USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0299 USER MOD Single : A 6 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.121) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0.624 K(o=0.62,f=-0.038) USER MOD Single : A 14 HIS : no HD1:sc= -0.137 K(o=-0.14,f=-0.74) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0485 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -28:sc= 0.0484 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.0671) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= -0.0163 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.466 2.039 0.136 1.00 0.00 N ATOM 2 CA GLY A 1 2.041 1.134 -0.842 1.00 0.00 C ATOM 3 C GLY A 1 3.511 1.410 -1.093 1.00 0.00 C ATOM 4 O GLY A 1 3.861 2.373 -1.776 1.00 0.00 O ATOM 0 H1 GLY A 1 0.461 1.810 0.272 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.970 1.939 1.040 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.555 3.018 -0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.921 0.107 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.493 1.221 -1.780 1.00 0.00 H new ATOM 8 N TYR A 2 4.373 0.565 -0.539 1.00 0.00 N ATOM 9 CA TYR A 2 5.813 0.725 -0.702 1.00 0.00 C ATOM 10 C TYR A 2 6.272 2.084 -0.183 1.00 0.00 C ATOM 11 O TYR A 2 6.259 3.077 -0.911 1.00 0.00 O ATOM 12 CB TYR A 2 6.200 0.572 -2.174 1.00 0.00 C ATOM 13 CG TYR A 2 7.677 0.763 -2.435 1.00 0.00 C ATOM 14 CD1 TYR A 2 8.139 1.857 -3.157 1.00 0.00 C ATOM 15 CD2 TYR A 2 8.611 -0.150 -1.960 1.00 0.00 C ATOM 16 CE1 TYR A 2 9.488 2.035 -3.398 1.00 0.00 C ATOM 17 CE2 TYR A 2 9.961 0.021 -2.195 1.00 0.00 C ATOM 18 CZ TYR A 2 10.395 1.115 -2.914 1.00 0.00 C ATOM 19 OH TYR A 2 11.739 1.289 -3.152 1.00 0.00 O ATOM 0 H TYR A 2 4.100 -0.238 0.027 1.00 0.00 H new ATOM 0 HA TYR A 2 6.308 -0.052 -0.120 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.904 -0.419 -2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.639 1.295 -2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 2 7.432 2.580 -3.536 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.275 -1.008 -1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.830 2.890 -3.962 1.00 0.00 H new ATOM 0 HE2 TYR A 2 10.673 -0.698 -1.818 1.00 0.00 H new ATOM 0 HH TYR A 2 12.242 0.554 -2.743 1.00 0.00 H new ATOM 29 N CYS A 3 6.679 2.121 1.081 1.00 0.00 N ATOM 30 CA CYS A 3 7.143 3.356 1.701 1.00 0.00 C ATOM 31 C CYS A 3 8.668 3.408 1.734 1.00 0.00 C ATOM 32 O CYS A 3 9.341 2.558 1.152 1.00 0.00 O ATOM 33 CB CYS A 3 6.587 3.480 3.120 1.00 0.00 C ATOM 34 SG CYS A 3 5.025 2.581 3.388 1.00 0.00 S ATOM 0 H CYS A 3 6.697 1.308 1.697 1.00 0.00 H new ATOM 0 HA CYS A 3 6.781 4.192 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.332 3.110 3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.430 4.535 3.346 1.00 0.00 H new ATOM 39 N ALA A 4 9.205 4.412 2.419 1.00 0.00 N ATOM 40 CA ALA A 4 10.650 4.575 2.530 1.00 0.00 C ATOM 41 C ALA A 4 11.198 3.802 3.725 1.00 0.00 C ATOM 42 O ALA A 4 10.970 4.174 4.876 1.00 0.00 O ATOM 43 CB ALA A 4 11.008 6.049 2.643 1.00 0.00 C ATOM 0 H ALA A 4 8.662 5.125 2.906 1.00 0.00 H new ATOM 0 HA ALA A 4 11.107 4.170 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.090 6.155 2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.658 6.578 1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.534 6.472 3.529 1.00 0.00 H new ATOM 49 N THR A 5 11.922 2.723 3.444 1.00 0.00 N ATOM 50 CA THR A 5 12.502 1.896 4.495 1.00 0.00 C ATOM 51 C THR A 5 13.830 2.470 4.976 1.00 0.00 C ATOM 52 O THR A 5 14.341 3.438 4.412 1.00 0.00 O ATOM 53 CB THR A 5 12.724 0.450 4.014 1.00 0.00 C ATOM 54 OG1 THR A 5 13.184 0.449 2.658 1.00 0.00 O ATOM 55 CG2 THR A 5 11.440 -0.359 4.120 1.00 0.00 C ATOM 0 H THR A 5 12.121 2.401 2.497 1.00 0.00 H new ATOM 0 HA THR A 5 11.791 1.890 5.321 1.00 0.00 H new ATOM 0 HB THR A 5 13.478 -0.010 4.653 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.324 -0.474 2.361 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.622 -1.377 3.775 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.109 -0.382 5.158 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.668 0.101 3.503 1.00 0.00 H new ATOM 63 N LYS A 6 14.387 1.865 6.020 1.00 0.00 N ATOM 64 CA LYS A 6 15.658 2.314 6.576 1.00 0.00 C ATOM 65 C LYS A 6 16.687 2.536 5.472 1.00 0.00 C ATOM 66 O LYS A 6 16.861 1.693 4.593 1.00 0.00 O ATOM 67 CB LYS A 6 16.188 1.289 7.582 1.00 0.00 C ATOM 68 CG LYS A 6 17.521 1.676 8.199 1.00 0.00 C ATOM 69 CD LYS A 6 18.687 1.100 7.413 1.00 0.00 C ATOM 70 CE LYS A 6 19.157 -0.222 8.002 1.00 0.00 C ATOM 71 NZ LYS A 6 18.476 -1.384 7.368 1.00 0.00 N ATOM 0 H LYS A 6 13.978 1.062 6.498 1.00 0.00 H new ATOM 0 HA LYS A 6 15.488 3.262 7.086 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.453 1.159 8.377 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.294 0.325 7.084 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.605 2.762 8.234 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.564 1.320 9.228 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.390 0.952 6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 6 19.512 1.812 7.410 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.235 -0.316 7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.966 -0.230 9.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.939 -2.265 7.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.477 -1.401 7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.536 -1.299 6.333 1.00 0.00 H new ATOM 85 N GLY A 7 17.367 3.678 5.524 1.00 0.00 N ATOM 86 CA GLY A 7 18.371 3.989 4.523 1.00 0.00 C ATOM 87 C GLY A 7 17.830 4.867 3.413 1.00 0.00 C ATOM 88 O GLY A 7 18.589 5.553 2.728 1.00 0.00 O ATOM 0 H GLY A 7 17.240 4.392 6.241 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.213 4.490 5.001 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.753 3.062 4.095 1.00 0.00 H new ATOM 92 N ILE A 8 16.513 4.846 3.232 1.00 0.00 N ATOM 93 CA ILE A 8 15.872 5.645 2.196 1.00 0.00 C ATOM 94 C ILE A 8 15.597 7.063 2.687 1.00 0.00 C ATOM 95 O ILE A 8 15.038 7.261 3.766 1.00 0.00 O ATOM 96 CB ILE A 8 14.548 5.009 1.733 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.750 3.523 1.427 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.009 5.738 0.511 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.692 3.267 0.271 1.00 0.00 C ATOM 0 H ILE A 8 15.870 4.284 3.790 1.00 0.00 H new ATOM 0 HA ILE A 8 16.562 5.682 1.353 1.00 0.00 H new ATOM 0 HB ILE A 8 13.818 5.099 2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.136 3.026 2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.783 3.071 1.204 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.073 5.277 0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.832 6.784 0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.735 5.676 -0.299 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.788 2.193 0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.297 3.735 -0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.671 3.689 0.499 1.00 0.00 H new ATOM 111 N LYS A 9 15.993 8.047 1.887 1.00 0.00 N ATOM 112 CA LYS A 9 15.787 9.447 2.237 1.00 0.00 C ATOM 113 C LYS A 9 14.333 9.705 2.617 1.00 0.00 C ATOM 114 O LYS A 9 13.414 9.151 2.013 1.00 0.00 O ATOM 115 CB LYS A 9 16.187 10.350 1.067 1.00 0.00 C ATOM 116 CG LYS A 9 17.609 10.125 0.584 1.00 0.00 C ATOM 117 CD LYS A 9 18.528 11.260 1.006 1.00 0.00 C ATOM 118 CE LYS A 9 19.965 11.000 0.582 1.00 0.00 C ATOM 119 NZ LYS A 9 20.932 11.338 1.662 1.00 0.00 N ATOM 0 H LYS A 9 16.459 7.901 0.991 1.00 0.00 H new ATOM 0 HA LYS A 9 16.415 9.677 3.098 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.500 10.182 0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.075 11.392 1.368 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.985 9.183 0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.615 10.035 -0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.181 12.194 0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.483 11.383 2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.079 9.951 0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.193 11.588 -0.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.900 11.147 1.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.842 12.345 1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.731 10.759 2.502 1.00 0.00 H new ATOM 133 N CYS A 10 14.130 10.550 3.623 1.00 0.00 N ATOM 134 CA CYS A 10 12.788 10.883 4.084 1.00 0.00 C ATOM 135 C CYS A 10 12.540 12.386 3.998 1.00 0.00 C ATOM 136 O CYS A 10 11.584 12.902 4.576 1.00 0.00 O ATOM 137 CB CYS A 10 12.587 10.404 5.523 1.00 0.00 C ATOM 138 SG CYS A 10 13.240 11.544 6.785 1.00 0.00 S ATOM 0 H CYS A 10 14.879 11.017 4.135 1.00 0.00 H new ATOM 0 HA CYS A 10 12.073 10.377 3.436 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.522 10.255 5.700 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.068 9.433 5.642 1.00 0.00 H new ATOM 143 N ASN A 11 13.408 13.082 3.271 1.00 0.00 N ATOM 144 CA ASN A 11 13.283 14.526 3.109 1.00 0.00 C ATOM 145 C ASN A 11 11.958 14.887 2.445 1.00 0.00 C ATOM 146 O ASN A 11 11.493 16.023 2.541 1.00 0.00 O ATOM 147 CB ASN A 11 14.447 15.069 2.276 1.00 0.00 C ATOM 148 CG ASN A 11 14.425 16.582 2.168 1.00 0.00 C ATOM 149 OD1 ASN A 11 14.932 17.285 3.042 1.00 0.00 O ATOM 150 ND2 ASN A 11 13.834 17.089 1.092 1.00 0.00 N ATOM 0 H ASN A 11 14.205 12.670 2.785 1.00 0.00 H new ATOM 0 HA ASN A 11 13.309 14.981 4.099 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.389 14.753 2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.408 14.636 1.277 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.787 18.100 0.965 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.427 16.467 0.393 1.00 0.00 H new ATOM 157 N ASP A 12 11.354 13.913 1.774 1.00 0.00 N ATOM 158 CA ASP A 12 10.081 14.126 1.096 1.00 0.00 C ATOM 159 C ASP A 12 9.147 12.939 1.308 1.00 0.00 C ATOM 160 O ASP A 12 8.018 13.100 1.771 1.00 0.00 O ATOM 161 CB ASP A 12 10.307 14.353 -0.400 1.00 0.00 C ATOM 162 CG ASP A 12 10.581 15.807 -0.729 1.00 0.00 C ATOM 163 OD1 ASP A 12 11.714 16.269 -0.477 1.00 0.00 O ATOM 164 OD2 ASP A 12 9.664 16.483 -1.241 1.00 0.00 O ATOM 0 H ASP A 12 11.726 12.967 1.685 1.00 0.00 H new ATOM 0 HA ASP A 12 9.614 15.013 1.523 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.146 13.743 -0.734 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.429 14.018 -0.952 1.00 0.00 H new ATOM 169 N ILE A 13 9.625 11.748 0.964 1.00 0.00 N ATOM 170 CA ILE A 13 8.833 10.534 1.116 1.00 0.00 C ATOM 171 C ILE A 13 8.751 10.110 2.579 1.00 0.00 C ATOM 172 O ILE A 13 9.702 10.286 3.341 1.00 0.00 O ATOM 173 CB ILE A 13 9.416 9.373 0.289 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.450 8.187 0.281 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.771 8.956 0.843 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.436 7.427 -1.026 1.00 0.00 C ATOM 0 H ILE A 13 10.557 11.598 0.578 1.00 0.00 H new ATOM 0 HA ILE A 13 7.832 10.763 0.750 1.00 0.00 H new ATOM 0 HB ILE A 13 9.553 9.712 -0.738 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.720 7.504 1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.443 8.547 0.493 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.170 8.135 0.248 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.457 9.802 0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.657 8.633 1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.729 6.600 -0.959 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.136 8.096 -1.833 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.433 7.036 -1.230 1.00 0.00 H new ATOM 188 N HIS A 14 7.610 9.550 2.964 1.00 0.00 N ATOM 189 CA HIS A 14 7.404 9.098 4.336 1.00 0.00 C ATOM 190 C HIS A 14 7.716 7.611 4.470 1.00 0.00 C ATOM 191 O HIS A 14 7.625 6.856 3.501 1.00 0.00 O ATOM 192 CB HIS A 14 5.966 9.371 4.775 1.00 0.00 C ATOM 193 CG HIS A 14 4.941 8.661 3.946 1.00 0.00 C ATOM 194 ND1 HIS A 14 4.619 7.332 4.124 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.163 9.102 2.931 1.00 0.00 C ATOM 196 CE1 HIS A 14 3.688 6.986 3.253 1.00 0.00 C ATOM 197 NE2 HIS A 14 3.393 8.042 2.517 1.00 0.00 N ATOM 0 H HIS A 14 6.813 9.398 2.346 1.00 0.00 H new ATOM 0 HA HIS A 14 8.084 9.654 4.982 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.850 9.071 5.817 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.778 10.444 4.729 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.150 10.102 2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.244 6.006 3.159 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.706 8.067 1.764 1.00 0.00 H new ATOM 205 N CYS A 15 8.085 7.195 5.678 1.00 0.00 N ATOM 206 CA CYS A 15 8.411 5.799 5.940 1.00 0.00 C ATOM 207 C CYS A 15 7.172 5.023 6.378 1.00 0.00 C ATOM 208 O CYS A 15 6.221 5.599 6.906 1.00 0.00 O ATOM 209 CB CYS A 15 9.495 5.700 7.015 1.00 0.00 C ATOM 210 SG CYS A 15 10.690 7.075 6.994 1.00 0.00 S ATOM 0 H CYS A 15 8.165 7.806 6.491 1.00 0.00 H new ATOM 0 HA CYS A 15 8.784 5.360 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.018 5.662 7.994 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.035 4.762 6.887 1.00 0.00 H new ATOM 215 N CYS A 16 7.192 3.713 6.156 1.00 0.00 N ATOM 216 CA CYS A 16 6.071 2.858 6.527 1.00 0.00 C ATOM 217 C CYS A 16 5.867 2.854 8.040 1.00 0.00 C ATOM 218 O CYS A 16 6.802 3.098 8.803 1.00 0.00 O ATOM 219 CB CYS A 16 6.306 1.430 6.030 1.00 0.00 C ATOM 220 SG CYS A 16 5.572 1.080 4.400 1.00 0.00 S ATOM 0 H CYS A 16 7.972 3.221 5.721 1.00 0.00 H new ATOM 0 HA CYS A 16 5.172 3.256 6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.379 1.246 5.980 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.896 0.731 6.759 1.00 0.00 H new ATOM 225 N SER A 17 4.639 2.577 8.465 1.00 0.00 N ATOM 226 CA SER A 17 4.310 2.545 9.885 1.00 0.00 C ATOM 227 C SER A 17 5.291 1.662 10.650 1.00 0.00 C ATOM 228 O SER A 17 5.305 0.443 10.485 1.00 0.00 O ATOM 229 CB SER A 17 2.882 2.036 10.089 1.00 0.00 C ATOM 230 OG SER A 17 2.022 2.507 9.066 1.00 0.00 O ATOM 0 H SER A 17 3.855 2.371 7.846 1.00 0.00 H new ATOM 0 HA SER A 17 4.384 3.561 10.272 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.879 0.946 10.098 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.511 2.364 11.060 1.00 0.00 H new ATOM 0 HG SER A 17 1.116 2.167 9.218 1.00 0.00 H new ATOM 236 N GLY A 18 6.112 2.287 11.489 1.00 0.00 N ATOM 237 CA GLY A 18 7.085 1.544 12.267 1.00 0.00 C ATOM 238 C GLY A 18 8.472 2.152 12.194 1.00 0.00 C ATOM 239 O GLY A 18 9.332 1.857 13.025 1.00 0.00 O ATOM 0 H GLY A 18 6.120 3.295 11.643 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.762 1.507 13.307 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.123 0.515 11.909 1.00 0.00 H new ATOM 243 N LEU A 19 8.692 3.001 11.196 1.00 0.00 N ATOM 244 CA LEU A 19 9.985 3.651 11.016 1.00 0.00 C ATOM 245 C LEU A 19 9.883 5.150 11.280 1.00 0.00 C ATOM 246 O LEU A 19 8.810 5.741 11.158 1.00 0.00 O ATOM 247 CB LEU A 19 10.508 3.406 9.599 1.00 0.00 C ATOM 248 CG LEU A 19 10.854 1.957 9.253 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.117 1.814 7.762 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.058 1.490 10.057 1.00 0.00 C ATOM 0 H LEU A 19 7.992 3.255 10.499 1.00 0.00 H new ATOM 0 HA LEU A 19 10.683 3.221 11.734 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.759 3.759 8.890 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.399 4.017 9.451 1.00 0.00 H new ATOM 0 HG LEU A 19 10.003 1.327 9.513 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.362 0.777 7.534 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.227 2.108 7.206 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.951 2.455 7.477 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.290 0.457 9.798 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.916 2.123 9.829 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.832 1.555 11.121 1.00 0.00 H new ATOM 262 N LYS A 20 11.007 5.760 11.641 1.00 0.00 N ATOM 263 CA LYS A 20 11.046 7.190 11.920 1.00 0.00 C ATOM 264 C LYS A 20 11.771 7.942 10.808 1.00 0.00 C ATOM 265 O LYS A 20 12.681 7.407 10.174 1.00 0.00 O ATOM 266 CB LYS A 20 11.737 7.451 13.260 1.00 0.00 C ATOM 267 CG LYS A 20 10.792 7.416 14.449 1.00 0.00 C ATOM 268 CD LYS A 20 11.152 8.474 15.478 1.00 0.00 C ATOM 269 CE LYS A 20 9.996 8.741 16.430 1.00 0.00 C ATOM 270 NZ LYS A 20 9.778 10.199 16.642 1.00 0.00 N ATOM 0 H LYS A 20 11.904 5.285 11.747 1.00 0.00 H new ATOM 0 HA LYS A 20 10.019 7.552 11.971 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.520 6.707 13.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.226 8.425 13.224 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.769 7.573 14.107 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.825 6.430 14.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.024 8.150 16.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.428 9.398 14.970 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.086 8.292 16.032 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.196 8.261 17.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.982 10.339 17.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.637 10.623 17.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.562 10.654 15.732 1.00 0.00 H new ATOM 284 N CYS A 21 11.363 9.185 10.576 1.00 0.00 N ATOM 285 CA CYS A 21 11.974 10.010 9.541 1.00 0.00 C ATOM 286 C CYS A 21 13.064 10.901 10.129 1.00 0.00 C ATOM 287 O CYS A 21 12.791 12.003 10.606 1.00 0.00 O ATOM 288 CB CYS A 21 10.912 10.872 8.854 1.00 0.00 C ATOM 289 SG CYS A 21 11.593 12.158 7.759 1.00 0.00 S ATOM 0 H CYS A 21 10.611 9.643 11.091 1.00 0.00 H new ATOM 0 HA CYS A 21 12.428 9.348 8.804 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.255 10.225 8.272 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.297 11.348 9.617 1.00 0.00 H new ATOM 294 N ASP A 22 14.300 10.416 10.092 1.00 0.00 N ATOM 295 CA ASP A 22 15.433 11.167 10.619 1.00 0.00 C ATOM 296 C ASP A 22 15.575 12.509 9.906 1.00 0.00 C ATOM 297 O ASP A 22 16.079 12.577 8.786 1.00 0.00 O ATOM 298 CB ASP A 22 16.723 10.358 10.471 1.00 0.00 C ATOM 299 CG ASP A 22 17.739 10.686 11.548 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.569 9.809 11.866 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.703 11.819 12.071 1.00 0.00 O ATOM 0 H ASP A 22 14.543 9.505 9.702 1.00 0.00 H new ATOM 0 HA ASP A 22 15.251 11.355 11.677 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.488 9.294 10.509 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.160 10.553 9.492 1.00 0.00 H new ATOM 306 N SER A 23 15.125 13.573 10.564 1.00 0.00 N ATOM 307 CA SER A 23 15.197 14.912 9.991 1.00 0.00 C ATOM 308 C SER A 23 16.629 15.438 10.019 1.00 0.00 C ATOM 309 O SER A 23 16.948 16.438 9.375 1.00 0.00 O ATOM 310 CB SER A 23 14.276 15.866 10.754 1.00 0.00 C ATOM 311 OG SER A 23 14.059 17.060 10.022 1.00 0.00 O ATOM 0 H SER A 23 14.707 13.534 11.494 1.00 0.00 H new ATOM 0 HA SER A 23 14.869 14.855 8.953 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.322 15.377 10.949 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.716 16.104 11.722 1.00 0.00 H new ATOM 0 HG SER A 23 14.835 17.240 9.451 1.00 0.00 H new ATOM 317 N LYS A 24 17.488 14.758 10.770 1.00 0.00 N ATOM 318 CA LYS A 24 18.887 15.154 10.883 1.00 0.00 C ATOM 319 C LYS A 24 19.711 14.572 9.739 1.00 0.00 C ATOM 320 O LYS A 24 20.550 15.257 9.155 1.00 0.00 O ATOM 321 CB LYS A 24 19.461 14.696 12.225 1.00 0.00 C ATOM 322 CG LYS A 24 18.886 15.438 13.418 1.00 0.00 C ATOM 323 CD LYS A 24 19.545 16.795 13.602 1.00 0.00 C ATOM 324 CE LYS A 24 20.238 16.901 14.952 1.00 0.00 C ATOM 325 NZ LYS A 24 21.496 17.693 14.869 1.00 0.00 N ATOM 0 H LYS A 24 17.240 13.929 11.310 1.00 0.00 H new ATOM 0 HA LYS A 24 18.937 16.241 10.826 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.272 13.629 12.346 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.543 14.829 12.212 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.812 15.569 13.283 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.023 14.841 14.319 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.271 16.959 12.806 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.794 17.580 13.515 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.563 17.365 15.671 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.462 15.901 15.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.938 17.742 15.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 22.150 17.236 14.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.279 18.655 14.538 1.00 0.00 H new ATOM 339 N ARG A 25 19.465 13.304 9.425 1.00 0.00 N ATOM 340 CA ARG A 25 20.185 12.630 8.351 1.00 0.00 C ATOM 341 C ARG A 25 19.335 12.563 7.085 1.00 0.00 C ATOM 342 O ARG A 25 19.750 11.994 6.075 1.00 0.00 O ATOM 343 CB ARG A 25 20.586 11.219 8.784 1.00 0.00 C ATOM 344 CG ARG A 25 21.562 11.194 9.950 1.00 0.00 C ATOM 345 CD ARG A 25 22.261 9.848 10.062 1.00 0.00 C ATOM 346 NE ARG A 25 23.533 9.830 9.345 1.00 0.00 N ATOM 347 CZ ARG A 25 24.185 8.716 9.032 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.687 7.535 9.371 1.00 0.00 N ATOM 349 NH2 ARG A 25 25.338 8.782 8.378 1.00 0.00 N ATOM 0 H ARG A 25 18.773 12.723 9.899 1.00 0.00 H new ATOM 0 HA ARG A 25 21.085 13.205 8.134 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.689 10.664 9.060 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.033 10.701 7.936 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.305 11.981 9.821 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.029 11.407 10.877 1.00 0.00 H new ATOM 0 HD2 ARG A 25 22.434 9.616 11.113 1.00 0.00 H new ATOM 0 HD3 ARG A 25 21.611 9.068 9.666 1.00 0.00 H new ATOM 0 HE ARG A 25 23.943 10.722 9.069 1.00 0.00 H new ATOM 0 HH11 ARG A 25 22.801 7.480 9.873 1.00 0.00 H new ATOM 0 HH12 ARG A 25 24.190 6.681 9.129 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.724 9.689 8.115 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.838 7.926 8.138 1.00 0.00 H new ATOM 363 N LYS A 26 18.143 13.146 7.148 1.00 0.00 N ATOM 364 CA LYS A 26 17.234 13.154 6.008 1.00 0.00 C ATOM 365 C LYS A 26 17.024 11.743 5.470 1.00 0.00 C ATOM 366 O LYS A 26 17.036 11.521 4.259 1.00 0.00 O ATOM 367 CB LYS A 26 17.780 14.058 4.900 1.00 0.00 C ATOM 368 CG LYS A 26 17.896 15.517 5.307 1.00 0.00 C ATOM 369 CD LYS A 26 18.236 16.402 4.120 1.00 0.00 C ATOM 370 CE LYS A 26 19.739 16.591 3.978 1.00 0.00 C ATOM 371 NZ LYS A 26 20.336 15.603 3.038 1.00 0.00 N ATOM 0 H LYS A 26 17.784 13.619 7.977 1.00 0.00 H new ATOM 0 HA LYS A 26 16.273 13.542 6.344 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.762 13.695 4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.130 13.983 4.028 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.957 15.847 5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.665 15.622 6.072 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.836 15.959 3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.756 17.373 4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.946 17.601 3.623 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.211 16.493 4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 21.279 15.326 3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.726 14.762 2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.420 16.030 2.093 1.00 0.00 H new ATOM 385 N VAL A 27 16.831 10.791 6.377 1.00 0.00 N ATOM 386 CA VAL A 27 16.615 9.401 5.993 1.00 0.00 C ATOM 387 C VAL A 27 15.747 8.677 7.015 1.00 0.00 C ATOM 388 O VAL A 27 15.552 9.157 8.132 1.00 0.00 O ATOM 389 CB VAL A 27 17.950 8.647 5.843 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.699 9.128 4.610 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.800 8.815 7.093 1.00 0.00 C ATOM 0 H VAL A 27 16.820 10.957 7.383 1.00 0.00 H new ATOM 0 HA VAL A 27 16.103 9.414 5.031 1.00 0.00 H new ATOM 0 HB VAL A 27 17.736 7.586 5.717 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.639 8.584 4.520 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.091 8.950 3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.904 10.195 4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.739 8.276 6.969 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.007 9.873 7.253 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.263 8.417 7.954 1.00 0.00 H new ATOM 401 N CYS A 28 15.227 7.517 6.626 1.00 0.00 N ATOM 402 CA CYS A 28 14.379 6.725 7.508 1.00 0.00 C ATOM 403 C CYS A 28 15.221 5.833 8.416 1.00 0.00 C ATOM 404 O CYS A 28 16.214 5.249 7.983 1.00 0.00 O ATOM 405 CB CYS A 28 13.413 5.868 6.687 1.00 0.00 C ATOM 406 SG CYS A 28 12.202 6.829 5.723 1.00 0.00 S ATOM 0 H CYS A 28 15.379 7.105 5.705 1.00 0.00 H new ATOM 0 HA CYS A 28 13.806 7.411 8.132 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.989 5.242 6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.877 5.198 7.359 1.00 0.00 H new ATOM 411 N VAL A 29 14.816 5.732 9.678 1.00 0.00 N ATOM 412 CA VAL A 29 15.532 4.911 10.647 1.00 0.00 C ATOM 413 C VAL A 29 14.565 4.080 11.484 1.00 0.00 C ATOM 414 O VAL A 29 13.351 4.281 11.432 1.00 0.00 O ATOM 415 CB VAL A 29 16.394 5.775 11.587 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.521 6.443 10.813 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.535 6.811 12.296 1.00 0.00 C ATOM 0 H VAL A 29 13.996 6.209 10.053 1.00 0.00 H new ATOM 0 HA VAL A 29 16.182 4.245 10.079 1.00 0.00 H new ATOM 0 HB VAL A 29 16.838 5.127 12.343 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.120 7.049 11.493 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.151 5.680 10.357 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.100 7.079 10.034 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.160 7.412 12.956 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.061 7.457 11.557 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.768 6.307 12.883 1.00 0.00 H new ATOM 427 N LYS A 30 15.111 3.146 12.254 1.00 0.00 N ATOM 428 CA LYS A 30 14.298 2.284 13.105 1.00 0.00 C ATOM 429 C LYS A 30 13.899 3.005 14.388 1.00 0.00 C ATOM 430 O LYS A 30 14.719 3.196 15.285 1.00 0.00 O ATOM 431 CB LYS A 30 15.062 1.002 13.444 1.00 0.00 C ATOM 432 CG LYS A 30 14.247 0.004 14.250 1.00 0.00 C ATOM 433 CD LYS A 30 14.765 -1.413 14.070 1.00 0.00 C ATOM 434 CE LYS A 30 16.060 -1.635 14.836 1.00 0.00 C ATOM 435 NZ LYS A 30 15.836 -1.660 16.308 1.00 0.00 N ATOM 0 H LYS A 30 16.114 2.966 12.307 1.00 0.00 H new ATOM 0 HA LYS A 30 13.391 2.026 12.558 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.389 0.528 12.518 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.960 1.262 14.004 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.281 0.273 15.306 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.203 0.053 13.942 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.012 -2.123 14.413 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.930 -1.609 13.011 1.00 0.00 H new ATOM 0 HE2 LYS A 30 16.511 -2.576 14.521 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.768 -0.844 14.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.673 -2.059 16.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.674 -0.692 16.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.005 -2.247 16.523 1.00 0.00 H new ATOM 449 N GLY A 31 12.633 3.404 14.468 1.00 0.00 N ATOM 450 CA GLY A 31 12.148 4.099 15.646 1.00 0.00 C ATOM 451 C GLY A 31 13.003 5.298 16.006 1.00 0.00 C ATOM 452 O GLY A 31 12.802 5.921 17.048 1.00 0.00 O ATOM 0 H GLY A 31 11.935 3.258 13.738 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.123 4.426 15.474 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.125 3.407 16.488 1.00 0.00 H new TER 456 GLY A 31