USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0 (180deg=-0.0266) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -2.11! C(o=-2.1!,f=-2.9!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -87:sc= 1.25 USER MOD Single : A 16 SER OG : rot 39:sc= 0.0526 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.869 K(o=-0.87,f=-0.26) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.949 7.262 13.549 1.00 0.00 N ATOM 2 CA MET A 1 4.601 6.996 12.277 1.00 0.00 C ATOM 3 C MET A 1 4.237 5.605 11.755 1.00 0.00 C ATOM 4 O MET A 1 3.874 5.451 10.590 1.00 0.00 O ATOM 5 CB MET A 1 6.118 7.096 12.450 1.00 0.00 C ATOM 6 CG MET A 1 6.598 8.536 12.256 1.00 0.00 C ATOM 7 SD MET A 1 8.143 8.786 13.115 1.00 0.00 S ATOM 8 CE MET A 1 8.030 10.535 13.452 1.00 0.00 C ATOM 0 H1 MET A 1 4.129 8.246 13.832 1.00 0.00 H new ATOM 0 H2 MET A 1 2.925 7.111 13.452 1.00 0.00 H new ATOM 0 H3 MET A 1 4.326 6.619 14.274 1.00 0.00 H new ATOM 0 HA MET A 1 4.260 7.736 11.553 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.398 6.746 13.444 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.613 6.444 11.731 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.725 8.746 11.194 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.847 9.232 12.631 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.921 10.860 13.989 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.952 11.082 12.513 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.148 10.732 14.061 1.00 0.00 H new ATOM 18 N ASP A 2 4.347 4.627 12.643 1.00 0.00 N ATOM 19 CA ASP A 2 4.034 3.254 12.286 1.00 0.00 C ATOM 20 C ASP A 2 2.525 3.118 12.075 1.00 0.00 C ATOM 21 O ASP A 2 2.078 2.297 11.275 1.00 0.00 O ATOM 22 CB ASP A 2 4.445 2.288 13.399 1.00 0.00 C ATOM 23 CG ASP A 2 4.498 0.815 12.990 1.00 0.00 C ATOM 24 OD1 ASP A 2 3.586 0.400 12.244 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.450 0.137 13.434 1.00 0.00 O ATOM 0 H ASP A 2 4.648 4.759 13.608 1.00 0.00 H new ATOM 0 HA ASP A 2 4.581 3.009 11.376 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.427 2.582 13.770 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.746 2.394 14.228 1.00 0.00 H new ATOM 30 N LYS A 3 1.781 3.935 12.805 1.00 0.00 N ATOM 31 CA LYS A 3 0.332 3.916 12.708 1.00 0.00 C ATOM 32 C LYS A 3 -0.103 4.706 11.471 1.00 0.00 C ATOM 33 O LYS A 3 -1.053 4.325 10.790 1.00 0.00 O ATOM 34 CB LYS A 3 -0.299 4.416 14.009 1.00 0.00 C ATOM 35 CG LYS A 3 -1.690 3.811 14.212 1.00 0.00 C ATOM 36 CD LYS A 3 -1.643 2.652 15.210 1.00 0.00 C ATOM 37 CE LYS A 3 -1.943 3.138 16.629 1.00 0.00 C ATOM 38 NZ LYS A 3 -3.393 3.052 16.911 1.00 0.00 N ATOM 0 H LYS A 3 2.155 4.615 13.467 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.027 2.895 12.578 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.341 4.155 14.852 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.371 5.503 13.988 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.375 4.578 14.572 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.080 3.458 13.257 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.367 1.890 14.922 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.659 2.183 15.183 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.390 2.536 17.350 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.604 4.167 16.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.579 3.386 17.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.914 3.645 16.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.707 2.065 16.819 1.00 0.00 H new ATOM 52 N VAL A 4 0.615 5.790 11.219 1.00 0.00 N ATOM 53 CA VAL A 4 0.316 6.637 10.076 1.00 0.00 C ATOM 54 C VAL A 4 0.773 5.937 8.795 1.00 0.00 C ATOM 55 O VAL A 4 0.148 6.083 7.746 1.00 0.00 O ATOM 56 CB VAL A 4 0.952 8.015 10.264 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.639 8.930 9.079 1.00 0.00 C ATOM 58 CG2 VAL A 4 0.503 8.651 11.582 1.00 0.00 C ATOM 0 H VAL A 4 1.403 6.102 11.786 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.759 6.800 9.992 1.00 0.00 H new ATOM 0 HB VAL A 4 2.033 7.882 10.307 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.103 9.903 9.238 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.031 8.487 8.164 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.440 9.053 8.989 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.970 9.630 11.691 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.581 8.764 11.581 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.800 8.013 12.414 1.00 0.00 H new ATOM 68 N GLN A 5 1.861 5.191 8.922 1.00 0.00 N ATOM 69 CA GLN A 5 2.410 4.468 7.788 1.00 0.00 C ATOM 70 C GLN A 5 1.626 3.175 7.552 1.00 0.00 C ATOM 71 O GLN A 5 1.757 2.548 6.502 1.00 0.00 O ATOM 72 CB GLN A 5 3.898 4.177 7.991 1.00 0.00 C ATOM 73 CG GLN A 5 4.100 2.907 8.820 1.00 0.00 C ATOM 74 CD GLN A 5 5.570 2.732 9.206 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.409 3.584 8.961 1.00 0.00 O ATOM 76 NE2 GLN A 5 5.835 1.583 9.821 1.00 0.00 N ATOM 0 H GLN A 5 2.377 5.072 9.794 1.00 0.00 H new ATOM 0 HA GLN A 5 2.314 5.095 6.902 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.386 4.065 7.023 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.372 5.021 8.491 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.487 2.955 9.720 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.764 2.040 8.251 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.086 0.913 9.995 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.788 1.372 10.118 1.00 0.00 H new ATOM 85 N TYR A 6 0.827 2.816 8.547 1.00 0.00 N ATOM 86 CA TYR A 6 0.022 1.610 8.461 1.00 0.00 C ATOM 87 C TYR A 6 -1.230 1.846 7.614 1.00 0.00 C ATOM 88 O TYR A 6 -1.701 0.939 6.929 1.00 0.00 O ATOM 89 CB TYR A 6 -0.401 1.282 9.894 1.00 0.00 C ATOM 90 CG TYR A 6 -1.427 0.152 9.997 1.00 0.00 C ATOM 91 CD1 TYR A 6 -2.721 0.352 9.562 1.00 0.00 C ATOM 92 CD2 TYR A 6 -1.058 -1.069 10.526 1.00 0.00 C ATOM 93 CE1 TYR A 6 -3.687 -0.712 9.659 1.00 0.00 C ATOM 94 CE2 TYR A 6 -2.023 -2.133 10.623 1.00 0.00 C ATOM 95 CZ TYR A 6 -3.290 -1.902 10.185 1.00 0.00 C ATOM 96 OH TYR A 6 -4.202 -2.907 10.276 1.00 0.00 O ATOM 0 H TYR A 6 0.720 3.339 9.416 1.00 0.00 H new ATOM 0 HA TYR A 6 0.589 0.803 7.997 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.484 1.009 10.470 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.816 2.179 10.354 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.010 1.307 9.148 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.045 -1.226 10.867 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.703 -0.568 9.322 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.747 -3.093 11.034 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.779 -3.698 10.670 1.00 0.00 H new ATOM 106 N LEU A 7 -1.735 3.068 7.688 1.00 0.00 N ATOM 107 CA LEU A 7 -2.923 3.435 6.937 1.00 0.00 C ATOM 108 C LEU A 7 -2.546 3.654 5.470 1.00 0.00 C ATOM 109 O LEU A 7 -3.220 3.154 4.571 1.00 0.00 O ATOM 110 CB LEU A 7 -3.614 4.639 7.581 1.00 0.00 C ATOM 111 CG LEU A 7 -4.902 4.340 8.350 1.00 0.00 C ATOM 112 CD1 LEU A 7 -4.603 4.003 9.812 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.898 5.495 8.221 1.00 0.00 C ATOM 0 H LEU A 7 -1.343 3.818 8.257 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.654 2.627 6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.909 5.116 8.263 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.841 5.364 6.799 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.368 3.461 7.906 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.536 3.795 10.336 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.957 3.126 9.859 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.102 4.848 10.285 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.805 5.257 8.777 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.454 6.405 8.624 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.146 5.646 7.170 1.00 0.00 H new ATOM 125 N THR A 8 -1.471 4.403 5.274 1.00 0.00 N ATOM 126 CA THR A 8 -0.997 4.694 3.932 1.00 0.00 C ATOM 127 C THR A 8 -0.607 3.402 3.212 1.00 0.00 C ATOM 128 O THR A 8 -0.596 3.351 1.983 1.00 0.00 O ATOM 129 CB THR A 8 0.153 5.698 4.044 1.00 0.00 C ATOM 130 OG1 THR A 8 0.331 6.173 2.713 1.00 0.00 O ATOM 131 CG2 THR A 8 1.486 5.026 4.382 1.00 0.00 C ATOM 0 H THR A 8 -0.915 4.817 6.022 1.00 0.00 H new ATOM 0 HA THR A 8 -1.782 5.143 3.324 1.00 0.00 H new ATOM 0 HB THR A 8 -0.085 6.438 4.808 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.057 6.830 2.695 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.268 5.782 4.450 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.400 4.507 5.336 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.741 4.310 3.601 1.00 0.00 H new ATOM 139 N ARG A 9 -0.297 2.389 4.007 1.00 0.00 N ATOM 140 CA ARG A 9 0.092 1.100 3.461 1.00 0.00 C ATOM 141 C ARG A 9 -1.133 0.362 2.918 1.00 0.00 C ATOM 142 O ARG A 9 -1.032 -0.383 1.945 1.00 0.00 O ATOM 143 CB ARG A 9 0.772 0.234 4.524 1.00 0.00 C ATOM 144 CG ARG A 9 1.583 -0.891 3.878 1.00 0.00 C ATOM 145 CD ARG A 9 2.984 -0.976 4.486 1.00 0.00 C ATOM 146 NE ARG A 9 4.003 -0.689 3.452 1.00 0.00 N ATOM 147 CZ ARG A 9 5.286 -1.067 3.536 1.00 0.00 C ATOM 148 NH1 ARG A 9 5.714 -1.750 4.607 1.00 0.00 N ATOM 149 NH2 ARG A 9 6.140 -0.763 2.550 1.00 0.00 N ATOM 0 H ARG A 9 -0.307 2.435 5.026 1.00 0.00 H new ATOM 0 HA ARG A 9 0.799 1.282 2.651 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.427 0.853 5.138 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.019 -0.191 5.188 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.066 -1.841 4.013 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.659 -0.719 2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.077 -0.265 5.307 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.148 -1.969 4.904 1.00 0.00 H new ATOM 0 HE ARG A 9 3.711 -0.171 2.623 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.063 -1.982 5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.690 -2.038 4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.814 -0.244 1.735 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.116 -1.051 2.614 1.00 0.00 H new ATOM 163 N SER A 10 -2.262 0.595 3.571 1.00 0.00 N ATOM 164 CA SER A 10 -3.505 -0.039 3.167 1.00 0.00 C ATOM 165 C SER A 10 -3.916 0.455 1.778 1.00 0.00 C ATOM 166 O SER A 10 -4.645 -0.230 1.062 1.00 0.00 O ATOM 167 CB SER A 10 -4.619 0.237 4.179 1.00 0.00 C ATOM 168 OG SER A 10 -5.089 1.580 4.103 1.00 0.00 O ATOM 0 H SER A 10 -2.342 1.214 4.377 1.00 0.00 H new ATOM 0 HA SER A 10 -3.343 -1.116 3.130 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.448 -0.448 4.001 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.252 0.038 5.186 1.00 0.00 H new ATOM 0 HG SER A 10 -4.537 2.153 4.675 1.00 0.00 H new ATOM 174 N ALA A 11 -3.431 1.640 1.439 1.00 0.00 N ATOM 175 CA ALA A 11 -3.739 2.234 0.149 1.00 0.00 C ATOM 176 C ALA A 11 -2.612 1.916 -0.836 1.00 0.00 C ATOM 177 O ALA A 11 -2.828 1.896 -2.047 1.00 0.00 O ATOM 178 CB ALA A 11 -3.958 3.738 0.318 1.00 0.00 C ATOM 0 H ALA A 11 -2.827 2.205 2.035 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.660 1.814 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.189 4.183 -0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.788 3.910 1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.054 4.194 0.721 1.00 0.00 H new ATOM 184 N ILE A 12 -1.434 1.675 -0.280 1.00 0.00 N ATOM 185 CA ILE A 12 -0.272 1.360 -1.093 1.00 0.00 C ATOM 186 C ILE A 12 -0.328 -0.113 -1.505 1.00 0.00 C ATOM 187 O ILE A 12 0.091 -0.470 -2.605 1.00 0.00 O ATOM 188 CB ILE A 12 1.015 1.745 -0.363 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.182 3.265 -0.311 1.00 0.00 C ATOM 190 CG2 ILE A 12 2.229 1.056 -0.989 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.237 3.666 0.723 1.00 0.00 C ATOM 0 H ILE A 12 -1.259 1.692 0.725 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.278 1.949 -2.010 1.00 0.00 H new ATOM 0 HB ILE A 12 0.941 1.393 0.666 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.472 3.636 -1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.228 3.731 -0.062 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.131 1.348 -0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.104 -0.025 -0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.318 1.354 -2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.336 4.751 0.740 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.933 3.314 1.709 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.195 3.218 0.458 1.00 0.00 H new ATOM 203 N ARG A 13 -0.850 -0.928 -0.599 1.00 0.00 N ATOM 204 CA ARG A 13 -0.966 -2.354 -0.854 1.00 0.00 C ATOM 205 C ARG A 13 -1.969 -2.611 -1.981 1.00 0.00 C ATOM 206 O ARG A 13 -1.712 -3.419 -2.873 1.00 0.00 O ATOM 207 CB ARG A 13 -1.417 -3.103 0.401 1.00 0.00 C ATOM 208 CG ARG A 13 -2.884 -2.807 0.719 1.00 0.00 C ATOM 209 CD ARG A 13 -3.281 -3.398 2.073 1.00 0.00 C ATOM 210 NE ARG A 13 -3.658 -4.821 1.914 1.00 0.00 N ATOM 211 CZ ARG A 13 -4.835 -5.236 1.425 1.00 0.00 C ATOM 212 NH1 ARG A 13 -5.756 -4.340 1.046 1.00 0.00 N ATOM 213 NH2 ARG A 13 -5.090 -6.547 1.317 1.00 0.00 N ATOM 0 H ARG A 13 -1.197 -0.628 0.312 1.00 0.00 H new ATOM 0 HA ARG A 13 0.018 -2.720 -1.147 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.282 -4.175 0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.792 -2.813 1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.048 -1.729 0.726 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.520 -3.221 -0.063 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.452 -3.309 2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.116 -2.837 2.493 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.980 -5.530 2.194 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.561 -3.342 1.130 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.652 -4.656 0.674 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.389 -7.229 1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.985 -6.863 0.945 1.00 0.00 H new ATOM 227 N ARG A 14 -3.090 -1.910 -1.904 1.00 0.00 N ATOM 228 CA ARG A 14 -4.132 -2.053 -2.906 1.00 0.00 C ATOM 229 C ARG A 14 -3.782 -1.242 -4.156 1.00 0.00 C ATOM 230 O ARG A 14 -4.330 -1.483 -5.230 1.00 0.00 O ATOM 231 CB ARG A 14 -5.485 -1.584 -2.365 1.00 0.00 C ATOM 232 CG ARG A 14 -5.467 -0.083 -2.071 1.00 0.00 C ATOM 233 CD ARG A 14 -6.748 0.589 -2.568 1.00 0.00 C ATOM 234 NE ARG A 14 -7.571 1.024 -1.417 1.00 0.00 N ATOM 235 CZ ARG A 14 -8.869 1.344 -1.500 1.00 0.00 C ATOM 236 NH1 ARG A 14 -9.501 1.281 -2.680 1.00 0.00 N ATOM 237 NH2 ARG A 14 -9.536 1.728 -0.403 1.00 0.00 N ATOM 0 H ARG A 14 -3.300 -1.241 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.202 -3.110 -3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.268 -1.807 -3.090 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.727 -2.134 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.359 0.080 -0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.602 0.375 -2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.500 1.447 -3.193 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.315 -0.104 -3.189 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.121 1.084 -0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.994 0.989 -3.515 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.489 1.525 -2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.055 1.777 0.495 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.524 1.972 -0.466 1.00 0.00 H new ATOM 251 N ALA A 15 -2.870 -0.298 -3.973 1.00 0.00 N ATOM 252 CA ALA A 15 -2.440 0.549 -5.072 1.00 0.00 C ATOM 253 C ALA A 15 -1.268 -0.117 -5.796 1.00 0.00 C ATOM 254 O ALA A 15 -1.128 0.015 -7.011 1.00 0.00 O ATOM 255 CB ALA A 15 -2.082 1.937 -4.537 1.00 0.00 C ATOM 0 H ALA A 15 -2.417 -0.101 -3.080 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.245 0.676 -5.796 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.759 2.573 -5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.956 2.379 -4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.275 1.849 -3.809 1.00 0.00 H new ATOM 261 N SER A 16 -0.456 -0.818 -5.019 1.00 0.00 N ATOM 262 CA SER A 16 0.699 -1.506 -5.570 1.00 0.00 C ATOM 263 C SER A 16 0.278 -2.859 -6.145 1.00 0.00 C ATOM 264 O SER A 16 1.079 -3.545 -6.778 1.00 0.00 O ATOM 265 CB SER A 16 1.786 -1.694 -4.510 1.00 0.00 C ATOM 266 OG SER A 16 3.060 -1.954 -5.092 1.00 0.00 O ATOM 0 H SER A 16 -0.575 -0.924 -4.012 1.00 0.00 H new ATOM 0 HA SER A 16 1.113 -0.892 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.846 -0.799 -3.890 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.512 -2.519 -3.853 1.00 0.00 H new ATOM 0 HG SER A 16 3.175 -1.398 -5.891 1.00 0.00 H new ATOM 272 N THR A 17 -0.979 -3.204 -5.904 1.00 0.00 N ATOM 273 CA THR A 17 -1.516 -4.463 -6.389 1.00 0.00 C ATOM 274 C THR A 17 -2.629 -4.211 -7.409 1.00 0.00 C ATOM 275 O THR A 17 -3.771 -4.614 -7.199 1.00 0.00 O ATOM 276 CB THR A 17 -1.975 -5.279 -5.179 1.00 0.00 C ATOM 277 OG1 THR A 17 -2.232 -6.576 -5.712 1.00 0.00 O ATOM 278 CG2 THR A 17 -3.333 -4.820 -4.644 1.00 0.00 C ATOM 0 H THR A 17 -1.641 -2.632 -5.379 1.00 0.00 H new ATOM 0 HA THR A 17 -0.757 -5.039 -6.919 1.00 0.00 H new ATOM 0 HB THR A 17 -1.229 -5.205 -4.387 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.533 -7.171 -4.994 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.612 -5.432 -3.786 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.270 -3.775 -4.340 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.086 -4.925 -5.425 1.00 0.00 H new ATOM 286 N ILE A 18 -2.255 -3.545 -8.492 1.00 0.00 N ATOM 287 CA ILE A 18 -3.207 -3.234 -9.545 1.00 0.00 C ATOM 288 C ILE A 18 -2.457 -3.046 -10.865 1.00 0.00 C ATOM 289 O ILE A 18 -2.864 -3.579 -11.896 1.00 0.00 O ATOM 290 CB ILE A 18 -4.068 -2.032 -9.150 1.00 0.00 C ATOM 291 CG1 ILE A 18 -3.224 -0.951 -8.473 1.00 0.00 C ATOM 292 CG2 ILE A 18 -5.249 -2.466 -8.280 1.00 0.00 C ATOM 293 CD1 ILE A 18 -3.383 0.395 -9.183 1.00 0.00 C ATOM 0 H ILE A 18 -1.306 -3.212 -8.663 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.902 -4.062 -9.688 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.481 -1.595 -10.059 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -3.522 -0.853 -7.429 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.175 -1.247 -8.479 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -5.845 -1.593 -8.013 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.868 -3.172 -8.833 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -4.877 -2.942 -7.373 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.772 1.145 -8.681 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -3.061 0.300 -10.220 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.429 0.700 -9.154 1.00 0.00 H new ATOM 305 N GLU A 19 -1.374 -2.286 -10.791 1.00 0.00 N ATOM 306 CA GLU A 19 -0.563 -2.022 -11.967 1.00 0.00 C ATOM 307 C GLU A 19 0.884 -1.736 -11.561 1.00 0.00 C ATOM 308 O GLU A 19 1.274 -0.579 -11.413 1.00 0.00 O ATOM 309 CB GLU A 19 -1.142 -0.864 -12.783 1.00 0.00 C ATOM 310 CG GLU A 19 -1.006 -1.129 -14.284 1.00 0.00 C ATOM 311 CD GLU A 19 -0.770 0.174 -15.051 1.00 0.00 C ATOM 312 OE1 GLU A 19 0.284 0.797 -14.799 1.00 0.00 O ATOM 313 OE2 GLU A 19 -1.648 0.516 -15.872 1.00 0.00 O ATOM 0 H GLU A 19 -1.039 -1.845 -9.934 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.574 -2.910 -12.599 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.193 -0.725 -12.528 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.626 0.061 -12.525 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.178 -1.815 -14.462 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.909 -1.615 -14.654 1.00 0.00 H new ATOM 320 N MET A 20 1.641 -2.811 -11.394 1.00 0.00 N ATOM 321 CA MET A 20 3.037 -2.691 -11.008 1.00 0.00 C ATOM 322 C MET A 20 3.814 -3.960 -11.361 1.00 0.00 C ATOM 323 O MET A 20 3.221 -5.014 -11.585 1.00 0.00 O ATOM 324 CB MET A 20 3.130 -2.436 -9.502 1.00 0.00 C ATOM 325 CG MET A 20 3.163 -0.937 -9.200 1.00 0.00 C ATOM 326 SD MET A 20 4.495 -0.571 -8.070 1.00 0.00 S ATOM 327 CE MET A 20 4.567 1.205 -8.240 1.00 0.00 C ATOM 0 H MET A 20 1.314 -3.769 -11.519 1.00 0.00 H new ATOM 0 HA MET A 20 3.476 -1.856 -11.554 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.278 -2.893 -8.999 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.027 -2.910 -9.104 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.294 -0.374 -10.124 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.212 -0.624 -8.768 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.353 1.601 -7.597 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.783 1.463 -9.277 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.609 1.637 -7.950 1.00 0.00 H new ATOM 337 N PRO A 21 5.166 -3.814 -11.400 1.00 0.00 N ATOM 338 CA PRO A 21 6.031 -4.936 -11.722 1.00 0.00 C ATOM 339 C PRO A 21 6.136 -5.904 -10.542 1.00 0.00 C ATOM 340 O PRO A 21 6.329 -5.481 -9.403 1.00 0.00 O ATOM 341 CB PRO A 21 7.364 -4.310 -12.097 1.00 0.00 C ATOM 342 CG PRO A 21 7.338 -2.901 -11.526 1.00 0.00 C ATOM 343 CD PRO A 21 5.903 -2.581 -11.140 1.00 0.00 C ATOM 0 HA PRO A 21 5.646 -5.542 -12.542 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.194 -4.883 -11.685 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.496 -4.291 -13.179 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.992 -2.829 -10.657 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.704 -2.184 -12.261 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.830 -2.290 -10.092 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.510 -1.753 -11.729 1.00 0.00 H new ATOM 351 N GLN A 22 6.003 -7.184 -10.854 1.00 0.00 N ATOM 352 CA GLN A 22 6.080 -8.216 -9.834 1.00 0.00 C ATOM 353 C GLN A 22 7.169 -9.231 -10.186 1.00 0.00 C ATOM 354 O GLN A 22 6.869 -10.349 -10.602 1.00 0.00 O ATOM 355 CB GLN A 22 4.727 -8.906 -9.648 1.00 0.00 C ATOM 356 CG GLN A 22 3.984 -8.339 -8.437 1.00 0.00 C ATOM 357 CD GLN A 22 4.229 -9.195 -7.193 1.00 0.00 C ATOM 358 OE1 GLN A 22 3.432 -10.041 -6.823 1.00 0.00 O ATOM 359 NE2 GLN A 22 5.374 -8.929 -6.571 1.00 0.00 N ATOM 0 H GLN A 22 5.842 -7.531 -11.800 1.00 0.00 H new ATOM 0 HA GLN A 22 6.343 -7.744 -8.887 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.122 -8.775 -10.545 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.876 -9.978 -9.518 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.313 -7.317 -8.250 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.916 -8.296 -8.649 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.996 -8.207 -6.935 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.630 -9.447 -5.730 1.00 0.00 H new ATOM 368 N GLN A 23 8.411 -8.805 -10.007 1.00 0.00 N ATOM 369 CA GLN A 23 9.546 -9.662 -10.301 1.00 0.00 C ATOM 370 C GLN A 23 10.856 -8.925 -10.015 1.00 0.00 C ATOM 371 O GLN A 23 11.539 -8.485 -10.939 1.00 0.00 O ATOM 372 CB GLN A 23 9.499 -10.157 -11.748 1.00 0.00 C ATOM 373 CG GLN A 23 9.833 -11.648 -11.828 1.00 0.00 C ATOM 374 CD GLN A 23 8.568 -12.501 -11.700 1.00 0.00 C ATOM 375 OE1 GLN A 23 7.960 -12.906 -12.677 1.00 0.00 O ATOM 376 NE2 GLN A 23 8.208 -12.748 -10.444 1.00 0.00 N ATOM 0 H GLN A 23 8.656 -7.877 -9.662 1.00 0.00 H new ATOM 0 HA GLN A 23 9.495 -10.536 -9.651 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.508 -9.980 -12.165 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.205 -9.589 -12.354 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.327 -11.863 -12.776 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.535 -11.910 -11.036 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.763 -12.378 -9.672 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.377 -13.308 -10.252 1.00 0.00 H new ATOM 385 N ALA A 24 11.168 -8.814 -8.732 1.00 0.00 N ATOM 386 CA ALA A 24 12.384 -8.138 -8.314 1.00 0.00 C ATOM 387 C ALA A 24 12.230 -6.633 -8.542 1.00 0.00 C ATOM 388 O ALA A 24 12.276 -5.850 -7.595 1.00 0.00 O ATOM 389 CB ALA A 24 13.579 -8.723 -9.068 1.00 0.00 C ATOM 0 H ALA A 24 10.600 -9.181 -7.969 1.00 0.00 H new ATOM 0 HA ALA A 24 12.563 -8.293 -7.250 1.00 0.00 H new ATOM 0 HB1 ALA A 24 14.491 -8.215 -8.754 1.00 0.00 H new ATOM 0 HB2 ALA A 24 13.662 -9.787 -8.848 1.00 0.00 H new ATOM 0 HB3 ALA A 24 13.437 -8.584 -10.140 1.00 0.00 H new ATOM 395 N CYS A 25 12.051 -6.273 -9.805 1.00 0.00 N ATOM 396 CA CYS A 25 11.890 -4.876 -10.169 1.00 0.00 C ATOM 397 C CYS A 25 10.864 -4.790 -11.302 1.00 0.00 C ATOM 398 O CYS A 25 10.939 -3.898 -12.145 1.00 0.00 O ATOM 399 CB CYS A 25 13.224 -4.235 -10.558 1.00 0.00 C ATOM 400 SG CYS A 25 13.133 -2.421 -10.340 1.00 0.00 S ATOM 0 H CYS A 25 12.014 -6.925 -10.589 1.00 0.00 H new ATOM 0 HA CYS A 25 11.529 -4.313 -9.309 1.00 0.00 H new ATOM 0 HB2 CYS A 25 14.026 -4.644 -9.944 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.463 -4.474 -11.594 1.00 0.00 H new ATOM 0 HG CYS A 25 14.271 -1.887 -10.671 1.00 0.00 H new TER 406 CYS A 25