USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 300 ZNZN :(H bumps) USER MOD Single : A 9 LYS NZ :NH3+ -136:sc= -3.8! (180deg=-6.56!) USER MOD Single : A 12 SER OG : rot -26:sc= 0.164 USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.139) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00374 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -159:sc= -0.0557 (180deg=-0.67) USER MOD Single : A 30 THR OG1 : rot 160:sc= -0.271! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -9.985 -5.794 1.782 1.00 0.00 N ATOM 2 CA LYS A 9 -10.635 -4.928 2.806 1.00 0.00 C ATOM 3 C LYS A 9 -11.616 -3.983 2.121 1.00 0.00 C ATOM 4 O LYS A 9 -12.775 -4.332 1.898 1.00 0.00 O ATOM 5 CB LYS A 9 -9.563 -4.124 3.545 1.00 0.00 C ATOM 6 CG LYS A 9 -8.682 -5.072 4.363 1.00 0.00 C ATOM 7 CD LYS A 9 -7.397 -4.351 4.780 1.00 0.00 C ATOM 8 CE LYS A 9 -7.744 -3.041 5.494 1.00 0.00 C ATOM 9 NZ LYS A 9 -8.105 -2.006 4.485 1.00 0.00 N ATOM 0 HA LYS A 9 -11.176 -5.546 3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.953 -3.570 2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.032 -3.390 4.201 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.221 -5.414 5.246 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.439 -5.957 3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.808 -4.990 5.439 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.783 -4.146 3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.574 -3.198 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.896 -2.703 6.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.646 -1.106 4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.785 -2.312 3.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.137 -1.877 4.474 1.00 0.00 H new ATOM 23 N ILE A 10 -11.142 -2.784 1.787 1.00 0.00 N ATOM 24 CA ILE A 10 -11.983 -1.786 1.125 1.00 0.00 C ATOM 25 C ILE A 10 -11.151 -0.947 0.159 1.00 0.00 C ATOM 26 O ILE A 10 -11.153 0.282 0.228 1.00 0.00 O ATOM 27 CB ILE A 10 -12.630 -0.870 2.169 1.00 0.00 C ATOM 28 CG1 ILE A 10 -13.156 -1.717 3.334 1.00 0.00 C ATOM 29 CG2 ILE A 10 -13.791 -0.103 1.530 1.00 0.00 C ATOM 30 CD1 ILE A 10 -13.934 -0.827 4.305 1.00 0.00 C ATOM 0 H ILE A 10 -10.184 -2.480 1.963 1.00 0.00 H new ATOM 0 HA ILE A 10 -12.761 -2.306 0.566 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.889 -0.161 2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.800 -2.512 2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.326 -2.198 3.851 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -14.250 0.548 2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.417 0.499 0.702 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -14.533 -0.810 1.159 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -14.307 -1.431 5.132 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.276 -0.048 4.692 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -14.774 -0.367 3.784 1.00 0.00 H new ATOM 42 N VAL A 11 -10.441 -1.621 -0.740 1.00 0.00 N ATOM 43 CA VAL A 11 -9.606 -0.928 -1.717 1.00 0.00 C ATOM 44 C VAL A 11 -10.442 -0.405 -2.867 1.00 0.00 C ATOM 45 O VAL A 11 -11.212 -1.140 -3.487 1.00 0.00 O ATOM 46 CB VAL A 11 -8.524 -1.863 -2.253 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.170 -3.103 -2.877 1.00 0.00 C ATOM 48 CG2 VAL A 11 -7.698 -1.133 -3.315 1.00 0.00 C ATOM 0 H VAL A 11 -10.426 -2.638 -0.813 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.133 -0.084 -1.215 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.877 -2.169 -1.431 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.393 -3.766 -3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.756 -3.627 -2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.822 -2.800 -3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.926 -1.800 -3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.349 -0.824 -4.133 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.231 -0.254 -2.872 1.00 0.00 H new ATOM 58 N SER A 12 -10.269 0.876 -3.148 1.00 0.00 N ATOM 59 CA SER A 12 -10.992 1.518 -4.231 1.00 0.00 C ATOM 60 C SER A 12 -10.288 2.795 -4.655 1.00 0.00 C ATOM 61 O SER A 12 -10.085 3.710 -3.857 1.00 0.00 O ATOM 62 CB SER A 12 -12.418 1.846 -3.809 1.00 0.00 C ATOM 63 OG SER A 12 -13.018 0.693 -3.233 1.00 0.00 O ATOM 0 H SER A 12 -9.633 1.491 -2.640 1.00 0.00 H new ATOM 0 HA SER A 12 -11.020 0.824 -5.071 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.417 2.666 -3.091 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.997 2.178 -4.671 1.00 0.00 H new ATOM 0 HG SER A 12 -12.593 -0.112 -3.595 1.00 0.00 H new ATOM 69 N CYS A 13 -9.926 2.839 -5.921 1.00 0.00 N ATOM 70 CA CYS A 13 -9.243 3.997 -6.483 1.00 0.00 C ATOM 71 C CYS A 13 -10.244 5.124 -6.730 1.00 0.00 C ATOM 72 O CYS A 13 -11.444 4.878 -6.847 1.00 0.00 O ATOM 73 CB CYS A 13 -8.557 3.596 -7.790 1.00 0.00 C ATOM 74 SG CYS A 13 -8.010 5.072 -8.678 1.00 0.00 S ATOM 0 H CYS A 13 -10.092 2.084 -6.587 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.490 4.353 -5.780 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.704 2.951 -7.580 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.245 3.022 -8.411 1.00 0.00 H new ATOM 79 N ARG A 14 -9.752 6.366 -6.798 1.00 0.00 N ATOM 80 CA ARG A 14 -10.628 7.529 -7.020 1.00 0.00 C ATOM 81 C ARG A 14 -10.346 8.169 -8.376 1.00 0.00 C ATOM 82 O ARG A 14 -11.108 9.014 -8.843 1.00 0.00 O ATOM 83 CB ARG A 14 -10.422 8.563 -5.905 1.00 0.00 C ATOM 84 CG ARG A 14 -9.051 9.237 -6.052 1.00 0.00 C ATOM 85 CD ARG A 14 -8.758 10.086 -4.811 1.00 0.00 C ATOM 86 NE ARG A 14 -9.593 11.282 -4.809 1.00 0.00 N ATOM 87 CZ ARG A 14 -9.447 12.220 -3.880 1.00 0.00 C ATOM 88 NH1 ARG A 14 -8.545 12.080 -2.947 1.00 0.00 N ATOM 89 NH2 ARG A 14 -10.206 13.283 -3.900 1.00 0.00 N ATOM 0 H ARG A 14 -8.762 6.594 -6.704 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.662 7.185 -7.007 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.211 9.314 -5.946 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.494 8.078 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.275 8.482 -6.179 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.036 9.863 -6.944 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.945 9.502 -3.910 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.705 10.369 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.301 11.400 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.952 11.250 -2.931 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.433 12.800 -2.234 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.911 13.393 -4.629 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.094 14.003 -3.187 1.00 0.00 H new ATOM 103 N ILE A 15 -9.246 7.764 -8.998 1.00 0.00 N ATOM 104 CA ILE A 15 -8.862 8.302 -10.300 1.00 0.00 C ATOM 105 C ILE A 15 -9.486 7.478 -11.421 1.00 0.00 C ATOM 106 O ILE A 15 -9.833 8.007 -12.476 1.00 0.00 O ATOM 107 CB ILE A 15 -7.339 8.273 -10.441 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.696 9.054 -9.287 1.00 0.00 C ATOM 109 CG2 ILE A 15 -6.939 8.912 -11.772 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.215 8.686 -9.187 1.00 0.00 C ATOM 0 H ILE A 15 -8.604 7.066 -8.624 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.220 9.329 -10.371 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.995 7.239 -10.413 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.805 10.126 -9.453 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.203 8.823 -8.350 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.854 8.892 -11.874 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.391 8.355 -12.593 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.287 9.945 -11.799 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.757 9.240 -8.368 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.118 7.616 -9.001 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.713 8.939 -10.121 1.00 0.00 H new ATOM 122 N CYS A 16 -9.617 6.174 -11.183 1.00 0.00 N ATOM 123 CA CYS A 16 -10.193 5.265 -12.176 1.00 0.00 C ATOM 124 C CYS A 16 -11.141 4.263 -11.516 1.00 0.00 C ATOM 125 O CYS A 16 -12.007 3.693 -12.181 1.00 0.00 O ATOM 126 CB CYS A 16 -9.070 4.517 -12.891 1.00 0.00 C ATOM 127 SG CYS A 16 -8.360 3.283 -11.777 1.00 0.00 S ATOM 0 H CYS A 16 -9.333 5.723 -10.313 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.763 5.853 -12.895 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.455 4.033 -13.788 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.300 5.218 -13.213 1.00 0.00 H new ATOM 132 N LYS A 17 -10.982 4.053 -10.209 1.00 0.00 N ATOM 133 CA LYS A 17 -11.841 3.123 -9.485 1.00 0.00 C ATOM 134 C LYS A 17 -11.657 1.700 -10.002 1.00 0.00 C ATOM 135 O LYS A 17 -12.625 1.024 -10.349 1.00 0.00 O ATOM 136 CB LYS A 17 -13.307 3.544 -9.628 1.00 0.00 C ATOM 137 CG LYS A 17 -13.423 5.069 -9.502 1.00 0.00 C ATOM 138 CD LYS A 17 -14.870 5.451 -9.187 1.00 0.00 C ATOM 139 CE LYS A 17 -15.058 6.956 -9.393 1.00 0.00 C ATOM 140 NZ LYS A 17 -14.203 7.699 -8.425 1.00 0.00 N ATOM 0 H LYS A 17 -10.273 4.511 -9.637 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.561 3.146 -8.432 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.696 3.219 -10.593 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.911 3.059 -8.861 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.762 5.430 -8.714 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.104 5.546 -10.429 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.552 4.897 -9.832 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.113 5.181 -8.159 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.793 7.230 -10.414 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.105 7.226 -9.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.486 8.699 -8.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.318 7.291 -7.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.207 7.626 -8.715 1.00 0.00 H new ATOM 154 N GLY A 18 -10.404 1.250 -10.045 1.00 0.00 N ATOM 155 CA GLY A 18 -10.090 -0.099 -10.515 1.00 0.00 C ATOM 156 C GLY A 18 -9.937 -1.058 -9.339 1.00 0.00 C ATOM 157 O GLY A 18 -10.814 -1.148 -8.480 1.00 0.00 O ATOM 0 H GLY A 18 -9.592 1.798 -9.761 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.880 -0.452 -11.178 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.169 -0.081 -11.098 1.00 0.00 H new ATOM 161 N ASP A 19 -8.812 -1.774 -9.306 1.00 0.00 N ATOM 162 CA ASP A 19 -8.536 -2.732 -8.232 1.00 0.00 C ATOM 163 C ASP A 19 -7.192 -2.421 -7.577 1.00 0.00 C ATOM 164 O ASP A 19 -6.256 -3.217 -7.647 1.00 0.00 O ATOM 165 CB ASP A 19 -8.510 -4.151 -8.804 1.00 0.00 C ATOM 166 CG ASP A 19 -7.338 -4.306 -9.767 1.00 0.00 C ATOM 167 OD1 ASP A 19 -7.147 -3.419 -10.584 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.648 -5.308 -9.675 1.00 0.00 O ATOM 0 H ASP A 19 -8.077 -1.709 -10.010 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.322 -2.654 -7.481 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.424 -4.876 -7.995 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.446 -4.360 -9.322 1.00 0.00 H new ATOM 173 N HIS A 20 -7.108 -1.256 -6.940 1.00 0.00 N ATOM 174 CA HIS A 20 -5.880 -0.844 -6.277 1.00 0.00 C ATOM 175 C HIS A 20 -6.080 0.503 -5.594 1.00 0.00 C ATOM 176 O HIS A 20 -6.754 1.384 -6.125 1.00 0.00 O ATOM 177 CB HIS A 20 -4.744 -0.730 -7.296 1.00 0.00 C ATOM 178 CG HIS A 20 -5.214 0.069 -8.481 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.467 -0.511 -9.713 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.479 1.407 -8.634 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.866 0.468 -10.547 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.890 1.657 -9.938 1.00 0.00 N ATOM 0 H HIS A 20 -7.873 -0.585 -6.870 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.621 -1.594 -5.530 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.878 -0.250 -6.840 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.426 -1.723 -7.616 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.369 -1.499 -9.946 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.383 2.153 -7.859 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.134 0.311 -11.581 1.00 0.00 H new ATOM 189 N TRP A 21 -5.490 0.659 -4.418 1.00 0.00 N ATOM 190 CA TRP A 21 -5.610 1.911 -3.679 1.00 0.00 C ATOM 191 C TRP A 21 -5.227 3.086 -4.574 1.00 0.00 C ATOM 192 O TRP A 21 -4.789 2.896 -5.708 1.00 0.00 O ATOM 193 CB TRP A 21 -4.705 1.886 -2.445 1.00 0.00 C ATOM 194 CG TRP A 21 -5.280 0.965 -1.416 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.291 -0.386 -1.501 1.00 0.00 C ATOM 196 CD2 TRP A 21 -5.924 1.301 -0.153 1.00 0.00 C ATOM 197 NE1 TRP A 21 -5.901 -0.899 -0.371 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.309 0.101 0.489 1.00 0.00 C ATOM 199 CE3 TRP A 21 -6.210 2.519 0.490 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -6.954 0.108 1.727 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -6.859 2.530 1.735 1.00 0.00 C ATOM 202 CH2 TRP A 21 -7.231 1.326 2.352 1.00 0.00 C ATOM 0 H TRP A 21 -4.928 -0.057 -3.957 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.645 2.028 -3.358 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.704 1.556 -2.723 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.607 2.891 -2.034 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -4.889 -0.968 -2.317 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.033 -1.895 -0.194 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -5.929 3.451 0.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.237 -0.822 2.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -7.073 3.471 2.221 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -7.731 1.341 3.309 1.00 0.00 H new ATOM 213 N THR A 22 -5.398 4.300 -4.063 1.00 0.00 N ATOM 214 CA THR A 22 -5.069 5.494 -4.834 1.00 0.00 C ATOM 215 C THR A 22 -3.560 5.711 -4.888 1.00 0.00 C ATOM 216 O THR A 22 -3.066 6.492 -5.700 1.00 0.00 O ATOM 217 CB THR A 22 -5.740 6.718 -4.208 1.00 0.00 C ATOM 218 OG1 THR A 22 -5.415 6.780 -2.827 1.00 0.00 O ATOM 219 CG2 THR A 22 -7.256 6.610 -4.376 1.00 0.00 C ATOM 0 H THR A 22 -5.759 4.483 -3.127 1.00 0.00 H new ATOM 0 HA THR A 22 -5.435 5.354 -5.851 1.00 0.00 H new ATOM 0 HB THR A 22 -5.386 7.622 -4.704 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.843 7.565 -2.425 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.735 7.482 -3.930 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.502 6.564 -5.437 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.614 5.707 -3.881 1.00 0.00 H new ATOM 227 N THR A 23 -2.833 5.018 -4.018 1.00 0.00 N ATOM 228 CA THR A 23 -1.380 5.147 -3.978 1.00 0.00 C ATOM 229 C THR A 23 -0.732 4.300 -5.070 1.00 0.00 C ATOM 230 O THR A 23 0.219 4.731 -5.721 1.00 0.00 O ATOM 231 CB THR A 23 -0.855 4.705 -2.610 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.406 3.438 -2.280 1.00 0.00 O ATOM 233 CG2 THR A 23 -1.260 5.731 -1.550 1.00 0.00 C ATOM 0 H THR A 23 -3.221 4.366 -3.336 1.00 0.00 H new ATOM 0 HA THR A 23 -1.124 6.193 -4.147 1.00 0.00 H new ATOM 0 HB THR A 23 0.232 4.631 -2.644 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.069 3.153 -1.405 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.886 5.415 -0.576 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.837 6.703 -1.804 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.347 5.807 -1.514 1.00 0.00 H new ATOM 241 N ARG A 24 -1.251 3.088 -5.259 1.00 0.00 N ATOM 242 CA ARG A 24 -0.715 2.173 -6.270 1.00 0.00 C ATOM 243 C ARG A 24 -1.466 2.329 -7.595 1.00 0.00 C ATOM 244 O ARG A 24 -1.414 1.444 -8.450 1.00 0.00 O ATOM 245 CB ARG A 24 -0.819 0.716 -5.766 1.00 0.00 C ATOM 246 CG ARG A 24 -1.987 0.591 -4.783 1.00 0.00 C ATOM 247 CD ARG A 24 -2.280 -0.887 -4.515 1.00 0.00 C ATOM 248 NE ARG A 24 -1.171 -1.496 -3.789 1.00 0.00 N ATOM 249 CZ ARG A 24 -1.020 -2.816 -3.749 1.00 0.00 C ATOM 250 NH1 ARG A 24 -1.874 -3.590 -4.363 1.00 0.00 N ATOM 251 NH2 ARG A 24 -0.019 -3.339 -3.094 1.00 0.00 N ATOM 0 H ARG A 24 -2.039 2.716 -4.729 1.00 0.00 H new ATOM 0 HA ARG A 24 0.333 2.419 -6.441 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.966 0.040 -6.608 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.111 0.422 -5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.745 1.099 -3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.872 1.079 -5.191 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.199 -0.984 -3.938 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.439 -1.411 -5.458 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.501 -0.899 -3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.657 -3.182 -4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.758 -4.603 -4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.647 -2.735 -2.613 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.097 -4.352 -3.063 1.00 0.00 H new ATOM 265 N CYS A 25 -2.155 3.455 -7.768 1.00 0.00 N ATOM 266 CA CYS A 25 -2.895 3.694 -9.006 1.00 0.00 C ATOM 267 C CYS A 25 -1.939 4.180 -10.105 1.00 0.00 C ATOM 268 O CYS A 25 -1.116 5.061 -9.853 1.00 0.00 O ATOM 269 CB CYS A 25 -3.982 4.749 -8.773 1.00 0.00 C ATOM 270 SG CYS A 25 -4.832 5.090 -10.336 1.00 0.00 S ATOM 0 H CYS A 25 -2.217 4.205 -7.080 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.361 2.760 -9.320 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.695 4.395 -8.028 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.538 5.664 -8.380 1.00 0.00 H new ATOM 275 N PRO A 26 -2.011 3.641 -11.307 1.00 0.00 N ATOM 276 CA PRO A 26 -1.108 4.067 -12.419 1.00 0.00 C ATOM 277 C PRO A 26 -1.497 5.435 -12.979 1.00 0.00 C ATOM 278 O PRO A 26 -0.703 6.087 -13.658 1.00 0.00 O ATOM 279 CB PRO A 26 -1.289 2.961 -13.467 1.00 0.00 C ATOM 280 CG PRO A 26 -2.680 2.463 -13.253 1.00 0.00 C ATOM 281 CD PRO A 26 -2.943 2.580 -11.749 1.00 0.00 C ATOM 0 HA PRO A 26 -0.074 4.184 -12.096 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.157 3.347 -14.478 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.558 2.164 -13.333 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.398 3.054 -13.822 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.781 1.431 -13.588 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.980 2.848 -11.544 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.750 1.638 -11.235 1.00 0.00 H new ATOM 289 N TYR A 27 -2.723 5.863 -12.690 1.00 0.00 N ATOM 290 CA TYR A 27 -3.213 7.155 -13.168 1.00 0.00 C ATOM 291 C TYR A 27 -2.890 8.255 -12.162 1.00 0.00 C ATOM 292 O TYR A 27 -3.555 9.289 -12.124 1.00 0.00 O ATOM 293 CB TYR A 27 -4.725 7.090 -13.385 1.00 0.00 C ATOM 294 CG TYR A 27 -5.042 6.024 -14.408 1.00 0.00 C ATOM 295 CD1 TYR A 27 -4.929 6.310 -15.773 1.00 0.00 C ATOM 296 CD2 TYR A 27 -5.448 4.751 -13.989 1.00 0.00 C ATOM 297 CE1 TYR A 27 -5.221 5.322 -16.720 1.00 0.00 C ATOM 298 CE2 TYR A 27 -5.741 3.764 -14.937 1.00 0.00 C ATOM 299 CZ TYR A 27 -5.627 4.049 -16.303 1.00 0.00 C ATOM 300 OH TYR A 27 -5.916 3.075 -17.238 1.00 0.00 O ATOM 0 H TYR A 27 -3.394 5.337 -12.130 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.719 7.384 -14.112 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.229 6.868 -12.444 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.096 8.057 -13.725 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.617 7.292 -16.095 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.535 4.531 -12.935 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.133 5.542 -17.774 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.055 2.782 -14.615 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.181 2.250 -16.780 1.00 0.00 H new ATOM 310 N LYS A 28 -1.864 8.024 -11.351 1.00 0.00 N ATOM 311 CA LYS A 28 -1.459 8.997 -10.350 1.00 0.00 C ATOM 312 C LYS A 28 -0.774 10.194 -11.005 1.00 0.00 C ATOM 313 O LYS A 28 -0.065 10.955 -10.346 1.00 0.00 O ATOM 314 CB LYS A 28 -0.524 8.334 -9.325 1.00 0.00 C ATOM 315 CG LYS A 28 0.888 8.141 -9.904 1.00 0.00 C ATOM 316 CD LYS A 28 0.829 7.399 -11.242 1.00 0.00 C ATOM 317 CE LYS A 28 2.242 6.981 -11.652 1.00 0.00 C ATOM 318 NZ LYS A 28 3.171 8.135 -11.483 1.00 0.00 N ATOM 0 H LYS A 28 -1.301 7.174 -11.369 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.349 9.359 -9.834 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.471 8.949 -8.426 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.933 7.369 -9.027 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.365 9.111 -10.042 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.502 7.581 -9.199 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.188 6.521 -11.156 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.391 8.040 -12.007 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.575 6.140 -11.043 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.247 6.645 -12.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.017 7.989 -12.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.693 9.011 -11.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.452 8.211 -10.485 1.00 0.00 H new ATOM 332 N ASP A 29 -0.991 10.351 -12.305 1.00 0.00 N ATOM 333 CA ASP A 29 -0.402 11.443 -13.047 1.00 0.00 C ATOM 334 C ASP A 29 -0.860 12.785 -12.492 1.00 0.00 C ATOM 335 O ASP A 29 -0.441 13.846 -12.956 1.00 0.00 O ATOM 336 CB ASP A 29 -0.797 11.290 -14.517 1.00 0.00 C ATOM 337 CG ASP A 29 -2.194 11.855 -14.777 1.00 0.00 C ATOM 338 OD1 ASP A 29 -3.080 11.582 -13.982 1.00 0.00 O ATOM 339 OD2 ASP A 29 -2.357 12.550 -15.765 1.00 0.00 O ATOM 0 H ASP A 29 -1.575 9.729 -12.864 1.00 0.00 H new ATOM 0 HA ASP A 29 0.684 11.414 -12.954 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.071 11.804 -15.147 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.771 10.237 -14.795 1.00 0.00 H new ATOM 344 N THR A 30 -1.725 12.719 -11.496 1.00 0.00 N ATOM 345 CA THR A 30 -2.256 13.921 -10.861 1.00 0.00 C ATOM 346 C THR A 30 -1.280 14.448 -9.813 1.00 0.00 C ATOM 347 O THR A 30 -0.531 15.391 -10.067 1.00 0.00 O ATOM 348 CB THR A 30 -3.600 13.610 -10.198 1.00 0.00 C ATOM 349 OG1 THR A 30 -3.404 12.664 -9.157 1.00 0.00 O ATOM 350 CG2 THR A 30 -4.563 13.038 -11.238 1.00 0.00 C ATOM 0 H THR A 30 -2.078 11.845 -11.106 1.00 0.00 H new ATOM 0 HA THR A 30 -2.396 14.683 -11.627 1.00 0.00 H new ATOM 0 HB THR A 30 -4.022 14.525 -9.782 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.161 12.699 -8.536 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.520 12.817 -10.765 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.712 13.766 -12.035 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.145 12.122 -11.656 1.00 0.00 H new ATOM 358 N LEU A 31 -1.295 13.832 -8.636 1.00 0.00 N ATOM 359 CA LEU A 31 -0.407 14.247 -7.555 1.00 0.00 C ATOM 360 C LEU A 31 1.021 13.785 -7.829 1.00 0.00 C ATOM 361 O LEU A 31 1.297 13.163 -8.855 1.00 0.00 O ATOM 362 CB LEU A 31 -0.893 13.664 -6.226 1.00 0.00 C ATOM 363 CG LEU A 31 -2.418 13.768 -6.148 1.00 0.00 C ATOM 364 CD1 LEU A 31 -2.892 13.302 -4.769 1.00 0.00 C ATOM 365 CD2 LEU A 31 -2.844 15.221 -6.370 1.00 0.00 C ATOM 0 H LEU A 31 -1.907 13.049 -8.406 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.418 15.335 -7.497 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.584 12.622 -6.140 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.439 14.201 -5.394 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.864 13.138 -6.918 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.978 13.376 -4.713 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.590 12.267 -4.611 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.446 13.931 -3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.930 15.294 -6.314 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.398 15.852 -5.602 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.508 15.553 -7.352 1.00 0.00 H new ATOM 377 N GLY A 32 1.925 14.091 -6.903 1.00 0.00 N ATOM 378 CA GLY A 32 3.321 13.702 -7.055 1.00 0.00 C ATOM 379 C GLY A 32 3.861 14.130 -8.416 1.00 0.00 C ATOM 380 O GLY A 32 5.016 13.848 -8.688 1.00 0.00 O ATOM 0 H GLY A 32 1.717 14.603 -6.046 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.917 14.156 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.416 12.622 -6.945 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.658 3.832 -10.465 1.00 0.00 ZN