USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.0266 (180deg=-0.534) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0583 (180deg=-0.505) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= -0.0449 (180deg=-0.541) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 67:sc= 1.26 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.286 -4.165 -11.145 1.00 1.00 N ATOM 2 CA MET A 1 -5.086 -3.237 -10.298 1.00 1.00 C ATOM 3 C MET A 1 -4.142 -2.479 -9.366 1.00 1.00 C ATOM 4 O MET A 1 -4.070 -2.767 -8.170 1.00 1.00 O ATOM 5 CB MET A 1 -6.118 -4.058 -9.493 1.00 1.00 C ATOM 6 CG MET A 1 -7.109 -3.138 -8.745 1.00 1.00 C ATOM 7 SD MET A 1 -8.210 -2.329 -9.941 1.00 1.00 S ATOM 8 CE MET A 1 -9.532 -1.868 -8.791 1.00 1.00 C ATOM 0 H1 MET A 1 -4.920 -4.686 -11.784 1.00 1.00 H new ATOM 0 H2 MET A 1 -3.601 -3.620 -11.706 1.00 1.00 H new ATOM 0 H3 MET A 1 -3.777 -4.838 -10.537 1.00 1.00 H new ATOM 0 HA MET A 1 -5.620 -2.515 -10.915 1.00 1.00 H new ATOM 0 HB2 MET A 1 -6.667 -4.716 -10.167 1.00 1.00 H new ATOM 0 HB3 MET A 1 -5.599 -4.696 -8.777 1.00 1.00 H new ATOM 0 HG2 MET A 1 -7.694 -3.720 -8.032 1.00 1.00 H new ATOM 0 HG3 MET A 1 -6.563 -2.388 -8.172 1.00 1.00 H new ATOM 0 HE1 MET A 1 -10.322 -1.350 -9.334 1.00 1.00 H new ATOM 0 HE2 MET A 1 -9.940 -2.766 -8.326 1.00 1.00 H new ATOM 0 HE3 MET A 1 -9.130 -1.211 -8.020 1.00 1.00 H new ATOM 20 N LYS A 2 -3.415 -1.513 -9.926 1.00 1.00 N ATOM 21 CA LYS A 2 -2.469 -0.716 -9.145 1.00 1.00 C ATOM 22 C LYS A 2 -3.184 0.042 -8.021 1.00 1.00 C ATOM 23 O LYS A 2 -4.286 0.558 -8.207 1.00 1.00 O ATOM 24 CB LYS A 2 -1.728 0.270 -10.074 1.00 1.00 C ATOM 25 CG LYS A 2 -2.733 1.169 -10.817 1.00 1.00 C ATOM 26 CD LYS A 2 -1.979 2.106 -11.776 1.00 1.00 C ATOM 27 CE LYS A 2 -2.979 2.972 -12.550 1.00 1.00 C ATOM 28 NZ LYS A 2 -3.765 3.799 -11.591 1.00 1.00 N ATOM 0 H LYS A 2 -3.462 -1.264 -10.914 1.00 1.00 H new ATOM 0 HA LYS A 2 -1.745 -1.389 -8.685 1.00 1.00 H new ATOM 0 HB2 LYS A 2 -1.044 0.885 -9.490 1.00 1.00 H new ATOM 0 HB3 LYS A 2 -1.124 -0.283 -10.794 1.00 1.00 H new ATOM 0 HG2 LYS A 2 -3.441 0.556 -11.374 1.00 1.00 H new ATOM 0 HG3 LYS A 2 -3.311 1.754 -10.101 1.00 1.00 H new ATOM 0 HD2 LYS A 2 -1.293 2.740 -11.215 1.00 1.00 H new ATOM 0 HD3 LYS A 2 -1.376 1.521 -12.471 1.00 1.00 H new ATOM 0 HE2 LYS A 2 -2.451 3.615 -13.254 1.00 1.00 H new ATOM 0 HE3 LYS A 2 -3.647 2.340 -13.135 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 -4.185 4.607 -12.093 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 -4.521 3.220 -11.172 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 -3.138 4.147 -10.838 1.00 1.00 H new ATOM 42 N PHE A 3 -2.540 0.102 -6.854 1.00 1.00 N ATOM 43 CA PHE A 3 -3.095 0.793 -5.696 1.00 1.00 C ATOM 44 C PHE A 3 -3.113 2.301 -5.941 1.00 1.00 C ATOM 45 O PHE A 3 -2.321 2.826 -6.723 1.00 1.00 O ATOM 46 CB PHE A 3 -2.248 0.467 -4.454 1.00 1.00 C ATOM 47 CG PHE A 3 -0.786 0.813 -4.733 1.00 1.00 C ATOM 48 CD1 PHE A 3 -0.306 2.111 -4.486 1.00 1.00 C ATOM 49 CD2 PHE A 3 0.089 -0.161 -5.247 1.00 1.00 C ATOM 50 CE1 PHE A 3 1.031 2.429 -4.746 1.00 1.00 C ATOM 51 CE2 PHE A 3 1.426 0.162 -5.507 1.00 1.00 C ATOM 52 CZ PHE A 3 1.897 1.455 -5.257 1.00 1.00 C ATOM 0 H PHE A 3 -1.628 -0.324 -6.689 1.00 1.00 H new ATOM 0 HA PHE A 3 -4.119 0.458 -5.532 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -2.610 1.032 -3.595 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -2.342 -0.590 -4.203 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -0.972 2.865 -4.094 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -0.272 -1.160 -5.441 1.00 1.00 H new ATOM 0 HE1 PHE A 3 1.396 3.427 -4.552 1.00 1.00 H new ATOM 0 HE2 PHE A 3 2.095 -0.589 -5.901 1.00 1.00 H new ATOM 0 HZ PHE A 3 2.929 1.702 -5.458 1.00 1.00 H new ATOM 62 N TYR A 4 -4.031 2.984 -5.265 1.00 1.00 N ATOM 63 CA TYR A 4 -4.168 4.435 -5.408 1.00 1.00 C ATOM 64 C TYR A 4 -2.925 5.148 -4.874 1.00 1.00 C ATOM 65 O TYR A 4 -2.391 4.799 -3.824 1.00 1.00 O ATOM 66 CB TYR A 4 -5.419 4.916 -4.649 1.00 1.00 C ATOM 67 CG TYR A 4 -6.667 4.352 -5.326 1.00 1.00 C ATOM 68 CD1 TYR A 4 -7.055 4.861 -6.576 1.00 1.00 C ATOM 69 CD2 TYR A 4 -7.424 3.325 -4.728 1.00 1.00 C ATOM 70 CE1 TYR A 4 -8.186 4.354 -7.222 1.00 1.00 C ATOM 71 CE2 TYR A 4 -8.556 2.821 -5.379 1.00 1.00 C ATOM 72 CZ TYR A 4 -8.936 3.336 -6.624 1.00 1.00 C ATOM 73 OH TYR A 4 -10.053 2.836 -7.264 1.00 1.00 O ATOM 0 H TYR A 4 -4.691 2.560 -4.613 1.00 1.00 H new ATOM 0 HA TYR A 4 -4.274 4.674 -6.466 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -5.376 4.590 -3.610 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.457 6.005 -4.640 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -6.477 5.647 -7.040 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -7.131 2.927 -3.768 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -8.481 4.748 -8.183 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -9.137 2.034 -4.920 1.00 1.00 H new ATOM 0 HH TYR A 4 -10.458 2.133 -6.714 1.00 1.00 H new ATOM 83 N THR A 5 -2.487 6.156 -5.619 1.00 1.00 N ATOM 84 CA THR A 5 -1.312 6.940 -5.258 1.00 1.00 C ATOM 85 C THR A 5 -1.548 7.676 -3.949 1.00 1.00 C ATOM 86 O THR A 5 -0.656 8.340 -3.420 1.00 1.00 O ATOM 87 CB THR A 5 -1.020 7.960 -6.369 1.00 1.00 C ATOM 88 OG1 THR A 5 -2.028 8.962 -6.355 1.00 1.00 O ATOM 89 CG2 THR A 5 -1.018 7.266 -7.743 1.00 1.00 C ATOM 0 H THR A 5 -2.934 6.452 -6.487 1.00 1.00 H new ATOM 0 HA THR A 5 -0.463 6.268 -5.137 1.00 1.00 H new ATOM 0 HB THR A 5 -0.041 8.407 -6.195 1.00 1.00 H new ATOM 0 HG1 THR A 5 -1.847 9.618 -7.061 1.00 1.00 H new ATOM 0 HG21 THR A 5 -0.810 8.000 -8.521 1.00 1.00 H new ATOM 0 HG22 THR A 5 -0.250 6.493 -7.759 1.00 1.00 H new ATOM 0 HG23 THR A 5 -1.993 6.813 -7.923 1.00 1.00 H new ATOM 97 N ILE A 6 -2.772 7.553 -3.445 1.00 1.00 N ATOM 98 CA ILE A 6 -3.201 8.195 -2.200 1.00 1.00 C ATOM 99 C ILE A 6 -3.244 7.150 -1.080 1.00 1.00 C ATOM 100 O ILE A 6 -3.700 6.029 -1.289 1.00 1.00 O ATOM 101 CB ILE A 6 -4.614 8.818 -2.411 1.00 1.00 C ATOM 102 CG1 ILE A 6 -4.633 9.736 -3.701 1.00 1.00 C ATOM 103 CG2 ILE A 6 -5.001 9.649 -1.161 1.00 1.00 C ATOM 104 CD1 ILE A 6 -5.114 8.957 -4.945 1.00 1.00 C ATOM 0 H ILE A 6 -3.504 7.000 -3.891 1.00 1.00 H new ATOM 0 HA ILE A 6 -2.500 8.982 -1.922 1.00 1.00 H new ATOM 0 HB ILE A 6 -5.337 8.015 -2.553 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -5.287 10.591 -3.531 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -3.633 10.131 -3.882 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -5.989 10.086 -1.306 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -5.016 9.002 -0.284 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -4.271 10.445 -1.013 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -5.114 9.619 -5.811 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -4.444 8.117 -5.130 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -6.124 8.584 -4.773 1.00 1.00 H new ATOM 116 N LYS A 7 -2.760 7.521 0.105 1.00 1.00 N ATOM 117 CA LYS A 7 -2.753 6.610 1.258 1.00 1.00 C ATOM 118 C LYS A 7 -4.145 6.559 1.898 1.00 1.00 C ATOM 119 O LYS A 7 -4.275 6.393 3.110 1.00 1.00 O ATOM 120 CB LYS A 7 -1.711 7.096 2.282 1.00 1.00 C ATOM 121 CG LYS A 7 -2.039 8.530 2.757 1.00 1.00 C ATOM 122 CD LYS A 7 -0.915 9.044 3.667 1.00 1.00 C ATOM 123 CE LYS A 7 -1.223 10.475 4.124 1.00 1.00 C ATOM 124 NZ LYS A 7 -2.498 10.488 4.895 1.00 1.00 N ATOM 0 H LYS A 7 -2.368 8.443 0.295 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.490 5.605 0.926 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -1.691 6.420 3.137 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -0.717 7.074 1.835 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -2.155 9.190 1.898 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -2.987 8.537 3.295 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -0.810 8.391 4.534 1.00 1.00 H new ATOM 0 HD3 LYS A 7 0.035 9.020 3.134 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -0.409 10.854 4.741 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -1.302 11.135 3.260 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -2.572 11.378 5.428 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -3.301 10.409 4.239 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -2.512 9.686 5.557 1.00 1.00 H new ATOM 138 N LEU A 8 -5.178 6.728 1.070 1.00 1.00 N ATOM 139 CA LEU A 8 -6.551 6.735 1.529 1.00 1.00 C ATOM 140 C LEU A 8 -6.886 5.476 2.366 1.00 1.00 C ATOM 141 O LEU A 8 -6.108 4.523 2.383 1.00 1.00 O ATOM 142 CB LEU A 8 -7.491 6.875 0.289 1.00 1.00 C ATOM 143 CG LEU A 8 -7.091 5.926 -0.875 1.00 1.00 C ATOM 144 CD1 LEU A 8 -7.149 4.433 -0.453 1.00 1.00 C ATOM 145 CD2 LEU A 8 -8.040 6.169 -2.070 1.00 1.00 C ATOM 0 H LEU A 8 -5.077 6.863 0.064 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.703 7.585 2.194 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -8.517 6.663 0.590 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.469 7.906 -0.064 1.00 1.00 H new ATOM 0 HG LEU A 8 -6.061 6.146 -1.155 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.862 3.805 -1.296 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.463 4.262 0.376 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -8.163 4.182 -0.142 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -7.767 5.507 -2.892 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -9.067 5.966 -1.766 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -7.957 7.206 -2.396 1.00 1.00 H new ATOM 157 N PRO A 9 -8.018 5.438 3.068 1.00 1.00 N ATOM 158 CA PRO A 9 -8.436 4.268 3.885 1.00 1.00 C ATOM 159 C PRO A 9 -9.516 3.467 3.149 1.00 1.00 C ATOM 160 O PRO A 9 -10.086 2.535 3.708 1.00 1.00 O ATOM 161 CB PRO A 9 -8.985 4.961 5.142 1.00 1.00 C ATOM 162 CG PRO A 9 -9.650 6.230 4.618 1.00 1.00 C ATOM 163 CD PRO A 9 -9.054 6.490 3.198 1.00 1.00 C ATOM 0 HA PRO A 9 -7.648 3.546 4.099 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -9.699 4.326 5.666 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -8.187 5.193 5.848 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -10.732 6.109 4.568 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -9.454 7.073 5.281 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.814 6.405 2.421 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -8.626 7.489 3.118 1.00 1.00 H new ATOM 171 N LYS A 10 -9.762 3.903 1.896 1.00 1.00 N ATOM 172 CA LYS A 10 -10.756 3.353 0.937 1.00 1.00 C ATOM 173 C LYS A 10 -11.700 4.491 0.533 1.00 1.00 C ATOM 174 O LYS A 10 -12.911 4.305 0.399 1.00 1.00 O ATOM 175 CB LYS A 10 -11.579 2.132 1.466 1.00 1.00 C ATOM 176 CG LYS A 10 -10.692 0.835 1.568 1.00 1.00 C ATOM 177 CD LYS A 10 -10.640 0.079 0.218 1.00 1.00 C ATOM 178 CE LYS A 10 -9.780 -1.186 0.360 1.00 1.00 C ATOM 179 NZ LYS A 10 -10.413 -2.106 1.346 1.00 1.00 N ATOM 0 H LYS A 10 -9.248 4.690 1.500 1.00 1.00 H new ATOM 0 HA LYS A 10 -10.197 2.961 0.087 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -11.992 2.369 2.446 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -12.422 1.945 0.801 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -9.682 1.106 1.874 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -11.093 0.178 2.340 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -11.648 -0.190 -0.097 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -10.226 0.726 -0.555 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -9.681 -1.682 -0.605 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -8.775 -0.921 0.687 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -10.062 -3.073 1.193 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -10.174 -1.799 2.310 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -11.446 -2.089 1.224 1.00 1.00 H new ATOM 193 N PHE A 11 -11.118 5.674 0.341 1.00 1.00 N ATOM 194 CA PHE A 11 -11.878 6.861 -0.048 1.00 1.00 C ATOM 195 C PHE A 11 -12.526 6.647 -1.409 1.00 1.00 C ATOM 196 O PHE A 11 -13.744 6.519 -1.523 1.00 1.00 O ATOM 197 CB PHE A 11 -10.928 8.064 -0.106 1.00 1.00 C ATOM 198 CG PHE A 11 -11.701 9.358 -0.374 1.00 1.00 C ATOM 199 CD1 PHE A 11 -12.014 9.738 -1.694 1.00 1.00 C ATOM 200 CD2 PHE A 11 -12.085 10.188 0.695 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.706 10.933 -1.934 1.00 1.00 C ATOM 202 CE2 PHE A 11 -12.778 11.379 0.448 1.00 1.00 C ATOM 203 CZ PHE A 11 -13.087 11.751 -0.864 1.00 1.00 C ATOM 0 H PHE A 11 -10.117 5.836 0.449 1.00 1.00 H new ATOM 0 HA PHE A 11 -12.663 7.046 0.685 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -10.384 8.149 0.835 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -10.187 7.910 -0.890 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -11.721 9.108 -2.521 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -11.844 9.906 1.709 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -12.946 11.223 -2.946 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -13.074 12.011 1.272 1.00 1.00 H new ATOM 0 HZ PHE A 11 -13.621 12.671 -1.052 1.00 1.00 H new ATOM 213 N LEU A 12 -11.687 6.595 -2.441 1.00 1.00 N ATOM 214 CA LEU A 12 -12.162 6.382 -3.802 1.00 1.00 C ATOM 215 C LEU A 12 -12.822 5.008 -3.886 1.00 1.00 C ATOM 216 O LEU A 12 -13.768 4.808 -4.615 1.00 1.00 O ATOM 217 CB LEU A 12 -10.973 6.417 -4.802 1.00 1.00 C ATOM 218 CG LEU A 12 -10.314 7.822 -4.899 1.00 1.00 C ATOM 219 CD1 LEU A 12 -9.001 7.710 -5.706 1.00 1.00 C ATOM 220 CD2 LEU A 12 -11.254 8.847 -5.599 1.00 1.00 C ATOM 0 H LEU A 12 -10.676 6.698 -2.359 1.00 1.00 H new ATOM 0 HA LEU A 12 -12.871 7.170 -4.056 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -10.223 5.688 -4.494 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.324 6.116 -5.789 1.00 1.00 H new ATOM 0 HG LEU A 12 -10.116 8.176 -3.887 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.533 8.692 -5.778 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.322 7.021 -5.203 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.220 7.338 -6.707 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -10.761 9.818 -5.649 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -11.481 8.503 -6.608 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -12.179 8.939 -5.031 1.00 1.00 H new ATOM 232 N GLY A 13 -12.286 4.060 -3.142 1.00 1.00 N ATOM 233 CA GLY A 13 -12.794 2.685 -3.173 1.00 1.00 C ATOM 234 C GLY A 13 -14.313 2.602 -3.015 1.00 1.00 C ATOM 235 O GLY A 13 -14.986 1.974 -3.829 1.00 1.00 O ATOM 0 H GLY A 13 -11.501 4.207 -2.508 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -12.507 2.219 -4.116 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -12.320 2.111 -2.377 1.00 1.00 H new ATOM 239 N GLY A 14 -14.856 3.224 -1.975 1.00 1.00 N ATOM 240 CA GLY A 14 -16.307 3.198 -1.742 1.00 1.00 C ATOM 241 C GLY A 14 -17.038 4.223 -2.610 1.00 1.00 C ATOM 242 O GLY A 14 -18.132 3.965 -3.112 1.00 1.00 O ATOM 0 H GLY A 14 -14.324 3.750 -1.281 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.692 2.201 -1.955 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -16.510 3.401 -0.690 1.00 1.00 H new ATOM 246 N ILE A 15 -16.433 5.399 -2.747 1.00 1.00 N ATOM 247 CA ILE A 15 -17.019 6.506 -3.514 1.00 1.00 C ATOM 248 C ILE A 15 -16.975 6.258 -5.018 1.00 1.00 C ATOM 249 O ILE A 15 -17.987 6.385 -5.696 1.00 1.00 O ATOM 250 CB ILE A 15 -16.244 7.802 -3.148 1.00 1.00 C ATOM 251 CG1 ILE A 15 -16.487 8.135 -1.644 1.00 1.00 C ATOM 252 CG2 ILE A 15 -16.694 9.000 -4.037 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.506 9.212 -1.175 1.00 1.00 C ATOM 0 H ILE A 15 -15.526 5.616 -2.333 1.00 1.00 H new ATOM 0 HA ILE A 15 -18.073 6.600 -3.254 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.182 7.635 -3.326 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -17.511 8.479 -1.501 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -16.366 7.235 -1.041 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -16.134 9.892 -3.757 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.505 8.767 -5.085 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -17.759 9.180 -3.892 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -15.686 9.435 -0.123 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -14.484 8.853 -1.300 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -15.648 10.116 -1.767 1.00 1.00 H new ATOM 265 N VAL A 16 -15.799 5.953 -5.553 1.00 1.00 N ATOM 266 CA VAL A 16 -15.670 5.760 -7.001 1.00 1.00 C ATOM 267 C VAL A 16 -16.658 4.694 -7.500 1.00 1.00 C ATOM 268 O VAL A 16 -17.156 4.777 -8.610 1.00 1.00 O ATOM 269 CB VAL A 16 -14.192 5.408 -7.364 1.00 1.00 C ATOM 270 CG1 VAL A 16 -13.906 3.874 -7.231 1.00 1.00 C ATOM 271 CG2 VAL A 16 -13.866 5.885 -8.800 1.00 1.00 C ATOM 0 H VAL A 16 -14.935 5.835 -5.024 1.00 1.00 H new ATOM 0 HA VAL A 16 -15.924 6.690 -7.509 1.00 1.00 H new ATOM 0 HB VAL A 16 -13.549 5.927 -6.654 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -12.867 3.674 -7.493 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -14.089 3.557 -6.204 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -14.563 3.322 -7.903 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -12.833 5.634 -9.041 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -14.534 5.393 -9.507 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -14.001 6.965 -8.864 1.00 1.00 H new ATOM 281 N ARG A 17 -16.970 3.718 -6.652 1.00 1.00 N ATOM 282 CA ARG A 17 -17.940 2.684 -7.017 1.00 1.00 C ATOM 283 C ARG A 17 -19.308 3.338 -7.155 1.00 1.00 C ATOM 284 O ARG A 17 -20.105 2.970 -8.019 1.00 1.00 O ATOM 285 CB ARG A 17 -17.967 1.582 -5.934 1.00 1.00 C ATOM 286 CG ARG A 17 -16.641 0.755 -5.930 1.00 1.00 C ATOM 287 CD ARG A 17 -16.623 -0.313 -7.046 1.00 1.00 C ATOM 288 NE ARG A 17 -15.431 -1.151 -6.912 1.00 1.00 N ATOM 289 CZ ARG A 17 -15.182 -2.157 -7.755 1.00 1.00 C ATOM 290 NH1 ARG A 17 -16.006 -2.418 -8.737 1.00 1.00 N ATOM 291 NH2 ARG A 17 -14.110 -2.884 -7.599 1.00 1.00 N ATOM 0 H ARG A 17 -16.572 3.619 -5.718 1.00 1.00 H new ATOM 0 HA ARG A 17 -17.661 2.219 -7.963 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -18.118 2.036 -4.954 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -18.812 0.917 -6.110 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -15.793 1.428 -6.058 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -16.519 0.270 -4.962 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -17.520 -0.929 -6.987 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -16.632 0.169 -8.023 1.00 1.00 H new ATOM 0 HE ARG A 17 -14.773 -0.962 -6.156 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -16.845 -1.852 -8.863 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -15.809 -3.188 -9.377 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -13.465 -2.684 -6.835 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -13.917 -3.653 -8.241 1.00 1.00 H new ATOM 305 N ALA A 18 -19.560 4.330 -6.302 1.00 1.00 N ATOM 306 CA ALA A 18 -20.827 5.061 -6.338 1.00 1.00 C ATOM 307 C ALA A 18 -20.953 5.796 -7.672 1.00 1.00 C ATOM 308 O ALA A 18 -22.029 5.856 -8.266 1.00 1.00 O ATOM 309 CB ALA A 18 -20.902 6.067 -5.169 1.00 1.00 C ATOM 0 H ALA A 18 -18.909 4.645 -5.582 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.649 4.353 -6.236 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -21.850 6.603 -5.210 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -20.829 5.531 -4.223 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -20.080 6.778 -5.248 1.00 1.00 H new ATOM 315 N MET A 19 -19.829 6.348 -8.133 1.00 1.00 N ATOM 316 CA MET A 19 -19.805 7.076 -9.404 1.00 1.00 C ATOM 317 C MET A 19 -20.221 6.143 -10.540 1.00 1.00 C ATOM 318 O MET A 19 -21.053 6.481 -11.380 1.00 1.00 O ATOM 319 CB MET A 19 -18.379 7.587 -9.691 1.00 1.00 C ATOM 320 CG MET A 19 -17.861 8.456 -8.531 1.00 1.00 C ATOM 321 SD MET A 19 -18.738 10.042 -8.493 1.00 1.00 S ATOM 322 CE MET A 19 -17.465 10.999 -7.620 1.00 1.00 C ATOM 0 H MET A 19 -18.931 6.306 -7.651 1.00 1.00 H new ATOM 0 HA MET A 19 -20.495 7.917 -9.337 1.00 1.00 H new ATOM 0 HB2 MET A 19 -17.709 6.741 -9.843 1.00 1.00 H new ATOM 0 HB3 MET A 19 -18.375 8.167 -10.614 1.00 1.00 H new ATOM 0 HG2 MET A 19 -18.001 7.933 -7.585 1.00 1.00 H new ATOM 0 HG3 MET A 19 -16.791 8.627 -8.646 1.00 1.00 H new ATOM 0 HE1 MET A 19 -17.807 12.026 -7.489 1.00 1.00 H new ATOM 0 HE2 MET A 19 -17.279 10.551 -6.644 1.00 1.00 H new ATOM 0 HE3 MET A 19 -16.544 10.995 -8.202 1.00 1.00 H new ATOM 332 N LEU A 20 -19.623 4.955 -10.530 1.00 1.00 N ATOM 333 CA LEU A 20 -19.906 3.934 -11.528 1.00 1.00 C ATOM 334 C LEU A 20 -21.346 3.448 -11.378 1.00 1.00 C ATOM 335 O LEU A 20 -22.059 3.268 -12.365 1.00 1.00 O ATOM 336 CB LEU A 20 -18.928 2.760 -11.332 1.00 1.00 C ATOM 337 CG LEU A 20 -17.454 3.196 -11.581 1.00 1.00 C ATOM 338 CD1 LEU A 20 -16.530 1.992 -11.318 1.00 1.00 C ATOM 339 CD2 LEU A 20 -17.241 3.727 -13.030 1.00 1.00 C ATOM 0 H LEU A 20 -18.933 4.676 -9.833 1.00 1.00 H new ATOM 0 HA LEU A 20 -19.781 4.350 -12.528 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -19.026 2.369 -10.319 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -19.189 1.950 -12.014 1.00 1.00 H new ATOM 0 HG LEU A 20 -17.216 4.014 -10.901 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -15.494 2.284 -11.489 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -16.648 1.661 -10.286 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -16.793 1.177 -11.993 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -16.199 4.020 -13.161 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -17.490 2.943 -13.745 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -17.885 4.590 -13.200 1.00 1.00 H new ATOM 351 N GLY A 21 -21.764 3.245 -10.132 1.00 1.00 N ATOM 352 CA GLY A 21 -23.122 2.787 -9.848 1.00 1.00 C ATOM 353 C GLY A 21 -24.141 3.807 -10.340 1.00 1.00 C ATOM 354 O GLY A 21 -25.290 3.473 -10.619 1.00 1.00 O ATOM 0 H GLY A 21 -21.185 3.390 -9.305 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -23.297 1.826 -10.332 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -23.243 2.631 -8.776 1.00 1.00 H new ATOM 358 N SER A 22 -23.698 5.061 -10.447 1.00 1.00 N ATOM 359 CA SER A 22 -24.551 6.162 -10.919 1.00 1.00 C ATOM 360 C SER A 22 -24.463 6.271 -12.438 1.00 1.00 C ATOM 361 O SER A 22 -25.403 6.711 -13.101 1.00 1.00 O ATOM 362 CB SER A 22 -24.079 7.481 -10.293 1.00 1.00 C ATOM 363 OG SER A 22 -24.149 7.378 -8.876 1.00 1.00 O ATOM 0 H SER A 22 -22.747 5.344 -10.212 1.00 1.00 H new ATOM 0 HA SER A 22 -25.582 5.963 -10.628 1.00 1.00 H new ATOM 0 HB2 SER A 22 -23.057 7.700 -10.604 1.00 1.00 H new ATOM 0 HB3 SER A 22 -24.701 8.306 -10.641 1.00 1.00 H new ATOM 0 HG SER A 22 -23.496 6.718 -8.563 1.00 1.00 H new ATOM 369 N PHE A 23 -23.308 5.882 -12.972 1.00 1.00 N ATOM 370 CA PHE A 23 -23.052 5.942 -14.407 1.00 1.00 C ATOM 371 C PHE A 23 -23.953 4.963 -15.168 1.00 1.00 C ATOM 372 O PHE A 23 -24.610 5.328 -16.143 1.00 1.00 O ATOM 373 CB PHE A 23 -21.554 5.612 -14.646 1.00 1.00 C ATOM 374 CG PHE A 23 -21.084 6.196 -15.975 1.00 1.00 C ATOM 375 CD1 PHE A 23 -20.951 7.586 -16.088 1.00 1.00 C ATOM 376 CD2 PHE A 23 -20.787 5.372 -17.076 1.00 1.00 C ATOM 377 CE1 PHE A 23 -20.524 8.155 -17.295 1.00 1.00 C ATOM 378 CE2 PHE A 23 -20.360 5.943 -18.281 1.00 1.00 C ATOM 379 CZ PHE A 23 -20.229 7.334 -18.390 1.00 1.00 C ATOM 0 H PHE A 23 -22.528 5.518 -12.425 1.00 1.00 H new ATOM 0 HA PHE A 23 -23.278 6.941 -14.780 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -20.952 6.015 -13.832 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -21.409 4.532 -14.645 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -21.178 8.220 -15.244 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -20.888 4.300 -16.992 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -20.422 9.227 -17.381 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -20.132 5.311 -19.127 1.00 1.00 H new ATOM 0 HZ PHE A 23 -19.900 7.773 -19.320 1.00 1.00 H new ATOM 389 N ARG A 24 -23.974 3.717 -14.697 1.00 1.00 N ATOM 390 CA ARG A 24 -24.782 2.656 -15.302 1.00 1.00 C ATOM 391 C ARG A 24 -24.580 2.580 -16.822 1.00 1.00 C ATOM 392 O ARG A 24 -23.799 3.339 -17.397 1.00 1.00 O ATOM 393 CB ARG A 24 -26.280 2.867 -14.961 1.00 1.00 C ATOM 394 CG ARG A 24 -26.428 3.320 -13.489 1.00 1.00 C ATOM 395 CD ARG A 24 -27.906 3.300 -13.066 1.00 1.00 C ATOM 396 NE ARG A 24 -28.681 4.238 -13.891 1.00 1.00 N ATOM 397 CZ ARG A 24 -28.708 5.553 -13.640 1.00 1.00 C ATOM 398 NH1 ARG A 24 -28.029 6.048 -12.639 1.00 1.00 N ATOM 399 NH2 ARG A 24 -29.415 6.343 -14.399 1.00 1.00 N ATOM 0 H ARG A 24 -23.433 3.414 -13.887 1.00 1.00 H new ATOM 0 HA ARG A 24 -24.451 1.706 -14.884 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -26.711 3.616 -15.626 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -26.832 1.941 -15.123 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -25.849 2.663 -12.840 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -26.023 4.325 -13.369 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -28.309 2.293 -13.171 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -27.995 3.570 -12.014 1.00 1.00 H new ATOM 0 HE ARG A 24 -29.216 3.875 -14.680 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -27.475 5.432 -12.044 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -28.053 7.051 -12.452 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -29.945 5.959 -15.181 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -29.438 7.345 -14.211 1.00 1.00 H new ATOM 413 N LYS A 25 -25.296 1.655 -17.460 1.00 1.00 N ATOM 414 CA LYS A 25 -25.202 1.473 -18.908 1.00 1.00 C ATOM 415 C LYS A 25 -25.730 2.713 -19.636 1.00 1.00 C ATOM 416 O LYS A 25 -26.771 3.258 -19.273 1.00 1.00 O ATOM 417 CB LYS A 25 -26.015 0.227 -19.322 1.00 1.00 C ATOM 418 CG LYS A 25 -25.816 -0.080 -20.826 1.00 1.00 C ATOM 419 CD LYS A 25 -26.489 -1.421 -21.211 1.00 1.00 C ATOM 420 CE LYS A 25 -28.029 -1.341 -21.104 1.00 1.00 C ATOM 421 NZ LYS A 25 -28.624 -2.508 -21.813 1.00 1.00 N ATOM 0 H LYS A 25 -25.947 1.020 -16.998 1.00 1.00 H new ATOM 0 HA LYS A 25 -24.157 1.331 -19.184 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -25.704 -0.631 -18.726 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -27.073 0.392 -19.116 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -26.237 0.728 -21.425 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -24.751 -0.124 -21.054 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -26.209 -1.689 -22.230 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -26.120 -2.213 -20.560 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -28.334 -1.340 -20.058 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -28.389 -0.410 -21.542 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -29.661 -2.463 -21.746 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -28.340 -2.488 -22.813 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -28.287 -3.389 -21.375 1.00 1.00 H new ATOM 435 N ASP A 26 -25.004 3.151 -20.665 1.00 1.00 N ATOM 436 CA ASP A 26 -25.405 4.326 -21.438 1.00 1.00 C ATOM 437 C ASP A 26 -26.783 4.114 -22.073 1.00 1.00 C ATOM 438 O ASP A 26 -27.380 5.093 -22.487 1.00 1.00 O ATOM 439 CB ASP A 26 -24.361 4.608 -22.533 1.00 1.00 C ATOM 440 CG ASP A 26 -24.226 3.412 -23.482 1.00 1.00 C ATOM 441 OD1 ASP A 26 -24.707 2.341 -23.143 1.00 1.00 O ATOM 442 OD2 ASP A 26 -23.636 3.587 -24.535 1.00 1.00 O ATOM 0 H ASP A 26 -24.139 2.712 -20.981 1.00 1.00 H new ATOM 0 HA ASP A 26 -25.465 5.181 -20.765 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -24.651 5.494 -23.098 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -23.396 4.824 -22.074 1.00 1.00 H new TER 447 ASP A 26