USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0.738 (180deg=0.737) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 7.174 -6.934 2.929 1.00 0.00 N ATOM 11 CA LEU A 2 6.189 -7.681 2.126 1.00 0.00 C ATOM 12 C LEU A 2 6.194 -7.192 0.661 1.00 0.00 C ATOM 13 O LEU A 2 6.423 -6.000 0.426 1.00 0.00 O ATOM 14 CB LEU A 2 4.782 -7.515 2.746 1.00 0.00 C ATOM 15 CG LEU A 2 4.604 -8.117 4.155 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.235 -7.737 4.718 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.710 -9.644 4.150 1.00 0.00 C ATOM 0 HA LEU A 2 6.459 -8.737 2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.547 -6.452 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.053 -7.974 2.078 1.00 0.00 H new ATOM 0 HG LEU A 2 5.406 -7.713 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.119 -8.167 5.713 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.156 -6.652 4.780 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.453 -8.121 4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.578 -10.021 5.164 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.937 -10.060 3.504 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.691 -9.939 3.778 1.00 0.00 H new ATOM 29 N PRO A 3 5.926 -8.064 -0.334 1.00 0.00 N ATOM 30 CA PRO A 3 5.853 -7.670 -1.740 1.00 0.00 C ATOM 31 C PRO A 3 4.550 -6.911 -2.036 1.00 0.00 C ATOM 32 O PRO A 3 3.523 -7.145 -1.394 1.00 0.00 O ATOM 33 CB PRO A 3 5.951 -8.982 -2.524 1.00 0.00 C ATOM 34 CG PRO A 3 5.234 -9.965 -1.601 1.00 0.00 C ATOM 35 CD PRO A 3 5.622 -9.484 -0.201 1.00 0.00 C ATOM 0 HA PRO A 3 6.651 -6.982 -2.020 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.467 -8.911 -3.498 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.986 -9.273 -2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.154 -9.941 -1.749 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.557 -10.991 -1.777 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.808 -9.644 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.484 -10.034 0.176 1.00 0.00 H new ATOM 43 N ARG A 4 4.566 -6.036 -3.050 1.00 0.00 N ATOM 44 CA ARG A 4 3.451 -5.122 -3.394 1.00 0.00 C ATOM 45 C ARG A 4 2.105 -5.828 -3.599 1.00 0.00 C ATOM 46 O ARG A 4 1.075 -5.281 -3.213 1.00 0.00 O ATOM 47 CB ARG A 4 3.815 -4.307 -4.652 1.00 0.00 C ATOM 48 CG ARG A 4 4.880 -3.234 -4.364 1.00 0.00 C ATOM 49 CD ARG A 4 5.322 -2.467 -5.619 1.00 0.00 C ATOM 50 NE ARG A 4 6.036 -3.327 -6.587 1.00 0.00 N ATOM 51 CZ ARG A 4 6.435 -2.986 -7.800 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.240 -1.791 -8.286 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.046 -3.848 -8.560 1.00 0.00 N ATOM 0 H ARG A 4 5.368 -5.936 -3.672 1.00 0.00 H new ATOM 0 HA ARG A 4 3.318 -4.465 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.182 -4.981 -5.426 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.918 -3.829 -5.045 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.486 -2.527 -3.634 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.751 -3.708 -3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.447 -2.031 -6.101 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.969 -1.640 -5.326 1.00 0.00 H new ATOM 0 HE ARG A 4 6.242 -4.280 -6.288 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.765 -1.084 -7.725 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.562 -1.564 -9.227 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.220 -4.794 -8.221 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.351 -3.578 -9.495 1.00 0.00 H new ATOM 67 N LYS A 5 2.100 -7.053 -4.138 1.00 0.00 N ATOM 68 CA LYS A 5 0.878 -7.849 -4.374 1.00 0.00 C ATOM 69 C LYS A 5 0.188 -8.338 -3.086 1.00 0.00 C ATOM 70 O LYS A 5 -1.038 -8.439 -3.065 1.00 0.00 O ATOM 71 CB LYS A 5 1.165 -8.966 -5.395 1.00 0.00 C ATOM 72 CG LYS A 5 2.145 -10.049 -4.906 1.00 0.00 C ATOM 73 CD LYS A 5 2.625 -10.979 -6.035 1.00 0.00 C ATOM 74 CE LYS A 5 1.510 -11.750 -6.761 1.00 0.00 C ATOM 75 NZ LYS A 5 0.863 -12.774 -5.895 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.953 -7.530 -4.428 1.00 0.00 H new ATOM 0 HA LYS A 5 0.133 -7.185 -4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.223 -9.443 -5.665 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.566 -8.515 -6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.009 -9.569 -4.446 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.662 -10.645 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.171 -10.384 -6.767 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.331 -11.698 -5.618 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.755 -11.046 -7.110 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.925 -12.236 -7.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.120 -13.264 -6.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.575 -13.464 -5.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.441 -12.310 -5.065 1.00 0.00 H new ATOM 89 N ILE A 6 0.938 -8.559 -1.999 1.00 0.00 N ATOM 90 CA ILE A 6 0.405 -8.748 -0.638 1.00 0.00 C ATOM 91 C ILE A 6 0.104 -7.385 0.009 1.00 0.00 C ATOM 92 O ILE A 6 -0.987 -7.181 0.542 1.00 0.00 O ATOM 93 CB ILE A 6 1.397 -9.592 0.204 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.284 -11.106 -0.070 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.179 -9.415 1.719 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.502 -11.582 -1.507 1.00 0.00 C ATOM 0 H ILE A 6 1.956 -8.613 -2.039 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.536 -9.297 -0.685 1.00 0.00 H new ATOM 0 HB ILE A 6 2.377 -9.222 -0.097 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.005 -11.618 0.567 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.293 -11.432 0.245 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.898 -10.027 2.264 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.317 -8.367 1.987 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.167 -9.726 1.980 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.393 -12.666 -1.552 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.765 -11.116 -2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.504 -11.305 -1.834 1.00 0.00 H new ATOM 108 N LEU A 7 1.050 -6.440 -0.055 1.00 0.00 N ATOM 109 CA LEU A 7 0.970 -5.151 0.649 1.00 0.00 C ATOM 110 C LEU A 7 -0.242 -4.314 0.200 1.00 0.00 C ATOM 111 O LEU A 7 -0.868 -3.646 1.018 1.00 0.00 O ATOM 112 CB LEU A 7 2.298 -4.384 0.456 1.00 0.00 C ATOM 113 CG LEU A 7 2.850 -3.727 1.736 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.154 -2.999 1.406 1.00 0.00 C ATOM 115 CD2 LEU A 7 1.899 -2.722 2.387 1.00 0.00 C ATOM 0 H LEU A 7 1.903 -6.549 -0.603 1.00 0.00 H new ATOM 0 HA LEU A 7 0.820 -5.345 1.711 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.047 -5.073 0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.150 -3.612 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 7 2.996 -4.539 2.449 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.549 -2.532 2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.881 -3.713 1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.963 -2.232 0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.365 -2.307 3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.682 -1.918 1.684 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.971 -3.224 2.661 1.00 0.00 H new ATOM 127 N CYS A 8 -0.630 -4.411 -1.074 1.00 0.00 N ATOM 128 CA CYS A 8 -1.795 -3.738 -1.647 1.00 0.00 C ATOM 129 C CYS A 8 -3.100 -4.080 -0.906 1.00 0.00 C ATOM 130 O CYS A 8 -3.888 -3.180 -0.614 1.00 0.00 O ATOM 131 CB CYS A 8 -1.870 -4.114 -3.136 1.00 0.00 C ATOM 132 SG CYS A 8 -3.372 -3.615 -4.022 1.00 0.00 S ATOM 0 H CYS A 8 -0.125 -4.978 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.679 -2.660 -1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.012 -3.672 -3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.768 -5.196 -3.220 1.00 0.00 H new ATOM 137 N ALA A 9 -3.312 -5.346 -0.528 1.00 0.00 N ATOM 138 CA ALA A 9 -4.505 -5.758 0.214 1.00 0.00 C ATOM 139 C ALA A 9 -4.598 -5.044 1.569 1.00 0.00 C ATOM 140 O ALA A 9 -5.652 -4.558 1.978 1.00 0.00 O ATOM 141 CB ALA A 9 -4.428 -7.270 0.438 1.00 0.00 C ATOM 0 H ALA A 9 -2.664 -6.108 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.391 -5.492 -0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.308 -7.601 0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.391 -7.779 -0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.531 -7.508 1.009 1.00 0.00 H new ATOM 147 N ILE A 10 -3.457 -4.971 2.250 1.00 0.00 N ATOM 148 CA ILE A 10 -3.307 -4.479 3.618 1.00 0.00 C ATOM 149 C ILE A 10 -3.406 -2.951 3.633 1.00 0.00 C ATOM 150 O ILE A 10 -4.096 -2.383 4.478 1.00 0.00 O ATOM 151 CB ILE A 10 -1.966 -5.008 4.184 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.916 -6.557 4.093 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.762 -4.536 5.634 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.537 -7.166 4.335 1.00 0.00 C ATOM 0 H ILE A 10 -2.569 -5.267 1.844 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.108 -4.845 4.261 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.152 -4.603 3.582 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.614 -6.973 4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.264 -6.861 3.106 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.814 -4.919 6.011 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.751 -3.446 5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.577 -4.907 6.256 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.599 -8.251 4.252 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.165 -6.784 3.593 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.191 -6.898 5.333 1.00 0.00 H new ATOM 166 N ALA A 11 -2.787 -2.287 2.656 1.00 0.00 N ATOM 167 CA ALA A 11 -2.706 -0.834 2.563 1.00 0.00 C ATOM 168 C ALA A 11 -4.086 -0.162 2.507 1.00 0.00 C ATOM 169 O ALA A 11 -4.337 0.758 3.286 1.00 0.00 O ATOM 170 CB ALA A 11 -1.844 -0.489 1.346 1.00 0.00 C ATOM 0 H ALA A 11 -2.315 -2.762 1.886 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.245 -0.440 3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.766 0.594 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.849 -0.915 1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.303 -0.900 0.447 1.00 0.00 H new ATOM 176 N LYS A 12 -5.006 -0.627 1.649 1.00 0.00 N ATOM 177 CA LYS A 12 -6.360 -0.052 1.539 1.00 0.00 C ATOM 178 C LYS A 12 -7.384 -0.608 2.535 1.00 0.00 C ATOM 179 O LYS A 12 -8.371 0.074 2.815 1.00 0.00 O ATOM 180 CB LYS A 12 -6.830 -0.051 0.080 1.00 0.00 C ATOM 181 CG LYS A 12 -6.944 -1.415 -0.615 1.00 0.00 C ATOM 182 CD LYS A 12 -7.118 -1.203 -2.128 1.00 0.00 C ATOM 183 CE LYS A 12 -7.045 -2.523 -2.902 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.169 -2.297 -4.368 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.837 -1.407 1.014 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.281 0.989 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.806 0.433 0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.142 0.567 -0.497 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.052 -2.011 -0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.792 -1.970 -0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.078 -0.723 -2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.345 -0.526 -2.491 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.100 -3.021 -2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.840 -3.189 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.099 -3.207 -4.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.089 -1.859 -4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.406 -1.667 -4.688 1.00 0.00 H new ATOM 198 N LYS A 13 -7.118 -1.766 3.155 1.00 0.00 N ATOM 199 CA LYS A 13 -7.860 -2.223 4.353 1.00 0.00 C ATOM 200 C LYS A 13 -7.531 -1.406 5.616 1.00 0.00 C ATOM 201 O LYS A 13 -8.439 -1.120 6.398 1.00 0.00 O ATOM 202 CB LYS A 13 -7.636 -3.728 4.585 1.00 0.00 C ATOM 203 CG LYS A 13 -8.441 -4.570 3.582 1.00 0.00 C ATOM 204 CD LYS A 13 -8.185 -6.071 3.780 1.00 0.00 C ATOM 205 CE LYS A 13 -8.988 -6.875 2.750 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.814 -8.340 2.940 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.390 -2.412 2.849 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.918 -2.052 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.575 -3.960 4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.929 -3.990 5.602 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.504 -4.362 3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.171 -4.284 2.565 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.122 -6.285 3.673 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.470 -6.368 4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.045 -6.620 2.833 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.671 -6.598 1.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.371 -8.851 2.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.809 -8.587 2.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.140 -8.608 3.891 1.00 0.00 H new ATOM 220 N LYS A 14 -6.265 -1.005 5.814 1.00 0.00 N ATOM 221 CA LYS A 14 -5.802 -0.210 6.977 1.00 0.00 C ATOM 222 C LYS A 14 -5.838 1.314 6.755 1.00 0.00 C ATOM 223 O LYS A 14 -5.856 2.067 7.730 1.00 0.00 O ATOM 224 CB LYS A 14 -4.404 -0.686 7.427 1.00 0.00 C ATOM 225 CG LYS A 14 -4.398 -1.913 8.358 1.00 0.00 C ATOM 226 CD LYS A 14 -5.046 -3.191 7.804 1.00 0.00 C ATOM 227 CE LYS A 14 -4.843 -4.335 8.806 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.521 -5.585 8.373 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.514 -1.226 5.160 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.519 -0.392 7.778 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.814 -0.920 6.540 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.903 0.138 7.935 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.364 -2.139 8.619 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.909 -1.644 9.282 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.110 -3.028 7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.603 -3.451 6.843 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.777 -4.525 8.927 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.226 -4.034 9.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.358 -6.331 9.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.542 -5.412 8.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.138 -5.888 7.455 1.00 0.00 H new ATOM 242 N GLY A 15 -5.861 1.777 5.503 1.00 0.00 N ATOM 243 CA GLY A 15 -5.905 3.204 5.135 1.00 0.00 C ATOM 244 C GLY A 15 -4.515 3.844 4.996 1.00 0.00 C ATOM 245 O GLY A 15 -4.358 5.054 5.155 1.00 0.00 O ATOM 0 H GLY A 15 -5.849 1.158 4.692 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.442 3.312 4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.473 3.748 5.889 1.00 0.00 H new ATOM 249 N LYS A 16 -3.498 3.012 4.744 1.00 0.00 N ATOM 250 CA LYS A 16 -2.061 3.323 4.701 1.00 0.00 C ATOM 251 C LYS A 16 -1.489 3.444 3.275 1.00 0.00 C ATOM 252 O LYS A 16 -0.273 3.531 3.104 1.00 0.00 O ATOM 253 CB LYS A 16 -1.349 2.223 5.509 1.00 0.00 C ATOM 254 CG LYS A 16 -1.739 2.091 6.993 1.00 0.00 C ATOM 255 CD LYS A 16 -1.405 3.301 7.886 1.00 0.00 C ATOM 256 CE LYS A 16 -2.534 4.341 7.920 1.00 0.00 C ATOM 257 NZ LYS A 16 -2.233 5.443 8.871 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.670 2.026 4.549 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.894 4.310 5.133 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.538 1.267 5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.275 2.402 5.454 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.811 1.905 7.052 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.241 1.213 7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.205 2.955 8.900 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.492 3.774 7.524 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.682 4.752 6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.467 3.857 8.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.016 6.127 8.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.116 5.053 9.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.355 5.921 8.582 1.00 0.00 H new ATOM 271 N CYS A 17 -2.338 3.426 2.246 1.00 0.00 N ATOM 272 CA CYS A 17 -1.950 3.428 0.838 1.00 0.00 C ATOM 273 C CYS A 17 -1.658 4.851 0.333 1.00 0.00 C ATOM 274 O CYS A 17 -2.535 5.720 0.358 1.00 0.00 O ATOM 275 CB CYS A 17 -3.073 2.772 0.034 1.00 0.00 C ATOM 276 SG CYS A 17 -2.590 2.263 -1.623 1.00 0.00 S ATOM 0 H CYS A 17 -3.349 3.409 2.377 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.026 2.864 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.434 1.900 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.907 3.470 -0.041 1.00 0.00 H new ATOM 281 N LYS A 18 -0.421 5.086 -0.117 1.00 0.00 N ATOM 282 CA LYS A 18 0.092 6.408 -0.538 1.00 0.00 C ATOM 283 C LYS A 18 1.336 6.302 -1.425 1.00 0.00 C ATOM 284 O LYS A 18 1.889 5.215 -1.597 1.00 0.00 O ATOM 285 CB LYS A 18 0.364 7.276 0.715 1.00 0.00 C ATOM 286 CG LYS A 18 1.346 6.638 1.713 1.00 0.00 C ATOM 287 CD LYS A 18 1.638 7.582 2.887 1.00 0.00 C ATOM 288 CE LYS A 18 2.607 6.912 3.869 1.00 0.00 C ATOM 289 NZ LYS A 18 2.935 7.806 5.010 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.276 4.346 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.671 6.887 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.759 8.241 0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.581 7.470 1.223 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.930 5.704 2.089 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.277 6.390 1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.067 8.513 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.710 7.839 3.397 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.165 5.989 4.245 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.523 6.637 3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.592 7.321 5.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.379 8.676 4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.063 8.048 5.523 1.00 0.00 H new ATOM 303 N GLY A 19 1.762 7.428 -2.002 1.00 0.00 N ATOM 304 CA GLY A 19 2.927 7.496 -2.894 1.00 0.00 C ATOM 305 C GLY A 19 2.777 6.563 -4.108 1.00 0.00 C ATOM 306 O GLY A 19 1.671 6.453 -4.651 1.00 0.00 O ATOM 0 H GLY A 19 1.304 8.329 -1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.061 8.521 -3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.825 7.227 -2.339 1.00 0.00 H new ATOM 310 N PRO A 20 3.839 5.842 -4.517 1.00 0.00 N ATOM 311 CA PRO A 20 3.761 4.843 -5.581 1.00 0.00 C ATOM 312 C PRO A 20 2.721 3.744 -5.323 1.00 0.00 C ATOM 313 O PRO A 20 2.065 3.298 -6.262 1.00 0.00 O ATOM 314 CB PRO A 20 5.173 4.254 -5.697 1.00 0.00 C ATOM 315 CG PRO A 20 6.068 5.379 -5.179 1.00 0.00 C ATOM 316 CD PRO A 20 5.217 5.995 -4.072 1.00 0.00 C ATOM 0 HA PRO A 20 3.427 5.313 -6.506 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.281 3.348 -5.101 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.415 3.989 -6.726 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.017 5.000 -4.798 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.304 6.102 -5.960 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.382 5.488 -3.121 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.467 7.045 -3.921 1.00 0.00 H new ATOM 324 N LEU A 21 2.509 3.325 -4.067 1.00 0.00 N ATOM 325 CA LEU A 21 1.596 2.218 -3.747 1.00 0.00 C ATOM 326 C LEU A 21 0.134 2.538 -4.100 1.00 0.00 C ATOM 327 O LEU A 21 -0.578 1.658 -4.578 1.00 0.00 O ATOM 328 CB LEU A 21 1.763 1.814 -2.269 1.00 0.00 C ATOM 329 CG LEU A 21 1.001 0.532 -1.871 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.402 -0.694 -2.695 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.283 0.212 -0.406 1.00 0.00 C ATOM 0 H LEU A 21 2.961 3.739 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 21 1.866 1.366 -4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.823 1.672 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.422 2.636 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.054 0.734 -2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.828 -1.559 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.198 -0.506 -3.749 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.466 -0.891 -2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.746 -0.693 -0.121 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.353 0.058 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.951 1.042 0.218 1.00 0.00 H new ATOM 343 N LYS A 22 -0.298 3.796 -3.957 1.00 0.00 N ATOM 344 CA LYS A 22 -1.619 4.280 -4.396 1.00 0.00 C ATOM 345 C LYS A 22 -1.834 4.113 -5.901 1.00 0.00 C ATOM 346 O LYS A 22 -2.910 3.688 -6.315 1.00 0.00 O ATOM 347 CB LYS A 22 -1.764 5.738 -3.941 1.00 0.00 C ATOM 348 CG LYS A 22 -3.114 6.358 -4.323 1.00 0.00 C ATOM 349 CD LYS A 22 -3.358 7.670 -3.568 1.00 0.00 C ATOM 350 CE LYS A 22 -2.430 8.826 -3.978 1.00 0.00 C ATOM 351 NZ LYS A 22 -2.733 9.342 -5.340 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.270 4.524 -3.524 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.400 3.675 -3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.641 5.788 -2.859 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.962 6.331 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.141 6.543 -5.397 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.916 5.654 -4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.392 7.978 -3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.239 7.487 -2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.524 9.637 -3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.395 8.487 -3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.081 10.119 -5.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.618 8.577 -6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.712 9.691 -5.369 1.00 0.00 H new ATOM 365 N LEU A 23 -0.802 4.380 -6.703 1.00 0.00 N ATOM 366 CA LEU A 23 -0.822 4.168 -8.159 1.00 0.00 C ATOM 367 C LEU A 23 -0.780 2.672 -8.538 1.00 0.00 C ATOM 368 O LEU A 23 -1.506 2.246 -9.435 1.00 0.00 O ATOM 369 CB LEU A 23 0.339 4.968 -8.784 1.00 0.00 C ATOM 370 CG LEU A 23 0.428 4.897 -10.321 1.00 0.00 C ATOM 371 CD1 LEU A 23 -0.820 5.452 -11.011 1.00 0.00 C ATOM 372 CD2 LEU A 23 1.635 5.704 -10.799 1.00 0.00 C ATOM 0 H LEU A 23 0.083 4.754 -6.360 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.767 4.533 -8.562 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.240 6.013 -8.489 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.277 4.606 -8.364 1.00 0.00 H new ATOM 0 HG LEU A 23 0.522 3.843 -10.584 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.702 5.377 -12.092 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.693 4.878 -10.701 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.955 6.497 -10.733 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.699 5.654 -11.886 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.524 6.743 -10.489 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.545 5.291 -10.363 1.00 0.00 H new ATOM 384 N VAL A 24 0.018 1.866 -7.828 1.00 0.00 N ATOM 385 CA VAL A 24 0.141 0.402 -8.022 1.00 0.00 C ATOM 386 C VAL A 24 -1.166 -0.331 -7.685 1.00 0.00 C ATOM 387 O VAL A 24 -1.602 -1.212 -8.426 1.00 0.00 O ATOM 388 CB VAL A 24 1.296 -0.138 -7.147 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.385 -1.669 -7.077 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.654 0.368 -7.648 1.00 0.00 C ATOM 0 H VAL A 24 0.616 2.216 -7.080 1.00 0.00 H new ATOM 0 HA VAL A 24 0.356 0.217 -9.074 1.00 0.00 H new ATOM 0 HB VAL A 24 1.064 0.236 -6.150 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.223 -1.956 -6.442 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.461 -2.069 -6.660 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.534 -2.071 -8.079 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.447 -0.028 -7.013 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.810 0.035 -8.674 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.672 1.457 -7.613 1.00 0.00 H new ATOM 400 N CYS A 25 -1.790 0.038 -6.566 1.00 0.00 N ATOM 401 CA CYS A 25 -2.915 -0.666 -5.941 1.00 0.00 C ATOM 402 C CYS A 25 -4.295 -0.030 -6.223 1.00 0.00 C ATOM 403 O CYS A 25 -5.334 -0.606 -5.883 1.00 0.00 O ATOM 404 CB CYS A 25 -2.589 -0.711 -4.448 1.00 0.00 C ATOM 405 SG CYS A 25 -3.685 -1.702 -3.416 1.00 0.00 S ATOM 0 H CYS A 25 -1.515 0.871 -6.046 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.016 -1.664 -6.367 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.574 -1.091 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.592 0.310 -4.067 1.00 0.00 H new ATOM 410 N LYS A 26 -4.301 1.155 -6.851 1.00 0.00 N ATOM 411 CA LYS A 26 -5.484 1.953 -7.247 1.00 0.00 C ATOM 412 C LYS A 26 -6.414 2.238 -6.066 1.00 0.00 C ATOM 413 O LYS A 26 -7.623 1.984 -6.092 1.00 0.00 O ATOM 414 CB LYS A 26 -6.158 1.347 -8.491 1.00 0.00 C ATOM 415 CG LYS A 26 -5.198 1.322 -9.693 1.00 0.00 C ATOM 416 CD LYS A 26 -4.900 2.685 -10.342 1.00 0.00 C ATOM 417 CE LYS A 26 -6.156 3.328 -10.949 1.00 0.00 C ATOM 418 NZ LYS A 26 -5.837 4.593 -11.660 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.430 1.615 -7.115 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.156 2.946 -7.554 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.492 0.333 -8.269 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.046 1.926 -8.744 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.255 0.880 -9.371 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.616 0.662 -10.454 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.476 3.356 -9.595 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.147 2.558 -11.120 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.624 2.629 -11.642 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.881 3.527 -10.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.709 4.998 -12.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.413 5.269 -10.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.165 4.399 -12.429 1.00 0.00 H new ATOM 432 N CYS A 27 -5.779 2.745 -5.014 1.00 0.00 N ATOM 433 CA CYS A 27 -6.384 3.096 -3.723 1.00 0.00 C ATOM 434 C CYS A 27 -7.239 4.384 -3.786 1.00 0.00 C ATOM 435 O CYS A 27 -8.299 4.427 -3.118 1.00 0.00 O ATOM 436 CB CYS A 27 -5.276 3.182 -2.663 1.00 0.00 C ATOM 437 SG CYS A 27 -4.348 1.647 -2.428 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.853 5.347 -4.491 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.777 2.934 -5.035 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.087 2.310 -3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.581 3.973 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.722 3.473 -1.712 1.00 0.00 H new