USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 Single : A 3 LYS NZ :NH3+ -151:sc= 0.0669 (180deg=0.0371) USER MOD Single : A 4 SER OG : rot 180:sc=-0.00106 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0974 USER MOD Single : A 25 ASN : amide:sc= -0.145 K(o=-0.15,f=-1.2!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.511 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.32 X(o=-0.32,f=0) USER MOD Single : A 34 GLN : amide:sc= -2.02! K(o=-2!,f=-0.8) USER MOD Single : A 35 LYS NZ :NH3+ -151:sc= -1.65 (180deg=-4.66!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.0136 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.801 -10.595 -5.127 1.00 0.00 N ATOM 33 CA LYS A 3 1.347 -11.355 -4.008 1.00 0.00 C ATOM 34 C LYS A 3 0.262 -12.192 -3.338 1.00 0.00 C ATOM 35 O LYS A 3 0.379 -13.414 -3.239 1.00 0.00 O ATOM 36 CB LYS A 3 1.984 -10.410 -2.986 1.00 0.00 C ATOM 37 CG LYS A 3 3.384 -10.826 -2.564 1.00 0.00 C ATOM 38 CD LYS A 3 3.980 -9.845 -1.567 1.00 0.00 C ATOM 39 CE LYS A 3 4.698 -8.701 -2.267 1.00 0.00 C ATOM 40 NZ LYS A 3 6.116 -8.584 -1.827 1.00 0.00 N ATOM 0 HA LYS A 3 2.111 -12.028 -4.396 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.024 -9.406 -3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.347 -10.360 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.351 -11.821 -2.121 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.026 -10.889 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.189 -9.445 -0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.678 -10.368 -0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.664 -8.857 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.176 -7.766 -2.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.423 -7.593 -1.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.200 -8.897 -0.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.717 -9.180 -2.431 1.00 0.00 H new ATOM 54 N SER A 4 -0.792 -11.527 -2.876 1.00 0.00 N ATOM 55 CA SER A 4 -1.896 -12.211 -2.215 1.00 0.00 C ATOM 56 C SER A 4 -3.207 -11.459 -2.424 1.00 0.00 C ATOM 57 O SER A 4 -4.152 -11.990 -3.008 1.00 0.00 O ATOM 58 CB SER A 4 -1.611 -12.356 -0.719 1.00 0.00 C ATOM 59 OG SER A 4 -0.464 -13.157 -0.493 1.00 0.00 O ATOM 0 H SER A 4 -0.904 -10.516 -2.947 1.00 0.00 H new ATOM 0 HA SER A 4 -1.993 -13.202 -2.658 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.463 -11.371 -0.277 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.473 -12.802 -0.223 1.00 0.00 H new ATOM 0 HG SER A 4 -0.303 -13.233 0.471 1.00 0.00 H new ATOM 65 N GLY A 5 -3.259 -10.220 -1.943 1.00 0.00 N ATOM 66 CA GLY A 5 -4.456 -9.418 -2.087 1.00 0.00 C ATOM 67 C GLY A 5 -4.371 -8.450 -3.249 1.00 0.00 C ATOM 68 O GLY A 5 -3.967 -8.823 -4.351 1.00 0.00 O ATOM 0 H GLY A 5 -2.491 -9.759 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.314 -10.075 -2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.629 -8.861 -1.166 1.00 0.00 H new ATOM 72 N SER A 6 -4.754 -7.206 -3.000 1.00 0.00 N ATOM 73 CA SER A 6 -4.724 -6.176 -4.027 1.00 0.00 C ATOM 74 C SER A 6 -4.482 -4.802 -3.410 1.00 0.00 C ATOM 75 O SER A 6 -4.085 -4.690 -2.250 1.00 0.00 O ATOM 76 CB SER A 6 -6.035 -6.177 -4.816 1.00 0.00 C ATOM 77 OG SER A 6 -6.750 -7.385 -4.617 1.00 0.00 O ATOM 0 H SER A 6 -5.090 -6.885 -2.092 1.00 0.00 H new ATOM 0 HA SER A 6 -3.901 -6.396 -4.708 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.650 -5.332 -4.507 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.824 -6.046 -5.877 1.00 0.00 H new ATOM 0 HG SER A 6 -7.584 -7.360 -5.131 1.00 0.00 H new ATOM 83 N CYS A 7 -4.727 -3.761 -4.196 1.00 0.00 N ATOM 84 CA CYS A 7 -4.538 -2.389 -3.739 1.00 0.00 C ATOM 85 C CYS A 7 -5.775 -1.892 -2.989 1.00 0.00 C ATOM 86 O CYS A 7 -6.905 -2.167 -3.394 1.00 0.00 O ATOM 87 CB CYS A 7 -4.244 -1.474 -4.930 1.00 0.00 C ATOM 88 SG CYS A 7 -4.081 0.290 -4.500 1.00 0.00 S ATOM 0 H CYS A 7 -5.059 -3.841 -5.157 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.689 -2.369 -3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.323 -1.806 -5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.042 -1.585 -5.664 1.00 0.00 H new ATOM 93 N PRO A 8 -5.580 -1.149 -1.883 1.00 0.00 N ATOM 94 CA PRO A 8 -6.691 -0.618 -1.085 1.00 0.00 C ATOM 95 C PRO A 8 -7.591 0.310 -1.893 1.00 0.00 C ATOM 96 O PRO A 8 -7.210 0.783 -2.964 1.00 0.00 O ATOM 97 CB PRO A 8 -5.998 0.160 0.040 1.00 0.00 C ATOM 98 CG PRO A 8 -4.610 -0.382 0.088 1.00 0.00 C ATOM 99 CD PRO A 8 -4.272 -0.768 -1.322 1.00 0.00 C ATOM 0 HA PRO A 8 -7.344 -1.414 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.996 1.231 -0.164 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.510 0.018 0.992 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.912 0.364 0.467 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.549 -1.243 0.754 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.823 0.060 -1.871 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.562 -1.595 -1.355 1.00 0.00 H new ATOM 316 N LEU A 23 9.252 4.743 -3.986 1.00 0.00 N ATOM 317 CA LEU A 23 10.100 3.761 -3.321 1.00 0.00 C ATOM 318 C LEU A 23 9.996 2.394 -3.992 1.00 0.00 C ATOM 319 O LEU A 23 11.003 1.715 -4.195 1.00 0.00 O ATOM 320 CB LEU A 23 9.725 3.654 -1.849 1.00 0.00 C ATOM 321 CG LEU A 23 10.836 4.038 -0.866 1.00 0.00 C ATOM 322 CD1 LEU A 23 10.296 4.959 0.219 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.458 2.793 -0.250 1.00 0.00 C ATOM 0 HA LEU A 23 11.133 4.098 -3.403 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.860 4.291 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.416 2.629 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 23 11.611 4.573 -1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.100 5.221 0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.900 5.866 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.501 4.451 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.245 3.085 0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.693 2.230 0.284 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.883 2.171 -1.038 1.00 0.00 H new ATOM 335 N CYS A 24 8.773 1.993 -4.330 1.00 0.00 N ATOM 336 CA CYS A 24 8.543 0.703 -4.975 1.00 0.00 C ATOM 337 C CYS A 24 8.153 0.878 -6.437 1.00 0.00 C ATOM 338 O CYS A 24 7.786 1.972 -6.868 1.00 0.00 O ATOM 339 CB CYS A 24 7.447 -0.071 -4.241 1.00 0.00 C ATOM 340 SG CYS A 24 5.802 0.712 -4.326 1.00 0.00 S ATOM 0 H CYS A 24 7.928 2.541 -4.169 1.00 0.00 H new ATOM 0 HA CYS A 24 9.475 0.140 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.382 -1.075 -4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.732 -0.181 -3.195 1.00 0.00 H new ATOM 345 N ASN A 25 8.225 -0.213 -7.191 1.00 0.00 N ATOM 346 CA ASN A 25 7.871 -0.195 -8.604 1.00 0.00 C ATOM 347 C ASN A 25 6.851 -1.288 -8.928 1.00 0.00 C ATOM 348 O ASN A 25 6.477 -1.473 -10.086 1.00 0.00 O ATOM 349 CB ASN A 25 9.122 -0.374 -9.466 1.00 0.00 C ATOM 350 CG ASN A 25 9.729 0.951 -9.882 1.00 0.00 C ATOM 351 OD1 ASN A 25 9.016 1.915 -10.154 1.00 0.00 O ATOM 352 ND2 ASN A 25 11.056 1.004 -9.931 1.00 0.00 N ATOM 0 H ASN A 25 8.527 -1.124 -6.845 1.00 0.00 H new ATOM 0 HA ASN A 25 7.420 0.772 -8.827 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.862 -0.952 -8.913 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.868 -0.950 -10.356 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.522 1.870 -10.203 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.608 0.179 -9.697 1.00 0.00 H new ATOM 359 N SER A 26 6.403 -2.009 -7.896 1.00 0.00 N ATOM 360 CA SER A 26 5.429 -3.080 -8.065 1.00 0.00 C ATOM 361 C SER A 26 5.307 -3.899 -6.782 1.00 0.00 C ATOM 362 O SER A 26 6.068 -3.704 -5.831 1.00 0.00 O ATOM 363 CB SER A 26 5.823 -3.992 -9.231 1.00 0.00 C ATOM 364 OG SER A 26 5.134 -5.229 -9.173 1.00 0.00 O ATOM 0 H SER A 26 6.704 -1.866 -6.932 1.00 0.00 H new ATOM 0 HA SER A 26 4.463 -2.627 -8.288 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.602 -3.494 -10.175 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.898 -4.171 -9.208 1.00 0.00 H new ATOM 0 HG SER A 26 5.404 -5.790 -9.930 1.00 0.00 H new ATOM 370 N ASP A 27 4.348 -4.818 -6.763 1.00 0.00 N ATOM 371 CA ASP A 27 4.128 -5.669 -5.600 1.00 0.00 C ATOM 372 C ASP A 27 5.416 -6.371 -5.190 1.00 0.00 C ATOM 373 O ASP A 27 5.731 -6.474 -4.004 1.00 0.00 O ATOM 374 CB ASP A 27 3.043 -6.700 -5.897 1.00 0.00 C ATOM 375 CG ASP A 27 2.233 -7.057 -4.666 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.723 -6.818 -3.543 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.109 -7.576 -4.828 1.00 0.00 O ATOM 0 H ASP A 27 3.711 -4.993 -7.540 1.00 0.00 H new ATOM 0 HA ASP A 27 3.802 -5.037 -4.774 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.377 -6.311 -6.667 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.503 -7.602 -6.300 1.00 0.00 H new ATOM 382 N SER A 28 6.163 -6.845 -6.180 1.00 0.00 N ATOM 383 CA SER A 28 7.424 -7.526 -5.925 1.00 0.00 C ATOM 384 C SER A 28 8.467 -6.544 -5.401 1.00 0.00 C ATOM 385 O SER A 28 9.444 -6.940 -4.764 1.00 0.00 O ATOM 386 CB SER A 28 7.931 -8.203 -7.199 1.00 0.00 C ATOM 387 OG SER A 28 8.504 -9.467 -6.914 1.00 0.00 O ATOM 0 H SER A 28 5.916 -6.770 -7.167 1.00 0.00 H new ATOM 0 HA SER A 28 7.254 -8.290 -5.166 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.107 -8.324 -7.902 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.671 -7.566 -7.683 1.00 0.00 H new ATOM 0 HG SER A 28 8.818 -9.879 -7.746 1.00 0.00 H new ATOM 393 N GLY A 29 8.251 -5.257 -5.671 1.00 0.00 N ATOM 394 CA GLY A 29 9.177 -4.239 -5.219 1.00 0.00 C ATOM 395 C GLY A 29 9.040 -3.952 -3.741 1.00 0.00 C ATOM 396 O GLY A 29 10.031 -3.719 -3.048 1.00 0.00 O ATOM 0 H GLY A 29 7.450 -4.905 -6.195 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.197 -4.559 -5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.007 -3.321 -5.782 1.00 0.00 H new ATOM 400 N CYS A 30 7.807 -3.969 -3.261 1.00 0.00 N ATOM 401 CA CYS A 30 7.529 -3.708 -1.853 1.00 0.00 C ATOM 402 C CYS A 30 7.981 -4.866 -0.981 1.00 0.00 C ATOM 403 O CYS A 30 7.974 -6.021 -1.408 1.00 0.00 O ATOM 404 CB CYS A 30 6.045 -3.436 -1.642 1.00 0.00 C ATOM 405 SG CYS A 30 5.518 -1.758 -2.115 1.00 0.00 S ATOM 0 H CYS A 30 6.979 -4.161 -3.825 1.00 0.00 H new ATOM 0 HA CYS A 30 8.093 -2.822 -1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.469 -4.161 -2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.803 -3.598 -0.592 1.00 0.00 H new ATOM 410 N PRO A 31 8.405 -4.565 0.257 1.00 0.00 N ATOM 411 CA PRO A 31 8.885 -5.577 1.182 1.00 0.00 C ATOM 412 C PRO A 31 7.768 -6.272 1.955 1.00 0.00 C ATOM 413 O PRO A 31 6.585 -5.998 1.749 1.00 0.00 O ATOM 414 CB PRO A 31 9.769 -4.775 2.131 1.00 0.00 C ATOM 415 CG PRO A 31 9.142 -3.422 2.175 1.00 0.00 C ATOM 416 CD PRO A 31 8.474 -3.210 0.838 1.00 0.00 C ATOM 0 HA PRO A 31 9.395 -6.388 0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.802 -5.229 3.121 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.796 -4.725 1.769 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.415 -3.358 2.985 1.00 0.00 H new ATOM 0 HG3 PRO A 31 9.893 -2.653 2.359 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.482 -2.773 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.050 -2.533 0.207 1.00 0.00 H new ATOM 424 N ASN A 32 8.166 -7.172 2.853 1.00 0.00 N ATOM 425 CA ASN A 32 7.225 -7.924 3.684 1.00 0.00 C ATOM 426 C ASN A 32 6.020 -8.414 2.877 1.00 0.00 C ATOM 427 O ASN A 32 6.072 -9.476 2.255 1.00 0.00 O ATOM 428 CB ASN A 32 6.767 -7.070 4.871 1.00 0.00 C ATOM 429 CG ASN A 32 7.855 -6.897 5.912 1.00 0.00 C ATOM 430 OD1 ASN A 32 7.849 -7.560 6.949 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.796 -6.000 5.641 1.00 0.00 N ATOM 0 H ASN A 32 9.145 -7.400 3.025 1.00 0.00 H new ATOM 0 HA ASN A 32 7.745 -8.805 4.060 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.454 -6.090 4.511 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.896 -7.533 5.334 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.553 -5.838 6.305 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.762 -5.473 4.769 1.00 0.00 H new ATOM 438 N VAL A 33 4.937 -7.641 2.891 1.00 0.00 N ATOM 439 CA VAL A 33 3.731 -7.997 2.169 1.00 0.00 C ATOM 440 C VAL A 33 3.038 -6.756 1.613 1.00 0.00 C ATOM 441 O VAL A 33 1.975 -6.848 1.001 1.00 0.00 O ATOM 442 CB VAL A 33 2.748 -8.754 3.070 1.00 0.00 C ATOM 443 CG1 VAL A 33 3.167 -10.207 3.220 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.627 -8.079 4.430 1.00 0.00 C ATOM 0 H VAL A 33 4.876 -6.759 3.400 1.00 0.00 H new ATOM 0 HA VAL A 33 4.032 -8.643 1.344 1.00 0.00 H new ATOM 0 HB VAL A 33 1.767 -8.731 2.596 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.456 -10.726 3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.185 -10.684 2.240 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.161 -10.255 3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.924 -8.635 5.051 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.603 -8.060 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.267 -7.059 4.299 1.00 0.00 H new ATOM 454 N GLN A 34 3.651 -5.595 1.831 1.00 0.00 N ATOM 455 CA GLN A 34 3.103 -4.339 1.358 1.00 0.00 C ATOM 456 C GLN A 34 3.007 -4.325 -0.161 1.00 0.00 C ATOM 457 O GLN A 34 3.894 -4.823 -0.852 1.00 0.00 O ATOM 458 CB GLN A 34 3.974 -3.192 1.850 1.00 0.00 C ATOM 459 CG GLN A 34 3.561 -2.694 3.221 1.00 0.00 C ATOM 460 CD GLN A 34 3.818 -1.214 3.406 1.00 0.00 C ATOM 461 OE1 GLN A 34 2.943 -0.469 3.846 1.00 0.00 O ATOM 462 NE2 GLN A 34 5.024 -0.781 3.067 1.00 0.00 N ATOM 0 H GLN A 34 4.533 -5.505 2.336 1.00 0.00 H new ATOM 0 HA GLN A 34 2.094 -4.221 1.754 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.013 -3.518 1.884 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.921 -2.369 1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.501 -2.896 3.372 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.104 -3.251 3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.718 -1.436 2.706 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.258 0.207 3.167 1.00 0.00 H new ATOM 471 N LYS A 35 1.921 -3.763 -0.676 1.00 0.00 N ATOM 472 CA LYS A 35 1.705 -3.690 -2.105 1.00 0.00 C ATOM 473 C LYS A 35 2.264 -2.388 -2.659 1.00 0.00 C ATOM 474 O LYS A 35 2.619 -1.487 -1.905 1.00 0.00 O ATOM 475 CB LYS A 35 0.211 -3.791 -2.401 1.00 0.00 C ATOM 476 CG LYS A 35 -0.225 -5.174 -2.851 1.00 0.00 C ATOM 477 CD LYS A 35 -0.067 -6.191 -1.733 1.00 0.00 C ATOM 478 CE LYS A 35 -0.614 -7.550 -2.134 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.625 -8.502 -0.989 1.00 0.00 N ATOM 0 H LYS A 35 1.175 -3.350 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 35 2.223 -4.519 -2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.348 -3.516 -1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.048 -3.068 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.266 -5.143 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.367 -5.482 -3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.987 -6.285 -1.472 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.586 -5.837 -0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.627 -7.435 -2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.009 -7.961 -2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.519 -9.474 -1.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.162 -8.281 -0.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.526 -8.417 -0.476 1.00 0.00 H new ATOM 493 N CYS A 36 2.335 -2.290 -3.978 1.00 0.00 N ATOM 494 CA CYS A 36 2.848 -1.088 -4.622 1.00 0.00 C ATOM 495 C CYS A 36 1.745 -0.397 -5.415 1.00 0.00 C ATOM 496 O CYS A 36 1.405 -0.817 -6.522 1.00 0.00 O ATOM 497 CB CYS A 36 4.023 -1.433 -5.539 1.00 0.00 C ATOM 498 SG CYS A 36 5.012 0.007 -6.059 1.00 0.00 S ATOM 0 H CYS A 36 2.045 -3.025 -4.623 1.00 0.00 H new ATOM 0 HA CYS A 36 3.200 -0.406 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.674 -2.141 -5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.641 -1.937 -6.427 1.00 0.00 H new ATOM 503 N CYS A 37 1.181 0.660 -4.838 1.00 0.00 N ATOM 504 CA CYS A 37 0.106 1.402 -5.488 1.00 0.00 C ATOM 505 C CYS A 37 0.441 2.885 -5.587 1.00 0.00 C ATOM 506 O CYS A 37 1.542 3.311 -5.237 1.00 0.00 O ATOM 507 CB CYS A 37 -1.202 1.214 -4.719 1.00 0.00 C ATOM 508 SG CYS A 37 -2.662 0.974 -5.780 1.00 0.00 S ATOM 0 H CYS A 37 1.450 1.021 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.010 1.011 -6.499 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.101 0.353 -4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.366 2.085 -4.085 1.00 0.00 H new ATOM 593 N MET A 44 4.786 5.598 -7.032 1.00 0.00 N ATOM 594 CA MET A 44 4.668 4.191 -6.661 1.00 0.00 C ATOM 595 C MET A 44 5.201 3.950 -5.252 1.00 0.00 C ATOM 596 O MET A 44 6.389 3.693 -5.061 1.00 0.00 O ATOM 597 CB MET A 44 5.423 3.313 -7.660 1.00 0.00 C ATOM 598 CG MET A 44 4.673 3.093 -8.962 1.00 0.00 C ATOM 599 SD MET A 44 3.103 2.238 -8.722 1.00 0.00 S ATOM 600 CE MET A 44 3.465 0.650 -9.464 1.00 0.00 C ATOM 0 HA MET A 44 3.611 3.926 -6.680 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.387 3.772 -7.879 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.627 2.346 -7.200 1.00 0.00 H new ATOM 0 HG2 MET A 44 4.489 4.056 -9.438 1.00 0.00 H new ATOM 0 HG3 MET A 44 5.297 2.515 -9.643 1.00 0.00 H new ATOM 0 HE1 MET A 44 2.588 0.007 -9.393 1.00 0.00 H new ATOM 0 HE2 MET A 44 3.729 0.790 -10.512 1.00 0.00 H new ATOM 0 HE3 MET A 44 4.299 0.185 -8.939 1.00 0.00 H new ATOM 610 N THR A 45 4.310 4.033 -4.268 1.00 0.00 N ATOM 611 CA THR A 45 4.687 3.822 -2.875 1.00 0.00 C ATOM 612 C THR A 45 4.100 2.515 -2.349 1.00 0.00 C ATOM 613 O THR A 45 3.245 1.905 -2.994 1.00 0.00 O ATOM 614 CB THR A 45 4.212 4.993 -2.013 1.00 0.00 C ATOM 615 OG1 THR A 45 2.816 5.184 -2.152 1.00 0.00 O ATOM 616 CG2 THR A 45 4.890 6.302 -2.357 1.00 0.00 C ATOM 0 H THR A 45 3.322 4.245 -4.410 1.00 0.00 H new ATOM 0 HA THR A 45 5.774 3.761 -2.821 1.00 0.00 H new ATOM 0 HB THR A 45 4.474 4.724 -0.990 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.531 5.936 -1.592 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.508 7.091 -1.709 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.966 6.203 -2.213 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.685 6.556 -3.397 1.00 0.00 H new ATOM 624 N CYS A 46 4.565 2.087 -1.180 1.00 0.00 N ATOM 625 CA CYS A 46 4.083 0.853 -0.578 1.00 0.00 C ATOM 626 C CYS A 46 2.892 1.115 0.333 1.00 0.00 C ATOM 627 O CYS A 46 2.807 2.155 0.987 1.00 0.00 O ATOM 628 CB CYS A 46 5.196 0.162 0.210 1.00 0.00 C ATOM 629 SG CYS A 46 6.516 -0.545 -0.828 1.00 0.00 S ATOM 0 H CYS A 46 5.273 2.576 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 46 3.763 0.196 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.637 0.881 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.759 -0.633 0.814 1.00 0.00 H new ATOM 634 N THR A 47 1.975 0.159 0.365 1.00 0.00 N ATOM 635 CA THR A 47 0.777 0.264 1.188 1.00 0.00 C ATOM 636 C THR A 47 0.438 -1.081 1.824 1.00 0.00 C ATOM 637 O THR A 47 1.181 -2.052 1.679 1.00 0.00 O ATOM 638 CB THR A 47 -0.401 0.757 0.348 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.531 1.009 1.164 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.821 -0.220 -0.730 1.00 0.00 C ATOM 0 H THR A 47 2.038 -0.705 -0.174 1.00 0.00 H new ATOM 0 HA THR A 47 0.972 0.983 1.983 1.00 0.00 H new ATOM 0 HB THR A 47 -0.049 1.671 -0.131 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.148 1.608 0.693 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.661 0.193 -1.288 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.014 -0.395 -1.408 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.119 -1.163 -0.271 1.00 0.00 H new ATOM 648 N THR A 48 -0.691 -1.131 2.524 1.00 0.00 N ATOM 649 CA THR A 48 -1.131 -2.358 3.175 1.00 0.00 C ATOM 650 C THR A 48 -1.864 -3.263 2.187 1.00 0.00 C ATOM 651 O THR A 48 -2.668 -2.791 1.383 1.00 0.00 O ATOM 652 CB THR A 48 -2.041 -2.030 4.356 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.444 -1.057 5.194 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.372 -3.234 5.210 1.00 0.00 C ATOM 0 H THR A 48 -1.317 -0.336 2.654 1.00 0.00 H new ATOM 0 HA THR A 48 -0.250 -2.887 3.539 1.00 0.00 H new ATOM 0 HB THR A 48 -2.964 -1.656 3.914 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.043 -0.859 5.944 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.022 -2.930 6.031 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.881 -3.982 4.602 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.452 -3.658 5.613 1.00 0.00 H new ATOM 662 N PRO A 49 -1.598 -4.581 2.231 1.00 0.00 N ATOM 663 CA PRO A 49 -2.241 -5.543 1.330 1.00 0.00 C ATOM 664 C PRO A 49 -3.712 -5.759 1.668 1.00 0.00 C ATOM 665 O PRO A 49 -4.075 -5.900 2.835 1.00 0.00 O ATOM 666 CB PRO A 49 -1.445 -6.830 1.559 1.00 0.00 C ATOM 667 CG PRO A 49 -0.916 -6.703 2.945 1.00 0.00 C ATOM 668 CD PRO A 49 -0.654 -5.237 3.156 1.00 0.00 C ATOM 0 HA PRO A 49 -2.234 -5.200 0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.078 -7.711 1.456 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.637 -6.931 0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.635 -7.080 3.673 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.002 -7.284 3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.835 -4.942 4.190 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.379 -4.977 2.926 1.00 0.00 H new ATOM 676 N VAL A 50 -4.552 -5.785 0.640 1.00 0.00 N ATOM 677 CA VAL A 50 -5.984 -5.986 0.829 1.00 0.00 C ATOM 678 C VAL A 50 -6.398 -7.407 0.454 1.00 0.00 C ATOM 679 O VAL A 50 -6.502 -7.738 -0.727 1.00 0.00 O ATOM 680 CB VAL A 50 -6.804 -4.992 -0.002 1.00 0.00 C ATOM 681 CG1 VAL A 50 -8.270 -5.040 0.402 1.00 0.00 C ATOM 682 CG2 VAL A 50 -6.247 -3.581 0.130 1.00 0.00 C ATOM 0 H VAL A 50 -4.267 -5.670 -0.332 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.187 -5.819 1.887 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.730 -5.281 -1.050 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -8.836 -4.328 -0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.660 -6.044 0.237 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -8.365 -4.782 1.457 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.847 -2.896 -0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -6.280 -3.273 1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -5.215 -3.563 -0.221 1.00 0.00 H new