USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 505 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 82 SER OG : rot 180:sc= -0.385 USER MOD Set 1.2: A 93 THR OG1 : rot 180:sc= 0.844 USER MOD Set 1.3: A 106 GLN : amide:sc= -0.616! K(o=-0.16!,f=0.5) USER MOD Single : A 64 ASN : amide:sc= -2.04 K(o=-2,f=-0.82) USER MOD Single : A 65 THR OG1 : rot 162:sc= 0.44 USER MOD Single : A 68 MET CE :methyl -153:sc= -0.179 (180deg=-0.928) USER MOD Single : A 70 ASN : amide:sc= 0.277 K(o=0.28,f=-0.65) USER MOD Single : A 74 HIS : no HD1:sc= -0.0991 X(o=-0.099,f=-0.00057) USER MOD Single : A 78 TYR OH : rot -167:sc= -0.428 USER MOD Single : A 79 LYS NZ :NH3+ 148:sc= 0.534 (180deg=0.196) USER MOD Single : A 83 GLN : amide:sc= -0.859 K(o=-0.86,f=-2.1) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.0624 X(o=-0.062,f=-0.54) USER MOD Single : A 95 SER OG : rot 160:sc= -0.0587 USER MOD Single : A 101 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.49) USER MOD Single : A 102 LYS NZ :NH3+ -156:sc= -0.0014 (180deg=-0.0792) USER MOD Single : A 103 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot 180:sc= -0.0156 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 THR OG1 : rot 149:sc= 0.46 USER MOD Single : A 124 SER OG : rot 83:sc= -0.501 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.567 2.234 11.470 1.00 64.42 N ATOM 280 CA ASN A 64 2.483 2.014 10.033 1.00 63.14 C ATOM 281 C ASN A 64 1.273 2.720 9.454 1.00 62.25 C ATOM 282 O ASN A 64 0.212 2.789 10.075 1.00 24.54 O ATOM 283 CB ASN A 64 2.435 0.514 9.706 1.00 11.11 C ATOM 284 CG ASN A 64 1.307 -0.235 10.407 1.00 11.10 C ATOM 285 OD1 ASN A 64 0.854 0.147 11.481 1.00 51.24 O ATOM 286 ND2 ASN A 64 0.862 -1.328 9.810 1.00 31.14 N ATOM 0 HA ASN A 64 3.380 2.432 9.577 1.00 63.14 H new ATOM 0 HB2 ASN A 64 2.326 0.390 8.629 1.00 11.11 H new ATOM 0 HB3 ASN A 64 3.387 0.061 9.984 1.00 11.11 H new ATOM 0 HD21 ASN A 64 0.121 -1.880 10.243 1.00 31.14 H new ATOM 0 HD22 ASN A 64 1.260 -1.619 8.917 1.00 31.14 H new ATOM 293 N THR A 65 1.461 3.256 8.268 1.00 14.04 N ATOM 294 CA THR A 65 0.425 3.976 7.553 1.00 12.43 C ATOM 295 C THR A 65 -0.818 3.111 7.353 1.00 33.35 C ATOM 296 O THR A 65 -1.935 3.619 7.243 1.00 73.05 O ATOM 297 CB THR A 65 0.977 4.402 6.195 1.00 21.01 C ATOM 298 OG1 THR A 65 1.524 3.247 5.556 1.00 32.24 O ATOM 299 CG2 THR A 65 2.066 5.449 6.359 1.00 14.01 C ATOM 0 H THR A 65 2.347 3.205 7.765 1.00 14.04 H new ATOM 0 HA THR A 65 0.133 4.847 8.139 1.00 12.43 H new ATOM 0 HB THR A 65 0.175 4.835 5.597 1.00 21.01 H new ATOM 0 HG1 THR A 65 1.622 3.420 4.596 1.00 32.24 H new ATOM 0 HG21 THR A 65 2.444 5.737 5.378 1.00 14.01 H new ATOM 0 HG22 THR A 65 1.656 6.325 6.862 1.00 14.01 H new ATOM 0 HG23 THR A 65 2.880 5.037 6.955 1.00 14.01 H new ATOM 307 N VAL A 66 -0.603 1.800 7.302 1.00 33.22 N ATOM 308 CA VAL A 66 -1.686 0.832 7.195 1.00 42.14 C ATOM 309 C VAL A 66 -2.663 0.998 8.352 1.00 71.33 C ATOM 310 O VAL A 66 -3.880 1.008 8.161 1.00 53.11 O ATOM 311 CB VAL A 66 -1.135 -0.609 7.202 1.00 40.22 C ATOM 312 CG1 VAL A 66 -2.245 -1.620 6.957 1.00 1.44 C ATOM 313 CG2 VAL A 66 -0.024 -0.760 6.174 1.00 34.01 C ATOM 0 H VAL A 66 0.326 1.381 7.334 1.00 33.22 H new ATOM 0 HA VAL A 66 -2.203 1.013 6.253 1.00 42.14 H new ATOM 0 HB VAL A 66 -0.717 -0.809 8.189 1.00 40.22 H new ATOM 0 HG11 VAL A 66 -1.828 -2.627 6.967 1.00 1.44 H new ATOM 0 HG12 VAL A 66 -2.998 -1.531 7.740 1.00 1.44 H new ATOM 0 HG13 VAL A 66 -2.705 -1.427 5.988 1.00 1.44 H new ATOM 0 HG21 VAL A 66 0.353 -1.783 6.193 1.00 34.01 H new ATOM 0 HG22 VAL A 66 -0.414 -0.535 5.181 1.00 34.01 H new ATOM 0 HG23 VAL A 66 0.786 -0.070 6.410 1.00 34.01 H new ATOM 323 N ALA A 67 -2.117 1.144 9.550 1.00 1.51 N ATOM 324 CA ALA A 67 -2.922 1.345 10.742 1.00 42.44 C ATOM 325 C ALA A 67 -3.712 2.641 10.627 1.00 40.24 C ATOM 326 O ALA A 67 -4.900 2.689 10.935 1.00 33.14 O ATOM 327 CB ALA A 67 -2.030 1.374 11.974 1.00 33.33 C ATOM 0 H ALA A 67 -1.112 1.127 9.721 1.00 1.51 H new ATOM 0 HA ALA A 67 -3.625 0.517 10.840 1.00 42.44 H new ATOM 0 HB1 ALA A 67 -2.642 1.525 12.863 1.00 33.33 H new ATOM 0 HB2 ALA A 67 -1.495 0.428 12.058 1.00 33.33 H new ATOM 0 HB3 ALA A 67 -1.313 2.190 11.885 1.00 33.33 H new ATOM 333 N MET A 68 -3.036 3.674 10.140 1.00 12.11 N ATOM 334 CA MET A 68 -3.640 4.983 9.937 1.00 43.01 C ATOM 335 C MET A 68 -4.834 4.886 8.993 1.00 1.50 C ATOM 336 O MET A 68 -5.889 5.467 9.250 1.00 54.44 O ATOM 337 CB MET A 68 -2.603 5.949 9.364 1.00 12.23 C ATOM 338 CG MET A 68 -1.383 6.139 10.252 1.00 0.04 C ATOM 339 SD MET A 68 -1.689 7.263 11.627 1.00 23.30 S ATOM 340 CE MET A 68 -1.948 8.792 10.732 1.00 34.02 C ATOM 0 H MET A 68 -2.052 3.627 9.875 1.00 12.11 H new ATOM 0 HA MET A 68 -3.990 5.356 10.900 1.00 43.01 H new ATOM 0 HB2 MET A 68 -2.278 5.583 8.390 1.00 12.23 H new ATOM 0 HB3 MET A 68 -3.075 6.918 9.199 1.00 12.23 H new ATOM 0 HG2 MET A 68 -1.069 5.171 10.643 1.00 0.04 H new ATOM 0 HG3 MET A 68 -0.558 6.523 9.651 1.00 0.04 H new ATOM 0 HE1 MET A 68 -1.678 9.636 11.367 1.00 34.02 H new ATOM 0 HE2 MET A 68 -1.327 8.799 9.836 1.00 34.02 H new ATOM 0 HE3 MET A 68 -2.997 8.873 10.447 1.00 34.02 H new ATOM 350 N LEU A 69 -4.661 4.138 7.907 1.00 33.53 N ATOM 351 CA LEU A 69 -5.720 3.947 6.923 1.00 55.04 C ATOM 352 C LEU A 69 -6.935 3.253 7.536 1.00 42.33 C ATOM 353 O LEU A 69 -8.077 3.587 7.216 1.00 22.10 O ATOM 354 CB LEU A 69 -5.208 3.127 5.742 1.00 14.33 C ATOM 355 CG LEU A 69 -5.291 3.823 4.385 1.00 4.30 C ATOM 356 CD1 LEU A 69 -4.831 2.893 3.279 1.00 51.32 C ATOM 357 CD2 LEU A 69 -6.706 4.305 4.113 1.00 23.11 C ATOM 0 H LEU A 69 -3.792 3.652 7.686 1.00 33.53 H new ATOM 0 HA LEU A 69 -6.026 4.934 6.576 1.00 55.04 H new ATOM 0 HB2 LEU A 69 -4.169 2.856 5.931 1.00 14.33 H new ATOM 0 HB3 LEU A 69 -5.776 2.198 5.692 1.00 14.33 H new ATOM 0 HG LEU A 69 -4.630 4.689 4.408 1.00 4.30 H new ATOM 0 HD11 LEU A 69 -4.898 3.407 2.320 1.00 51.32 H new ATOM 0 HD12 LEU A 69 -3.798 2.595 3.460 1.00 51.32 H new ATOM 0 HD13 LEU A 69 -5.466 2.007 3.261 1.00 51.32 H new ATOM 0 HD21 LEU A 69 -6.742 4.798 3.141 1.00 23.11 H new ATOM 0 HD22 LEU A 69 -7.387 3.454 4.114 1.00 23.11 H new ATOM 0 HD23 LEU A 69 -7.006 5.010 4.889 1.00 23.11 H new ATOM 369 N ASN A 70 -6.680 2.306 8.436 1.00 74.34 N ATOM 370 CA ASN A 70 -7.750 1.534 9.069 1.00 53.20 C ATOM 371 C ASN A 70 -8.567 2.413 10.006 1.00 54.50 C ATOM 372 O ASN A 70 -9.702 2.087 10.359 1.00 2.14 O ATOM 373 CB ASN A 70 -7.177 0.343 9.847 1.00 31.40 C ATOM 374 CG ASN A 70 -6.925 -0.870 8.968 1.00 3.03 C ATOM 375 OD1 ASN A 70 -7.795 -1.723 8.811 1.00 4.14 O ATOM 376 ND2 ASN A 70 -5.735 -0.962 8.397 1.00 42.21 N ATOM 0 H ASN A 70 -5.741 2.054 8.744 1.00 74.34 H new ATOM 0 HA ASN A 70 -8.400 1.158 8.279 1.00 53.20 H new ATOM 0 HB2 ASN A 70 -6.243 0.641 10.322 1.00 31.40 H new ATOM 0 HB3 ASN A 70 -7.868 0.070 10.645 1.00 31.40 H new ATOM 0 HD21 ASN A 70 -5.515 -1.761 7.803 1.00 42.21 H new ATOM 0 HD22 ASN A 70 -5.038 -0.234 8.551 1.00 42.21 H new ATOM 383 N GLU A 71 -7.973 3.521 10.412 1.00 73.24 N ATOM 384 CA GLU A 71 -8.630 4.479 11.284 1.00 10.44 C ATOM 385 C GLU A 71 -9.445 5.482 10.476 1.00 21.34 C ATOM 386 O GLU A 71 -10.429 6.038 10.968 1.00 21.02 O ATOM 387 CB GLU A 71 -7.574 5.210 12.104 1.00 12.04 C ATOM 388 CG GLU A 71 -6.732 4.282 12.957 1.00 13.43 C ATOM 389 CD GLU A 71 -7.444 3.857 14.222 1.00 44.54 C ATOM 390 OE1 GLU A 71 -7.351 4.590 15.227 1.00 54.33 O ATOM 391 OE2 GLU A 71 -8.104 2.796 14.219 1.00 11.51 O ATOM 0 H GLU A 71 -7.023 3.782 10.147 1.00 73.24 H new ATOM 0 HA GLU A 71 -9.312 3.945 11.946 1.00 10.44 H new ATOM 0 HB2 GLU A 71 -6.922 5.766 11.431 1.00 12.04 H new ATOM 0 HB3 GLU A 71 -8.064 5.940 12.748 1.00 12.04 H new ATOM 0 HG2 GLU A 71 -6.469 3.398 12.376 1.00 13.43 H new ATOM 0 HG3 GLU A 71 -5.799 4.780 13.219 1.00 13.43 H new ATOM 398 N LEU A 72 -9.032 5.703 9.234 1.00 60.23 N ATOM 399 CA LEU A 72 -9.656 6.709 8.382 1.00 61.32 C ATOM 400 C LEU A 72 -10.869 6.157 7.639 1.00 72.04 C ATOM 401 O LEU A 72 -11.986 6.646 7.811 1.00 24.54 O ATOM 402 CB LEU A 72 -8.639 7.263 7.378 1.00 60.14 C ATOM 403 CG LEU A 72 -7.495 8.068 7.996 1.00 14.30 C ATOM 404 CD1 LEU A 72 -6.552 8.569 6.914 1.00 2.31 C ATOM 405 CD2 LEU A 72 -8.035 9.235 8.813 1.00 21.42 C ATOM 0 H LEU A 72 -8.264 5.197 8.792 1.00 60.23 H new ATOM 0 HA LEU A 72 -10.001 7.513 9.032 1.00 61.32 H new ATOM 0 HB2 LEU A 72 -8.216 6.431 6.816 1.00 60.14 H new ATOM 0 HB3 LEU A 72 -9.164 7.896 6.663 1.00 60.14 H new ATOM 0 HG LEU A 72 -6.939 7.411 8.665 1.00 14.30 H new ATOM 0 HD11 LEU A 72 -5.744 9.140 7.371 1.00 2.31 H new ATOM 0 HD12 LEU A 72 -6.135 7.720 6.373 1.00 2.31 H new ATOM 0 HD13 LEU A 72 -7.100 9.207 6.221 1.00 2.31 H new ATOM 0 HD21 LEU A 72 -7.204 9.794 9.243 1.00 21.42 H new ATOM 0 HD22 LEU A 72 -8.618 9.892 8.168 1.00 21.42 H new ATOM 0 HD23 LEU A 72 -8.670 8.856 9.614 1.00 21.42 H new ATOM 417 N ARG A 73 -10.651 5.146 6.811 1.00 61.40 N ATOM 418 CA ARG A 73 -11.723 4.602 5.982 1.00 14.20 C ATOM 419 C ARG A 73 -11.878 3.104 6.192 1.00 51.44 C ATOM 420 O ARG A 73 -11.087 2.479 6.897 1.00 33.34 O ATOM 421 CB ARG A 73 -11.457 4.876 4.499 1.00 43.32 C ATOM 422 CG ARG A 73 -11.717 6.310 4.062 1.00 23.12 C ATOM 423 CD ARG A 73 -13.182 6.691 4.221 1.00 12.42 C ATOM 424 NE ARG A 73 -13.675 7.450 3.070 1.00 22.10 N ATOM 425 CZ ARG A 73 -14.041 8.727 3.109 1.00 41.13 C ATOM 426 NH1 ARG A 73 -14.011 9.403 4.249 1.00 33.03 N ATOM 427 NH2 ARG A 73 -14.457 9.319 1.998 1.00 23.13 N ATOM 0 H ARG A 73 -9.748 4.686 6.694 1.00 61.40 H new ATOM 0 HA ARG A 73 -12.646 5.099 6.283 1.00 14.20 H new ATOM 0 HB2 ARG A 73 -10.420 4.625 4.277 1.00 43.32 H new ATOM 0 HB3 ARG A 73 -12.080 4.210 3.903 1.00 43.32 H new ATOM 0 HG2 ARG A 73 -11.099 6.988 4.651 1.00 23.12 H new ATOM 0 HG3 ARG A 73 -11.420 6.432 3.020 1.00 23.12 H new ATOM 0 HD2 ARG A 73 -13.781 5.789 4.345 1.00 12.42 H new ATOM 0 HD3 ARG A 73 -13.307 7.283 5.127 1.00 12.42 H new ATOM 0 HE ARG A 73 -13.742 6.965 2.175 1.00 22.10 H new ATOM 0 HH11 ARG A 73 -13.705 8.943 5.107 1.00 33.03 H new ATOM 0 HH12 ARG A 73 -14.294 10.383 4.269 1.00 33.03 H new ATOM 0 HH21 ARG A 73 -14.494 8.795 1.124 1.00 23.13 H new ATOM 0 HH22 ARG A 73 -14.740 10.299 2.017 1.00 23.13 H new ATOM 441 N HIS A 74 -12.911 2.545 5.583 1.00 24.23 N ATOM 442 CA HIS A 74 -13.131 1.108 5.590 1.00 52.25 C ATOM 443 C HIS A 74 -13.170 0.598 4.155 1.00 3.14 C ATOM 444 O HIS A 74 -13.382 1.378 3.225 1.00 25.11 O ATOM 445 CB HIS A 74 -14.432 0.756 6.331 1.00 73.01 C ATOM 446 CG HIS A 74 -15.665 1.418 5.780 1.00 43.21 C ATOM 447 ND1 HIS A 74 -16.312 2.469 6.392 1.00 70.05 N ATOM 448 CD2 HIS A 74 -16.372 1.152 4.652 1.00 5.44 C ATOM 449 CE1 HIS A 74 -17.367 2.801 5.637 1.00 45.43 C ATOM 450 NE2 HIS A 74 -17.448 2.030 4.568 1.00 3.41 N ATOM 0 H HIS A 74 -13.618 3.072 5.071 1.00 24.23 H new ATOM 0 HA HIS A 74 -12.311 0.624 6.120 1.00 52.25 H new ATOM 0 HB2 HIS A 74 -14.571 -0.325 6.300 1.00 73.01 H new ATOM 0 HB3 HIS A 74 -14.324 1.034 7.379 1.00 73.01 H new ATOM 0 HD2 HIS A 74 -16.136 0.381 3.934 1.00 5.44 H new ATOM 0 HE1 HIS A 74 -18.060 3.595 5.872 1.00 45.43 H new ATOM 0 HE2 HIS A 74 -18.154 2.070 3.833 1.00 3.41 H new ATOM 458 N GLY A 75 -12.960 -0.697 3.976 1.00 21.24 N ATOM 459 CA GLY A 75 -12.930 -1.254 2.642 1.00 2.32 C ATOM 460 C GLY A 75 -11.609 -0.982 1.957 1.00 25.10 C ATOM 461 O GLY A 75 -11.566 -0.694 0.764 1.00 62.22 O ATOM 0 H GLY A 75 -12.810 -1.369 4.728 1.00 21.24 H new ATOM 0 HA2 GLY A 75 -13.101 -2.329 2.692 1.00 2.32 H new ATOM 0 HA3 GLY A 75 -13.742 -0.830 2.051 1.00 2.32 H new ATOM 465 N LEU A 76 -10.532 -1.053 2.728 1.00 4.21 N ATOM 466 CA LEU A 76 -9.193 -0.854 2.202 1.00 43.00 C ATOM 467 C LEU A 76 -8.560 -2.198 1.866 1.00 20.14 C ATOM 468 O LEU A 76 -7.905 -2.823 2.699 1.00 4.40 O ATOM 469 CB LEU A 76 -8.307 -0.065 3.186 1.00 44.31 C ATOM 470 CG LEU A 76 -8.266 -0.570 4.640 1.00 14.04 C ATOM 471 CD1 LEU A 76 -7.026 -0.042 5.339 1.00 10.34 C ATOM 472 CD2 LEU A 76 -9.506 -0.135 5.405 1.00 32.21 C ATOM 0 H LEU A 76 -10.564 -1.249 3.729 1.00 4.21 H new ATOM 0 HA LEU A 76 -9.273 -0.261 1.291 1.00 43.00 H new ATOM 0 HB2 LEU A 76 -7.288 -0.062 2.798 1.00 44.31 H new ATOM 0 HB3 LEU A 76 -8.648 0.970 3.195 1.00 44.31 H new ATOM 0 HG LEU A 76 -8.237 -1.659 4.618 1.00 14.04 H new ATOM 0 HD11 LEU A 76 -7.006 -0.404 6.367 1.00 10.34 H new ATOM 0 HD12 LEU A 76 -6.136 -0.390 4.814 1.00 10.34 H new ATOM 0 HD13 LEU A 76 -7.045 1.048 5.339 1.00 10.34 H new ATOM 0 HD21 LEU A 76 -9.451 -0.505 6.429 1.00 32.21 H new ATOM 0 HD22 LEU A 76 -9.564 0.953 5.415 1.00 32.21 H new ATOM 0 HD23 LEU A 76 -10.394 -0.541 4.920 1.00 32.21 H new ATOM 484 N ILE A 77 -8.785 -2.655 0.645 1.00 42.01 N ATOM 485 CA ILE A 77 -8.284 -3.953 0.221 1.00 63.31 C ATOM 486 C ILE A 77 -6.887 -3.819 -0.370 1.00 55.22 C ATOM 487 O ILE A 77 -6.717 -3.272 -1.462 1.00 63.03 O ATOM 488 CB ILE A 77 -9.203 -4.626 -0.826 1.00 44.05 C ATOM 489 CG1 ILE A 77 -10.662 -4.655 -0.353 1.00 74.03 C ATOM 490 CG2 ILE A 77 -8.722 -6.040 -1.129 1.00 74.22 C ATOM 491 CD1 ILE A 77 -11.465 -3.451 -0.794 1.00 32.30 C ATOM 0 H ILE A 77 -9.310 -2.149 -0.068 1.00 42.01 H new ATOM 0 HA ILE A 77 -8.260 -4.581 1.112 1.00 63.31 H new ATOM 0 HB ILE A 77 -9.155 -4.032 -1.739 1.00 44.05 H new ATOM 0 HG12 ILE A 77 -11.140 -5.559 -0.731 1.00 74.03 H new ATOM 0 HG13 ILE A 77 -10.681 -4.716 0.735 1.00 74.03 H new ATOM 0 HG21 ILE A 77 -9.380 -6.498 -1.867 1.00 74.22 H new ATOM 0 HG22 ILE A 77 -7.706 -6.002 -1.522 1.00 74.22 H new ATOM 0 HG23 ILE A 77 -8.735 -6.633 -0.214 1.00 74.22 H new ATOM 0 HD11 ILE A 77 -12.486 -3.539 -0.424 1.00 32.30 H new ATOM 0 HD12 ILE A 77 -11.011 -2.544 -0.394 1.00 32.30 H new ATOM 0 HD13 ILE A 77 -11.477 -3.401 -1.883 1.00 32.30 H new ATOM 503 N TYR A 78 -5.892 -4.300 0.363 1.00 74.14 N ATOM 504 CA TYR A 78 -4.526 -4.334 -0.135 1.00 1.30 C ATOM 505 C TYR A 78 -4.333 -5.565 -1.006 1.00 24.12 C ATOM 506 O TYR A 78 -4.513 -6.693 -0.548 1.00 11.51 O ATOM 507 CB TYR A 78 -3.513 -4.349 1.016 1.00 11.30 C ATOM 508 CG TYR A 78 -3.567 -3.136 1.913 1.00 61.10 C ATOM 509 CD1 TYR A 78 -2.803 -2.012 1.636 1.00 4.42 C ATOM 510 CD2 TYR A 78 -4.366 -3.125 3.048 1.00 74.35 C ATOM 511 CE1 TYR A 78 -2.831 -0.909 2.468 1.00 32.12 C ATOM 512 CE2 TYR A 78 -4.405 -2.024 3.881 1.00 32.50 C ATOM 513 CZ TYR A 78 -3.636 -0.920 3.588 1.00 23.24 C ATOM 514 OH TYR A 78 -3.663 0.169 4.425 1.00 71.24 O ATOM 0 H TYR A 78 -6.007 -4.672 1.306 1.00 74.14 H new ATOM 0 HA TYR A 78 -4.354 -3.433 -0.724 1.00 1.30 H new ATOM 0 HB2 TYR A 78 -3.682 -5.240 1.621 1.00 11.30 H new ATOM 0 HB3 TYR A 78 -2.509 -4.432 0.599 1.00 11.30 H new ATOM 0 HD1 TYR A 78 -2.176 -1.999 0.756 1.00 4.42 H new ATOM 0 HD2 TYR A 78 -4.967 -3.991 3.283 1.00 74.35 H new ATOM 0 HE1 TYR A 78 -2.226 -0.043 2.243 1.00 32.12 H new ATOM 0 HE2 TYR A 78 -5.036 -2.029 4.758 1.00 32.50 H new ATOM 0 HH TYR A 78 -4.116 -0.071 5.260 1.00 71.24 H new ATOM 524 N LYS A 79 -3.990 -5.345 -2.259 1.00 1.41 N ATOM 525 CA LYS A 79 -3.791 -6.434 -3.197 1.00 32.12 C ATOM 526 C LYS A 79 -2.428 -6.297 -3.866 1.00 73.33 C ATOM 527 O LYS A 79 -2.038 -5.208 -4.270 1.00 62.52 O ATOM 528 CB LYS A 79 -4.924 -6.433 -4.238 1.00 31.43 C ATOM 529 CG LYS A 79 -4.995 -5.159 -5.074 1.00 43.33 C ATOM 530 CD LYS A 79 -6.318 -5.014 -5.813 1.00 33.14 C ATOM 531 CE LYS A 79 -7.477 -4.757 -4.858 1.00 1.24 C ATOM 532 NZ LYS A 79 -8.731 -4.405 -5.580 1.00 5.32 N ATOM 0 H LYS A 79 -3.842 -4.416 -2.654 1.00 1.41 H new ATOM 0 HA LYS A 79 -3.814 -7.386 -2.666 1.00 32.12 H new ATOM 0 HB2 LYS A 79 -4.793 -7.286 -4.904 1.00 31.43 H new ATOM 0 HB3 LYS A 79 -5.876 -6.573 -3.725 1.00 31.43 H new ATOM 0 HG2 LYS A 79 -4.849 -4.295 -4.425 1.00 43.33 H new ATOM 0 HG3 LYS A 79 -4.178 -5.157 -5.796 1.00 43.33 H new ATOM 0 HD2 LYS A 79 -6.247 -4.193 -6.527 1.00 33.14 H new ATOM 0 HD3 LYS A 79 -6.514 -5.920 -6.387 1.00 33.14 H new ATOM 0 HE2 LYS A 79 -7.647 -5.644 -4.248 1.00 1.24 H new ATOM 0 HE3 LYS A 79 -7.212 -3.948 -4.177 1.00 1.24 H new ATOM 0 HZ1 LYS A 79 -9.550 -4.754 -5.043 1.00 5.32 H new ATOM 0 HZ2 LYS A 79 -8.796 -3.372 -5.679 1.00 5.32 H new ATOM 0 HZ3 LYS A 79 -8.723 -4.843 -6.523 1.00 5.32 H new ATOM 546 N LEU A 80 -1.686 -7.388 -3.945 1.00 62.44 N ATOM 547 CA LEU A 80 -0.396 -7.364 -4.618 1.00 23.41 C ATOM 548 C LEU A 80 -0.612 -7.491 -6.116 1.00 31.03 C ATOM 549 O LEU A 80 -1.128 -8.505 -6.589 1.00 10.32 O ATOM 550 CB LEU A 80 0.504 -8.499 -4.116 1.00 41.41 C ATOM 551 CG LEU A 80 1.928 -8.498 -4.680 1.00 41.51 C ATOM 552 CD1 LEU A 80 2.724 -7.331 -4.124 1.00 41.21 C ATOM 553 CD2 LEU A 80 2.622 -9.812 -4.369 1.00 22.55 C ATOM 0 H LEU A 80 -1.950 -8.293 -3.556 1.00 62.44 H new ATOM 0 HA LEU A 80 0.101 -6.419 -4.397 1.00 23.41 H new ATOM 0 HB2 LEU A 80 0.561 -8.443 -3.029 1.00 41.41 H new ATOM 0 HB3 LEU A 80 0.033 -9.451 -4.362 1.00 41.41 H new ATOM 0 HG LEU A 80 1.868 -8.386 -5.763 1.00 41.51 H new ATOM 0 HD11 LEU A 80 3.733 -7.349 -4.537 1.00 41.21 H new ATOM 0 HD12 LEU A 80 2.236 -6.395 -4.397 1.00 41.21 H new ATOM 0 HD13 LEU A 80 2.775 -7.410 -3.038 1.00 41.21 H new ATOM 0 HD21 LEU A 80 3.633 -9.795 -4.777 1.00 22.55 H new ATOM 0 HD22 LEU A 80 2.669 -9.952 -3.289 1.00 22.55 H new ATOM 0 HD23 LEU A 80 2.064 -10.634 -4.818 1.00 22.55 H new ATOM 565 N GLU A 81 -0.247 -6.463 -6.863 1.00 2.43 N ATOM 566 CA GLU A 81 -0.469 -6.485 -8.300 1.00 22.11 C ATOM 567 C GLU A 81 0.753 -7.007 -9.050 1.00 71.11 C ATOM 568 O GLU A 81 0.620 -7.618 -10.113 1.00 42.33 O ATOM 569 CB GLU A 81 -0.887 -5.110 -8.830 1.00 24.35 C ATOM 570 CG GLU A 81 0.049 -3.970 -8.465 1.00 14.13 C ATOM 571 CD GLU A 81 -0.334 -2.682 -9.162 1.00 31.03 C ATOM 572 OE1 GLU A 81 -1.480 -2.219 -8.977 1.00 40.02 O ATOM 573 OE2 GLU A 81 0.497 -2.135 -9.917 1.00 31.14 O ATOM 0 H GLU A 81 0.197 -5.616 -6.507 1.00 2.43 H new ATOM 0 HA GLU A 81 -1.292 -7.175 -8.482 1.00 22.11 H new ATOM 0 HB2 GLU A 81 -0.964 -5.164 -9.916 1.00 24.35 H new ATOM 0 HB3 GLU A 81 -1.882 -4.878 -8.451 1.00 24.35 H new ATOM 0 HG2 GLU A 81 0.033 -3.818 -7.386 1.00 14.13 H new ATOM 0 HG3 GLU A 81 1.071 -4.239 -8.734 1.00 14.13 H new ATOM 580 N SER A 82 1.936 -6.785 -8.493 1.00 62.32 N ATOM 581 CA SER A 82 3.164 -7.227 -9.133 1.00 12.33 C ATOM 582 C SER A 82 4.299 -7.389 -8.127 1.00 35.00 C ATOM 583 O SER A 82 4.392 -6.645 -7.147 1.00 30.03 O ATOM 584 CB SER A 82 3.561 -6.239 -10.236 1.00 63.11 C ATOM 585 OG SER A 82 3.324 -4.898 -9.840 1.00 64.13 O ATOM 0 H SER A 82 2.070 -6.304 -7.604 1.00 62.32 H new ATOM 0 HA SER A 82 2.980 -8.206 -9.575 1.00 12.33 H new ATOM 0 HB2 SER A 82 4.616 -6.367 -10.479 1.00 63.11 H new ATOM 0 HB3 SER A 82 2.996 -6.457 -11.142 1.00 63.11 H new ATOM 0 HG SER A 82 3.588 -4.292 -10.563 1.00 64.13 H new ATOM 591 N GLN A 83 5.143 -8.384 -8.369 1.00 30.33 N ATOM 592 CA GLN A 83 6.335 -8.603 -7.566 1.00 12.31 C ATOM 593 C GLN A 83 7.552 -8.645 -8.484 1.00 43.50 C ATOM 594 O GLN A 83 7.598 -9.433 -9.430 1.00 10.55 O ATOM 595 CB GLN A 83 6.210 -9.909 -6.762 1.00 32.11 C ATOM 596 CG GLN A 83 7.258 -10.077 -5.664 1.00 64.21 C ATOM 597 CD GLN A 83 8.639 -10.431 -6.186 1.00 2.25 C ATOM 598 OE1 GLN A 83 8.779 -11.111 -7.201 1.00 33.42 O ATOM 599 NE2 GLN A 83 9.666 -9.955 -5.504 1.00 22.32 N ATOM 0 H GLN A 83 5.020 -9.058 -9.124 1.00 30.33 H new ATOM 0 HA GLN A 83 6.451 -7.786 -6.854 1.00 12.31 H new ATOM 0 HB2 GLN A 83 5.219 -9.950 -6.311 1.00 32.11 H new ATOM 0 HB3 GLN A 83 6.283 -10.752 -7.449 1.00 32.11 H new ATOM 0 HG2 GLN A 83 7.322 -9.152 -5.091 1.00 64.21 H new ATOM 0 HG3 GLN A 83 6.929 -10.856 -4.976 1.00 64.21 H new ATOM 0 HE21 GLN A 83 9.507 -9.395 -4.667 1.00 22.32 H new ATOM 0 HE22 GLN A 83 10.618 -10.148 -5.815 1.00 22.32 H new ATOM 608 N THR A 84 8.524 -7.792 -8.199 1.00 74.25 N ATOM 609 CA THR A 84 9.719 -7.660 -9.022 1.00 41.23 C ATOM 610 C THR A 84 10.928 -7.325 -8.152 1.00 30.23 C ATOM 611 O THR A 84 10.887 -7.496 -6.938 1.00 41.11 O ATOM 612 CB THR A 84 9.528 -6.546 -10.073 1.00 33.12 C ATOM 613 OG1 THR A 84 8.897 -5.409 -9.466 1.00 51.54 O ATOM 614 CG2 THR A 84 8.693 -7.026 -11.249 1.00 64.14 C ATOM 0 H THR A 84 8.508 -7.171 -7.390 1.00 74.25 H new ATOM 0 HA THR A 84 9.889 -8.610 -9.529 1.00 41.23 H new ATOM 0 HB THR A 84 10.512 -6.267 -10.449 1.00 33.12 H new ATOM 0 HG1 THR A 84 8.779 -4.704 -10.136 1.00 51.54 H new ATOM 0 HG21 THR A 84 8.579 -6.216 -11.969 1.00 64.14 H new ATOM 0 HG22 THR A 84 9.190 -7.870 -11.728 1.00 64.14 H new ATOM 0 HG23 THR A 84 7.710 -7.337 -10.895 1.00 64.14 H new ATOM 622 N GLY A 85 12.002 -6.871 -8.777 1.00 13.30 N ATOM 623 CA GLY A 85 13.139 -6.356 -8.038 1.00 23.13 C ATOM 624 C GLY A 85 14.219 -7.393 -7.811 1.00 30.43 C ATOM 625 O GLY A 85 14.044 -8.562 -8.167 1.00 72.23 O ATOM 0 H GLY A 85 12.109 -6.849 -9.791 1.00 13.30 H new ATOM 0 HA2 GLY A 85 13.564 -5.510 -8.579 1.00 23.13 H new ATOM 0 HA3 GLY A 85 12.798 -5.979 -7.074 1.00 23.13 H new ATOM 629 N PRO A 86 15.355 -6.985 -7.218 1.00 70.32 N ATOM 630 CA PRO A 86 16.452 -7.898 -6.871 1.00 22.43 C ATOM 631 C PRO A 86 16.057 -8.856 -5.752 1.00 14.41 C ATOM 632 O PRO A 86 14.907 -8.877 -5.324 1.00 50.22 O ATOM 633 CB PRO A 86 17.567 -6.953 -6.414 1.00 3.41 C ATOM 634 CG PRO A 86 16.858 -5.734 -5.947 1.00 20.24 C ATOM 635 CD PRO A 86 15.663 -5.591 -6.844 1.00 43.40 C ATOM 0 HA PRO A 86 16.743 -8.537 -7.704 1.00 22.43 H new ATOM 0 HB2 PRO A 86 18.160 -7.397 -5.615 1.00 3.41 H new ATOM 0 HB3 PRO A 86 18.252 -6.725 -7.230 1.00 3.41 H new ATOM 0 HG2 PRO A 86 16.556 -5.832 -4.904 1.00 20.24 H new ATOM 0 HG3 PRO A 86 17.503 -4.857 -6.011 1.00 20.24 H new ATOM 0 HD2 PRO A 86 14.827 -5.118 -6.329 1.00 43.40 H new ATOM 0 HD3 PRO A 86 15.886 -4.979 -7.718 1.00 43.40 H new ATOM 643 N VAL A 87 16.993 -9.656 -5.280 1.00 2.11 N ATOM 644 CA VAL A 87 16.692 -10.594 -4.215 1.00 22.22 C ATOM 645 C VAL A 87 17.116 -10.021 -2.866 1.00 74.35 C ATOM 646 O VAL A 87 16.558 -10.373 -1.825 1.00 42.41 O ATOM 647 CB VAL A 87 17.364 -11.963 -4.449 1.00 1.01 C ATOM 648 CG1 VAL A 87 18.867 -11.885 -4.244 1.00 52.41 C ATOM 649 CG2 VAL A 87 16.747 -13.023 -3.555 1.00 62.23 C ATOM 0 H VAL A 87 17.957 -9.677 -5.612 1.00 2.11 H new ATOM 0 HA VAL A 87 15.613 -10.752 -4.213 1.00 22.22 H new ATOM 0 HB VAL A 87 17.189 -12.248 -5.487 1.00 1.01 H new ATOM 0 HG11 VAL A 87 19.309 -12.866 -4.417 1.00 52.41 H new ATOM 0 HG12 VAL A 87 19.293 -11.167 -4.945 1.00 52.41 H new ATOM 0 HG13 VAL A 87 19.079 -11.566 -3.224 1.00 52.41 H new ATOM 0 HG21 VAL A 87 17.235 -13.981 -3.736 1.00 62.23 H new ATOM 0 HG22 VAL A 87 16.879 -12.740 -2.511 1.00 62.23 H new ATOM 0 HG23 VAL A 87 15.683 -13.111 -3.776 1.00 62.23 H new ATOM 659 N HIS A 88 18.091 -9.117 -2.890 1.00 42.10 N ATOM 660 CA HIS A 88 18.569 -8.491 -1.666 1.00 14.22 C ATOM 661 C HIS A 88 17.580 -7.424 -1.204 1.00 51.22 C ATOM 662 O HIS A 88 17.502 -7.102 -0.016 1.00 71.52 O ATOM 663 CB HIS A 88 19.975 -7.887 -1.860 1.00 54.03 C ATOM 664 CG HIS A 88 20.039 -6.702 -2.781 1.00 2.21 C ATOM 665 ND1 HIS A 88 20.261 -6.790 -4.137 1.00 5.00 N ATOM 666 CD2 HIS A 88 19.919 -5.377 -2.508 1.00 60.01 C ATOM 667 CE1 HIS A 88 20.270 -5.548 -4.634 1.00 71.15 C ATOM 668 NE2 HIS A 88 20.065 -4.652 -3.687 1.00 11.33 N ATOM 0 H HIS A 88 18.562 -8.804 -3.739 1.00 42.10 H new ATOM 0 HA HIS A 88 18.644 -9.258 -0.895 1.00 14.22 H new ATOM 0 HB2 HIS A 88 20.364 -7.591 -0.886 1.00 54.03 H new ATOM 0 HB3 HIS A 88 20.637 -8.663 -2.245 1.00 54.03 H new ATOM 0 HD2 HIS A 88 19.739 -4.953 -1.531 1.00 60.01 H new ATOM 0 HE1 HIS A 88 20.425 -5.309 -5.676 1.00 71.15 H new ATOM 0 HE2 HIS A 88 20.022 -3.639 -3.796 1.00 11.33 H new ATOM 676 N ALA A 89 16.816 -6.895 -2.152 1.00 54.30 N ATOM 677 CA ALA A 89 15.816 -5.883 -1.856 1.00 65.24 C ATOM 678 C ALA A 89 14.799 -5.810 -2.980 1.00 2.11 C ATOM 679 O ALA A 89 14.823 -4.882 -3.789 1.00 40.42 O ATOM 680 CB ALA A 89 16.465 -4.522 -1.644 1.00 32.03 C ATOM 0 H ALA A 89 16.873 -7.154 -3.137 1.00 54.30 H new ATOM 0 HA ALA A 89 15.307 -6.164 -0.934 1.00 65.24 H new ATOM 0 HB1 ALA A 89 15.695 -3.782 -1.424 1.00 32.03 H new ATOM 0 HB2 ALA A 89 17.164 -4.578 -0.809 1.00 32.03 H new ATOM 0 HB3 ALA A 89 17.001 -4.230 -2.547 1.00 32.03 H new ATOM 686 N PRO A 90 13.903 -6.802 -3.065 1.00 12.35 N ATOM 687 CA PRO A 90 12.936 -6.873 -4.149 1.00 70.40 C ATOM 688 C PRO A 90 11.949 -5.722 -4.110 1.00 73.51 C ATOM 689 O PRO A 90 11.856 -4.993 -3.124 1.00 55.44 O ATOM 690 CB PRO A 90 12.207 -8.201 -3.937 1.00 44.10 C ATOM 691 CG PRO A 90 12.983 -8.938 -2.893 1.00 24.30 C ATOM 692 CD PRO A 90 13.749 -7.910 -2.112 1.00 23.04 C ATOM 0 HA PRO A 90 13.429 -6.809 -5.119 1.00 70.40 H new ATOM 0 HB2 PRO A 90 11.180 -8.034 -3.614 1.00 44.10 H new ATOM 0 HB3 PRO A 90 12.161 -8.772 -4.864 1.00 44.10 H new ATOM 0 HG2 PRO A 90 12.315 -9.500 -2.240 1.00 24.30 H new ATOM 0 HG3 PRO A 90 13.661 -9.658 -3.352 1.00 24.30 H new ATOM 0 HD2 PRO A 90 13.208 -7.599 -1.219 1.00 23.04 H new ATOM 0 HD3 PRO A 90 14.715 -8.293 -1.782 1.00 23.04 H new ATOM 700 N LEU A 91 11.222 -5.564 -5.193 1.00 34.01 N ATOM 701 CA LEU A 91 10.238 -4.514 -5.295 1.00 71.13 C ATOM 702 C LEU A 91 8.852 -5.131 -5.360 1.00 34.14 C ATOM 703 O LEU A 91 8.492 -5.800 -6.331 1.00 41.22 O ATOM 704 CB LEU A 91 10.518 -3.640 -6.523 1.00 15.33 C ATOM 705 CG LEU A 91 9.771 -2.302 -6.573 1.00 23.43 C ATOM 706 CD1 LEU A 91 8.312 -2.499 -6.943 1.00 14.31 C ATOM 707 CD2 LEU A 91 9.895 -1.575 -5.240 1.00 45.24 C ATOM 0 H LEU A 91 11.296 -6.155 -6.021 1.00 34.01 H new ATOM 0 HA LEU A 91 10.293 -3.872 -4.416 1.00 71.13 H new ATOM 0 HB2 LEU A 91 11.588 -3.439 -6.566 1.00 15.33 H new ATOM 0 HB3 LEU A 91 10.264 -4.210 -7.417 1.00 15.33 H new ATOM 0 HG LEU A 91 10.230 -1.688 -7.349 1.00 23.43 H new ATOM 0 HD11 LEU A 91 7.810 -1.532 -6.970 1.00 14.31 H new ATOM 0 HD12 LEU A 91 8.246 -2.970 -7.924 1.00 14.31 H new ATOM 0 HD13 LEU A 91 7.831 -3.137 -6.201 1.00 14.31 H new ATOM 0 HD21 LEU A 91 9.360 -0.627 -5.291 1.00 45.24 H new ATOM 0 HD22 LEU A 91 9.468 -2.191 -4.449 1.00 45.24 H new ATOM 0 HD23 LEU A 91 10.947 -1.386 -5.025 1.00 45.24 H new ATOM 719 N PHE A 92 8.092 -4.906 -4.312 1.00 2.33 N ATOM 720 CA PHE A 92 6.736 -5.413 -4.215 1.00 11.32 C ATOM 721 C PHE A 92 5.766 -4.275 -4.462 1.00 34.04 C ATOM 722 O PHE A 92 5.921 -3.197 -3.890 1.00 5.14 O ATOM 723 CB PHE A 92 6.482 -6.034 -2.832 1.00 11.42 C ATOM 724 CG PHE A 92 7.203 -7.334 -2.597 1.00 32.53 C ATOM 725 CD1 PHE A 92 8.576 -7.361 -2.405 1.00 23.01 C ATOM 726 CD2 PHE A 92 6.502 -8.527 -2.557 1.00 62.42 C ATOM 727 CE1 PHE A 92 9.234 -8.555 -2.178 1.00 1.32 C ATOM 728 CE2 PHE A 92 7.156 -9.723 -2.332 1.00 12.50 C ATOM 729 CZ PHE A 92 8.523 -9.737 -2.143 1.00 21.04 C ATOM 0 H PHE A 92 8.394 -4.366 -3.501 1.00 2.33 H new ATOM 0 HA PHE A 92 6.591 -6.192 -4.964 1.00 11.32 H new ATOM 0 HB2 PHE A 92 6.783 -5.321 -2.065 1.00 11.42 H new ATOM 0 HB3 PHE A 92 5.411 -6.198 -2.711 1.00 11.42 H new ATOM 0 HD1 PHE A 92 9.137 -6.439 -2.433 1.00 23.01 H new ATOM 0 HD2 PHE A 92 5.432 -8.523 -2.703 1.00 62.42 H new ATOM 0 HE1 PHE A 92 10.304 -8.563 -2.028 1.00 1.32 H new ATOM 0 HE2 PHE A 92 6.597 -10.647 -2.304 1.00 12.50 H new ATOM 0 HZ PHE A 92 9.035 -10.671 -1.968 1.00 21.04 H new ATOM 739 N THR A 93 4.786 -4.493 -5.318 1.00 52.23 N ATOM 740 CA THR A 93 3.837 -3.446 -5.642 1.00 22.00 C ATOM 741 C THR A 93 2.444 -3.797 -5.132 1.00 72.42 C ATOM 742 O THR A 93 1.752 -4.655 -5.692 1.00 22.32 O ATOM 743 CB THR A 93 3.791 -3.184 -7.155 1.00 32.12 C ATOM 744 OG1 THR A 93 5.124 -3.020 -7.658 1.00 55.55 O ATOM 745 CG2 THR A 93 2.974 -1.937 -7.460 1.00 23.44 C ATOM 0 H THR A 93 4.627 -5.379 -5.798 1.00 52.23 H new ATOM 0 HA THR A 93 4.174 -2.536 -5.145 1.00 22.00 H new ATOM 0 HB THR A 93 3.318 -4.038 -7.640 1.00 32.12 H new ATOM 0 HG1 THR A 93 5.091 -2.854 -8.623 1.00 55.55 H new ATOM 0 HG21 THR A 93 2.954 -1.769 -8.537 1.00 23.44 H new ATOM 0 HG22 THR A 93 1.956 -2.071 -7.095 1.00 23.44 H new ATOM 0 HG23 THR A 93 3.426 -1.076 -6.967 1.00 23.44 H new ATOM 753 N ILE A 94 2.055 -3.141 -4.054 1.00 15.23 N ATOM 754 CA ILE A 94 0.751 -3.343 -3.452 1.00 43.13 C ATOM 755 C ILE A 94 -0.197 -2.237 -3.880 1.00 62.03 C ATOM 756 O ILE A 94 0.140 -1.054 -3.816 1.00 32.11 O ATOM 757 CB ILE A 94 0.845 -3.369 -1.906 1.00 11.33 C ATOM 758 CG1 ILE A 94 1.540 -4.648 -1.433 1.00 5.33 C ATOM 759 CG2 ILE A 94 -0.535 -3.239 -1.268 1.00 13.44 C ATOM 760 CD1 ILE A 94 0.630 -5.854 -1.350 1.00 23.40 C ATOM 0 H ILE A 94 2.634 -2.454 -3.572 1.00 15.23 H new ATOM 0 HA ILE A 94 0.371 -4.306 -3.793 1.00 43.13 H new ATOM 0 HB ILE A 94 1.441 -2.513 -1.590 1.00 11.33 H new ATOM 0 HG12 ILE A 94 2.362 -4.874 -2.112 1.00 5.33 H new ATOM 0 HG13 ILE A 94 1.977 -4.469 -0.451 1.00 5.33 H new ATOM 0 HG21 ILE A 94 -0.438 -3.260 -0.183 1.00 13.44 H new ATOM 0 HG22 ILE A 94 -0.990 -2.296 -1.573 1.00 13.44 H new ATOM 0 HG23 ILE A 94 -1.165 -4.067 -1.592 1.00 13.44 H new ATOM 0 HD11 ILE A 94 1.200 -6.717 -1.007 1.00 23.40 H new ATOM 0 HD12 ILE A 94 -0.179 -5.652 -0.648 1.00 23.40 H new ATOM 0 HD13 ILE A 94 0.212 -6.063 -2.335 1.00 23.40 H new ATOM 772 N SER A 95 -1.360 -2.635 -4.339 1.00 2.31 N ATOM 773 CA SER A 95 -2.401 -1.706 -4.695 1.00 32.25 C ATOM 774 C SER A 95 -3.515 -1.768 -3.663 1.00 2.14 C ATOM 775 O SER A 95 -4.094 -2.825 -3.425 1.00 51.45 O ATOM 776 CB SER A 95 -2.931 -2.032 -6.091 1.00 51.51 C ATOM 777 OG SER A 95 -2.603 -3.355 -6.475 1.00 73.32 O ATOM 0 H SER A 95 -1.609 -3.615 -4.476 1.00 2.31 H new ATOM 0 HA SER A 95 -1.999 -0.693 -4.710 1.00 32.25 H new ATOM 0 HB2 SER A 95 -4.013 -1.905 -6.109 1.00 51.51 H new ATOM 0 HB3 SER A 95 -2.515 -1.329 -6.813 1.00 51.51 H new ATOM 0 HG SER A 95 -3.201 -3.644 -7.195 1.00 73.32 H new ATOM 783 N VAL A 96 -3.799 -0.653 -3.022 1.00 71.42 N ATOM 784 CA VAL A 96 -4.871 -0.621 -2.050 1.00 64.12 C ATOM 785 C VAL A 96 -6.035 0.199 -2.576 1.00 73.33 C ATOM 786 O VAL A 96 -5.873 1.351 -2.982 1.00 2.32 O ATOM 787 CB VAL A 96 -4.414 -0.090 -0.672 1.00 13.32 C ATOM 788 CG1 VAL A 96 -3.891 1.337 -0.756 1.00 32.24 C ATOM 789 CG2 VAL A 96 -5.554 -0.193 0.333 1.00 53.42 C ATOM 0 H VAL A 96 -3.310 0.232 -3.154 1.00 71.42 H new ATOM 0 HA VAL A 96 -5.193 -1.651 -1.899 1.00 64.12 H new ATOM 0 HB VAL A 96 -3.586 -0.712 -0.333 1.00 13.32 H new ATOM 0 HG11 VAL A 96 -3.581 1.670 0.235 1.00 32.24 H new ATOM 0 HG12 VAL A 96 -3.038 1.373 -1.434 1.00 32.24 H new ATOM 0 HG13 VAL A 96 -4.679 1.992 -1.129 1.00 32.24 H new ATOM 0 HG21 VAL A 96 -5.221 0.184 1.300 1.00 53.42 H new ATOM 0 HG22 VAL A 96 -6.401 0.399 -0.015 1.00 53.42 H new ATOM 0 HG23 VAL A 96 -5.857 -1.235 0.434 1.00 53.42 H new ATOM 799 N GLU A 97 -7.199 -0.413 -2.600 1.00 13.43 N ATOM 800 CA GLU A 97 -8.386 0.255 -3.075 1.00 54.20 C ATOM 801 C GLU A 97 -9.135 0.832 -1.890 1.00 55.42 C ATOM 802 O GLU A 97 -9.621 0.090 -1.037 1.00 22.51 O ATOM 803 CB GLU A 97 -9.260 -0.730 -3.830 1.00 22.54 C ATOM 804 CG GLU A 97 -10.160 -0.087 -4.864 1.00 35.54 C ATOM 805 CD GLU A 97 -10.729 -1.114 -5.820 1.00 21.15 C ATOM 806 OE1 GLU A 97 -9.941 -1.899 -6.393 1.00 14.33 O ATOM 807 OE2 GLU A 97 -11.970 -1.175 -5.964 1.00 21.40 O ATOM 0 H GLU A 97 -7.347 -1.375 -2.295 1.00 13.43 H new ATOM 0 HA GLU A 97 -8.113 1.063 -3.753 1.00 54.20 H new ATOM 0 HB2 GLU A 97 -8.621 -1.462 -4.324 1.00 22.54 H new ATOM 0 HB3 GLU A 97 -9.876 -1.275 -3.115 1.00 22.54 H new ATOM 0 HG2 GLU A 97 -10.975 0.437 -4.364 1.00 35.54 H new ATOM 0 HG3 GLU A 97 -9.597 0.660 -5.424 1.00 35.54 H new ATOM 814 N VAL A 98 -9.196 2.147 -1.822 1.00 5.22 N ATOM 815 CA VAL A 98 -9.809 2.825 -0.689 1.00 54.23 C ATOM 816 C VAL A 98 -10.728 3.933 -1.167 1.00 34.32 C ATOM 817 O VAL A 98 -10.306 4.820 -1.911 1.00 53.12 O ATOM 818 CB VAL A 98 -8.760 3.445 0.262 1.00 51.53 C ATOM 819 CG1 VAL A 98 -9.426 4.015 1.504 1.00 31.13 C ATOM 820 CG2 VAL A 98 -7.695 2.438 0.652 1.00 72.12 C ATOM 0 H VAL A 98 -8.828 2.772 -2.539 1.00 5.22 H new ATOM 0 HA VAL A 98 -10.371 2.067 -0.144 1.00 54.23 H new ATOM 0 HB VAL A 98 -8.272 4.257 -0.278 1.00 51.53 H new ATOM 0 HG11 VAL A 98 -8.668 4.446 2.158 1.00 31.13 H new ATOM 0 HG12 VAL A 98 -10.137 4.789 1.213 1.00 31.13 H new ATOM 0 HG13 VAL A 98 -9.952 3.220 2.032 1.00 31.13 H new ATOM 0 HG21 VAL A 98 -6.975 2.910 1.321 1.00 72.12 H new ATOM 0 HG22 VAL A 98 -8.161 1.593 1.159 1.00 72.12 H new ATOM 0 HG23 VAL A 98 -7.182 2.086 -0.243 1.00 72.12 H new ATOM 830 N ASP A 99 -11.991 3.862 -0.750 1.00 3.54 N ATOM 831 CA ASP A 99 -12.981 4.893 -1.066 1.00 73.01 C ATOM 832 C ASP A 99 -13.221 4.960 -2.578 1.00 54.42 C ATOM 833 O ASP A 99 -13.774 5.928 -3.098 1.00 73.04 O ATOM 834 CB ASP A 99 -12.512 6.252 -0.520 1.00 0.44 C ATOM 835 CG ASP A 99 -13.597 7.310 -0.518 1.00 43.53 C ATOM 836 OD1 ASP A 99 -14.529 7.206 0.305 1.00 14.11 O ATOM 837 OD2 ASP A 99 -13.503 8.272 -1.310 1.00 5.22 O ATOM 0 H ASP A 99 -12.356 3.094 -0.187 1.00 3.54 H new ATOM 0 HA ASP A 99 -13.927 4.637 -0.589 1.00 73.01 H new ATOM 0 HB2 ASP A 99 -12.144 6.118 0.497 1.00 0.44 H new ATOM 0 HB3 ASP A 99 -11.672 6.605 -1.119 1.00 0.44 H new ATOM 842 N GLY A 100 -12.804 3.910 -3.283 1.00 23.41 N ATOM 843 CA GLY A 100 -12.962 3.871 -4.724 1.00 64.30 C ATOM 844 C GLY A 100 -11.706 4.303 -5.449 1.00 71.44 C ATOM 845 O GLY A 100 -11.592 4.133 -6.661 1.00 30.40 O ATOM 0 H GLY A 100 -12.359 3.086 -2.879 1.00 23.41 H new ATOM 0 HA2 GLY A 100 -13.227 2.859 -5.031 1.00 64.30 H new ATOM 0 HA3 GLY A 100 -13.788 4.519 -5.015 1.00 64.30 H new ATOM 849 N GLN A 101 -10.763 4.868 -4.710 1.00 31.43 N ATOM 850 CA GLN A 101 -9.487 5.273 -5.277 1.00 11.14 C ATOM 851 C GLN A 101 -8.439 4.203 -5.035 1.00 65.25 C ATOM 852 O GLN A 101 -8.319 3.676 -3.930 1.00 40.42 O ATOM 853 CB GLN A 101 -9.028 6.611 -4.687 1.00 41.24 C ATOM 854 CG GLN A 101 -9.479 7.816 -5.493 1.00 21.40 C ATOM 855 CD GLN A 101 -8.878 7.832 -6.883 1.00 71.41 C ATOM 856 OE1 GLN A 101 -7.802 8.391 -7.098 1.00 15.05 O ATOM 857 NE2 GLN A 101 -9.557 7.210 -7.834 1.00 34.43 N ATOM 0 H GLN A 101 -10.859 5.057 -3.712 1.00 31.43 H new ATOM 0 HA GLN A 101 -9.616 5.400 -6.352 1.00 11.14 H new ATOM 0 HB2 GLN A 101 -9.410 6.701 -3.670 1.00 41.24 H new ATOM 0 HB3 GLN A 101 -7.940 6.615 -4.620 1.00 41.24 H new ATOM 0 HG2 GLN A 101 -10.566 7.814 -5.569 1.00 21.40 H new ATOM 0 HG3 GLN A 101 -9.198 8.729 -4.967 1.00 21.40 H new ATOM 0 HE21 GLN A 101 -10.445 6.759 -7.615 1.00 34.43 H new ATOM 0 HE22 GLN A 101 -9.192 7.182 -8.786 1.00 34.43 H new ATOM 866 N LYS A 102 -7.700 3.864 -6.075 1.00 3.33 N ATOM 867 CA LYS A 102 -6.649 2.877 -5.959 1.00 73.12 C ATOM 868 C LYS A 102 -5.316 3.569 -5.712 1.00 70.05 C ATOM 869 O LYS A 102 -4.801 4.282 -6.574 1.00 33.32 O ATOM 870 CB LYS A 102 -6.589 2.012 -7.223 1.00 64.35 C ATOM 871 CG LYS A 102 -5.880 0.679 -7.021 1.00 51.53 C ATOM 872 CD LYS A 102 -4.373 0.851 -6.847 1.00 72.32 C ATOM 873 CE LYS A 102 -3.670 1.223 -8.147 1.00 13.22 C ATOM 874 NZ LYS A 102 -3.677 0.107 -9.131 1.00 63.32 N ATOM 0 H LYS A 102 -7.810 4.259 -7.009 1.00 3.33 H new ATOM 0 HA LYS A 102 -6.864 2.224 -5.113 1.00 73.12 H new ATOM 0 HB2 LYS A 102 -7.604 1.824 -7.572 1.00 64.35 H new ATOM 0 HB3 LYS A 102 -6.079 2.569 -8.009 1.00 64.35 H new ATOM 0 HG2 LYS A 102 -6.291 0.179 -6.144 1.00 51.53 H new ATOM 0 HG3 LYS A 102 -6.074 0.032 -7.877 1.00 51.53 H new ATOM 0 HD2 LYS A 102 -4.183 1.624 -6.102 1.00 72.32 H new ATOM 0 HD3 LYS A 102 -3.948 -0.075 -6.461 1.00 72.32 H new ATOM 0 HE2 LYS A 102 -4.158 2.094 -8.585 1.00 13.22 H new ATOM 0 HE3 LYS A 102 -2.640 1.509 -7.932 1.00 13.22 H new ATOM 0 HZ1 LYS A 102 -2.885 0.225 -9.795 1.00 63.32 H new ATOM 0 HZ2 LYS A 102 -3.577 -0.799 -8.630 1.00 63.32 H new ATOM 0 HZ3 LYS A 102 -4.574 0.114 -9.657 1.00 63.32 H new ATOM 888 N TYR A 103 -4.768 3.355 -4.530 1.00 60.44 N ATOM 889 CA TYR A 103 -3.474 3.907 -4.176 1.00 52.24 C ATOM 890 C TYR A 103 -2.405 2.834 -4.314 1.00 40.54 C ATOM 891 O TYR A 103 -2.647 1.669 -3.998 1.00 42.02 O ATOM 892 CB TYR A 103 -3.508 4.445 -2.749 1.00 14.22 C ATOM 893 CG TYR A 103 -4.629 5.427 -2.510 1.00 34.14 C ATOM 894 CD1 TYR A 103 -4.475 6.774 -2.814 1.00 23.11 C ATOM 895 CD2 TYR A 103 -5.845 5.007 -1.987 1.00 14.00 C ATOM 896 CE1 TYR A 103 -5.499 7.673 -2.598 1.00 32.30 C ATOM 897 CE2 TYR A 103 -6.874 5.901 -1.769 1.00 2.32 C ATOM 898 CZ TYR A 103 -6.696 7.233 -2.076 1.00 21.21 C ATOM 899 OH TYR A 103 -7.720 8.128 -1.855 1.00 10.33 O ATOM 0 H TYR A 103 -5.203 2.799 -3.794 1.00 60.44 H new ATOM 0 HA TYR A 103 -3.237 4.730 -4.850 1.00 52.24 H new ATOM 0 HB2 TYR A 103 -3.611 3.610 -2.055 1.00 14.22 H new ATOM 0 HB3 TYR A 103 -2.557 4.929 -2.527 1.00 14.22 H new ATOM 0 HD1 TYR A 103 -3.539 7.123 -3.226 1.00 23.11 H new ATOM 0 HD2 TYR A 103 -5.988 3.964 -1.747 1.00 14.00 H new ATOM 0 HE1 TYR A 103 -5.363 8.717 -2.837 1.00 32.30 H new ATOM 0 HE2 TYR A 103 -7.813 5.559 -1.360 1.00 2.32 H new ATOM 0 HH TYR A 103 -8.494 7.655 -1.485 1.00 10.33 H new ATOM 909 N LEU A 104 -1.234 3.214 -4.791 1.00 20.41 N ATOM 910 CA LEU A 104 -0.192 2.239 -5.065 1.00 12.53 C ATOM 911 C LEU A 104 0.996 2.438 -4.135 1.00 33.25 C ATOM 912 O LEU A 104 1.325 3.566 -3.769 1.00 34.13 O ATOM 913 CB LEU A 104 0.264 2.343 -6.521 1.00 42.25 C ATOM 914 CG LEU A 104 0.935 1.092 -7.075 1.00 24.53 C ATOM 915 CD1 LEU A 104 -0.025 -0.082 -7.016 1.00 53.44 C ATOM 916 CD2 LEU A 104 1.399 1.331 -8.500 1.00 15.14 C ATOM 0 H LEU A 104 -0.981 4.181 -4.995 1.00 20.41 H new ATOM 0 HA LEU A 104 -0.605 1.245 -4.891 1.00 12.53 H new ATOM 0 HB2 LEU A 104 -0.601 2.578 -7.141 1.00 42.25 H new ATOM 0 HB3 LEU A 104 0.957 3.179 -6.610 1.00 42.25 H new ATOM 0 HG LEU A 104 1.808 0.859 -6.465 1.00 24.53 H new ATOM 0 HD11 LEU A 104 0.463 -0.972 -7.414 1.00 53.44 H new ATOM 0 HD12 LEU A 104 -0.318 -0.261 -5.981 1.00 53.44 H new ATOM 0 HD13 LEU A 104 -0.911 0.142 -7.610 1.00 53.44 H new ATOM 0 HD21 LEU A 104 1.876 0.429 -8.883 1.00 15.14 H new ATOM 0 HD22 LEU A 104 0.542 1.581 -9.125 1.00 15.14 H new ATOM 0 HD23 LEU A 104 2.113 2.155 -8.517 1.00 15.14 H new ATOM 928 N GLY A 105 1.621 1.337 -3.748 1.00 41.51 N ATOM 929 CA GLY A 105 2.791 1.403 -2.901 1.00 74.03 C ATOM 930 C GLY A 105 3.811 0.356 -3.281 1.00 35.02 C ATOM 931 O GLY A 105 3.460 -0.795 -3.536 1.00 3.54 O ATOM 0 H GLY A 105 1.336 0.393 -4.008 1.00 41.51 H new ATOM 0 HA2 GLY A 105 3.240 2.393 -2.976 1.00 74.03 H new ATOM 0 HA3 GLY A 105 2.496 1.264 -1.861 1.00 74.03 H new ATOM 935 N GLN A 106 5.073 0.753 -3.327 1.00 51.12 N ATOM 936 CA GLN A 106 6.131 -0.138 -3.767 1.00 72.32 C ATOM 937 C GLN A 106 7.215 -0.242 -2.702 1.00 13.11 C ATOM 938 O GLN A 106 7.931 0.723 -2.432 1.00 5.13 O ATOM 939 CB GLN A 106 6.713 0.353 -5.091 1.00 20.10 C ATOM 940 CG GLN A 106 5.648 0.613 -6.143 1.00 73.14 C ATOM 941 CD GLN A 106 6.208 0.667 -7.541 1.00 4.32 C ATOM 942 OE1 GLN A 106 6.625 1.722 -8.020 1.00 42.31 O ATOM 943 NE2 GLN A 106 6.208 -0.471 -8.209 1.00 65.34 N ATOM 0 H GLN A 106 5.388 1.687 -3.065 1.00 51.12 H new ATOM 0 HA GLN A 106 5.714 -1.133 -3.922 1.00 72.32 H new ATOM 0 HB2 GLN A 106 7.277 1.270 -4.917 1.00 20.10 H new ATOM 0 HB3 GLN A 106 7.418 -0.387 -5.469 1.00 20.10 H new ATOM 0 HG2 GLN A 106 4.892 -0.171 -6.089 1.00 73.14 H new ATOM 0 HG3 GLN A 106 5.147 1.555 -5.921 1.00 73.14 H new ATOM 0 HE21 GLN A 106 5.852 -1.320 -7.770 1.00 65.34 H new ATOM 0 HE22 GLN A 106 6.564 -0.502 -9.164 1.00 65.34 H new ATOM 952 N GLY A 107 7.328 -1.418 -2.104 1.00 31.13 N ATOM 953 CA GLY A 107 8.262 -1.613 -1.011 1.00 13.44 C ATOM 954 C GLY A 107 9.207 -2.769 -1.260 1.00 72.50 C ATOM 955 O GLY A 107 9.215 -3.339 -2.346 1.00 4.43 O ATOM 0 H GLY A 107 6.788 -2.245 -2.356 1.00 31.13 H new ATOM 0 HA2 GLY A 107 8.839 -0.700 -0.863 1.00 13.44 H new ATOM 0 HA3 GLY A 107 7.707 -1.792 -0.090 1.00 13.44 H new ATOM 959 N ARG A 108 9.998 -3.120 -0.252 1.00 72.42 N ATOM 960 CA ARG A 108 10.979 -4.198 -0.388 1.00 20.55 C ATOM 961 C ARG A 108 10.372 -5.540 0.006 1.00 52.03 C ATOM 962 O ARG A 108 11.006 -6.588 -0.118 1.00 20.33 O ATOM 963 CB ARG A 108 12.212 -3.909 0.473 1.00 43.50 C ATOM 964 CG ARG A 108 12.817 -2.536 0.233 1.00 3.32 C ATOM 965 CD ARG A 108 13.146 -2.309 -1.234 1.00 2.43 C ATOM 966 NE ARG A 108 13.600 -0.942 -1.485 1.00 10.44 N ATOM 967 CZ ARG A 108 12.909 -0.049 -2.195 1.00 13.43 C ATOM 968 NH1 ARG A 108 11.751 -0.391 -2.746 1.00 62.21 N ATOM 969 NH2 ARG A 108 13.378 1.179 -2.371 1.00 51.40 N ATOM 0 H ARG A 108 9.982 -2.677 0.667 1.00 72.42 H new ATOM 0 HA ARG A 108 11.280 -4.249 -1.434 1.00 20.55 H new ATOM 0 HB2 ARG A 108 11.939 -3.997 1.524 1.00 43.50 H new ATOM 0 HB3 ARG A 108 12.968 -4.669 0.276 1.00 43.50 H new ATOM 0 HG2 ARG A 108 12.121 -1.769 0.572 1.00 3.32 H new ATOM 0 HG3 ARG A 108 13.724 -2.430 0.829 1.00 3.32 H new ATOM 0 HD2 ARG A 108 13.919 -3.011 -1.546 1.00 2.43 H new ATOM 0 HD3 ARG A 108 12.264 -2.516 -1.840 1.00 2.43 H new ATOM 0 HE ARG A 108 14.497 -0.655 -1.094 1.00 10.44 H new ATOM 0 HH11 ARG A 108 11.389 -1.337 -2.627 1.00 62.21 H new ATOM 0 HH12 ARG A 108 11.223 0.292 -3.289 1.00 62.21 H new ATOM 0 HH21 ARG A 108 14.273 1.446 -1.962 1.00 51.40 H new ATOM 0 HH22 ARG A 108 12.843 1.856 -2.915 1.00 51.40 H new ATOM 983 N SER A 109 9.131 -5.489 0.462 1.00 52.31 N ATOM 984 CA SER A 109 8.400 -6.665 0.907 1.00 51.40 C ATOM 985 C SER A 109 6.912 -6.378 0.779 1.00 54.43 C ATOM 986 O SER A 109 6.532 -5.218 0.610 1.00 31.42 O ATOM 987 CB SER A 109 8.742 -7.002 2.365 1.00 34.34 C ATOM 988 OG SER A 109 10.133 -7.227 2.539 1.00 23.23 O ATOM 0 H SER A 109 8.598 -4.623 0.534 1.00 52.31 H new ATOM 0 HA SER A 109 8.678 -7.520 0.291 1.00 51.40 H new ATOM 0 HB2 SER A 109 8.422 -6.186 3.012 1.00 34.34 H new ATOM 0 HB3 SER A 109 8.188 -7.889 2.673 1.00 34.34 H new ATOM 0 HG SER A 109 10.315 -7.437 3.479 1.00 23.23 H new ATOM 994 N LYS A 110 6.079 -7.409 0.856 1.00 71.31 N ATOM 995 CA LYS A 110 4.628 -7.225 0.780 1.00 51.21 C ATOM 996 C LYS A 110 4.162 -6.274 1.876 1.00 5.14 C ATOM 997 O LYS A 110 3.354 -5.376 1.642 1.00 51.01 O ATOM 998 CB LYS A 110 3.899 -8.559 0.930 1.00 51.33 C ATOM 999 CG LYS A 110 4.154 -9.530 -0.205 1.00 73.20 C ATOM 1000 CD LYS A 110 3.301 -10.777 -0.064 1.00 61.10 C ATOM 1001 CE LYS A 110 3.516 -11.725 -1.227 1.00 31.11 C ATOM 1002 NZ LYS A 110 2.623 -12.910 -1.150 1.00 4.24 N ATOM 0 H LYS A 110 6.378 -8.378 0.970 1.00 71.31 H new ATOM 0 HA LYS A 110 4.394 -6.803 -0.198 1.00 51.21 H new ATOM 0 HB2 LYS A 110 4.203 -9.024 1.868 1.00 51.33 H new ATOM 0 HB3 LYS A 110 2.828 -8.370 1.000 1.00 51.33 H new ATOM 0 HG2 LYS A 110 3.939 -9.045 -1.157 1.00 73.20 H new ATOM 0 HG3 LYS A 110 5.208 -9.807 -0.220 1.00 73.20 H new ATOM 0 HD2 LYS A 110 3.544 -11.283 0.870 1.00 61.10 H new ATOM 0 HD3 LYS A 110 2.249 -10.497 -0.010 1.00 61.10 H new ATOM 0 HE2 LYS A 110 3.338 -11.197 -2.164 1.00 31.11 H new ATOM 0 HE3 LYS A 110 4.555 -12.054 -1.240 1.00 31.11 H new ATOM 0 HZ1 LYS A 110 2.802 -13.533 -1.963 1.00 4.24 H new ATOM 0 HZ2 LYS A 110 2.810 -13.429 -0.269 1.00 4.24 H new ATOM 0 HZ3 LYS A 110 1.631 -12.599 -1.164 1.00 4.24 H new ATOM 1016 N LYS A 111 4.706 -6.477 3.069 1.00 42.11 N ATOM 1017 CA LYS A 111 4.387 -5.658 4.228 1.00 23.42 C ATOM 1018 C LYS A 111 4.784 -4.206 3.989 1.00 73.24 C ATOM 1019 O LYS A 111 3.993 -3.286 4.212 1.00 3.53 O ATOM 1020 CB LYS A 111 5.117 -6.205 5.455 1.00 70.23 C ATOM 1021 CG LYS A 111 5.078 -5.285 6.660 1.00 35.32 C ATOM 1022 CD LYS A 111 6.025 -5.766 7.740 1.00 71.42 C ATOM 1023 CE LYS A 111 6.193 -4.721 8.822 1.00 64.05 C ATOM 1024 NZ LYS A 111 7.199 -5.132 9.836 1.00 13.21 N ATOM 0 H LYS A 111 5.382 -7.216 3.259 1.00 42.11 H new ATOM 0 HA LYS A 111 3.311 -5.694 4.398 1.00 23.42 H new ATOM 0 HB2 LYS A 111 4.677 -7.164 5.729 1.00 70.23 H new ATOM 0 HB3 LYS A 111 6.157 -6.396 5.191 1.00 70.23 H new ATOM 0 HG2 LYS A 111 5.348 -4.273 6.358 1.00 35.32 H new ATOM 0 HG3 LYS A 111 4.063 -5.240 7.055 1.00 35.32 H new ATOM 0 HD2 LYS A 111 5.644 -6.689 8.177 1.00 71.42 H new ATOM 0 HD3 LYS A 111 6.995 -5.998 7.300 1.00 71.42 H new ATOM 0 HE2 LYS A 111 6.497 -3.776 8.371 1.00 64.05 H new ATOM 0 HE3 LYS A 111 5.234 -4.547 9.311 1.00 64.05 H new ATOM 0 HZ1 LYS A 111 7.285 -4.390 10.560 1.00 13.21 H new ATOM 0 HZ2 LYS A 111 6.897 -6.020 10.285 1.00 13.21 H new ATOM 0 HZ3 LYS A 111 8.120 -5.274 9.374 1.00 13.21 H new ATOM 1038 N VAL A 112 6.014 -4.014 3.523 1.00 24.55 N ATOM 1039 CA VAL A 112 6.527 -2.680 3.247 1.00 73.43 C ATOM 1040 C VAL A 112 5.693 -2.009 2.168 1.00 35.52 C ATOM 1041 O VAL A 112 5.275 -0.867 2.321 1.00 44.12 O ATOM 1042 CB VAL A 112 8.007 -2.719 2.804 1.00 5.20 C ATOM 1043 CG1 VAL A 112 8.550 -1.311 2.609 1.00 3.24 C ATOM 1044 CG2 VAL A 112 8.849 -3.481 3.815 1.00 3.12 C ATOM 0 H VAL A 112 6.673 -4.768 3.329 1.00 24.55 H new ATOM 0 HA VAL A 112 6.462 -2.107 4.172 1.00 73.43 H new ATOM 0 HB VAL A 112 8.062 -3.241 1.848 1.00 5.20 H new ATOM 0 HG11 VAL A 112 9.593 -1.363 2.297 1.00 3.24 H new ATOM 0 HG12 VAL A 112 7.968 -0.799 1.843 1.00 3.24 H new ATOM 0 HG13 VAL A 112 8.479 -0.760 3.547 1.00 3.24 H new ATOM 0 HG21 VAL A 112 9.888 -3.497 3.485 1.00 3.12 H new ATOM 0 HG22 VAL A 112 8.784 -2.990 4.786 1.00 3.12 H new ATOM 0 HG23 VAL A 112 8.479 -4.503 3.900 1.00 3.12 H new ATOM 1054 N ALA A 113 5.434 -2.741 1.090 1.00 53.44 N ATOM 1055 CA ALA A 113 4.641 -2.228 -0.019 1.00 10.25 C ATOM 1056 C ALA A 113 3.242 -1.842 0.440 1.00 13.12 C ATOM 1057 O ALA A 113 2.683 -0.842 -0.010 1.00 14.20 O ATOM 1058 CB ALA A 113 4.572 -3.261 -1.127 1.00 75.52 C ATOM 0 H ALA A 113 5.765 -3.697 0.961 1.00 53.44 H new ATOM 0 HA ALA A 113 5.125 -1.330 -0.402 1.00 10.25 H new ATOM 0 HB1 ALA A 113 3.977 -2.870 -1.953 1.00 75.52 H new ATOM 0 HB2 ALA A 113 5.579 -3.485 -1.479 1.00 75.52 H new ATOM 0 HB3 ALA A 113 4.110 -4.172 -0.747 1.00 75.52 H new ATOM 1064 N ARG A 114 2.686 -2.643 1.341 1.00 41.33 N ATOM 1065 CA ARG A 114 1.382 -2.365 1.923 1.00 32.41 C ATOM 1066 C ARG A 114 1.406 -1.020 2.659 1.00 51.11 C ATOM 1067 O ARG A 114 0.474 -0.221 2.553 1.00 53.01 O ATOM 1068 CB ARG A 114 0.994 -3.497 2.882 1.00 52.21 C ATOM 1069 CG ARG A 114 -0.421 -3.387 3.410 1.00 54.22 C ATOM 1070 CD ARG A 114 -0.652 -4.280 4.616 1.00 11.41 C ATOM 1071 NE ARG A 114 -0.766 -5.692 4.256 1.00 73.10 N ATOM 1072 CZ ARG A 114 -1.433 -6.589 4.984 1.00 41.23 C ATOM 1073 NH1 ARG A 114 -2.056 -6.215 6.094 1.00 2.35 N ATOM 1074 NH2 ARG A 114 -1.483 -7.855 4.599 1.00 15.31 N ATOM 0 H ARG A 114 3.124 -3.497 1.686 1.00 41.33 H new ATOM 0 HA ARG A 114 0.639 -2.306 1.128 1.00 32.41 H new ATOM 0 HB2 ARG A 114 1.108 -4.452 2.369 1.00 52.21 H new ATOM 0 HB3 ARG A 114 1.687 -3.503 3.723 1.00 52.21 H new ATOM 0 HG2 ARG A 114 -0.627 -2.352 3.682 1.00 54.22 H new ATOM 0 HG3 ARG A 114 -1.124 -3.655 2.621 1.00 54.22 H new ATOM 0 HD2 ARG A 114 0.171 -4.154 5.320 1.00 11.41 H new ATOM 0 HD3 ARG A 114 -1.561 -3.965 5.128 1.00 11.41 H new ATOM 0 HE ARG A 114 -0.310 -6.009 3.400 1.00 73.10 H new ATOM 0 HH11 ARG A 114 -2.026 -5.240 6.392 1.00 2.35 H new ATOM 0 HH12 ARG A 114 -2.565 -6.902 6.649 1.00 2.35 H new ATOM 0 HH21 ARG A 114 -1.011 -8.147 3.743 1.00 15.31 H new ATOM 0 HH22 ARG A 114 -1.994 -8.538 5.158 1.00 15.31 H new ATOM 1088 N ILE A 115 2.487 -0.785 3.400 1.00 20.24 N ATOM 1089 CA ILE A 115 2.712 0.489 4.077 1.00 62.20 C ATOM 1090 C ILE A 115 2.807 1.633 3.062 1.00 72.54 C ATOM 1091 O ILE A 115 2.100 2.634 3.169 1.00 23.45 O ATOM 1092 CB ILE A 115 3.997 0.429 4.938 1.00 3.22 C ATOM 1093 CG1 ILE A 115 3.754 -0.451 6.167 1.00 65.13 C ATOM 1094 CG2 ILE A 115 4.445 1.823 5.357 1.00 24.11 C ATOM 1095 CD1 ILE A 115 5.002 -0.742 6.972 1.00 60.22 C ATOM 0 H ILE A 115 3.228 -1.470 3.547 1.00 20.24 H new ATOM 0 HA ILE A 115 1.862 0.679 4.733 1.00 62.20 H new ATOM 0 HB ILE A 115 4.796 -0.007 4.338 1.00 3.22 H new ATOM 0 HG12 ILE A 115 3.024 0.037 6.812 1.00 65.13 H new ATOM 0 HG13 ILE A 115 3.314 -1.395 5.844 1.00 65.13 H new ATOM 0 HG21 ILE A 115 5.350 1.748 5.960 1.00 24.11 H new ATOM 0 HG22 ILE A 115 4.649 2.422 4.469 1.00 24.11 H new ATOM 0 HG23 ILE A 115 3.657 2.298 5.942 1.00 24.11 H new ATOM 0 HD11 ILE A 115 4.746 -1.370 7.825 1.00 60.22 H new ATOM 0 HD12 ILE A 115 5.727 -1.260 6.344 1.00 60.22 H new ATOM 0 HD13 ILE A 115 5.432 0.194 7.327 1.00 60.22 H new ATOM 1107 N GLU A 116 3.660 1.469 2.063 1.00 5.24 N ATOM 1108 CA GLU A 116 3.859 2.493 1.047 1.00 23.32 C ATOM 1109 C GLU A 116 2.547 2.831 0.335 1.00 64.21 C ATOM 1110 O GLU A 116 2.273 3.992 0.033 1.00 62.30 O ATOM 1111 CB GLU A 116 4.894 2.012 0.040 1.00 31.52 C ATOM 1112 CG GLU A 116 6.157 1.481 0.696 1.00 31.31 C ATOM 1113 CD GLU A 116 6.967 2.550 1.405 1.00 72.04 C ATOM 1114 OE1 GLU A 116 6.599 2.932 2.535 1.00 4.14 O ATOM 1115 OE2 GLU A 116 7.987 2.998 0.843 1.00 22.21 O ATOM 0 H GLU A 116 4.229 0.632 1.933 1.00 5.24 H new ATOM 0 HA GLU A 116 4.216 3.400 1.535 1.00 23.32 H new ATOM 0 HB2 GLU A 116 4.455 1.229 -0.578 1.00 31.52 H new ATOM 0 HB3 GLU A 116 5.155 2.835 -0.626 1.00 31.52 H new ATOM 0 HG2 GLU A 116 5.886 0.706 1.413 1.00 31.31 H new ATOM 0 HG3 GLU A 116 6.780 1.008 -0.063 1.00 31.31 H new ATOM 1122 N ALA A 117 1.739 1.808 0.075 1.00 22.23 N ATOM 1123 CA ALA A 117 0.441 1.993 -0.567 1.00 60.21 C ATOM 1124 C ALA A 117 -0.479 2.833 0.306 1.00 31.31 C ATOM 1125 O ALA A 117 -1.142 3.758 -0.171 1.00 50.21 O ATOM 1126 CB ALA A 117 -0.202 0.647 -0.864 1.00 4.25 C ATOM 0 H ALA A 117 1.961 0.838 0.300 1.00 22.23 H new ATOM 0 HA ALA A 117 0.600 2.521 -1.507 1.00 60.21 H new ATOM 0 HB1 ALA A 117 -1.169 0.803 -1.342 1.00 4.25 H new ATOM 0 HB2 ALA A 117 0.444 0.074 -1.529 1.00 4.25 H new ATOM 0 HB3 ALA A 117 -0.342 0.098 0.067 1.00 4.25 H new ATOM 1132 N ALA A 118 -0.500 2.509 1.592 1.00 75.24 N ATOM 1133 CA ALA A 118 -1.323 3.228 2.552 1.00 53.22 C ATOM 1134 C ALA A 118 -0.838 4.663 2.718 1.00 4.32 C ATOM 1135 O ALA A 118 -1.628 5.567 2.984 1.00 22.32 O ATOM 1136 CB ALA A 118 -1.323 2.505 3.887 1.00 52.42 C ATOM 0 H ALA A 118 0.047 1.748 1.995 1.00 75.24 H new ATOM 0 HA ALA A 118 -2.344 3.261 2.173 1.00 53.22 H new ATOM 0 HB1 ALA A 118 -1.942 3.053 4.597 1.00 52.42 H new ATOM 0 HB2 ALA A 118 -1.723 1.500 3.756 1.00 52.42 H new ATOM 0 HB3 ALA A 118 -0.303 2.443 4.267 1.00 52.42 H new ATOM 1142 N ALA A 119 0.463 4.865 2.540 1.00 23.24 N ATOM 1143 CA ALA A 119 1.062 6.193 2.633 1.00 25.44 C ATOM 1144 C ALA A 119 0.458 7.132 1.593 1.00 1.02 C ATOM 1145 O ALA A 119 0.149 8.288 1.891 1.00 53.51 O ATOM 1146 CB ALA A 119 2.572 6.104 2.458 1.00 11.20 C ATOM 0 H ALA A 119 1.128 4.121 2.329 1.00 23.24 H new ATOM 0 HA ALA A 119 0.849 6.599 3.622 1.00 25.44 H new ATOM 0 HB1 ALA A 119 3.006 7.101 2.530 1.00 11.20 H new ATOM 0 HB2 ALA A 119 2.992 5.469 3.238 1.00 11.20 H new ATOM 0 HB3 ALA A 119 2.801 5.678 1.481 1.00 11.20 H new ATOM 1152 N THR A 120 0.284 6.623 0.380 1.00 42.10 N ATOM 1153 CA THR A 120 -0.325 7.389 -0.697 1.00 40.21 C ATOM 1154 C THR A 120 -1.769 7.750 -0.352 1.00 43.22 C ATOM 1155 O THR A 120 -2.216 8.882 -0.570 1.00 62.42 O ATOM 1156 CB THR A 120 -0.292 6.594 -2.020 1.00 53.25 C ATOM 1157 OG1 THR A 120 1.049 6.162 -2.293 1.00 70.12 O ATOM 1158 CG2 THR A 120 -0.801 7.437 -3.180 1.00 10.10 C ATOM 0 H THR A 120 0.559 5.676 0.118 1.00 42.10 H new ATOM 0 HA THR A 120 0.251 8.306 -0.821 1.00 40.21 H new ATOM 0 HB THR A 120 -0.945 5.728 -1.912 1.00 53.25 H new ATOM 0 HG1 THR A 120 1.026 5.308 -2.774 1.00 70.12 H new ATOM 0 HG21 THR A 120 -0.766 6.851 -4.098 1.00 10.10 H new ATOM 0 HG22 THR A 120 -1.828 7.743 -2.984 1.00 10.10 H new ATOM 0 HG23 THR A 120 -0.173 8.321 -3.290 1.00 10.10 H new ATOM 1166 N ALA A 121 -2.489 6.790 0.216 1.00 70.20 N ATOM 1167 CA ALA A 121 -3.876 7.003 0.595 1.00 63.11 C ATOM 1168 C ALA A 121 -3.994 8.111 1.632 1.00 63.33 C ATOM 1169 O ALA A 121 -4.850 8.988 1.519 1.00 31.42 O ATOM 1170 CB ALA A 121 -4.482 5.720 1.132 1.00 13.32 C ATOM 0 H ALA A 121 -2.133 5.857 0.423 1.00 70.20 H new ATOM 0 HA ALA A 121 -4.425 7.307 -0.296 1.00 63.11 H new ATOM 0 HB1 ALA A 121 -5.521 5.897 1.411 1.00 13.32 H new ATOM 0 HB2 ALA A 121 -4.439 4.948 0.364 1.00 13.32 H new ATOM 0 HB3 ALA A 121 -3.922 5.392 2.008 1.00 13.32 H new ATOM 1176 N LEU A 122 -3.118 8.073 2.633 1.00 23.35 N ATOM 1177 CA LEU A 122 -3.152 9.047 3.718 1.00 12.21 C ATOM 1178 C LEU A 122 -3.020 10.471 3.191 1.00 63.25 C ATOM 1179 O LEU A 122 -3.774 11.358 3.591 1.00 62.32 O ATOM 1180 CB LEU A 122 -2.032 8.776 4.724 1.00 55.32 C ATOM 1181 CG LEU A 122 -2.073 7.410 5.406 1.00 25.13 C ATOM 1182 CD1 LEU A 122 -0.982 7.315 6.456 1.00 42.51 C ATOM 1183 CD2 LEU A 122 -3.436 7.153 6.028 1.00 12.32 C ATOM 0 H LEU A 122 -2.376 7.378 2.714 1.00 23.35 H new ATOM 0 HA LEU A 122 -4.118 8.945 4.213 1.00 12.21 H new ATOM 0 HB2 LEU A 122 -1.075 8.878 4.211 1.00 55.32 H new ATOM 0 HB3 LEU A 122 -2.065 9.547 5.493 1.00 55.32 H new ATOM 0 HG LEU A 122 -1.899 6.645 4.650 1.00 25.13 H new ATOM 0 HD11 LEU A 122 -1.022 6.337 6.935 1.00 42.51 H new ATOM 0 HD12 LEU A 122 -0.009 7.448 5.983 1.00 42.51 H new ATOM 0 HD13 LEU A 122 -1.130 8.092 7.206 1.00 42.51 H new ATOM 0 HD21 LEU A 122 -3.439 6.174 6.507 1.00 12.32 H new ATOM 0 HD22 LEU A 122 -3.647 7.921 6.772 1.00 12.32 H new ATOM 0 HD23 LEU A 122 -4.201 7.179 5.252 1.00 12.32 H new ATOM 1195 N ARG A 123 -2.080 10.682 2.275 1.00 55.21 N ATOM 1196 CA ARG A 123 -1.806 12.024 1.772 1.00 44.01 C ATOM 1197 C ARG A 123 -2.980 12.543 0.947 1.00 35.22 C ATOM 1198 O ARG A 123 -3.119 13.747 0.739 1.00 5.33 O ATOM 1199 CB ARG A 123 -0.516 12.060 0.939 1.00 71.14 C ATOM 1200 CG ARG A 123 -0.659 11.497 -0.469 1.00 23.43 C ATOM 1201 CD ARG A 123 0.604 11.714 -1.286 1.00 34.23 C ATOM 1202 NE ARG A 123 0.414 11.373 -2.696 1.00 41.51 N ATOM 1203 CZ ARG A 123 0.859 12.122 -3.708 1.00 73.12 C ATOM 1204 NH1 ARG A 123 1.556 13.231 -3.473 1.00 20.30 N ATOM 1205 NH2 ARG A 123 0.616 11.756 -4.959 1.00 33.52 N ATOM 0 H ARG A 123 -1.500 9.948 1.869 1.00 55.21 H new ATOM 0 HA ARG A 123 -1.669 12.675 2.636 1.00 44.01 H new ATOM 0 HB2 ARG A 123 -0.171 13.092 0.871 1.00 71.14 H new ATOM 0 HB3 ARG A 123 0.257 11.499 1.464 1.00 71.14 H new ATOM 0 HG2 ARG A 123 -0.880 10.431 -0.415 1.00 23.43 H new ATOM 0 HG3 ARG A 123 -1.503 11.973 -0.968 1.00 23.43 H new ATOM 0 HD2 ARG A 123 0.913 12.756 -1.204 1.00 34.23 H new ATOM 0 HD3 ARG A 123 1.411 11.109 -0.873 1.00 34.23 H new ATOM 0 HE ARG A 123 -0.087 10.513 -2.919 1.00 41.51 H new ATOM 0 HH11 ARG A 123 1.754 13.515 -2.514 1.00 20.30 H new ATOM 0 HH12 ARG A 123 1.892 13.797 -4.252 1.00 20.30 H new ATOM 0 HH21 ARG A 123 0.090 10.903 -5.148 1.00 33.52 H new ATOM 0 HH22 ARG A 123 0.955 12.327 -5.733 1.00 33.52 H new ATOM 1219 N SER A 124 -3.818 11.633 0.469 1.00 4.11 N ATOM 1220 CA SER A 124 -5.007 12.001 -0.258 1.00 53.15 C ATOM 1221 C SER A 124 -6.124 12.448 0.683 1.00 61.30 C ATOM 1222 O SER A 124 -6.981 13.253 0.307 1.00 10.12 O ATOM 1223 CB SER A 124 -5.455 10.811 -1.090 1.00 15.32 C ATOM 1224 OG SER A 124 -4.604 10.629 -2.209 1.00 43.42 O ATOM 0 H SER A 124 -3.687 10.627 0.578 1.00 4.11 H new ATOM 0 HA SER A 124 -4.779 12.846 -0.907 1.00 53.15 H new ATOM 0 HB2 SER A 124 -5.453 9.911 -0.476 1.00 15.32 H new ATOM 0 HB3 SER A 124 -6.480 10.963 -1.428 1.00 15.32 H new ATOM 0 HG SER A 124 -3.811 10.121 -1.938 1.00 43.42 H new ATOM 1230 N PHE A 125 -6.109 11.935 1.907 1.00 22.13 N ATOM 1231 CA PHE A 125 -7.154 12.246 2.873 1.00 42.53 C ATOM 1232 C PHE A 125 -6.802 13.482 3.690 1.00 60.01 C ATOM 1233 O PHE A 125 -7.547 14.462 3.709 1.00 61.35 O ATOM 1234 CB PHE A 125 -7.387 11.064 3.813 1.00 64.54 C ATOM 1235 CG PHE A 125 -7.817 9.801 3.123 1.00 2.32 C ATOM 1236 CD1 PHE A 125 -8.847 9.808 2.195 1.00 3.45 C ATOM 1237 CD2 PHE A 125 -7.203 8.601 3.426 1.00 2.13 C ATOM 1238 CE1 PHE A 125 -9.255 8.636 1.587 1.00 4.50 C ATOM 1239 CE2 PHE A 125 -7.602 7.431 2.818 1.00 62.34 C ATOM 1240 CZ PHE A 125 -8.629 7.446 1.900 1.00 2.44 C ATOM 0 H PHE A 125 -5.387 11.303 2.253 1.00 22.13 H new ATOM 0 HA PHE A 125 -8.067 12.447 2.313 1.00 42.53 H new ATOM 0 HB2 PHE A 125 -6.468 10.868 4.365 1.00 64.54 H new ATOM 0 HB3 PHE A 125 -8.146 11.341 4.545 1.00 64.54 H new ATOM 0 HD1 PHE A 125 -9.335 10.738 1.945 1.00 3.45 H new ATOM 0 HD2 PHE A 125 -6.400 8.580 4.148 1.00 2.13 H new ATOM 0 HE1 PHE A 125 -10.061 8.651 0.869 1.00 4.50 H new ATOM 0 HE2 PHE A 125 -7.109 6.501 3.061 1.00 62.34 H new ATOM 0 HZ PHE A 125 -8.944 6.528 1.426 1.00 2.44 H new ATOM 1250 N ILE A 126 -5.669 13.436 4.371 1.00 24.30 N ATOM 1251 CA ILE A 126 -5.254 14.546 5.212 1.00 21.52 C ATOM 1252 C ILE A 126 -3.953 15.136 4.697 1.00 42.50 C ATOM 1253 O ILE A 126 -3.147 14.441 4.081 1.00 70.42 O ATOM 1254 CB ILE A 126 -5.082 14.159 6.705 1.00 12.44 C ATOM 1255 CG1 ILE A 126 -3.951 13.134 6.911 1.00 41.54 C ATOM 1256 CG2 ILE A 126 -6.394 13.639 7.281 1.00 2.12 C ATOM 1257 CD1 ILE A 126 -4.334 11.693 6.636 1.00 71.43 C ATOM 0 H ILE A 126 -5.023 12.646 4.358 1.00 24.30 H new ATOM 0 HA ILE A 126 -6.057 15.281 5.160 1.00 21.52 H new ATOM 0 HB ILE A 126 -4.799 15.064 7.243 1.00 12.44 H new ATOM 0 HG12 ILE A 126 -3.116 13.402 6.264 1.00 41.54 H new ATOM 0 HG13 ILE A 126 -3.595 13.210 7.938 1.00 41.54 H new ATOM 0 HG21 ILE A 126 -6.252 13.373 8.328 1.00 2.12 H new ATOM 0 HG22 ILE A 126 -7.158 14.413 7.204 1.00 2.12 H new ATOM 0 HG23 ILE A 126 -6.712 12.758 6.723 1.00 2.12 H new ATOM 0 HD11 ILE A 126 -3.472 11.048 6.809 1.00 71.43 H new ATOM 0 HD12 ILE A 126 -5.146 11.399 7.301 1.00 71.43 H new ATOM 0 HD13 ILE A 126 -4.659 11.594 5.600 1.00 71.43 H new