USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 305 hydrogens (34 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 NoAdj-H: A 21 NLE H : A 21 NLE N : A 20 SER C :(H bumps) USER MOD Set 1.1: A 13 THR OG1 : rot -108:sc= 0.794 USER MOD Set 1.2: A 16 GLN : amide:sc= -1.17 K(o=-0.37,f=-3.3!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 0 PFX N :NH3+ 134:sc= -0.591 (180deg=-2.47!) USER MOD Single : A 2 SER OG : rot 60:sc= 0.398 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -9.01! C(o=-9!,f=-14!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 176:sc= -0.037 (180deg=-0.0768) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 45:sc= 0.15 USER MOD Single : A 30 LYS NZ :NH3+ 134:sc= -2.42! (180deg=-6.5!) USER MOD Single : A 31 THR OG1 : rot 161:sc= -0.43 USER MOD Single : A 34 THR OG1 : rot -149:sc= 0.0219 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 2.508 18.469 2.306 1.00 0.00 C HETATM 2 N PFX A 0 2.382 19.944 2.137 1.00 0.00 N HETATM 3 CB PFX A 0 2.801 18.149 3.773 1.00 0.00 C HETATM 4 CG PFX A 0 1.520 18.215 4.568 1.00 0.00 C HETATM 5 CD1 PFX A 0 1.042 17.074 5.216 1.00 0.00 C HETATM 6 CD2 PFX A 0 0.813 19.418 4.661 1.00 0.00 C HETATM 7 CE1 PFX A 0 -0.144 17.133 5.957 1.00 0.00 C HETATM 8 CE2 PFX A 0 -0.373 19.478 5.403 1.00 0.00 C HETATM 9 CZ PFX A 0 -0.859 18.335 6.055 1.00 0.00 C HETATM 10 PZ PFX A 0 -2.358 18.408 6.995 1.00 0.00 P HETATM 11 O1P PFX A 0 -3.447 18.977 6.084 1.00 0.00 O HETATM 12 O2P PFX A 0 -2.108 19.321 8.197 1.00 0.00 O HETATM 13 O3P PFX A 0 -2.694 16.985 7.441 1.00 0.00 O HETATM 14 CO PFX A 0 1.211 17.795 1.873 1.00 0.00 C HETATM 15 OC PFX A 0 0.315 18.441 1.330 1.00 0.00 O HETATM 16 NH PFX A 0 1.136 16.484 2.077 1.00 0.00 N HETATM 17 C1 PFX A 0 1.015 15.553 0.961 1.00 0.00 C HETATM 18 C2 PFX A 0 0.153 14.355 1.361 1.00 0.00 C HETATM 19 O3 PFX A 0 -1.247 14.768 1.425 1.00 0.00 O HETATM 20 C4 PFX A 0 -2.133 13.693 0.987 1.00 0.00 C HETATM 21 C5 PFX A 0 -2.040 12.525 1.970 1.00 0.00 C HETATM 22 O6 PFX A 0 -2.618 11.329 1.358 1.00 0.00 O HETATM 23 C7 PFX A 0 -3.403 10.565 2.325 1.00 0.00 C HETATM 24 C PFX A 0 -3.917 9.288 1.668 1.00 0.00 C HETATM 25 O PFX A 0 -3.471 8.187 1.991 1.00 0.00 O HETATM 0 HNH PFX A 0 1.164 16.123 3.030 1.00 0.00 H new HETATM 0 HE2 PFX A 0 -0.921 20.417 5.474 1.00 0.00 H new HETATM 0 HE1 PFX A 0 -0.514 16.240 6.461 1.00 0.00 H new HETATM 0 HD2 PFX A 0 1.185 20.309 4.156 1.00 0.00 H new HETATM 0 HD1 PFX A 0 1.593 16.136 5.145 1.00 0.00 H new HETATM 0 HA PFX A 0 3.326 18.097 1.689 1.00 0.00 H new HETATM 0 H3N PFX A 0 2.916 20.240 1.320 1.00 0.00 H new HETATM 0 H2N PFX A 0 1.400 20.189 2.008 1.00 0.00 H new HETATM 0 H2B PFX A 0 3.244 17.157 3.858 1.00 0.00 H new HETATM 0 H27 PFX A 0 -2.791 10.319 3.193 1.00 0.00 H new HETATM 0 H25 PFX A 0 -0.999 12.343 2.238 1.00 0.00 H new HETATM 0 H24 PFX A 0 -3.160 14.054 0.930 1.00 0.00 H new HETATM 0 H22 PFX A 0 0.273 13.548 0.638 1.00 0.00 H new HETATM 0 H21 PFX A 0 0.572 16.059 0.103 1.00 0.00 H new HETATM 0 H1N PFX A 0 2.743 20.414 2.967 1.00 0.00 H new HETATM 0 H1B PFX A 0 3.527 18.857 4.173 1.00 0.00 H new HETATM 0 H17 PFX A 0 -4.240 11.164 2.684 1.00 0.00 H new HETATM 0 H15 PFX A 0 -2.569 12.768 2.892 1.00 0.00 H new HETATM 0 H14 PFX A 0 -1.855 13.363 -0.014 1.00 0.00 H new HETATM 0 H12 PFX A 0 0.474 13.968 2.328 1.00 0.00 H new HETATM 0 H11 PFX A 0 2.004 15.212 0.654 1.00 0.00 H new ATOM 47 N ARG A 1 -5.156 9.465 1.224 1.00 0.00 N ATOM 48 CA ARG A 1 -6.073 8.338 1.092 1.00 0.00 C ATOM 49 C ARG A 1 -5.491 7.295 0.149 1.00 0.00 C ATOM 50 O ARG A 1 -5.903 7.193 -1.007 1.00 0.00 O ATOM 51 CB ARG A 1 -7.417 8.817 0.543 1.00 0.00 C ATOM 52 CG ARG A 1 -8.507 7.802 0.893 1.00 0.00 C ATOM 53 CD ARG A 1 -9.288 7.438 -0.370 1.00 0.00 C ATOM 54 NE ARG A 1 -9.745 8.650 -1.042 1.00 0.00 N ATOM 55 CZ ARG A 1 -9.745 8.745 -2.369 1.00 0.00 C ATOM 56 NH1 ARG A 1 -9.346 7.739 -3.098 1.00 0.00 N ATOM 57 NH2 ARG A 1 -10.149 9.846 -2.940 1.00 0.00 N ATOM 0 H ARG A 1 -5.546 10.367 0.952 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.219 7.894 2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.666 9.792 0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.356 8.941 -0.538 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.060 6.908 1.328 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.180 8.219 1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.658 6.856 -1.042 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.142 6.812 -0.111 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.071 9.439 -0.484 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.033 6.877 -2.651 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.347 7.814 -4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.464 10.631 -2.369 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.150 9.922 -3.957 1.00 0.00 H new ATOM 71 N SER A 2 -4.532 6.523 0.643 1.00 0.00 N ATOM 72 CA SER A 2 -3.906 5.497 -0.179 1.00 0.00 C ATOM 73 C SER A 2 -3.993 4.134 0.499 1.00 0.00 C ATOM 74 O SER A 2 -3.150 3.265 0.275 1.00 0.00 O ATOM 75 CB SER A 2 -2.442 5.850 -0.436 1.00 0.00 C ATOM 76 OG SER A 2 -1.610 4.943 0.275 1.00 0.00 O ATOM 0 H SER A 2 -4.174 6.586 1.596 1.00 0.00 H new ATOM 0 HA SER A 2 -4.438 5.450 -1.129 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.226 5.800 -1.503 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.241 6.873 -0.117 1.00 0.00 H new ATOM 0 HG SER A 2 -1.781 4.030 -0.036 1.00 0.00 H new ATOM 82 N CYS A 3 -5.021 3.949 1.319 1.00 0.00 N ATOM 83 CA CYS A 3 -5.213 2.681 2.012 1.00 0.00 C ATOM 84 C CYS A 3 -6.190 1.808 1.231 1.00 0.00 C ATOM 85 O CYS A 3 -7.324 1.592 1.658 1.00 0.00 O ATOM 86 CB CYS A 3 -5.755 2.928 3.423 1.00 0.00 C ATOM 87 SG CYS A 3 -4.375 3.047 4.590 1.00 0.00 S ATOM 0 H CYS A 3 -5.729 4.655 1.519 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.253 2.170 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.342 3.846 3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.422 2.117 3.715 1.00 0.00 H new ATOM 92 N ILE A 4 -5.744 1.320 0.076 1.00 0.00 N ATOM 93 CA ILE A 4 -6.592 0.482 -0.766 1.00 0.00 C ATOM 94 C ILE A 4 -5.788 -0.655 -1.389 1.00 0.00 C ATOM 95 O ILE A 4 -4.766 -0.429 -2.035 1.00 0.00 O ATOM 96 CB ILE A 4 -7.216 1.329 -1.874 1.00 0.00 C ATOM 97 CG1 ILE A 4 -6.413 2.624 -2.040 1.00 0.00 C ATOM 98 CG2 ILE A 4 -8.658 1.673 -1.501 1.00 0.00 C ATOM 99 CD1 ILE A 4 -6.933 3.392 -3.256 1.00 0.00 C ATOM 0 H ILE A 4 -4.809 1.489 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.376 0.053 -0.142 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.204 0.769 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.502 3.237 -1.143 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.355 2.395 -2.166 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.104 2.277 -2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.232 0.754 -1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.668 2.233 -0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.363 4.313 -3.375 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.821 2.778 -4.149 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.986 3.633 -3.111 1.00 0.00 H new ATOM 111 N ASP A 5 -6.262 -1.881 -1.187 1.00 0.00 N ATOM 112 CA ASP A 5 -5.589 -3.056 -1.726 1.00 0.00 C ATOM 113 C ASP A 5 -6.379 -3.662 -2.882 1.00 0.00 C ATOM 114 O ASP A 5 -7.562 -3.373 -3.064 1.00 0.00 O ATOM 115 CB ASP A 5 -5.413 -4.101 -0.623 1.00 0.00 C ATOM 116 CG ASP A 5 -6.762 -4.424 0.011 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.617 -4.933 -0.694 1.00 0.00 O ATOM 118 OD2 ASP A 5 -6.919 -4.159 1.191 1.00 0.00 O ATOM 0 H ASP A 5 -7.108 -2.085 -0.655 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.614 -2.747 -2.102 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.970 -5.007 -1.037 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.725 -3.728 0.136 1.00 0.00 H new ATOM 123 N THR A 6 -5.706 -4.509 -3.652 1.00 0.00 N ATOM 124 CA THR A 6 -6.325 -5.173 -4.791 1.00 0.00 C ATOM 125 C THR A 6 -5.793 -6.596 -4.896 1.00 0.00 C ATOM 126 O THR A 6 -5.705 -7.166 -5.985 1.00 0.00 O ATOM 127 CB THR A 6 -6.006 -4.407 -6.075 1.00 0.00 C ATOM 128 OG1 THR A 6 -4.597 -4.348 -6.251 1.00 0.00 O ATOM 129 CG2 THR A 6 -6.568 -2.990 -5.973 1.00 0.00 C ATOM 0 H THR A 6 -4.726 -4.753 -3.506 1.00 0.00 H new ATOM 0 HA THR A 6 -7.406 -5.198 -4.652 1.00 0.00 H new ATOM 0 HB THR A 6 -6.457 -4.916 -6.927 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.390 -3.859 -7.075 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.342 -2.442 -6.888 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.648 -3.036 -5.836 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.116 -2.479 -5.123 1.00 0.00 H new ATOM 137 N ILE A 7 -5.411 -7.148 -3.750 1.00 0.00 N ATOM 138 CA ILE A 7 -4.851 -8.496 -3.700 1.00 0.00 C ATOM 139 C ILE A 7 -5.525 -9.325 -2.602 1.00 0.00 C ATOM 140 O ILE A 7 -5.608 -8.877 -1.458 1.00 0.00 O ATOM 141 CB ILE A 7 -3.355 -8.368 -3.403 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.567 -9.506 -4.062 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.127 -8.393 -1.885 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.176 -9.627 -3.432 1.00 0.00 C ATOM 0 H ILE A 7 -5.478 -6.685 -2.844 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.018 -9.001 -4.651 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.001 -7.422 -3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.108 -10.445 -3.948 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.474 -9.320 -5.132 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.061 -8.302 -1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.660 -7.562 -1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.498 -9.333 -1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.629 -10.439 -3.911 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.632 -8.693 -3.570 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.276 -9.835 -2.367 1.00 0.00 H new ATOM 156 N PRO A 8 -5.993 -10.515 -2.903 1.00 0.00 N ATOM 157 CA PRO A 8 -6.641 -11.375 -1.880 1.00 0.00 C ATOM 158 C PRO A 8 -5.783 -11.481 -0.622 1.00 0.00 C ATOM 159 O PRO A 8 -5.000 -12.416 -0.473 1.00 0.00 O ATOM 160 CB PRO A 8 -6.806 -12.746 -2.545 1.00 0.00 C ATOM 161 CG PRO A 8 -6.292 -12.630 -3.948 1.00 0.00 C ATOM 162 CD PRO A 8 -5.964 -11.161 -4.225 1.00 0.00 C ATOM 0 HA PRO A 8 -7.597 -10.962 -1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.253 -13.508 -1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.853 -13.049 -2.544 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.403 -13.248 -4.078 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.038 -12.992 -4.656 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.987 -11.056 -4.696 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.693 -10.713 -4.900 1.00 0.00 H new ATOM 170 N LYS A 9 -5.942 -10.499 0.264 1.00 0.00 N ATOM 171 CA LYS A 9 -5.186 -10.441 1.517 1.00 0.00 C ATOM 172 C LYS A 9 -4.448 -11.751 1.796 1.00 0.00 C ATOM 173 O LYS A 9 -3.252 -11.749 2.090 1.00 0.00 O ATOM 174 CB LYS A 9 -6.128 -10.134 2.691 1.00 0.00 C ATOM 175 CG LYS A 9 -7.543 -9.841 2.179 1.00 0.00 C ATOM 176 CD LYS A 9 -8.196 -11.133 1.677 1.00 0.00 C ATOM 177 CE LYS A 9 -9.016 -11.763 2.806 1.00 0.00 C ATOM 178 NZ LYS A 9 -9.654 -13.019 2.316 1.00 0.00 N ATOM 0 H LYS A 9 -6.594 -9.725 0.136 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.448 -9.646 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.151 -10.980 3.378 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.753 -9.278 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.145 -9.406 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.503 -9.107 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.838 -10.920 0.822 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.431 -11.831 1.336 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.374 -11.978 3.660 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.779 -11.065 3.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.211 -13.447 3.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.279 -12.801 1.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.917 -13.686 2.009 1.00 0.00 H new ATOM 192 N SER A 10 -5.170 -12.862 1.713 1.00 0.00 N ATOM 193 CA SER A 10 -4.583 -14.174 1.968 1.00 0.00 C ATOM 194 C SER A 10 -3.285 -14.368 1.187 1.00 0.00 C ATOM 195 O SER A 10 -2.655 -15.423 1.277 1.00 0.00 O ATOM 196 CB SER A 10 -5.574 -15.267 1.574 1.00 0.00 C ATOM 197 OG SER A 10 -6.547 -15.410 2.601 1.00 0.00 O ATOM 0 H SER A 10 -6.161 -12.882 1.472 1.00 0.00 H new ATOM 0 HA SER A 10 -4.356 -14.237 3.032 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.058 -15.013 0.631 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.050 -16.210 1.419 1.00 0.00 H new ATOM 0 HG SER A 10 -7.186 -16.110 2.351 1.00 0.00 H new ATOM 203 N ARG A 11 -2.887 -13.360 0.418 1.00 0.00 N ATOM 204 CA ARG A 11 -1.664 -13.466 -0.367 1.00 0.00 C ATOM 205 C ARG A 11 -0.520 -12.703 0.296 1.00 0.00 C ATOM 206 O ARG A 11 0.649 -12.935 -0.010 1.00 0.00 O ATOM 207 CB ARG A 11 -1.896 -12.926 -1.784 1.00 0.00 C ATOM 208 CG ARG A 11 -1.841 -14.082 -2.791 1.00 0.00 C ATOM 209 CD ARG A 11 -1.653 -13.536 -4.209 1.00 0.00 C ATOM 210 NE ARG A 11 -0.882 -14.482 -5.010 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.035 -14.065 -5.945 1.00 0.00 C ATOM 212 NH1 ARG A 11 0.107 -12.789 -6.175 1.00 0.00 N ATOM 213 NH2 ARG A 11 0.653 -14.932 -6.636 1.00 0.00 N ATOM 0 H ARG A 11 -3.384 -12.475 0.322 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.389 -14.519 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.864 -12.427 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.139 -12.181 -2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.021 -14.754 -2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.760 -14.666 -2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.624 -13.362 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.140 -12.575 -4.172 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.996 -15.483 -4.849 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.432 -12.111 -5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.757 -12.469 -6.893 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.541 -15.930 -6.458 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.303 -14.612 -7.354 1.00 0.00 H new ATOM 227 N CYS A 12 -0.860 -11.798 1.208 1.00 0.00 N ATOM 228 CA CYS A 12 0.155 -11.016 1.905 1.00 0.00 C ATOM 229 C CYS A 12 0.764 -11.826 3.044 1.00 0.00 C ATOM 230 O CYS A 12 0.221 -11.875 4.147 1.00 0.00 O ATOM 231 CB CYS A 12 -0.466 -9.736 2.463 1.00 0.00 C ATOM 232 SG CYS A 12 -1.066 -8.705 1.100 1.00 0.00 S ATOM 0 H CYS A 12 -1.821 -11.589 1.480 1.00 0.00 H new ATOM 0 HA CYS A 12 0.941 -10.759 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.288 -9.982 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.272 -9.188 3.049 1.00 0.00 H new ATOM 237 N THR A 13 1.895 -12.463 2.763 1.00 0.00 N ATOM 238 CA THR A 13 2.579 -13.274 3.764 1.00 0.00 C ATOM 239 C THR A 13 3.706 -12.484 4.416 1.00 0.00 C ATOM 240 O THR A 13 4.196 -11.505 3.851 1.00 0.00 O ATOM 241 CB THR A 13 3.152 -14.531 3.104 1.00 0.00 C ATOM 242 OG1 THR A 13 4.477 -14.268 2.667 1.00 0.00 O ATOM 243 CG2 THR A 13 2.286 -14.924 1.905 1.00 0.00 C ATOM 0 H THR A 13 2.357 -12.434 1.854 1.00 0.00 H new ATOM 0 HA THR A 13 1.860 -13.557 4.532 1.00 0.00 H new ATOM 0 HB THR A 13 3.160 -15.349 3.824 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.494 -14.216 1.689 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.697 -15.819 1.437 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.269 -15.124 2.241 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.275 -14.109 1.181 1.00 0.00 H new ATOM 251 N ALA A 14 4.120 -12.915 5.603 1.00 0.00 N ATOM 252 CA ALA A 14 5.199 -12.236 6.311 1.00 0.00 C ATOM 253 C ALA A 14 6.445 -12.197 5.436 1.00 0.00 C ATOM 254 O ALA A 14 7.395 -11.466 5.716 1.00 0.00 O ATOM 255 CB ALA A 14 5.511 -12.966 7.618 1.00 0.00 C ATOM 0 H ALA A 14 3.730 -13.722 6.090 1.00 0.00 H new ATOM 0 HA ALA A 14 4.886 -11.217 6.539 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.318 -12.451 8.139 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.622 -12.979 8.249 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.816 -13.990 7.399 1.00 0.00 H new ATOM 261 N PHE A 15 6.430 -12.996 4.374 1.00 0.00 N ATOM 262 CA PHE A 15 7.559 -13.057 3.455 1.00 0.00 C ATOM 263 C PHE A 15 7.370 -12.067 2.311 1.00 0.00 C ATOM 264 O PHE A 15 8.314 -11.400 1.895 1.00 0.00 O ATOM 265 CB PHE A 15 7.698 -14.476 2.899 1.00 0.00 C ATOM 266 CG PHE A 15 8.325 -14.433 1.523 1.00 0.00 C ATOM 267 CD1 PHE A 15 7.555 -14.056 0.416 1.00 0.00 C ATOM 268 CD2 PHE A 15 9.672 -14.774 1.355 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.132 -14.020 -0.858 1.00 0.00 C ATOM 270 CE2 PHE A 15 10.249 -14.737 0.079 1.00 0.00 C ATOM 271 CZ PHE A 15 9.479 -14.359 -1.027 1.00 0.00 C ATOM 0 H PHE A 15 5.651 -13.608 4.130 1.00 0.00 H new ATOM 0 HA PHE A 15 8.467 -12.792 3.997 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.311 -15.079 3.568 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.719 -14.953 2.847 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.516 -13.793 0.546 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.266 -15.065 2.208 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.537 -13.730 -1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.288 -15.000 -0.051 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.924 -14.329 -2.010 1.00 0.00 H new ATOM 281 N GLN A 16 6.146 -11.971 1.806 1.00 0.00 N ATOM 282 CA GLN A 16 5.863 -11.051 0.716 1.00 0.00 C ATOM 283 C GLN A 16 5.974 -9.617 1.213 1.00 0.00 C ATOM 284 O GLN A 16 6.354 -8.711 0.472 1.00 0.00 O ATOM 285 CB GLN A 16 4.454 -11.305 0.174 1.00 0.00 C ATOM 286 CG GLN A 16 4.527 -11.768 -1.282 1.00 0.00 C ATOM 287 CD GLN A 16 4.835 -13.258 -1.346 1.00 0.00 C ATOM 288 OE1 GLN A 16 4.546 -13.994 -0.402 1.00 0.00 O ATOM 289 NE2 GLN A 16 5.398 -13.751 -2.414 1.00 0.00 N ATOM 0 H GLN A 16 5.344 -12.512 2.130 1.00 0.00 H new ATOM 0 HA GLN A 16 6.586 -11.210 -0.084 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.954 -12.061 0.780 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.859 -10.395 0.245 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.582 -11.563 -1.784 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.297 -11.207 -1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.636 -13.138 -3.194 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.600 -14.749 -2.469 1.00 0.00 H new ATOM 298 N CYS A 17 5.636 -9.431 2.482 1.00 0.00 N ATOM 299 CA CYS A 17 5.694 -8.114 3.106 1.00 0.00 C ATOM 300 C CYS A 17 7.140 -7.684 3.314 1.00 0.00 C ATOM 301 O CYS A 17 7.432 -6.875 4.195 1.00 0.00 O ATOM 302 CB CYS A 17 4.986 -8.152 4.466 1.00 0.00 C ATOM 303 SG CYS A 17 3.220 -7.815 4.259 1.00 0.00 S ATOM 0 H CYS A 17 5.318 -10.177 3.101 1.00 0.00 H new ATOM 0 HA CYS A 17 5.199 -7.400 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.126 -9.128 4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.429 -7.415 5.136 1.00 0.00 H new ATOM 308 N LYS A 18 8.048 -8.214 2.494 1.00 0.00 N ATOM 309 CA LYS A 18 9.460 -7.845 2.613 1.00 0.00 C ATOM 310 C LYS A 18 10.280 -8.234 1.373 1.00 0.00 C ATOM 311 O LYS A 18 11.384 -7.722 1.182 1.00 0.00 O ATOM 312 CB LYS A 18 10.068 -8.510 3.851 1.00 0.00 C ATOM 313 CG LYS A 18 10.861 -7.471 4.652 1.00 0.00 C ATOM 314 CD LYS A 18 11.626 -8.167 5.780 1.00 0.00 C ATOM 315 CE LYS A 18 12.325 -7.115 6.645 1.00 0.00 C ATOM 316 NZ LYS A 18 13.034 -7.785 7.772 1.00 0.00 N ATOM 0 H LYS A 18 7.839 -8.886 1.755 1.00 0.00 H new ATOM 0 HA LYS A 18 9.499 -6.760 2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.280 -8.939 4.471 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.721 -9.330 3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.557 -6.946 3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.185 -6.722 5.065 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.941 -8.757 6.389 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.360 -8.858 5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.034 -6.547 6.043 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.595 -6.405 7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.508 -7.069 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.347 -8.308 8.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.742 -8.446 7.393 1.00 0.00 H new ATOM 330 N HIS A 19 9.767 -9.149 0.549 1.00 0.00 N ATOM 331 CA HIS A 19 10.512 -9.583 -0.636 1.00 0.00 C ATOM 332 C HIS A 19 9.917 -9.045 -1.942 1.00 0.00 C ATOM 333 O HIS A 19 10.554 -9.134 -2.992 1.00 0.00 O ATOM 334 CB HIS A 19 10.539 -11.109 -0.690 1.00 0.00 C ATOM 335 CG HIS A 19 11.071 -11.641 0.610 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.548 -11.255 1.832 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.078 -12.529 0.896 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.233 -11.900 2.790 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.179 -12.691 2.275 1.00 0.00 N ATOM 0 H HIS A 19 8.859 -9.596 0.674 1.00 0.00 H new ATOM 0 HA HIS A 19 11.520 -9.179 -0.546 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.536 -11.496 -0.872 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.165 -11.444 -1.517 1.00 0.00 H new ATOM 0 HD1 HIS A 19 9.781 -10.599 1.978 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.697 -13.026 0.164 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.043 -11.793 3.848 1.00 0.00 H new ATOM 348 N SER A 20 8.705 -8.503 -1.890 1.00 0.00 N ATOM 349 CA SER A 20 8.070 -7.980 -3.104 1.00 0.00 C ATOM 350 C SER A 20 7.697 -6.509 -2.939 1.00 0.00 C ATOM 351 O SER A 20 6.522 -6.162 -2.846 1.00 0.00 O ATOM 352 CB SER A 20 6.820 -8.796 -3.427 1.00 0.00 C ATOM 353 OG SER A 20 7.199 -10.134 -3.725 1.00 0.00 O ATOM 0 H SER A 20 8.148 -8.413 -1.040 1.00 0.00 H new ATOM 0 HA SER A 20 8.783 -8.062 -3.924 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.132 -8.780 -2.582 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.294 -8.357 -4.275 1.00 0.00 H new ATOM 0 HG SER A 20 6.400 -10.662 -3.931 1.00 0.00 H new HETATM 359 N NLE A 21 8.707 -5.653 -2.885 1.00 0.00 N HETATM 360 CA NLE A 21 8.500 -4.213 -2.711 1.00 0.00 C HETATM 361 C NLE A 21 7.057 -3.782 -2.981 1.00 0.00 C HETATM 362 O NLE A 21 6.470 -3.044 -2.190 1.00 0.00 O HETATM 363 CB NLE A 21 9.434 -3.444 -3.646 1.00 0.00 C HETATM 364 CG NLE A 21 9.425 -1.960 -3.270 1.00 0.00 C HETATM 365 CD NLE A 21 10.816 -1.544 -2.793 1.00 0.00 C HETATM 366 CE NLE A 21 11.713 -1.275 -4.003 1.00 0.00 C HETATM 0 HN2 NLE A 21 9.631 -6.058 -2.732 1.00 0.00 H new HETATM 0 HG3 NLE A 21 9.129 -1.358 -4.129 1.00 0.00 H new HETATM 0 HG2 NLE A 21 8.691 -1.778 -2.485 1.00 0.00 H new HETATM 0 HE3 NLE A 21 11.792 -2.180 -4.606 1.00 0.00 H new HETATM 0 HE2 NLE A 21 11.282 -0.475 -4.605 1.00 0.00 H new HETATM 0 HE1 NLE A 21 12.705 -0.978 -3.662 1.00 0.00 H new HETATM 0 HD3 NLE A 21 10.747 -0.650 -2.173 1.00 0.00 H new HETATM 0 HD2 NLE A 21 11.249 -2.329 -2.174 1.00 0.00 H new HETATM 0 HB3 NLE A 21 10.446 -3.842 -3.574 1.00 0.00 H new HETATM 0 HB2 NLE A 21 9.115 -3.570 -4.681 1.00 0.00 H new HETATM 0 HA NLE A 21 8.720 -3.985 -1.668 1.00 0.00 H new ATOM 378 N LYS A 22 6.494 -4.215 -4.101 1.00 0.00 N ATOM 379 CA LYS A 22 5.129 -3.819 -4.441 1.00 0.00 C ATOM 380 C LYS A 22 4.094 -4.487 -3.533 1.00 0.00 C ATOM 381 O LYS A 22 2.970 -4.756 -3.959 1.00 0.00 O ATOM 382 CB LYS A 22 4.833 -4.098 -5.931 1.00 0.00 C ATOM 383 CG LYS A 22 4.532 -5.584 -6.191 1.00 0.00 C ATOM 384 CD LYS A 22 5.796 -6.301 -6.676 1.00 0.00 C ATOM 385 CE LYS A 22 5.763 -6.436 -8.201 1.00 0.00 C ATOM 386 NZ LYS A 22 6.018 -5.106 -8.824 1.00 0.00 N ATOM 0 H LYS A 22 6.947 -4.828 -4.779 1.00 0.00 H new ATOM 0 HA LYS A 22 5.049 -2.745 -4.273 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.983 -3.495 -6.251 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.687 -3.790 -6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.166 -6.054 -5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.743 -5.678 -6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.681 -5.744 -6.370 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.865 -7.287 -6.216 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.515 -7.153 -8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.795 -6.820 -8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.063 -5.210 -9.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.248 -4.453 -8.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.921 -4.726 -8.475 1.00 0.00 H new ATOM 400 N TYR A 23 4.461 -4.725 -2.274 1.00 0.00 N ATOM 401 CA TYR A 23 3.524 -5.331 -1.332 1.00 0.00 C ATOM 402 C TYR A 23 3.281 -4.396 -0.141 1.00 0.00 C ATOM 403 O TYR A 23 2.133 -4.137 0.223 1.00 0.00 O ATOM 404 CB TYR A 23 4.043 -6.694 -0.860 1.00 0.00 C ATOM 405 CG TYR A 23 3.532 -7.776 -1.796 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.988 -7.831 -3.119 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.601 -8.722 -1.344 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.519 -8.827 -3.986 1.00 0.00 C ATOM 409 CE2 TYR A 23 2.132 -9.716 -2.211 1.00 0.00 C ATOM 410 CZ TYR A 23 2.590 -9.768 -3.531 1.00 0.00 C ATOM 411 OH TYR A 23 2.127 -10.748 -4.385 1.00 0.00 O ATOM 0 H TYR A 23 5.381 -4.512 -1.889 1.00 0.00 H new ATOM 0 HA TYR A 23 2.573 -5.488 -1.841 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.133 -6.696 -0.844 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.709 -6.891 0.159 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.704 -7.103 -3.472 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.245 -8.684 -0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.875 -8.868 -5.005 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.415 -10.444 -1.860 1.00 0.00 H new ATOM 0 HH TYR A 23 1.488 -11.320 -3.911 1.00 0.00 H new ATOM 421 N ARG A 24 4.356 -3.878 0.461 1.00 0.00 N ATOM 422 CA ARG A 24 4.214 -2.965 1.598 1.00 0.00 C ATOM 423 C ARG A 24 3.495 -1.682 1.185 1.00 0.00 C ATOM 424 O ARG A 24 2.902 -1.001 2.021 1.00 0.00 O ATOM 425 CB ARG A 24 5.585 -2.569 2.155 1.00 0.00 C ATOM 426 CG ARG A 24 6.219 -3.739 2.907 1.00 0.00 C ATOM 427 CD ARG A 24 7.647 -3.926 2.403 1.00 0.00 C ATOM 428 NE ARG A 24 7.605 -4.141 0.968 1.00 0.00 N ATOM 429 CZ ARG A 24 7.446 -5.357 0.477 1.00 0.00 C ATOM 430 NH1 ARG A 24 7.541 -6.386 1.255 1.00 0.00 N ATOM 431 NH2 ARG A 24 7.222 -5.524 -0.783 1.00 0.00 N ATOM 0 H ARG A 24 5.319 -4.071 0.186 1.00 0.00 H new ATOM 0 HA ARG A 24 3.635 -3.493 2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.238 -2.257 1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.479 -1.715 2.824 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.219 -3.544 3.979 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.640 -4.649 2.749 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.249 -3.048 2.637 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.116 -4.776 2.900 1.00 0.00 H new ATOM 0 HE ARG A 24 7.699 -3.347 0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.739 -6.258 2.248 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.418 -7.325 0.876 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.167 -4.716 -1.403 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.100 -6.464 -1.159 1.00 0.00 H new ATOM 445 N LEU A 25 3.574 -1.332 -0.096 1.00 0.00 N ATOM 446 CA LEU A 25 2.943 -0.102 -0.565 1.00 0.00 C ATOM 447 C LEU A 25 2.353 -0.261 -1.961 1.00 0.00 C ATOM 448 O LEU A 25 2.617 0.553 -2.847 1.00 0.00 O ATOM 449 CB LEU A 25 3.973 1.028 -0.580 1.00 0.00 C ATOM 450 CG LEU A 25 5.088 0.696 -1.578 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.249 1.848 -2.571 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.406 0.494 -0.825 1.00 0.00 C ATOM 0 H LEU A 25 4.058 -1.870 -0.815 1.00 0.00 H new ATOM 0 HA LEU A 25 2.129 0.134 0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.493 1.967 -0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.392 1.164 0.417 1.00 0.00 H new ATOM 0 HG LEU A 25 4.828 -0.216 -2.115 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.042 1.610 -3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.314 1.997 -3.110 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.506 2.760 -2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.198 0.258 -1.535 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.661 1.407 -0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.298 -0.327 -0.116 1.00 0.00 H new ATOM 464 N SER A 26 1.544 -1.293 -2.148 1.00 0.00 N ATOM 465 CA SER A 26 0.911 -1.523 -3.439 1.00 0.00 C ATOM 466 C SER A 26 -0.279 -2.452 -3.274 1.00 0.00 C ATOM 467 O SER A 26 -1.414 -2.094 -3.590 1.00 0.00 O ATOM 468 CB SER A 26 1.907 -2.132 -4.429 1.00 0.00 C ATOM 469 OG SER A 26 2.327 -1.130 -5.345 1.00 0.00 O ATOM 0 H SER A 26 1.311 -1.979 -1.430 1.00 0.00 H new ATOM 0 HA SER A 26 0.571 -0.564 -3.831 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.767 -2.537 -3.895 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.445 -2.961 -4.965 1.00 0.00 H new ATOM 0 HG SER A 26 2.527 -0.304 -4.857 1.00 0.00 H new ATOM 475 N PHE A 27 -0.003 -3.651 -2.783 1.00 0.00 N ATOM 476 CA PHE A 27 -1.041 -4.646 -2.579 1.00 0.00 C ATOM 477 C PHE A 27 -1.474 -4.721 -1.118 1.00 0.00 C ATOM 478 O PHE A 27 -2.658 -4.597 -0.808 1.00 0.00 O ATOM 479 CB PHE A 27 -0.513 -6.003 -3.019 1.00 0.00 C ATOM 480 CG PHE A 27 0.109 -5.915 -4.397 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.372 -5.012 -5.361 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.185 -6.749 -4.705 1.00 0.00 C ATOM 483 CE1 PHE A 27 0.228 -4.955 -6.625 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.783 -6.693 -5.967 1.00 0.00 C ATOM 485 CZ PHE A 27 1.305 -5.794 -6.927 1.00 0.00 C ATOM 0 H PHE A 27 0.933 -3.957 -2.519 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.911 -4.360 -3.169 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.227 -6.360 -2.303 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.325 -6.730 -3.027 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.203 -4.363 -5.127 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.557 -7.441 -3.964 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.141 -4.263 -7.367 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.613 -7.343 -6.201 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.768 -5.748 -7.902 1.00 0.00 H new ATOM 495 N CYS A 28 -0.516 -4.936 -0.225 1.00 0.00 N ATOM 496 CA CYS A 28 -0.824 -5.035 1.193 1.00 0.00 C ATOM 497 C CYS A 28 -0.695 -3.677 1.852 1.00 0.00 C ATOM 498 O CYS A 28 0.214 -3.436 2.646 1.00 0.00 O ATOM 499 CB CYS A 28 0.113 -6.026 1.874 1.00 0.00 C ATOM 500 SG CYS A 28 0.441 -7.406 0.754 1.00 0.00 S ATOM 0 H CYS A 28 0.472 -5.044 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.850 -5.389 1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.047 -5.533 2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.335 -6.391 2.798 1.00 0.00 H new ATOM 505 N ARG A 29 -1.608 -2.793 1.500 1.00 0.00 N ATOM 506 CA ARG A 29 -1.609 -1.447 2.034 1.00 0.00 C ATOM 507 C ARG A 29 -1.931 -1.441 3.528 1.00 0.00 C ATOM 508 O ARG A 29 -1.901 -0.392 4.170 1.00 0.00 O ATOM 509 CB ARG A 29 -2.652 -0.630 1.280 1.00 0.00 C ATOM 510 CG ARG A 29 -2.252 -0.522 -0.196 1.00 0.00 C ATOM 511 CD ARG A 29 -2.076 0.947 -0.588 1.00 0.00 C ATOM 512 NE ARG A 29 -1.478 1.697 0.512 1.00 0.00 N ATOM 513 CZ ARG A 29 -0.233 2.160 0.450 1.00 0.00 C ATOM 514 NH1 ARG A 29 0.494 1.969 -0.619 1.00 0.00 N ATOM 515 NH2 ARG A 29 0.266 2.804 1.467 1.00 0.00 N ATOM 0 H ARG A 29 -2.363 -2.986 0.842 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.617 -1.015 1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.631 -1.101 1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.736 0.365 1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.324 -1.066 -0.370 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.015 -0.985 -0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.444 1.021 -1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.042 1.379 -0.849 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.030 1.871 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.107 1.461 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.448 2.328 -0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.298 2.950 2.304 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.220 3.162 1.426 1.00 0.00 H new ATOM 529 N LYS A 30 -2.250 -2.614 4.080 1.00 0.00 N ATOM 530 CA LYS A 30 -2.587 -2.709 5.499 1.00 0.00 C ATOM 531 C LYS A 30 -1.906 -3.910 6.151 1.00 0.00 C ATOM 532 O LYS A 30 -1.343 -3.797 7.238 1.00 0.00 O ATOM 533 CB LYS A 30 -4.107 -2.842 5.713 1.00 0.00 C ATOM 534 CG LYS A 30 -4.901 -2.266 4.529 1.00 0.00 C ATOM 535 CD LYS A 30 -5.520 -3.411 3.721 1.00 0.00 C ATOM 536 CE LYS A 30 -4.411 -4.275 3.116 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.006 -5.243 2.150 1.00 0.00 N ATOM 0 H LYS A 30 -2.282 -3.499 3.573 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.233 -1.787 5.961 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.365 -3.892 5.847 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.392 -2.324 6.629 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.683 -1.599 4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.245 -1.671 3.893 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.158 -4.018 4.363 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.154 -3.010 2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.679 -3.645 2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.881 -4.810 3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.443 -5.251 1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.008 -6.195 2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.982 -4.959 1.931 1.00 0.00 H new ATOM 551 N THR A 31 -1.977 -5.062 5.492 1.00 0.00 N ATOM 552 CA THR A 31 -1.378 -6.273 6.042 1.00 0.00 C ATOM 553 C THR A 31 0.060 -6.011 6.460 1.00 0.00 C ATOM 554 O THR A 31 0.395 -6.121 7.639 1.00 0.00 O ATOM 555 CB THR A 31 -1.430 -7.411 5.020 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.189 -6.997 3.893 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.085 -8.638 5.662 1.00 0.00 C ATOM 0 H THR A 31 -2.436 -5.183 4.589 1.00 0.00 H new ATOM 0 HA THR A 31 -1.950 -6.569 6.921 1.00 0.00 H new ATOM 0 HB THR A 31 -0.420 -7.666 4.700 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.979 -7.572 3.128 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.124 -9.451 4.937 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.501 -8.951 6.527 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.097 -8.386 5.979 1.00 0.00 H new ATOM 565 N CYS A 32 0.903 -5.639 5.504 1.00 0.00 N ATOM 566 CA CYS A 32 2.291 -5.343 5.826 1.00 0.00 C ATOM 567 C CYS A 32 2.334 -4.317 6.949 1.00 0.00 C ATOM 568 O CYS A 32 3.405 -3.939 7.424 1.00 0.00 O ATOM 569 CB CYS A 32 3.029 -4.785 4.603 1.00 0.00 C ATOM 570 SG CYS A 32 3.160 -6.041 3.299 1.00 0.00 S ATOM 0 H CYS A 32 0.656 -5.537 4.520 1.00 0.00 H new ATOM 0 HA CYS A 32 2.782 -6.265 6.136 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.500 -3.912 4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.025 -4.452 4.895 1.00 0.00 H new ATOM 575 N GLY A 33 1.152 -3.864 7.361 1.00 0.00 N ATOM 576 CA GLY A 33 1.052 -2.872 8.420 1.00 0.00 C ATOM 577 C GLY A 33 1.603 -1.543 7.936 1.00 0.00 C ATOM 578 O GLY A 33 2.214 -0.796 8.701 1.00 0.00 O ATOM 0 H GLY A 33 0.257 -4.168 6.978 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.012 -2.755 8.724 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.605 -3.207 9.298 1.00 0.00 H new ATOM 582 N THR A 34 1.400 -1.258 6.650 1.00 0.00 N ATOM 583 CA THR A 34 1.909 -0.013 6.079 1.00 0.00 C ATOM 584 C THR A 34 0.880 1.116 6.168 1.00 0.00 C ATOM 585 O THR A 34 1.245 2.275 6.373 1.00 0.00 O ATOM 586 CB THR A 34 2.322 -0.232 4.621 1.00 0.00 C ATOM 587 OG1 THR A 34 2.801 0.991 4.079 1.00 0.00 O ATOM 588 CG2 THR A 34 1.123 -0.715 3.807 1.00 0.00 C ATOM 0 H THR A 34 0.898 -1.858 5.996 1.00 0.00 H new ATOM 0 HA THR A 34 2.780 0.285 6.663 1.00 0.00 H new ATOM 0 HB THR A 34 3.108 -0.986 4.579 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.604 1.023 3.119 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.425 -0.869 2.771 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.757 -1.654 4.221 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.331 0.033 3.847 1.00 0.00 H new ATOM 596 N CYS A 35 -0.401 0.789 6.016 1.00 0.00 N ATOM 597 CA CYS A 35 -1.442 1.814 6.089 1.00 0.00 C ATOM 598 C CYS A 35 -1.108 2.824 7.178 1.00 0.00 C ATOM 599 O CYS A 35 -1.294 4.027 6.996 1.00 0.00 O ATOM 600 CB CYS A 35 -2.802 1.180 6.383 1.00 0.00 C ATOM 601 SG CYS A 35 -3.793 1.132 4.868 1.00 0.00 S ATOM 0 H CYS A 35 -0.740 -0.158 5.845 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.489 2.322 5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.667 0.171 6.773 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.322 1.752 7.151 1.00 0.00 H new HETATM 606 N NH2 A 36 -0.623 2.399 8.309 1.00 0.00 N TER 609 NH2 A 36