM 1026 NH2 ARG A 64 6.202 -15.141 -1.702 1.00 31.11 N ATOM 0 H ARG A 64 5.846 -8.107 -2.270 1.00 55.45 H new ATOM 0 HA ARG A 64 6.660 -9.481 -4.598 1.00 32.03 H new ATOM 0 HB2 ARG A 64 3.912 -9.042 -3.338 1.00 15.35 H new ATOM 0 HB3 ARG A 64 4.204 -10.146 -4.666 1.00 15.35 H new ATOM 0 HG2 ARG A 64 5.434 -10.367 -1.880 1.00 45.12 H new ATOM 0 HG3 ARG A 64 4.094 -11.324 -2.481 1.00 45.12 H new ATOM 0 HD2 ARG A 64 5.611 -12.238 -4.293 1.00 1.44 H new ATOM 0 HD3 ARG A 64 6.944 -11.344 -3.590 1.00 1.44 H new ATOM 0 HE ARG A 64 6.714 -12.723 -1.536 1.00 3.21 H new ATOM 0 HH11 ARG A 64 5.080 -13.923 -4.454 1.00 0.13 H new ATOM 0 HH12 ARG A 64 5.053 -15.592 -3.874 1.00 0.13 H new ATOM 0 HH21 ARG A 64 6.679 -14.864 -0.844 1.00 31.11 H new ATOM 0 HH22 ARG A 64 5.949 -16.118 -1.852 1.00 31.11 H new ATOM 1040 N LEU A 65 4.673 -6.845 -5.039 1.00 21.11 N ATOM 1041 CA LEU A 65 4.112 -5.878 -6.000 1.00 73.45 C ATOM 1042 C LEU A 65 5.235 -5.014 -6.601 1.00 14.14 C ATOM 1043 O LEU A 65 5.307 -4.857 -7.820 1.00 44.25 O ATOM 1044 CB LEU A 65 3.022 -4.977 -5.330 1.00 33.23 C ATOM 1045 CG LEU A 65 1.560 -5.566 -5.190 1.00 71.43 C ATOM 1046 CD1 LEU A 65 0.872 -5.762 -6.574 1.00 20.44 C ATOM 1047 CD2 LEU A 65 1.523 -6.871 -4.345 1.00 54.31 C ATOM 0 H LEU A 65 4.430 -6.644 -4.069 1.00 21.11 H new ATOM 0 HA LEU A 65 3.631 -6.438 -6.802 1.00 73.45 H new ATOM 0 HB2 LEU A 65 3.373 -4.713 -4.333 1.00 33.23 H new ATOM 0 HB3 LEU A 65 2.956 -4.051 -5.901 1.00 33.23 H new ATOM 0 HG LEU A 65 0.983 -4.820 -4.644 1.00 71.43 H new ATOM 0 HD11 LEU A 65 -0.129 -6.168 -6.428 1.00 20.44 H new ATOM 0 HD12 LEU A 65 0.803 -4.802 -7.085 1.00 20.44 H new ATOM 0 HD13 LEU A 65 1.460 -6.453 -7.178 1.00 20.44 H new ATOM 0 HD21 LEU A 65 0.497 -7.233 -4.280 1.00 54.31 H new ATOM 0 HD22 LEU A 65 2.146 -7.629 -4.819 1.00 54.31 H new ATOM 0 HD23 LEU A 65 1.900 -6.666 -3.343 1.00 54.31 H new ATOM 1059 N LEU A 66 6.123 -4.510 -5.720 1.00 74.13 N ATOM 1060 CA LEU A 66 7.251 -3.636 -6.107 1.00 64.33 C ATOM 1061 C LEU A 66 8.199 -4.351 -7.093 1.00 30.31 C ATOM 1062 O LEU A 66 8.564 -3.796 -8.128 1.00 3.13 O ATOM 1063 CB LEU A 66 8.045 -3.173 -4.849 1.00 1.01 C ATOM 1064 CG LEU A 66 7.244 -2.365 -3.776 1.00 55.40 C ATOM 1065 CD1 LEU A 66 8.118 -2.064 -2.537 1.00 71.03 C ATOM 1066 CD2 LEU A 66 6.645 -1.070 -4.367 1.00 41.43 C ATOM 0 H LEU A 66 6.079 -4.697 -4.718 1.00 74.13 H new ATOM 0 HA LEU A 66 6.834 -2.761 -6.605 1.00 64.33 H new ATOM 0 HB2 LEU A 66 8.466 -4.056 -4.367 1.00 1.01 H new ATOM 0 HB3 LEU A 66 8.884 -2.561 -5.181 1.00 1.01 H new ATOM 0 HG LEU A 66 6.411 -2.989 -3.453 1.00 55.40 H new ATOM 0 HD11 LEU A 66 7.535 -1.501 -1.808 1.00 71.03 H new ATOM 0 HD12 LEU A 66 8.451 -3.001 -2.090 1.00 71.03 H new ATOM 0 HD13 LEU A 66 8.986 -1.477 -2.838 1.00 71.03 H new ATOM 0 HD21 LEU A 66 6.096 -0.536 -3.591 1.00 41.43 H new ATOM 0 HD22 LEU A 66 7.448 -0.437 -4.744 1.00 41.43 H new ATOM 0 HD23 LEU A 66 5.968 -1.322 -5.183 1.00 41.43 H new ATOM 1078 N ARG A 67 8.538 -5.609 -6.767 1.00 42.42 N ATOM 1079 CA ARG A 67 9.475 -6.428 -7.562 1.00 25.12 C ATOM 1080 C ARG A 67 8.776 -7.017 -8.804 1.00 33.22 C ATOM 1081 O ARG A 67 9.444 -7.438 -9.754 1.00 25.23 O ATOM 1082 CB ARG A 67 10.065 -7.537 -6.655 1.00 72.12 C ATOM 1083 CG ARG A 67 11.290 -8.293 -7.223 1.00 2.40 C ATOM 1084 CD ARG A 67 11.886 -9.283 -6.203 1.00 34.51 C ATOM 1085 NE ARG A 67 12.220 -8.625 -4.919 1.00 50.10 N ATOM 1086 CZ ARG A 67 12.182 -9.215 -3.706 1.00 2.44 C ATOM 1087 NH1 ARG A 67 11.823 -10.497 -3.576 1.00 23.43 N ATOM 1088 NH2 ARG A 67 12.492 -8.512 -2.618 1.00 30.44 N ATOM 0 H ARG A 67 8.171 -6.089 -5.945 1.00 42.42 H new ATOM 0 HA ARG A 67 10.289 -5.803 -7.929 1.00 25.12 H new ATOM 0 HB2 ARG A 67 10.349 -7.088 -5.703 1.00 72.12 H new ATOM 0 HB3 ARG A 67 9.280 -8.263 -6.444 1.00 72.12 H new ATOM 0 HG2 ARG A 67 10.996 -8.834 -8.123 1.00 2.40 H new ATOM 0 HG3 ARG A 67 12.054 -7.574 -7.518 1.00 2.40 H new ATOM 0 HD2 ARG A 67 11.175 -10.089 -6.023 1.00 34.51 H new ATOM 0 HD3 ARG A 67 12.784 -9.738 -6.621 1.00 34.51 H new ATOM 0 HE ARG A 67 12.502 -7.645 -4.954 1.00 50.10 H new ATOM 0 HH11 ARG A 67 11.573 -11.043 -4.401 1.00 23.43 H new ATOM 0 HH12 ARG A 67 11.799 -10.929 -2.652 1.00 23.43 H new ATOM 0 HH21 ARG A 67 12.757 -7.531 -2.703 1.00 30.44 H new ATOM 0 HH22 ARG A 67 12.464 -8.955 -1.700 1.00 30.44 H new ATOM 1102 N HIS A 68 7.422 -7.048 -8.795 1.00 63.42 N ATOM 1103 CA HIS A 68 6.627 -7.402 -9.993 1.00 23.24 C ATOM 1104 C HIS A 68 6.676 -6.258 -11.032 1.00 62.11 C ATOM 1105 O HIS A 68 6.602 -6.513 -12.239 1.00 13.10 O ATOM 1106 CB HIS A 68 5.161 -7.718 -9.613 1.00 70.13 C ATOM 1107 CG HIS A 68 4.323 -8.204 -10.768 1.00 12.14 C ATOM 1108 ND1 HIS A 68 3.426 -7.402 -11.441 1.00 32.31 N ATOM 1109 CD2 HIS A 68 4.270 -9.411 -11.381 1.00 14.35 C ATOM 1110 CE1 HIS A 68 2.877 -8.090 -12.417 1.00 75.22 C ATOM 1111 NE2 HIS A 68 3.367 -9.309 -12.400 1.00 41.01 N ATOM 0 H HIS A 68 6.859 -6.832 -7.972 1.00 63.42 H new ATOM 0 HA HIS A 68 7.065 -8.297 -10.435 1.00 23.24 H new ATOM 0 HB2 HIS A 68 5.154 -8.474 -8.828 1.00 70.13 H new ATOM 0 HB3 HIS A 68 4.703 -6.821 -9.196 1.00 70.13 H new ATOM 0 HD2 HIS A 68 4.837 -10.291 -11.113 1.00 14.35 H new ATOM 0 HE1 HIS A 68 2.145 -7.716 -13.117 1.00 75.22 H new ATOM 0 HE2 HIS A 68 3.114 -10.058 -13.044 1.00 41.01 H new ATOM 1120 N VAL A 69 6.809 -5.001 -10.542 1.00 42.34 N ATOM 1121 CA VAL A 69 6.951 -3.808 -11.418 1.00 21.41 C ATOM 1122 C VAL A 69 8.317 -3.847 -12.138 1.00 23.04 C ATOM 1123 O VAL A 69 8.486 -3.238 -13.200 1.00 52.53 O ATOM 1124 CB VAL A 69 6.785 -2.437 -10.632 1.00 44.33 C ATOM 1125 CG1 VAL A 69 6.873 -1.202 -11.571 1.00 72.42 C ATOM 1126 CG2 VAL A 69 5.459 -2.398 -9.839 1.00 54.45 C ATOM 0 H VAL A 69 6.821 -4.785 -9.545 1.00 42.34 H new ATOM 0 HA VAL A 69 6.142 -3.850 -12.148 1.00 21.41 H new ATOM 0 HB VAL A 69 7.618 -2.386 -9.931 1.00 44.33 H new ATOM 0 HG11 VAL A 69 6.754 -0.290 -10.985 1.00 72.42 H new ATOM 0 HG12 VAL A 69 7.844 -1.190 -12.067 1.00 72.42 H new ATOM 0 HG13 VAL A 69 6.084 -1.258 -12.321 1.00 72.42 H new ATOM 0 HG21 VAL A 69 5.377 -1.447 -9.313 1.00 54.45 H new ATOM 0 HG22 VAL A 69 4.620 -2.506 -10.527 1.00 54.45 H new ATOM 0 HG23 VAL A 69 5.443 -3.214 -9.117 1.00 54.45 H new ATOM 1136 N GLN A 70 9.290 -4.575 -11.539 1.00 11.33 N ATOM 1137 CA GLN A 70 10.601 -4.826 -12.159 1.00 14.22 C ATOM 1138 C GLN A 70 10.423 -5.743 -13.395 1.00 54.32 C ATOM 1139 O GLN A 70 10.501 -6.972 -13.312 1.00 70.12 O ATOM 1140 CB GLN A 70 11.589 -5.431 -11.121 1.00 62.13 C ATOM 1141 CG GLN A 70 13.045 -5.604 -11.616 1.00 12.21 C ATOM 1142 CD GLN A 70 13.957 -6.263 -10.569 1.00 53.33 C ATOM 1143 OE1 GLN A 70 14.105 -7.486 -10.532 1.00 40.32 O ATOM 1144 NE2 GLN A 70 14.565 -5.458 -9.702 1.00 3.43 N ATOM 0 H GLN A 70 9.183 -5.000 -10.618 1.00 11.33 H new ATOM 0 HA GLN A 70 11.032 -3.884 -12.497 1.00 14.22 H new ATOM 0 HB2 GLN A 70 11.597 -4.793 -10.237 1.00 62.13 H new ATOM 0 HB3 GLN A 70 11.211 -6.404 -10.809 1.00 62.13 H new ATOM 0 HG2 GLN A 70 13.046 -6.208 -12.523 1.00 12.21 H new ATOM 0 HG3 GLN A 70 13.451 -4.628 -11.882 1.00 12.21 H new ATOM 0 HE21 GLN A 70 14.424 -4.449 -9.757 1.00 3.43 H new ATOM 0 HE22 GLN A 70 15.173 -5.849 -8.982 1.00 3.43 H new