USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 1 CYS N :NH3+ -138:sc= 0.301 (180deg=0.0171) USER MOD Single : A 4 LYS NZ :NH3+ 147:sc= 0.403 (180deg=0.0335) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0185 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 164:sc= 0.632 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 47:sc= 0.06 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.727 1.524 -5.612 1.00 0.00 N ATOM 2 CA CYS A 1 6.672 1.757 -4.601 1.00 0.00 C ATOM 3 C CYS A 1 5.484 2.576 -5.166 1.00 0.00 C ATOM 4 O CYS A 1 5.343 2.821 -6.370 1.00 0.00 O ATOM 5 CB CYS A 1 7.304 2.349 -3.337 1.00 0.00 C ATOM 6 SG CYS A 1 8.178 3.882 -3.664 1.00 0.00 S ATOM 0 H1 CYS A 1 8.068 0.544 -5.539 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.338 1.685 -6.563 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.518 2.179 -5.446 1.00 0.00 H new ATOM 0 HA CYS A 1 6.221 0.805 -4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.526 2.528 -2.595 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.995 1.625 -2.906 1.00 0.00 H new ATOM 13 N ILE A 2 4.597 2.931 -4.225 1.00 0.00 N ATOM 14 CA ILE A 2 3.300 3.584 -4.511 1.00 0.00 C ATOM 15 C ILE A 2 3.178 5.017 -3.867 1.00 0.00 C ATOM 16 O ILE A 2 3.597 5.178 -2.717 1.00 0.00 O ATOM 17 CB ILE A 2 2.128 2.667 -4.035 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.146 1.200 -4.559 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.719 3.249 -4.348 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.271 0.277 -3.710 1.00 0.00 C ATOM 0 H ILE A 2 4.757 2.773 -3.230 1.00 0.00 H new ATOM 0 HA ILE A 2 3.242 3.725 -5.590 1.00 0.00 H new ATOM 0 HB ILE A 2 2.311 2.642 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.798 1.180 -5.592 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.171 0.828 -4.560 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.047 2.561 -3.990 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.604 4.211 -3.849 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.612 3.383 -5.424 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.313 -0.735 -4.112 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.634 0.275 -2.682 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.241 0.632 -3.730 1.00 0.00 H new ATOM 32 N PRO A 3 2.544 6.050 -4.515 1.00 0.00 N ATOM 33 CA PRO A 3 2.267 7.375 -3.879 1.00 0.00 C ATOM 34 C PRO A 3 1.264 7.287 -2.675 1.00 0.00 C ATOM 35 O PRO A 3 0.684 6.225 -2.430 1.00 0.00 O ATOM 36 CB PRO A 3 1.666 8.194 -5.047 1.00 0.00 C ATOM 37 CG PRO A 3 2.000 7.443 -6.335 1.00 0.00 C ATOM 38 CD PRO A 3 2.075 5.980 -5.912 1.00 0.00 C ATOM 0 HA PRO A 3 3.163 7.814 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.587 8.299 -4.930 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.084 9.201 -5.068 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.235 7.598 -7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.945 7.783 -6.760 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.104 5.490 -5.985 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.765 5.415 -6.539 1.00 0.00 H new ATOM 46 N LYS A 4 1.022 8.388 -1.934 1.00 0.00 N ATOM 47 CA LYS A 4 0.060 8.364 -0.793 1.00 0.00 C ATOM 48 C LYS A 4 -1.407 8.430 -1.279 1.00 0.00 C ATOM 49 O LYS A 4 -1.775 9.071 -2.269 1.00 0.00 O ATOM 50 CB LYS A 4 0.349 9.449 0.256 1.00 0.00 C ATOM 51 CG LYS A 4 0.176 8.894 1.700 1.00 0.00 C ATOM 52 CD LYS A 4 0.017 10.060 2.655 1.00 0.00 C ATOM 53 CE LYS A 4 -0.057 9.758 4.163 1.00 0.00 C ATOM 54 NZ LYS A 4 1.273 9.651 4.785 1.00 0.00 N ATOM 0 H LYS A 4 1.466 9.292 -2.094 1.00 0.00 H new ATOM 0 HA LYS A 4 0.205 7.405 -0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.365 9.823 0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.323 10.293 0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.696 8.242 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.041 8.292 1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.853 10.741 2.492 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.890 10.597 2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.624 10.545 4.660 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.602 8.827 4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.228 10.000 5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.577 8.656 4.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.955 10.221 4.246 1.00 0.00 H new ATOM 68 N TRP A 5 -2.205 7.687 -0.507 1.00 0.00 N ATOM 69 CA TRP A 5 -3.656 7.407 -0.748 1.00 0.00 C ATOM 70 C TRP A 5 -3.943 6.919 -2.205 1.00 0.00 C ATOM 71 O TRP A 5 -4.756 7.456 -2.963 1.00 0.00 O ATOM 72 CB TRP A 5 -4.548 8.604 -0.294 1.00 0.00 C ATOM 73 CG TRP A 5 -4.531 8.745 1.240 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.402 9.216 1.931 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.266 8.035 2.176 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.398 8.824 3.276 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.563 8.086 3.409 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.380 7.168 2.022 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.976 7.274 4.494 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.784 6.403 3.116 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.093 6.453 4.332 1.00 0.00 C ATOM 0 H TRP A 5 -1.861 7.238 0.342 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.937 6.564 -0.117 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.190 9.525 -0.753 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.571 8.453 -0.639 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.625 9.813 1.477 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.701 9.033 3.990 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.903 7.102 1.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.436 7.290 5.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.647 5.760 3.023 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.430 5.846 5.159 1.00 0.00 H new ATOM 92 N ASN A 6 -3.184 5.865 -2.540 1.00 0.00 N ATOM 93 CA ASN A 6 -3.127 5.232 -3.866 1.00 0.00 C ATOM 94 C ASN A 6 -2.993 3.722 -3.583 1.00 0.00 C ATOM 95 O ASN A 6 -2.239 3.255 -2.724 1.00 0.00 O ATOM 96 CB ASN A 6 -2.004 5.861 -4.731 1.00 0.00 C ATOM 97 CG ASN A 6 -1.966 5.424 -6.208 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.701 4.268 -6.534 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.203 6.342 -7.130 1.00 0.00 N ATOM 0 H ASN A 6 -2.567 5.411 -1.866 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.017 5.397 -4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.109 6.945 -4.696 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.043 5.619 -4.276 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.167 6.093 -8.119 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.422 7.299 -6.853 1.00 0.00 H new ATOM 106 N ARG A 7 -3.745 2.974 -4.385 1.00 0.00 N ATOM 107 CA ARG A 7 -3.936 1.528 -4.212 1.00 0.00 C ATOM 108 C ARG A 7 -2.676 0.611 -4.202 1.00 0.00 C ATOM 109 O ARG A 7 -1.746 0.781 -4.993 1.00 0.00 O ATOM 110 CB ARG A 7 -4.978 1.080 -5.270 1.00 0.00 C ATOM 111 CG ARG A 7 -5.477 -0.337 -4.953 1.00 0.00 C ATOM 112 CD ARG A 7 -6.712 -0.831 -5.734 1.00 0.00 C ATOM 113 NE ARG A 7 -7.957 -0.064 -5.456 1.00 0.00 N ATOM 114 CZ ARG A 7 -8.768 -0.256 -4.395 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.560 -1.173 -3.454 1.00 0.00 N ATOM 116 NH2 ARG A 7 -9.832 0.514 -4.282 1.00 0.00 N ATOM 0 H ARG A 7 -4.248 3.356 -5.186 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.281 1.390 -3.187 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.817 1.775 -5.282 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.531 1.103 -6.264 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.659 -1.034 -5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.706 -0.386 -3.889 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.497 -0.779 -6.801 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.884 -1.880 -5.494 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.218 0.665 -6.120 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.746 -1.785 -3.509 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.215 -1.264 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.021 1.229 -4.985 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.466 0.395 -3.492 1.00 0.00 H new ATOM 130 N CYS A 8 -2.758 -0.391 -3.299 1.00 0.00 N ATOM 131 CA CYS A 8 -1.728 -1.410 -3.056 1.00 0.00 C ATOM 132 C CYS A 8 -2.314 -2.854 -3.119 1.00 0.00 C ATOM 133 O CYS A 8 -3.533 -3.071 -3.089 1.00 0.00 O ATOM 134 CB CYS A 8 -1.131 -1.053 -1.673 1.00 0.00 C ATOM 135 SG CYS A 8 0.235 -2.136 -1.267 1.00 0.00 S ATOM 0 H CYS A 8 -3.575 -0.512 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.955 -1.408 -3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.791 -0.017 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.903 -1.133 -0.908 1.00 0.00 H new ATOM 140 N GLY A 9 -1.415 -3.851 -3.216 1.00 0.00 N ATOM 141 CA GLY A 9 -1.785 -5.272 -3.169 1.00 0.00 C ATOM 142 C GLY A 9 -0.551 -6.199 -3.063 1.00 0.00 C ATOM 143 O GLY A 9 -0.242 -6.822 -4.080 1.00 0.00 O ATOM 0 H GLY A 9 -0.414 -3.691 -3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.441 -5.446 -2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.352 -5.527 -4.064 1.00 0.00 H new ATOM 147 N PRO A 10 0.162 -6.360 -1.907 1.00 0.00 N ATOM 148 CA PRO A 10 1.419 -7.161 -1.815 1.00 0.00 C ATOM 149 C PRO A 10 1.403 -8.680 -2.043 1.00 0.00 C ATOM 150 O PRO A 10 2.394 -9.233 -2.529 1.00 0.00 O ATOM 151 CB PRO A 10 1.905 -6.898 -0.375 1.00 0.00 C ATOM 152 CG PRO A 10 0.695 -6.369 0.394 1.00 0.00 C ATOM 153 CD PRO A 10 -0.148 -5.654 -0.654 1.00 0.00 C ATOM 0 HA PRO A 10 2.039 -6.835 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.286 -7.812 0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.719 -6.174 -0.365 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.139 -7.180 0.863 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.998 -5.689 1.190 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.210 -5.710 -0.417 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.109 -4.597 -0.718 1.00 0.00 H new ATOM 161 N LYS A 11 0.322 -9.361 -1.648 1.00 0.00 N ATOM 162 CA LYS A 11 0.137 -10.791 -1.947 1.00 0.00 C ATOM 163 C LYS A 11 0.070 -11.105 -3.489 1.00 0.00 C ATOM 164 O LYS A 11 0.295 -12.252 -3.884 1.00 0.00 O ATOM 165 CB LYS A 11 -1.127 -11.252 -1.195 1.00 0.00 C ATOM 166 CG LYS A 11 -1.156 -11.218 0.349 1.00 0.00 C ATOM 167 CD LYS A 11 -0.148 -12.164 1.039 1.00 0.00 C ATOM 168 CE LYS A 11 -0.139 -12.075 2.576 1.00 0.00 C ATOM 169 NZ LYS A 11 -1.356 -12.624 3.205 1.00 0.00 N ATOM 0 H LYS A 11 -0.444 -8.945 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 11 1.009 -11.350 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.957 -10.641 -1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.332 -12.278 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.960 -10.198 0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.161 -11.474 0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.374 -13.190 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.853 -11.941 0.669 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.731 -12.610 2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.026 -11.032 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.284 -12.533 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.188 -12.099 2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.455 -13.628 2.952 1.00 0.00 H new ATOM 183 N MET A 12 -0.222 -10.079 -4.332 1.00 0.00 N ATOM 184 CA MET A 12 -0.198 -10.138 -5.790 1.00 0.00 C ATOM 185 C MET A 12 1.168 -9.579 -6.311 1.00 0.00 C ATOM 186 O MET A 12 1.984 -10.349 -6.824 1.00 0.00 O ATOM 187 CB MET A 12 -1.469 -9.425 -6.325 1.00 0.00 C ATOM 188 CG MET A 12 -1.723 -9.642 -7.823 1.00 0.00 C ATOM 189 SD MET A 12 -3.259 -8.824 -8.315 1.00 0.00 S ATOM 190 CE MET A 12 -4.482 -10.116 -7.999 1.00 0.00 C ATOM 0 H MET A 12 -0.489 -9.158 -3.985 1.00 0.00 H new ATOM 0 HA MET A 12 -0.243 -11.158 -6.173 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.335 -9.779 -5.765 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.381 -8.356 -6.133 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.889 -9.246 -8.403 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.784 -10.709 -8.039 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.475 -9.748 -8.258 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.250 -10.992 -8.604 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.460 -10.388 -6.944 1.00 0.00 H new ATOM 200 N ASP A 13 1.408 -8.259 -6.157 1.00 0.00 N ATOM 201 CA ASP A 13 2.598 -7.543 -6.694 1.00 0.00 C ATOM 202 C ASP A 13 3.920 -7.441 -5.915 1.00 0.00 C ATOM 203 O ASP A 13 4.994 -7.293 -6.508 1.00 0.00 O ATOM 204 CB ASP A 13 2.074 -6.147 -7.158 1.00 0.00 C ATOM 205 CG ASP A 13 1.478 -5.171 -6.113 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.950 -4.986 -4.993 1.00 0.00 O ATOM 207 OD2 ASP A 13 0.354 -4.541 -6.581 1.00 0.00 O ATOM 0 H ASP A 13 0.772 -7.645 -5.648 1.00 0.00 H new ATOM 0 HA ASP A 13 2.976 -8.201 -7.477 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.901 -5.634 -7.650 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.310 -6.320 -7.916 1.00 0.00 H new ATOM 213 N GLY A 14 3.818 -7.548 -4.612 1.00 0.00 N ATOM 214 CA GLY A 14 4.931 -7.346 -3.666 1.00 0.00 C ATOM 215 C GLY A 14 5.597 -5.959 -3.739 1.00 0.00 C ATOM 216 O GLY A 14 6.824 -5.856 -3.817 1.00 0.00 O ATOM 0 H GLY A 14 2.940 -7.784 -4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.561 -7.503 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.689 -8.108 -3.850 1.00 0.00 H new ATOM 220 N VAL A 15 4.747 -4.921 -3.732 1.00 0.00 N ATOM 221 CA VAL A 15 5.148 -3.526 -3.924 1.00 0.00 C ATOM 222 C VAL A 15 4.509 -2.735 -2.748 1.00 0.00 C ATOM 223 O VAL A 15 3.376 -2.261 -2.899 1.00 0.00 O ATOM 224 CB VAL A 15 4.748 -2.982 -5.337 1.00 0.00 C ATOM 225 CG1 VAL A 15 5.153 -1.510 -5.545 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.304 -3.801 -6.523 1.00 0.00 C ATOM 0 H VAL A 15 3.743 -5.034 -3.590 1.00 0.00 H new ATOM 0 HA VAL A 15 6.232 -3.415 -3.907 1.00 0.00 H new ATOM 0 HB VAL A 15 3.662 -3.078 -5.336 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.851 -1.187 -6.541 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.661 -0.888 -4.797 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.234 -1.412 -5.444 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.977 -3.352 -7.461 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.393 -3.805 -6.483 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.935 -4.825 -6.463 1.00 0.00 H new ATOM 236 N PRO A 16 5.192 -2.539 -1.585 1.00 0.00 N ATOM 237 CA PRO A 16 4.672 -1.673 -0.501 1.00 0.00 C ATOM 238 C PRO A 16 4.780 -0.166 -0.900 1.00 0.00 C ATOM 239 O PRO A 16 5.235 0.193 -1.993 1.00 0.00 O ATOM 240 CB PRO A 16 5.493 -2.132 0.717 1.00 0.00 C ATOM 241 CG PRO A 16 6.789 -2.694 0.141 1.00 0.00 C ATOM 242 CD PRO A 16 6.393 -3.304 -1.208 1.00 0.00 C ATOM 0 HA PRO A 16 3.608 -1.764 -0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.691 -1.301 1.393 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.957 -2.888 1.290 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.537 -1.911 0.016 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.221 -3.445 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.187 -3.196 -1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.181 -4.370 -1.121 1.00 0.00 H new ATOM 250 N CYS A 17 4.330 0.725 -0.015 1.00 0.00 N ATOM 251 CA CYS A 17 4.248 2.161 -0.316 1.00 0.00 C ATOM 252 C CYS A 17 5.599 2.887 -0.084 1.00 0.00 C ATOM 253 O CYS A 17 6.548 2.408 0.547 1.00 0.00 O ATOM 254 CB CYS A 17 3.088 2.694 0.468 1.00 0.00 C ATOM 255 SG CYS A 17 1.610 1.812 -0.033 1.00 0.00 S ATOM 0 H CYS A 17 4.014 0.478 0.923 1.00 0.00 H new ATOM 0 HA CYS A 17 4.064 2.346 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.262 2.566 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.970 3.763 0.290 1.00 0.00 H new ATOM 260 N CYS A 18 5.623 4.072 -0.688 1.00 0.00 N ATOM 261 CA CYS A 18 6.832 4.931 -0.773 1.00 0.00 C ATOM 262 C CYS A 18 7.180 5.657 0.538 1.00 0.00 C ATOM 263 O CYS A 18 6.382 6.485 0.956 1.00 0.00 O ATOM 264 CB CYS A 18 6.734 5.996 -1.897 1.00 0.00 C ATOM 265 SG CYS A 18 6.799 5.317 -3.562 1.00 0.00 S ATOM 0 H CYS A 18 4.804 4.479 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 18 7.628 4.222 -0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.802 6.549 -1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.547 6.712 -1.776 1.00 0.00 H new ATOM 270 N GLU A 19 8.380 5.451 1.129 1.00 0.00 N ATOM 271 CA GLU A 19 8.805 6.138 2.393 1.00 0.00 C ATOM 272 C GLU A 19 8.564 7.693 2.336 1.00 0.00 C ATOM 273 O GLU A 19 8.952 8.299 1.329 1.00 0.00 O ATOM 274 CB GLU A 19 10.278 5.794 2.718 1.00 0.00 C ATOM 275 CG GLU A 19 10.772 6.169 4.130 1.00 0.00 C ATOM 276 CD GLU A 19 12.232 5.781 4.373 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.574 4.715 4.886 1.00 0.00 O ATOM 278 OE2 GLU A 19 13.104 6.753 3.954 1.00 0.00 O ATOM 0 H GLU A 19 9.082 4.812 0.755 1.00 0.00 H new ATOM 0 HA GLU A 19 8.179 5.765 3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.417 4.722 2.580 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.915 6.294 1.989 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.658 7.243 4.276 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.143 5.678 4.872 1.00 0.00 H new ATOM 286 N PRO A 20 7.925 8.364 3.335 1.00 0.00 N ATOM 287 CA PRO A 20 7.508 7.762 4.640 1.00 0.00 C ATOM 288 C PRO A 20 6.238 6.846 4.753 1.00 0.00 C ATOM 289 O PRO A 20 5.900 6.404 5.856 1.00 0.00 O ATOM 290 CB PRO A 20 7.259 9.070 5.429 1.00 0.00 C ATOM 291 CG PRO A 20 6.608 10.002 4.397 1.00 0.00 C ATOM 292 CD PRO A 20 7.423 9.740 3.137 1.00 0.00 C ATOM 0 HA PRO A 20 8.260 7.039 4.956 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.605 8.902 6.285 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.189 9.488 5.815 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.553 9.769 4.251 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.664 11.046 4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.811 9.819 2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.239 10.454 3.030 1.00 0.00 H new ATOM 300 N TYR A 21 5.561 6.560 3.635 1.00 0.00 N ATOM 301 CA TYR A 21 4.279 5.831 3.569 1.00 0.00 C ATOM 302 C TYR A 21 4.416 4.316 3.844 1.00 0.00 C ATOM 303 O TYR A 21 5.515 3.759 3.961 1.00 0.00 O ATOM 304 CB TYR A 21 3.606 6.072 2.170 1.00 0.00 C ATOM 305 CG TYR A 21 3.612 7.469 1.520 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.620 8.628 2.301 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.768 7.571 0.136 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.842 9.871 1.716 1.00 0.00 C ATOM 309 CE2 TYR A 21 4.015 8.812 -0.447 1.00 0.00 C ATOM 310 CZ TYR A 21 4.056 9.961 0.342 1.00 0.00 C ATOM 311 OH TYR A 21 4.295 11.180 -0.236 1.00 0.00 O ATOM 0 H TYR A 21 5.900 6.838 2.714 1.00 0.00 H new ATOM 0 HA TYR A 21 3.649 6.228 4.365 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.080 5.389 1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.564 5.765 2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.453 8.558 3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.697 6.688 -0.482 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.848 10.763 2.325 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.175 8.884 -1.513 1.00 0.00 H new ATOM 0 HH TYR A 21 4.424 11.065 -1.201 1.00 0.00 H new ATOM 321 N THR A 22 3.245 3.669 3.928 1.00 0.00 N ATOM 322 CA THR A 22 3.175 2.205 4.068 1.00 0.00 C ATOM 323 C THR A 22 1.764 1.738 3.616 1.00 0.00 C ATOM 324 O THR A 22 0.708 2.213 4.040 1.00 0.00 O ATOM 325 CB THR A 22 3.459 1.638 5.483 1.00 0.00 C ATOM 326 OG1 THR A 22 4.345 2.439 6.262 1.00 0.00 O ATOM 327 CG2 THR A 22 4.009 0.201 5.491 1.00 0.00 C ATOM 0 H THR A 22 2.337 4.132 3.902 1.00 0.00 H new ATOM 0 HA THR A 22 3.979 1.816 3.443 1.00 0.00 H new ATOM 0 HB THR A 22 2.466 1.646 5.933 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.477 2.023 7.139 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.180 -0.118 6.519 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.288 -0.467 5.019 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.949 0.168 4.940 1.00 0.00 H new ATOM 335 N CYS A 23 1.856 0.684 2.823 1.00 0.00 N ATOM 336 CA CYS A 23 0.722 -0.072 2.269 1.00 0.00 C ATOM 337 C CYS A 23 -0.177 -0.754 3.323 1.00 0.00 C ATOM 338 O CYS A 23 0.233 -1.726 3.968 1.00 0.00 O ATOM 339 CB CYS A 23 1.406 -1.130 1.367 1.00 0.00 C ATOM 340 SG CYS A 23 0.260 -2.335 0.710 1.00 0.00 S ATOM 0 H CYS A 23 2.757 0.308 2.529 1.00 0.00 H new ATOM 0 HA CYS A 23 0.034 0.594 1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.907 -0.626 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.177 -1.645 1.941 1.00 0.00 H new ATOM 345 N THR A 24 -1.413 -0.236 3.465 1.00 0.00 N ATOM 346 CA THR A 24 -2.442 -0.865 4.334 1.00 0.00 C ATOM 347 C THR A 24 -3.347 -1.858 3.512 1.00 0.00 C ATOM 348 O THR A 24 -4.579 -1.782 3.525 1.00 0.00 O ATOM 349 CB THR A 24 -3.193 0.235 5.156 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.870 -0.421 6.224 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.240 1.144 4.474 1.00 0.00 C ATOM 0 H THR A 24 -1.727 0.612 2.994 1.00 0.00 H new ATOM 0 HA THR A 24 -1.975 -1.504 5.084 1.00 0.00 H new ATOM 0 HB THR A 24 -2.388 0.923 5.415 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.351 0.242 6.762 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.649 1.840 5.206 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.766 1.703 3.667 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.044 0.531 4.067 1.00 0.00 H new ATOM 359 N SER A 25 -2.696 -2.828 2.826 1.00 0.00 N ATOM 360 CA SER A 25 -3.337 -3.790 1.913 1.00 0.00 C ATOM 361 C SER A 25 -2.807 -5.244 2.146 1.00 0.00 C ATOM 362 O SER A 25 -1.870 -5.517 2.904 1.00 0.00 O ATOM 363 CB SER A 25 -3.070 -3.354 0.461 1.00 0.00 C ATOM 364 OG SER A 25 -3.802 -4.121 -0.482 1.00 0.00 O ATOM 0 H SER A 25 -1.687 -2.962 2.898 1.00 0.00 H new ATOM 0 HA SER A 25 -4.409 -3.798 2.111 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.330 -2.301 0.348 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.005 -3.444 0.249 1.00 0.00 H new ATOM 0 HG SER A 25 -3.811 -3.657 -1.345 1.00 0.00 H new ATOM 370 N ASP A 26 -3.456 -6.175 1.439 1.00 0.00 N ATOM 371 CA ASP A 26 -3.072 -7.605 1.332 1.00 0.00 C ATOM 372 C ASP A 26 -3.217 -7.893 -0.194 1.00 0.00 C ATOM 373 O ASP A 26 -2.251 -8.270 -0.851 1.00 0.00 O ATOM 374 CB ASP A 26 -3.862 -8.567 2.269 1.00 0.00 C ATOM 375 CG ASP A 26 -5.402 -8.534 2.228 1.00 0.00 C ATOM 376 OD1 ASP A 26 -6.079 -9.306 1.549 1.00 0.00 O ATOM 377 OD2 ASP A 26 -5.923 -7.548 3.026 1.00 0.00 O ATOM 0 H ASP A 26 -4.295 -5.955 0.902 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.061 -7.795 1.691 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.546 -9.585 2.041 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.553 -8.359 3.294 1.00 0.00 H new ATOM 383 N TYR A 27 -4.409 -7.640 -0.753 1.00 0.00 N ATOM 384 CA TYR A 27 -4.738 -7.712 -2.173 1.00 0.00 C ATOM 385 C TYR A 27 -5.318 -6.384 -2.755 1.00 0.00 C ATOM 386 O TYR A 27 -5.007 -6.029 -3.895 1.00 0.00 O ATOM 387 CB TYR A 27 -5.732 -8.870 -2.346 1.00 0.00 C ATOM 388 CG TYR A 27 -5.091 -10.254 -2.565 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.490 -10.568 -3.789 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.065 -11.192 -1.528 1.00 0.00 C ATOM 391 CE1 TYR A 27 -3.864 -11.798 -3.969 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.447 -12.427 -1.713 1.00 0.00 C ATOM 393 CZ TYR A 27 -3.849 -12.730 -2.934 1.00 0.00 C ATOM 394 OH TYR A 27 -3.219 -13.935 -3.108 1.00 0.00 O ATOM 0 H TYR A 27 -5.212 -7.364 -0.188 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.821 -7.881 -2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.368 -8.917 -1.462 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.380 -8.649 -3.194 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.512 -9.853 -4.598 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.526 -10.958 -0.580 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.390 -12.030 -4.911 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.432 -13.149 -0.910 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.301 -14.468 -2.290 1.00 0.00 H new ATOM 404 N TYR A 28 -6.202 -5.708 -2.000 1.00 0.00 N ATOM 405 CA TYR A 28 -6.951 -4.531 -2.397 1.00 0.00 C ATOM 406 C TYR A 28 -7.028 -3.619 -1.138 1.00 0.00 C ATOM 407 O TYR A 28 -7.769 -3.879 -0.183 1.00 0.00 O ATOM 408 CB TYR A 28 -8.311 -5.008 -2.962 1.00 0.00 C ATOM 409 CG TYR A 28 -9.326 -5.782 -2.081 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.235 -7.174 -1.958 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.354 -5.105 -1.415 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.138 -7.872 -1.160 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.258 -5.804 -0.619 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.149 -7.186 -0.491 1.00 0.00 C ATOM 415 OH TYR A 28 -12.038 -7.874 0.294 1.00 0.00 O ATOM 0 H TYR A 28 -6.416 -5.995 -1.045 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.495 -3.940 -3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.826 -4.124 -3.337 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.093 -5.639 -3.823 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.460 -7.710 -2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.447 -4.034 -1.519 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.055 -8.944 -1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.044 -5.274 -0.101 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.678 -7.247 0.690 1.00 0.00 H new ATOM 425 N GLY A 29 -6.213 -2.565 -1.146 1.00 0.00 N ATOM 426 CA GLY A 29 -6.107 -1.606 -0.041 1.00 0.00 C ATOM 427 C GLY A 29 -5.568 -0.288 -0.573 1.00 0.00 C ATOM 428 O GLY A 29 -6.025 0.199 -1.611 1.00 0.00 O ATOM 0 H GLY A 29 -5.598 -2.348 -1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.083 -1.454 0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.447 -1.997 0.733 1.00 0.00 H new ATOM 432 N ASN A 30 -4.656 0.327 0.186 1.00 0.00 N ATOM 433 CA ASN A 30 -4.037 1.619 -0.217 1.00 0.00 C ATOM 434 C ASN A 30 -2.919 2.090 0.737 1.00 0.00 C ATOM 435 O ASN A 30 -2.870 1.765 1.918 1.00 0.00 O ATOM 436 CB ASN A 30 -5.071 2.779 -0.437 1.00 0.00 C ATOM 437 CG ASN A 30 -6.207 2.957 0.591 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.010 3.457 1.699 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.405 2.526 0.222 1.00 0.00 N ATOM 0 H ASN A 30 -4.324 -0.036 1.079 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.585 1.392 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.514 3.715 -0.481 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.529 2.634 -1.415 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.195 2.604 0.863 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.537 2.116 -0.703 1.00 0.00 H new ATOM 446 N CYS A 31 -2.036 2.925 0.180 1.00 0.00 N ATOM 447 CA CYS A 31 -0.938 3.586 0.913 1.00 0.00 C ATOM 448 C CYS A 31 -1.402 4.654 1.931 1.00 0.00 C ATOM 449 O CYS A 31 -2.336 5.428 1.698 1.00 0.00 O ATOM 450 CB CYS A 31 -0.028 4.244 -0.116 1.00 0.00 C ATOM 451 SG CYS A 31 0.608 3.010 -1.219 1.00 0.00 S ATOM 0 H CYS A 31 -2.060 3.168 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.431 2.819 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.581 4.998 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.793 4.757 0.385 1.00 0.00 H new ATOM 456 N SER A 32 -0.691 4.670 3.062 1.00 0.00 N ATOM 457 CA SER A 32 -0.961 5.550 4.188 1.00 0.00 C ATOM 458 C SER A 32 0.387 5.758 4.904 1.00 0.00 C ATOM 459 O SER A 32 0.758 5.128 5.897 1.00 0.00 O ATOM 460 CB SER A 32 -2.046 4.915 5.082 1.00 0.00 C ATOM 461 OG SER A 32 -1.758 3.571 5.467 1.00 0.00 O ATOM 462 OXT SER A 32 1.144 6.715 4.288 1.00 0.00 O ATOM 0 H SER A 32 0.107 4.054 3.218 1.00 0.00 H new ATOM 0 HA SER A 32 -1.355 6.522 3.890 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.167 5.523 5.979 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.999 4.936 4.552 1.00 0.00 H new ATOM 0 HG SER A 32 -0.831 3.512 5.780 1.00 0.00 H new TER 469 SER A 32