USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 TYR OH : rot -116:sc= 0.00484 USER MOD Set 1.2: A 5 THR OG1 : rot 179:sc= 0.0374 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.293 X(o=-0.29,f=-0.15) USER MOD Single : A 14 HIS : no HD1:sc= -0.0741 X(o=-0.074,f=-0.0024) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.187 0.289 -0.604 1.00 0.00 N ATOM 2 CA GLY A 1 2.120 0.106 -1.700 1.00 0.00 C ATOM 3 C GLY A 1 3.540 -0.120 -1.221 1.00 0.00 C ATOM 4 O GLY A 1 3.968 -1.260 -1.039 1.00 0.00 O ATOM 0 H1 GLY A 1 0.231 0.440 -0.984 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.190 -0.558 -0.000 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.470 1.116 -0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.804 -0.745 -2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.093 0.983 -2.346 1.00 0.00 H new ATOM 8 N TYR A 2 4.274 0.969 -1.019 1.00 0.00 N ATOM 9 CA TYR A 2 5.657 0.884 -0.563 1.00 0.00 C ATOM 10 C TYR A 2 6.148 2.238 -0.059 1.00 0.00 C ATOM 11 O TYR A 2 6.142 3.226 -0.794 1.00 0.00 O ATOM 12 CB TYR A 2 6.560 0.390 -1.694 1.00 0.00 C ATOM 13 CG TYR A 2 7.958 0.034 -1.241 1.00 0.00 C ATOM 14 CD1 TYR A 2 8.261 -1.250 -0.802 1.00 0.00 C ATOM 15 CD2 TYR A 2 8.975 0.980 -1.249 1.00 0.00 C ATOM 16 CE1 TYR A 2 9.537 -1.579 -0.387 1.00 0.00 C ATOM 17 CE2 TYR A 2 10.253 0.659 -0.837 1.00 0.00 C ATOM 18 CZ TYR A 2 10.529 -0.622 -0.407 1.00 0.00 C ATOM 19 OH TYR A 2 11.801 -0.946 0.006 1.00 0.00 O ATOM 0 H TYR A 2 3.935 1.920 -1.164 1.00 0.00 H new ATOM 0 HA TYR A 2 5.698 0.173 0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.103 -0.485 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 2 6.621 1.161 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 2 7.486 -2.002 -0.785 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.762 1.985 -1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.756 -2.581 -0.049 1.00 0.00 H new ATOM 0 HE2 TYR A 2 11.032 1.407 -0.851 1.00 0.00 H new ATOM 0 HH TYR A 2 12.031 -0.419 0.800 1.00 0.00 H new ATOM 29 N CYS A 3 6.573 2.276 1.199 1.00 0.00 N ATOM 30 CA CYS A 3 7.068 3.507 1.803 1.00 0.00 C ATOM 31 C CYS A 3 8.594 3.531 1.815 1.00 0.00 C ATOM 32 O CYS A 3 9.244 2.659 1.239 1.00 0.00 O ATOM 33 CB CYS A 3 6.534 3.650 3.230 1.00 0.00 C ATOM 34 SG CYS A 3 4.960 2.781 3.525 1.00 0.00 S ATOM 0 H CYS A 3 6.585 1.467 1.821 1.00 0.00 H new ATOM 0 HA CYS A 3 6.713 4.345 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.282 3.271 3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.399 4.709 3.452 1.00 0.00 H new ATOM 39 N ALA A 4 9.159 4.536 2.476 1.00 0.00 N ATOM 40 CA ALA A 4 10.607 4.673 2.566 1.00 0.00 C ATOM 41 C ALA A 4 11.159 3.903 3.761 1.00 0.00 C ATOM 42 O ALA A 4 10.950 4.289 4.911 1.00 0.00 O ATOM 43 CB ALA A 4 10.994 6.142 2.658 1.00 0.00 C ATOM 0 H ALA A 4 8.635 5.267 2.957 1.00 0.00 H new ATOM 0 HA ALA A 4 11.043 4.249 1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.078 6.229 2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.642 6.667 1.770 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.539 6.583 3.545 1.00 0.00 H new ATOM 49 N THR A 5 11.864 2.811 3.481 1.00 0.00 N ATOM 50 CA THR A 5 12.444 1.986 4.533 1.00 0.00 C ATOM 51 C THR A 5 13.787 2.543 4.991 1.00 0.00 C ATOM 52 O THR A 5 14.295 3.511 4.426 1.00 0.00 O ATOM 53 CB THR A 5 12.638 0.532 4.063 1.00 0.00 C ATOM 54 OG1 THR A 5 13.076 0.512 2.699 1.00 0.00 O ATOM 55 CG2 THR A 5 11.345 -0.258 4.197 1.00 0.00 C ATOM 0 H THR A 5 12.047 2.478 2.534 1.00 0.00 H new ATOM 0 HA THR A 5 11.744 2.000 5.368 1.00 0.00 H new ATOM 0 HB THR A 5 13.396 0.068 4.695 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.214 -0.415 2.413 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.507 -1.281 3.859 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.030 -0.266 5.240 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.570 0.207 3.588 1.00 0.00 H new ATOM 63 N LYS A 6 14.358 1.926 6.020 1.00 0.00 N ATOM 64 CA LYS A 6 15.643 2.358 6.555 1.00 0.00 C ATOM 65 C LYS A 6 16.652 2.581 5.433 1.00 0.00 C ATOM 66 O LYS A 6 16.796 1.747 4.540 1.00 0.00 O ATOM 67 CB LYS A 6 16.183 1.321 7.542 1.00 0.00 C ATOM 68 CG LYS A 6 17.486 1.733 8.205 1.00 0.00 C ATOM 69 CD LYS A 6 18.586 0.715 7.955 1.00 0.00 C ATOM 70 CE LYS A 6 19.878 1.106 8.655 1.00 0.00 C ATOM 71 NZ LYS A 6 21.045 1.066 7.730 1.00 0.00 N ATOM 0 H LYS A 6 13.950 1.124 6.500 1.00 0.00 H new ATOM 0 HA LYS A 6 15.492 3.303 7.077 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.434 1.141 8.313 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.334 0.377 7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.797 2.706 7.825 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.330 1.845 9.278 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.263 -0.265 8.307 1.00 0.00 H new ATOM 0 HD3 LYS A 6 18.764 0.626 6.883 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.777 2.109 9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.055 0.432 9.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 21.906 1.339 8.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.157 0.103 7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.888 1.728 6.944 1.00 0.00 H new ATOM 85 N GLY A 7 17.350 3.712 5.486 1.00 0.00 N ATOM 86 CA GLY A 7 18.337 4.023 4.469 1.00 0.00 C ATOM 87 C GLY A 7 17.779 4.904 3.369 1.00 0.00 C ATOM 88 O GLY A 7 18.529 5.589 2.673 1.00 0.00 O ATOM 0 H GLY A 7 17.249 4.418 6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.188 4.522 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.710 3.096 4.034 1.00 0.00 H new ATOM 92 N ILE A 8 16.460 4.886 3.211 1.00 0.00 N ATOM 93 CA ILE A 8 15.803 5.690 2.188 1.00 0.00 C ATOM 94 C ILE A 8 15.541 7.107 2.685 1.00 0.00 C ATOM 95 O ILE A 8 15.031 7.306 3.788 1.00 0.00 O ATOM 96 CB ILE A 8 14.469 5.058 1.747 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.661 3.572 1.437 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.912 5.789 0.534 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.577 3.313 0.261 1.00 0.00 C ATOM 0 H ILE A 8 15.825 4.324 3.778 1.00 0.00 H new ATOM 0 HA ILE A 8 16.479 5.727 1.334 1.00 0.00 H new ATOM 0 HB ILE A 8 13.753 5.150 2.564 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.065 3.075 2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.689 3.123 1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.969 5.331 0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.743 6.836 0.786 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.624 5.725 -0.288 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.667 2.239 0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.163 3.781 -0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.562 3.732 0.468 1.00 0.00 H new ATOM 111 N LYS A 9 15.891 8.091 1.864 1.00 0.00 N ATOM 112 CA LYS A 9 15.692 9.491 2.218 1.00 0.00 C ATOM 113 C LYS A 9 14.255 9.740 2.665 1.00 0.00 C ATOM 114 O LYS A 9 13.313 9.183 2.101 1.00 0.00 O ATOM 115 CB LYS A 9 16.030 10.392 1.028 1.00 0.00 C ATOM 116 CG LYS A 9 17.445 10.206 0.506 1.00 0.00 C ATOM 117 CD LYS A 9 18.412 11.179 1.159 1.00 0.00 C ATOM 118 CE LYS A 9 19.726 11.255 0.395 1.00 0.00 C ATOM 119 NZ LYS A 9 20.153 12.663 0.166 1.00 0.00 N ATOM 0 H LYS A 9 16.314 7.944 0.948 1.00 0.00 H new ATOM 0 HA LYS A 9 16.358 9.729 3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.325 10.193 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.894 11.433 1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.772 9.184 0.696 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.457 10.349 -0.574 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.958 12.169 1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.604 10.869 2.186 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.500 10.726 0.951 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.619 10.747 -0.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.052 12.672 -0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 19.426 13.161 -0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.280 13.140 1.081 1.00 0.00 H new ATOM 133 N CYS A 10 14.094 10.581 3.682 1.00 0.00 N ATOM 134 CA CYS A 10 12.773 10.905 4.204 1.00 0.00 C ATOM 135 C CYS A 10 12.500 12.403 4.102 1.00 0.00 C ATOM 136 O CYS A 10 11.544 12.911 4.686 1.00 0.00 O ATOM 137 CB CYS A 10 12.652 10.452 5.661 1.00 0.00 C ATOM 138 SG CYS A 10 13.308 11.647 6.868 1.00 0.00 S ATOM 0 H CYS A 10 14.863 11.050 4.160 1.00 0.00 H new ATOM 0 HA CYS A 10 12.033 10.377 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.602 10.264 5.886 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.178 9.505 5.781 1.00 0.00 H new ATOM 143 N ASN A 11 13.347 13.104 3.356 1.00 0.00 N ATOM 144 CA ASN A 11 13.198 14.544 3.177 1.00 0.00 C ATOM 145 C ASN A 11 11.866 14.874 2.510 1.00 0.00 C ATOM 146 O ASN A 11 11.268 15.917 2.777 1.00 0.00 O ATOM 147 CB ASN A 11 14.352 15.097 2.338 1.00 0.00 C ATOM 148 CG ASN A 11 14.112 14.938 0.849 1.00 0.00 C ATOM 149 OD1 ASN A 11 13.756 15.894 0.161 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.307 13.725 0.345 1.00 0.00 N ATOM 0 H ASN A 11 14.144 12.698 2.865 1.00 0.00 H new ATOM 0 HA ASN A 11 13.217 15.011 4.162 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.493 16.153 2.570 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.274 14.585 2.611 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.161 13.557 -0.650 1.00 0.00 H new ATOM 0 HD22 ASN A 11 14.602 12.961 0.953 1.00 0.00 H new ATOM 157 N ASP A 12 11.407 13.978 1.643 1.00 0.00 N ATOM 158 CA ASP A 12 10.145 14.173 0.939 1.00 0.00 C ATOM 159 C ASP A 12 9.196 13.005 1.193 1.00 0.00 C ATOM 160 O ASP A 12 8.080 13.194 1.677 1.00 0.00 O ATOM 161 CB ASP A 12 10.392 14.329 -0.562 1.00 0.00 C ATOM 162 CG ASP A 12 9.269 15.070 -1.260 1.00 0.00 C ATOM 163 OD1 ASP A 12 9.525 15.667 -2.327 1.00 0.00 O ATOM 164 OD2 ASP A 12 8.134 15.053 -0.740 1.00 0.00 O ATOM 0 H ASP A 12 11.890 13.110 1.411 1.00 0.00 H new ATOM 0 HA ASP A 12 9.682 15.084 1.319 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.329 14.864 -0.719 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.508 13.343 -1.012 1.00 0.00 H new ATOM 169 N ILE A 13 9.647 11.800 0.861 1.00 0.00 N ATOM 170 CA ILE A 13 8.837 10.603 1.052 1.00 0.00 C ATOM 171 C ILE A 13 8.778 10.209 2.524 1.00 0.00 C ATOM 172 O ILE A 13 9.747 10.385 3.264 1.00 0.00 O ATOM 173 CB ILE A 13 9.385 9.417 0.236 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.409 8.240 0.289 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.753 9.002 0.758 1.00 0.00 C ATOM 176 CD1 ILE A 13 7.052 8.554 -0.301 1.00 0.00 C ATOM 0 H ILE A 13 10.568 11.627 0.459 1.00 0.00 H new ATOM 0 HA ILE A 13 7.833 10.841 0.702 1.00 0.00 H new ATOM 0 HB ILE A 13 9.494 9.728 -0.803 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.842 7.395 -0.246 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.282 7.930 1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.127 8.163 0.171 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.444 9.841 0.674 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.669 8.705 1.803 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.412 7.675 -0.230 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.598 9.379 0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.167 8.835 -1.348 1.00 0.00 H new ATOM 188 N HIS A 14 7.636 9.674 2.942 1.00 0.00 N ATOM 189 CA HIS A 14 7.451 9.252 4.326 1.00 0.00 C ATOM 190 C HIS A 14 7.743 7.763 4.484 1.00 0.00 C ATOM 191 O HIS A 14 7.632 6.993 3.529 1.00 0.00 O ATOM 192 CB HIS A 14 6.025 9.555 4.788 1.00 0.00 C ATOM 193 CG HIS A 14 5.812 10.987 5.174 1.00 0.00 C ATOM 194 ND1 HIS A 14 4.673 11.692 4.849 1.00 0.00 N ATOM 195 CD2 HIS A 14 6.600 11.845 5.863 1.00 0.00 C ATOM 196 CE1 HIS A 14 4.770 12.923 5.320 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.930 13.041 5.940 1.00 0.00 N ATOM 0 H HIS A 14 6.825 9.522 2.343 1.00 0.00 H new ATOM 0 HA HIS A 14 8.152 9.810 4.946 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.330 9.295 3.989 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.785 8.918 5.639 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.574 11.629 6.275 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.027 13.700 5.216 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.273 13.884 6.401 1.00 0.00 H new ATOM 205 N CYS A 15 8.119 7.364 5.695 1.00 0.00 N ATOM 206 CA CYS A 15 8.429 5.968 5.978 1.00 0.00 C ATOM 207 C CYS A 15 7.184 5.218 6.443 1.00 0.00 C ATOM 208 O CYS A 15 6.245 5.816 6.968 1.00 0.00 O ATOM 209 CB CYS A 15 9.523 5.872 7.043 1.00 0.00 C ATOM 210 SG CYS A 15 10.734 7.232 6.988 1.00 0.00 S ATOM 0 H CYS A 15 8.216 7.988 6.496 1.00 0.00 H new ATOM 0 HA CYS A 15 8.787 5.507 5.057 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.056 5.855 8.028 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.050 4.925 6.923 1.00 0.00 H new ATOM 215 N CYS A 16 7.184 3.903 6.248 1.00 0.00 N ATOM 216 CA CYS A 16 6.056 3.070 6.647 1.00 0.00 C ATOM 217 C CYS A 16 5.877 3.086 8.162 1.00 0.00 C ATOM 218 O CYS A 16 6.831 3.310 8.908 1.00 0.00 O ATOM 219 CB CYS A 16 6.259 1.634 6.161 1.00 0.00 C ATOM 220 SG CYS A 16 5.493 1.280 4.546 1.00 0.00 S ATOM 0 H CYS A 16 7.953 3.391 5.816 1.00 0.00 H new ATOM 0 HA CYS A 16 5.155 3.478 6.188 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.328 1.431 6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.849 0.949 6.903 1.00 0.00 H new ATOM 225 N SER A 17 4.649 2.845 8.610 1.00 0.00 N ATOM 226 CA SER A 17 4.344 2.835 10.036 1.00 0.00 C ATOM 227 C SER A 17 5.313 1.932 10.792 1.00 0.00 C ATOM 228 O SER A 17 5.305 0.713 10.623 1.00 0.00 O ATOM 229 CB SER A 17 2.906 2.367 10.268 1.00 0.00 C ATOM 230 OG SER A 17 1.981 3.216 9.610 1.00 0.00 O ATOM 0 H SER A 17 3.849 2.654 8.006 1.00 0.00 H new ATOM 0 HA SER A 17 4.453 3.852 10.413 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.789 1.346 9.905 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.693 2.351 11.337 1.00 0.00 H new ATOM 0 HG SER A 17 1.069 2.895 9.772 1.00 0.00 H new ATOM 236 N GLY A 18 6.149 2.540 11.629 1.00 0.00 N ATOM 237 CA GLY A 18 7.114 1.777 12.399 1.00 0.00 C ATOM 238 C GLY A 18 8.513 2.351 12.308 1.00 0.00 C ATOM 239 O GLY A 18 9.368 2.059 13.145 1.00 0.00 O ATOM 0 H GLY A 18 6.175 3.547 11.787 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.802 1.752 13.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.124 0.746 12.044 1.00 0.00 H new ATOM 243 N LEU A 19 8.750 3.169 11.288 1.00 0.00 N ATOM 244 CA LEU A 19 10.058 3.785 11.089 1.00 0.00 C ATOM 245 C LEU A 19 10.000 5.285 11.360 1.00 0.00 C ATOM 246 O LEU A 19 8.951 5.913 11.214 1.00 0.00 O ATOM 247 CB LEU A 19 10.551 3.531 9.663 1.00 0.00 C ATOM 248 CG LEU A 19 10.867 2.077 9.311 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.104 1.929 7.816 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.077 1.589 10.095 1.00 0.00 C ATOM 0 H LEU A 19 8.054 3.421 10.586 1.00 0.00 H new ATOM 0 HA LEU A 19 10.756 3.334 11.794 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.795 3.896 8.968 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.449 4.127 9.499 1.00 0.00 H new ATOM 0 HG LEU A 19 10.009 1.463 9.585 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.327 0.888 7.584 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.210 2.238 7.274 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.944 2.556 7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.287 0.552 9.832 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.941 2.207 9.852 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.870 1.657 11.163 1.00 0.00 H new ATOM 262 N LYS A 20 11.134 5.853 11.753 1.00 0.00 N ATOM 263 CA LYS A 20 11.215 7.280 12.042 1.00 0.00 C ATOM 264 C LYS A 20 11.912 8.026 10.908 1.00 0.00 C ATOM 265 O LYS A 20 12.800 7.485 10.249 1.00 0.00 O ATOM 266 CB LYS A 20 11.964 7.514 13.356 1.00 0.00 C ATOM 267 CG LYS A 20 11.086 7.379 14.588 1.00 0.00 C ATOM 268 CD LYS A 20 11.910 7.080 15.830 1.00 0.00 C ATOM 269 CE LYS A 20 11.965 8.279 16.764 1.00 0.00 C ATOM 270 NZ LYS A 20 12.866 9.346 16.245 1.00 0.00 N ATOM 0 H LYS A 20 12.011 5.347 11.879 1.00 0.00 H new ATOM 0 HA LYS A 20 10.199 7.664 12.136 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.787 6.803 13.427 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.404 8.511 13.341 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.523 8.300 14.737 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.359 6.582 14.432 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.481 6.227 16.356 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.922 6.798 15.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.961 8.683 16.895 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.310 7.958 17.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.876 10.146 16.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.829 8.968 16.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.522 9.670 15.319 1.00 0.00 H new ATOM 284 N CYS A 21 11.504 9.271 10.686 1.00 0.00 N ATOM 285 CA CYS A 21 12.089 10.092 9.633 1.00 0.00 C ATOM 286 C CYS A 21 13.202 10.976 10.188 1.00 0.00 C ATOM 287 O CYS A 21 12.949 12.075 10.681 1.00 0.00 O ATOM 288 CB CYS A 21 11.013 10.959 8.977 1.00 0.00 C ATOM 289 SG CYS A 21 11.670 12.247 7.868 1.00 0.00 S ATOM 0 H CYS A 21 10.770 9.734 11.222 1.00 0.00 H new ATOM 0 HA CYS A 21 12.517 9.427 8.883 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.339 10.316 8.411 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.419 11.435 9.757 1.00 0.00 H new ATOM 294 N ASP A 22 14.435 10.488 10.103 1.00 0.00 N ATOM 295 CA ASP A 22 15.588 11.234 10.595 1.00 0.00 C ATOM 296 C ASP A 22 15.716 12.573 9.876 1.00 0.00 C ATOM 297 O ASP A 22 16.190 12.638 8.742 1.00 0.00 O ATOM 298 CB ASP A 22 16.867 10.417 10.409 1.00 0.00 C ATOM 299 CG ASP A 22 17.912 10.730 11.461 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.650 9.804 11.859 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.993 11.901 11.887 1.00 0.00 O ATOM 0 H ASP A 22 14.662 9.580 9.698 1.00 0.00 H new ATOM 0 HA ASP A 22 15.439 11.426 11.658 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.625 9.355 10.446 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.281 10.615 9.420 1.00 0.00 H new ATOM 306 N SER A 23 15.288 13.640 10.544 1.00 0.00 N ATOM 307 CA SER A 23 15.350 14.978 9.967 1.00 0.00 C ATOM 308 C SER A 23 16.784 15.499 9.955 1.00 0.00 C ATOM 309 O SER A 23 17.089 16.496 9.301 1.00 0.00 O ATOM 310 CB SER A 23 14.453 15.937 10.753 1.00 0.00 C ATOM 311 OG SER A 23 14.063 17.041 9.954 1.00 0.00 O ATOM 0 H SER A 23 14.895 13.604 11.485 1.00 0.00 H new ATOM 0 HA SER A 23 14.995 14.920 8.938 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.567 15.407 11.103 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.982 16.293 11.637 1.00 0.00 H new ATOM 0 HG SER A 23 13.489 17.638 10.478 1.00 0.00 H new ATOM 317 N LYS A 24 17.660 14.816 10.683 1.00 0.00 N ATOM 318 CA LYS A 24 19.063 15.206 10.758 1.00 0.00 C ATOM 319 C LYS A 24 19.855 14.615 9.596 1.00 0.00 C ATOM 320 O LYS A 24 20.684 15.293 8.989 1.00 0.00 O ATOM 321 CB LYS A 24 19.671 14.751 12.087 1.00 0.00 C ATOM 322 CG LYS A 24 21.181 14.600 12.044 1.00 0.00 C ATOM 323 CD LYS A 24 21.746 14.258 13.413 1.00 0.00 C ATOM 324 CE LYS A 24 23.265 14.191 13.388 1.00 0.00 C ATOM 325 NZ LYS A 24 23.836 14.028 14.754 1.00 0.00 N ATOM 0 H LYS A 24 17.423 13.989 11.230 1.00 0.00 H new ATOM 0 HA LYS A 24 19.115 16.293 10.695 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.408 15.470 12.863 1.00 0.00 H new ATOM 0 HB3 LYS A 24 19.227 13.798 12.373 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.449 13.819 11.333 1.00 0.00 H new ATOM 0 HG3 LYS A 24 21.630 15.526 11.685 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.426 15.007 14.137 1.00 0.00 H new ATOM 0 HD3 LYS A 24 21.344 13.301 13.745 1.00 0.00 H new ATOM 0 HE2 LYS A 24 23.581 13.358 12.760 1.00 0.00 H new ATOM 0 HE3 LYS A 24 23.661 15.100 12.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 24.873 13.987 14.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 23.555 14.836 15.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 23.478 13.148 15.177 1.00 0.00 H new ATOM 339 N ARG A 25 19.592 13.349 9.291 1.00 0.00 N ATOM 340 CA ARG A 25 20.280 12.667 8.201 1.00 0.00 C ATOM 341 C ARG A 25 19.399 12.603 6.957 1.00 0.00 C ATOM 342 O ARG A 25 19.785 12.030 5.938 1.00 0.00 O ATOM 343 CB ARG A 25 20.682 11.254 8.628 1.00 0.00 C ATOM 344 CG ARG A 25 21.440 11.207 9.944 1.00 0.00 C ATOM 345 CD ARG A 25 22.100 9.854 10.159 1.00 0.00 C ATOM 346 NE ARG A 25 21.463 9.100 11.235 1.00 0.00 N ATOM 347 CZ ARG A 25 22.050 8.095 11.875 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.281 7.726 11.550 1.00 0.00 N ATOM 349 NH2 ARG A 25 21.405 7.456 12.844 1.00 0.00 N ATOM 0 H ARG A 25 18.908 12.775 9.783 1.00 0.00 H new ATOM 0 HA ARG A 25 21.178 13.236 7.960 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.785 10.641 8.713 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.299 10.810 7.847 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.199 11.989 9.956 1.00 0.00 H new ATOM 0 HG3 ARG A 25 20.756 11.414 10.767 1.00 0.00 H new ATOM 0 HD2 ARG A 25 22.054 9.277 9.235 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.155 9.998 10.392 1.00 0.00 H new ATOM 0 HE ARG A 25 20.516 9.359 11.510 1.00 0.00 H new ATOM 0 HH11 ARG A 25 23.780 8.214 10.807 1.00 0.00 H new ATOM 0 HH12 ARG A 25 23.729 6.954 12.043 1.00 0.00 H new ATOM 0 HH21 ARG A 25 20.458 7.737 13.098 1.00 0.00 H new ATOM 0 HH22 ARG A 25 21.857 6.684 13.335 1.00 0.00 H new ATOM 363 N LYS A 26 18.213 13.196 7.047 1.00 0.00 N ATOM 364 CA LYS A 26 17.276 13.208 5.930 1.00 0.00 C ATOM 365 C LYS A 26 17.043 11.796 5.400 1.00 0.00 C ATOM 366 O LYS A 26 17.021 11.573 4.190 1.00 0.00 O ATOM 367 CB LYS A 26 17.801 14.105 4.807 1.00 0.00 C ATOM 368 CG LYS A 26 18.053 15.539 5.242 1.00 0.00 C ATOM 369 CD LYS A 26 18.605 16.378 4.102 1.00 0.00 C ATOM 370 CE LYS A 26 19.439 17.540 4.620 1.00 0.00 C ATOM 371 NZ LYS A 26 20.868 17.419 4.219 1.00 0.00 N ATOM 0 H LYS A 26 17.878 13.675 7.883 1.00 0.00 H new ATOM 0 HA LYS A 26 16.326 13.604 6.289 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.729 13.683 4.420 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.083 14.104 3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.123 15.980 5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.755 15.549 6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.215 15.752 3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.782 16.760 3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.033 18.477 4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 26 19.369 17.581 5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 21.403 18.230 4.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 21.263 16.537 4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.937 17.405 3.181 1.00 0.00 H new ATOM 385 N VAL A 27 16.867 10.847 6.314 1.00 0.00 N ATOM 386 CA VAL A 27 16.633 9.458 5.939 1.00 0.00 C ATOM 387 C VAL A 27 15.784 8.742 6.983 1.00 0.00 C ATOM 388 O VAL A 27 15.620 9.226 8.104 1.00 0.00 O ATOM 389 CB VAL A 27 17.958 8.694 5.758 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.671 9.153 4.495 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.848 8.876 6.979 1.00 0.00 C ATOM 0 H VAL A 27 16.882 11.015 7.320 1.00 0.00 H new ATOM 0 HA VAL A 27 16.099 9.473 4.989 1.00 0.00 H new ATOM 0 HB VAL A 27 17.734 7.632 5.654 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.605 8.602 4.384 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.035 8.967 3.630 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.885 10.220 4.565 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.780 8.330 6.835 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.066 9.935 7.116 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.337 8.494 7.862 1.00 0.00 H new ATOM 401 N CYS A 28 15.248 7.585 6.610 1.00 0.00 N ATOM 402 CA CYS A 28 14.416 6.800 7.514 1.00 0.00 C ATOM 403 C CYS A 28 15.273 5.901 8.399 1.00 0.00 C ATOM 404 O CYS A 28 16.270 5.337 7.949 1.00 0.00 O ATOM 405 CB CYS A 28 13.421 5.953 6.718 1.00 0.00 C ATOM 406 SG CYS A 28 12.244 6.925 5.724 1.00 0.00 S ATOM 0 H CYS A 28 15.375 7.170 5.687 1.00 0.00 H new ATOM 0 HA CYS A 28 13.865 7.490 8.153 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.975 5.287 6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.862 5.323 7.410 1.00 0.00 H new ATOM 411 N VAL A 29 14.877 5.772 9.662 1.00 0.00 N ATOM 412 CA VAL A 29 15.607 4.940 10.611 1.00 0.00 C ATOM 413 C VAL A 29 14.653 4.118 11.470 1.00 0.00 C ATOM 414 O VAL A 29 13.437 4.305 11.419 1.00 0.00 O ATOM 415 CB VAL A 29 16.504 5.791 11.530 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.713 6.309 10.766 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.710 6.941 12.131 1.00 0.00 C ATOM 0 H VAL A 29 14.055 6.233 10.051 1.00 0.00 H new ATOM 0 HA VAL A 29 16.234 4.268 10.025 1.00 0.00 H new ATOM 0 HB VAL A 29 16.862 5.161 12.344 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.335 6.908 11.432 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.293 5.467 10.388 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.379 6.924 9.930 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.359 7.532 12.778 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.322 7.572 11.332 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.880 6.544 12.715 1.00 0.00 H new ATOM 427 N LYS A 30 15.211 3.208 12.260 1.00 0.00 N ATOM 428 CA LYS A 30 14.411 2.357 13.132 1.00 0.00 C ATOM 429 C LYS A 30 13.778 3.172 14.256 1.00 0.00 C ATOM 430 O LYS A 30 14.347 4.162 14.714 1.00 0.00 O ATOM 431 CB LYS A 30 15.275 1.240 13.722 1.00 0.00 C ATOM 432 CG LYS A 30 14.479 0.026 14.168 1.00 0.00 C ATOM 433 CD LYS A 30 15.381 -1.170 14.422 1.00 0.00 C ATOM 434 CE LYS A 30 15.581 -1.996 13.160 1.00 0.00 C ATOM 435 NZ LYS A 30 15.447 -3.455 13.425 1.00 0.00 N ATOM 0 H LYS A 30 16.216 3.041 12.314 1.00 0.00 H new ATOM 0 HA LYS A 30 13.614 1.914 12.534 1.00 0.00 H new ATOM 0 HB2 LYS A 30 16.009 0.929 12.979 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.830 1.633 14.574 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.927 0.266 15.077 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.743 -0.228 13.405 1.00 0.00 H new ATOM 0 HD2 LYS A 30 16.348 -0.826 14.790 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.947 -1.795 15.202 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.850 -1.695 12.409 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.568 -1.791 12.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.590 -3.983 12.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.161 -3.748 14.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.497 -3.654 13.797 1.00 0.00 H new ATOM 449 N GLY A 31 12.597 2.747 14.696 1.00 0.00 N ATOM 450 CA GLY A 31 11.908 3.449 15.763 1.00 0.00 C ATOM 451 C GLY A 31 11.382 2.509 16.830 1.00 0.00 C ATOM 452 O GLY A 31 10.173 2.408 17.037 1.00 0.00 O ATOM 0 H GLY A 31 12.106 1.930 14.333 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.588 4.168 16.220 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.078 4.018 15.343 1.00 0.00 H new TER 456 GLY A 31