USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 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+ 176:sc= 0.964 (180deg=0.95) 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+ -177:sc= 1.3 (180deg=1.18) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.843 -6.768 3.144 1.00 0.00 N ATOM 11 CA LEU A 2 5.893 -7.401 2.213 1.00 0.00 C ATOM 12 C LEU A 2 6.120 -6.932 0.757 1.00 0.00 C ATOM 13 O LEU A 2 6.413 -5.750 0.542 1.00 0.00 O ATOM 14 CB LEU A 2 4.446 -7.094 2.653 1.00 0.00 C ATOM 15 CG LEU A 2 4.044 -7.627 4.041 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.631 -7.151 4.383 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.067 -9.155 4.107 1.00 0.00 C ATOM 0 HA LEU A 2 6.062 -8.478 2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.304 -6.013 2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.764 -7.511 1.912 1.00 0.00 H new ATOM 0 HG LEU A 2 4.773 -7.243 4.755 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.348 -7.529 5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.606 -6.061 4.392 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.931 -7.523 3.635 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.776 -9.480 5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.369 -9.561 3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.073 -9.514 3.887 1.00 0.00 H new ATOM 29 N PRO A 3 5.949 -7.807 -0.255 1.00 0.00 N ATOM 30 CA PRO A 3 5.990 -7.420 -1.666 1.00 0.00 C ATOM 31 C PRO A 3 4.709 -6.671 -2.066 1.00 0.00 C ATOM 32 O PRO A 3 3.652 -6.859 -1.456 1.00 0.00 O ATOM 33 CB PRO A 3 6.157 -8.735 -2.430 1.00 0.00 C ATOM 34 CG PRO A 3 5.358 -9.709 -1.568 1.00 0.00 C ATOM 35 CD PRO A 3 5.625 -9.225 -0.143 1.00 0.00 C ATOM 0 HA PRO A 3 6.805 -6.731 -1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.763 -8.670 -3.444 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.204 -9.028 -2.513 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.295 -9.680 -1.809 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.690 -10.737 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.751 -9.377 0.491 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.448 -9.779 0.310 1.00 0.00 H new ATOM 43 N ARG A 4 4.775 -5.851 -3.123 1.00 0.00 N ATOM 44 CA ARG A 4 3.703 -4.912 -3.526 1.00 0.00 C ATOM 45 C ARG A 4 2.331 -5.568 -3.720 1.00 0.00 C ATOM 46 O ARG A 4 1.327 -4.990 -3.308 1.00 0.00 O ATOM 47 CB ARG A 4 4.124 -4.161 -4.804 1.00 0.00 C ATOM 48 CG ARG A 4 5.242 -3.138 -4.537 1.00 0.00 C ATOM 49 CD ARG A 4 5.722 -2.431 -5.814 1.00 0.00 C ATOM 50 NE ARG A 4 6.359 -3.358 -6.773 1.00 0.00 N ATOM 51 CZ ARG A 4 7.617 -3.767 -6.784 1.00 0.00 C ATOM 52 NH1 ARG A 4 8.484 -3.382 -5.890 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 8.033 -4.586 -7.705 1.00 0.00 N ATOM 0 H ARG A 4 5.588 -5.816 -3.738 1.00 0.00 H new ATOM 0 HA ARG A 4 3.579 -4.215 -2.697 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.462 -4.880 -5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.258 -3.649 -5.224 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.883 -2.392 -3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.086 -3.644 -4.068 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.874 -1.943 -6.295 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.431 -1.648 -5.546 1.00 0.00 H new ATOM 0 HE ARG A 4 5.759 -3.725 -7.512 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.201 -2.743 -5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.445 -3.720 -5.933 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.388 -4.916 -8.423 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.004 -4.898 -7.709 1.00 0.00 H new ATOM 67 N LYS A 5 2.271 -6.780 -4.285 1.00 0.00 N ATOM 68 CA LYS A 5 1.018 -7.505 -4.559 1.00 0.00 C ATOM 69 C LYS A 5 0.282 -7.909 -3.274 1.00 0.00 C ATOM 70 O LYS A 5 -0.935 -7.754 -3.196 1.00 0.00 O ATOM 71 CB LYS A 5 1.328 -8.692 -5.498 1.00 0.00 C ATOM 72 CG LYS A 5 0.086 -9.246 -6.216 1.00 0.00 C ATOM 73 CD LYS A 5 -0.725 -10.268 -5.395 1.00 0.00 C ATOM 74 CE LYS A 5 -2.233 -10.036 -5.534 1.00 0.00 C ATOM 75 NZ LYS A 5 -2.736 -10.367 -6.895 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.104 -7.295 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 5 0.317 -6.844 -5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.057 -8.375 -6.243 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.790 -9.492 -4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.566 -8.414 -6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.400 -9.715 -7.148 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.480 -11.277 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.441 -10.199 -4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.760 -10.642 -4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.459 -8.994 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.761 -10.193 -6.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.254 -9.771 -7.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.546 -11.368 -7.101 1.00 0.00 H new ATOM 89 N ILE A 6 1.013 -8.372 -2.253 1.00 0.00 N ATOM 90 CA ILE A 6 0.459 -8.701 -0.929 1.00 0.00 C ATOM 91 C ILE A 6 0.189 -7.411 -0.140 1.00 0.00 C ATOM 92 O ILE A 6 -0.898 -7.241 0.413 1.00 0.00 O ATOM 93 CB ILE A 6 1.396 -9.679 -0.172 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.307 -11.140 -0.679 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.065 -9.726 1.332 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.759 -11.410 -2.117 1.00 0.00 C ATOM 0 H ILE A 6 2.018 -8.532 -2.321 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.495 -9.214 -1.050 1.00 0.00 H new ATOM 0 HB ILE A 6 2.396 -9.287 -0.356 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.903 -11.765 -0.014 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.272 -11.469 -0.583 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.740 -10.421 1.832 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.184 -8.732 1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.036 -10.059 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.644 -12.470 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.149 -10.825 -2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.806 -11.127 -2.229 1.00 0.00 H new ATOM 108 N LEU A 7 1.139 -6.469 -0.129 1.00 0.00 N ATOM 109 CA LEU A 7 1.038 -5.198 0.597 1.00 0.00 C ATOM 110 C LEU A 7 -0.179 -4.369 0.152 1.00 0.00 C ATOM 111 O LEU A 7 -0.825 -3.733 0.981 1.00 0.00 O ATOM 112 CB LEU A 7 2.357 -4.431 0.394 1.00 0.00 C ATOM 113 CG LEU A 7 2.452 -3.081 1.132 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.350 -3.226 2.651 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.786 -2.415 0.799 1.00 0.00 C ATOM 0 H LEU A 7 2.018 -6.571 -0.636 1.00 0.00 H new ATOM 0 HA LEU A 7 0.882 -5.396 1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.181 -5.065 0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.495 -4.254 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 7 1.609 -2.476 0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.423 -2.243 3.116 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.393 -3.679 2.910 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.161 -3.859 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.856 -1.460 1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.604 -3.062 1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.851 -2.248 -0.276 1.00 0.00 H new ATOM 127 N CYS A 8 -0.545 -4.434 -1.130 1.00 0.00 N ATOM 128 CA CYS A 8 -1.734 -3.790 -1.689 1.00 0.00 C ATOM 129 C CYS A 8 -3.045 -4.260 -1.023 1.00 0.00 C ATOM 130 O CYS A 8 -3.941 -3.450 -0.769 1.00 0.00 O ATOM 131 CB CYS A 8 -1.734 -4.074 -3.199 1.00 0.00 C ATOM 132 SG CYS A 8 -3.199 -3.536 -4.118 1.00 0.00 S ATOM 0 H CYS A 8 -0.007 -4.950 -1.826 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.692 -2.718 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.860 -3.593 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.614 -5.147 -3.345 1.00 0.00 H new ATOM 137 N ALA A 9 -3.146 -5.548 -0.672 1.00 0.00 N ATOM 138 CA ALA A 9 -4.329 -6.099 -0.013 1.00 0.00 C ATOM 139 C ALA A 9 -4.439 -5.622 1.444 1.00 0.00 C ATOM 140 O ALA A 9 -5.537 -5.358 1.932 1.00 0.00 O ATOM 141 CB ALA A 9 -4.278 -7.626 -0.115 1.00 0.00 C ATOM 0 H ALA A 9 -2.409 -6.234 -0.838 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.227 -5.738 -0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.155 -8.053 0.372 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.267 -7.920 -1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.376 -7.993 0.374 1.00 0.00 H new ATOM 147 N ILE A 10 -3.299 -5.442 2.122 1.00 0.00 N ATOM 148 CA ILE A 10 -3.220 -4.856 3.467 1.00 0.00 C ATOM 149 C ILE A 10 -3.581 -3.365 3.423 1.00 0.00 C ATOM 150 O ILE A 10 -4.401 -2.905 4.215 1.00 0.00 O ATOM 151 CB ILE A 10 -1.809 -5.065 4.066 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.321 -6.530 3.993 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.746 -4.540 5.511 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.183 -7.560 4.736 1.00 0.00 C ATOM 0 H ILE A 10 -2.388 -5.704 1.745 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.940 -5.362 4.111 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.126 -4.485 3.445 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.263 -6.822 2.944 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.308 -6.576 4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.745 -4.697 5.912 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.978 -3.475 5.522 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.471 -5.075 6.124 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.748 -8.552 4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.222 -7.305 5.795 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.192 -7.555 4.324 1.00 0.00 H new ATOM 166 N ALA A 11 -3.014 -2.620 2.471 1.00 0.00 N ATOM 167 CA ALA A 11 -3.133 -1.167 2.363 1.00 0.00 C ATOM 168 C ALA A 11 -4.593 -0.699 2.259 1.00 0.00 C ATOM 169 O ALA A 11 -5.042 0.136 3.048 1.00 0.00 O ATOM 170 CB ALA A 11 -2.301 -0.730 1.151 1.00 0.00 C ATOM 0 H ALA A 11 -2.441 -3.026 1.731 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.755 -0.698 3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.365 0.352 1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.261 -1.018 1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.685 -1.213 0.253 1.00 0.00 H new ATOM 176 N LYS A 12 -5.362 -1.287 1.334 1.00 0.00 N ATOM 177 CA LYS A 12 -6.791 -0.986 1.126 1.00 0.00 C ATOM 178 C LYS A 12 -7.713 -1.572 2.207 1.00 0.00 C ATOM 179 O LYS A 12 -8.770 -0.995 2.466 1.00 0.00 O ATOM 180 CB LYS A 12 -7.209 -1.412 -0.294 1.00 0.00 C ATOM 181 CG LYS A 12 -6.409 -0.620 -1.343 1.00 0.00 C ATOM 182 CD LYS A 12 -6.881 -0.787 -2.791 1.00 0.00 C ATOM 183 CE LYS A 12 -6.848 -2.236 -3.288 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.007 -2.292 -4.765 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.006 -1.999 0.696 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.913 0.093 1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.038 -2.480 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.276 -1.240 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.451 0.438 -1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.363 -0.922 -1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.898 -0.406 -2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.255 -0.175 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.905 -2.702 -3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.644 -2.807 -2.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.914 -3.276 -5.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.946 -1.929 -5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.273 -1.710 -5.216 1.00 0.00 H new ATOM 198 N LYS A 13 -7.306 -2.651 2.894 1.00 0.00 N ATOM 199 CA LYS A 13 -8.031 -3.224 4.050 1.00 0.00 C ATOM 200 C LYS A 13 -7.893 -2.368 5.319 1.00 0.00 C ATOM 201 O LYS A 13 -8.878 -2.166 6.030 1.00 0.00 O ATOM 202 CB LYS A 13 -7.565 -4.676 4.256 1.00 0.00 C ATOM 203 CG LYS A 13 -8.308 -5.401 5.389 1.00 0.00 C ATOM 204 CD LYS A 13 -8.051 -6.917 5.390 1.00 0.00 C ATOM 205 CE LYS A 13 -6.574 -7.277 5.602 1.00 0.00 C ATOM 206 NZ LYS A 13 -6.380 -8.751 5.663 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.453 -3.160 2.663 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.099 -3.225 3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.705 -5.230 3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.497 -4.680 4.472 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.998 -4.983 6.347 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.378 -5.218 5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.648 -7.380 6.176 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.389 -7.337 4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.976 -6.863 4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.216 -6.822 6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.372 -8.963 5.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.932 -9.141 6.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.700 -9.180 4.772 1.00 0.00 H new ATOM 220 N LYS A 14 -6.697 -1.824 5.580 1.00 0.00 N ATOM 221 CA LYS A 14 -6.411 -0.882 6.687 1.00 0.00 C ATOM 222 C LYS A 14 -6.822 0.567 6.374 1.00 0.00 C ATOM 223 O LYS A 14 -6.972 1.369 7.297 1.00 0.00 O ATOM 224 CB LYS A 14 -4.913 -0.955 7.058 1.00 0.00 C ATOM 225 CG LYS A 14 -4.567 -2.032 8.101 1.00 0.00 C ATOM 226 CD LYS A 14 -4.933 -3.472 7.700 1.00 0.00 C ATOM 227 CE LYS A 14 -4.368 -4.507 8.685 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.001 -4.425 10.030 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.873 -2.029 5.014 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.020 -1.191 7.536 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.336 -1.145 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.598 0.016 7.439 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.497 -1.989 8.303 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.078 -1.790 9.033 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.018 -3.571 7.654 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.551 -3.678 6.700 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.516 -5.508 8.279 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.293 -4.359 8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.584 -5.144 10.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.839 -3.480 10.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.024 -4.593 9.943 1.00 0.00 H new ATOM 242 N GLY A 15 -6.995 0.912 5.096 1.00 0.00 N ATOM 243 CA GLY A 15 -7.256 2.282 4.634 1.00 0.00 C ATOM 244 C GLY A 15 -6.014 3.189 4.667 1.00 0.00 C ATOM 245 O GLY A 15 -6.148 4.406 4.811 1.00 0.00 O ATOM 0 H GLY A 15 -6.957 0.234 4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.642 2.246 3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.035 2.724 5.255 1.00 0.00 H new ATOM 249 N LYS A 16 -4.811 2.602 4.570 1.00 0.00 N ATOM 250 CA LYS A 16 -3.507 3.280 4.665 1.00 0.00 C ATOM 251 C LYS A 16 -2.655 2.963 3.431 1.00 0.00 C ATOM 252 O LYS A 16 -1.959 1.949 3.378 1.00 0.00 O ATOM 253 CB LYS A 16 -2.839 2.869 5.992 1.00 0.00 C ATOM 254 CG LYS A 16 -1.533 3.616 6.319 1.00 0.00 C ATOM 255 CD LYS A 16 -1.740 5.116 6.583 1.00 0.00 C ATOM 256 CE LYS A 16 -0.424 5.756 7.046 1.00 0.00 C ATOM 257 NZ LYS A 16 -0.595 7.200 7.354 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.715 1.598 4.417 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.627 4.363 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.547 3.033 6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.631 1.800 5.961 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.072 3.160 7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.835 3.493 5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.093 5.607 5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.509 5.257 7.342 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.058 5.236 7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.332 5.636 6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.314 7.599 7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.921 7.700 6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.298 7.312 8.112 1.00 0.00 H new ATOM 271 N CYS A 17 -2.749 3.826 2.422 1.00 0.00 N ATOM 272 CA CYS A 17 -2.093 3.689 1.121 1.00 0.00 C ATOM 273 C CYS A 17 -1.724 5.074 0.551 1.00 0.00 C ATOM 274 O CYS A 17 -2.560 5.982 0.558 1.00 0.00 O ATOM 275 CB CYS A 17 -3.069 2.952 0.199 1.00 0.00 C ATOM 276 SG CYS A 17 -2.421 2.532 -1.425 1.00 0.00 S ATOM 0 H CYS A 17 -3.308 4.677 2.490 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.163 3.128 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.388 2.034 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.958 3.570 0.069 1.00 0.00 H new ATOM 281 N LYS A 18 -0.479 5.253 0.082 1.00 0.00 N ATOM 282 CA LYS A 18 0.074 6.563 -0.333 1.00 0.00 C ATOM 283 C LYS A 18 1.243 6.455 -1.316 1.00 0.00 C ATOM 284 O LYS A 18 1.738 5.359 -1.576 1.00 0.00 O ATOM 285 CB LYS A 18 0.434 7.394 0.926 1.00 0.00 C ATOM 286 CG LYS A 18 1.320 6.729 2.001 1.00 0.00 C ATOM 287 CD LYS A 18 2.756 6.409 1.558 1.00 0.00 C ATOM 288 CE LYS A 18 3.590 5.970 2.770 1.00 0.00 C ATOM 289 NZ LYS A 18 4.995 5.667 2.393 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.185 4.486 -0.023 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.701 7.085 -0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.936 8.303 0.594 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.497 7.700 1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.363 7.385 2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.841 5.804 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.747 5.620 0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.207 7.286 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.578 6.757 3.524 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.137 5.088 3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.526 5.374 3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.008 4.899 1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.436 6.516 1.984 1.00 0.00 H new ATOM 303 N GLY A 19 1.675 7.594 -1.862 1.00 0.00 N ATOM 304 CA GLY A 19 2.885 7.721 -2.687 1.00 0.00 C ATOM 305 C GLY A 19 2.889 6.767 -3.894 1.00 0.00 C ATOM 306 O GLY A 19 1.926 6.781 -4.668 1.00 0.00 O ATOM 0 H GLY A 19 1.182 8.479 -1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.971 8.748 -3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.762 7.523 -2.070 1.00 0.00 H new ATOM 310 N PRO A 20 3.920 5.917 -4.072 1.00 0.00 N ATOM 311 CA PRO A 20 3.937 4.936 -5.154 1.00 0.00 C ATOM 312 C PRO A 20 2.865 3.852 -4.970 1.00 0.00 C ATOM 313 O PRO A 20 2.233 3.455 -5.945 1.00 0.00 O ATOM 314 CB PRO A 20 5.356 4.356 -5.153 1.00 0.00 C ATOM 315 CG PRO A 20 5.801 4.495 -3.697 1.00 0.00 C ATOM 316 CD PRO A 20 5.115 5.784 -3.245 1.00 0.00 C ATOM 0 HA PRO A 20 3.697 5.395 -6.113 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.364 3.315 -5.477 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.014 4.905 -5.827 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.488 3.640 -3.097 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.885 4.565 -3.612 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.854 5.737 -2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.775 6.642 -3.372 1.00 0.00 H new ATOM 324 N LEU A 21 2.586 3.404 -3.739 1.00 0.00 N ATOM 325 CA LEU A 21 1.634 2.315 -3.475 1.00 0.00 C ATOM 326 C LEU A 21 0.199 2.687 -3.883 1.00 0.00 C ATOM 327 O LEU A 21 -0.510 1.860 -4.449 1.00 0.00 O ATOM 328 CB LEU A 21 1.733 1.920 -1.990 1.00 0.00 C ATOM 329 CG LEU A 21 0.935 0.660 -1.604 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.415 -0.601 -2.324 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.079 0.430 -0.101 1.00 0.00 C ATOM 0 H LEU A 21 3.014 3.787 -2.896 1.00 0.00 H new ATOM 0 HA LEU A 21 1.897 1.455 -4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.782 1.760 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.384 2.755 -1.382 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.100 0.836 -1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.812 -1.452 -2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.315 -0.465 -3.401 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.461 -0.785 -2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.519 -0.460 0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.131 0.292 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.690 1.294 0.438 1.00 0.00 H new ATOM 343 N LYS A 22 -0.194 3.950 -3.683 1.00 0.00 N ATOM 344 CA LYS A 22 -1.463 4.552 -4.149 1.00 0.00 C ATOM 345 C LYS A 22 -1.656 4.385 -5.659 1.00 0.00 C ATOM 346 O LYS A 22 -2.733 3.978 -6.096 1.00 0.00 O ATOM 347 CB LYS A 22 -1.470 6.026 -3.695 1.00 0.00 C ATOM 348 CG LYS A 22 -2.484 6.980 -4.347 1.00 0.00 C ATOM 349 CD LYS A 22 -3.940 6.696 -3.963 1.00 0.00 C ATOM 350 CE LYS A 22 -4.837 7.785 -4.566 1.00 0.00 C ATOM 351 NZ LYS A 22 -6.246 7.643 -4.123 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.384 4.615 -3.170 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.316 4.036 -3.707 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.641 6.042 -2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.473 6.432 -3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.238 8.004 -4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.385 6.914 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.241 5.715 -4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.047 6.678 -2.878 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.462 8.767 -4.277 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.791 7.734 -5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.831 8.365 -4.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.596 6.697 -4.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.300 7.768 -3.092 1.00 0.00 H new ATOM 365 N LEU A 23 -0.601 4.636 -6.432 1.00 0.00 N ATOM 366 CA LEU A 23 -0.576 4.463 -7.892 1.00 0.00 C ATOM 367 C LEU A 23 -0.559 2.976 -8.302 1.00 0.00 C ATOM 368 O LEU A 23 -1.324 2.574 -9.178 1.00 0.00 O ATOM 369 CB LEU A 23 0.613 5.278 -8.444 1.00 0.00 C ATOM 370 CG LEU A 23 0.709 5.365 -9.982 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.493 6.620 -10.375 1.00 0.00 C ATOM 372 CD2 LEU A 23 1.438 4.174 -10.613 1.00 0.00 C ATOM 0 H LEU A 23 0.285 4.974 -6.056 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.495 4.846 -8.336 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.552 6.290 -8.044 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.537 4.841 -8.065 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.318 5.380 -10.346 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.561 6.681 -11.461 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.981 7.503 -9.993 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.496 6.570 -9.951 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.470 4.299 -11.695 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.455 4.122 -10.224 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.909 3.253 -10.369 1.00 0.00 H new ATOM 384 N VAL A 24 0.269 2.153 -7.650 1.00 0.00 N ATOM 385 CA VAL A 24 0.438 0.710 -7.939 1.00 0.00 C ATOM 386 C VAL A 24 -0.841 -0.090 -7.658 1.00 0.00 C ATOM 387 O VAL A 24 -1.247 -0.932 -8.460 1.00 0.00 O ATOM 388 CB VAL A 24 1.611 0.153 -7.098 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.753 -1.375 -7.149 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.950 0.743 -7.556 1.00 0.00 C ATOM 0 H VAL A 24 0.861 2.474 -6.883 1.00 0.00 H new ATOM 0 HA VAL A 24 0.656 0.603 -9.002 1.00 0.00 H new ATOM 0 HB VAL A 24 1.369 0.445 -6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.598 -1.683 -6.533 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.841 -1.838 -6.771 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.920 -1.691 -8.179 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.756 0.333 -6.947 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.121 0.489 -8.602 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.927 1.827 -7.445 1.00 0.00 H new ATOM 400 N CYS A 25 -1.477 0.175 -6.517 1.00 0.00 N ATOM 401 CA CYS A 25 -2.595 -0.594 -5.962 1.00 0.00 C ATOM 402 C CYS A 25 -3.984 -0.015 -6.308 1.00 0.00 C ATOM 403 O CYS A 25 -5.006 -0.673 -6.088 1.00 0.00 O ATOM 404 CB CYS A 25 -2.350 -0.638 -4.452 1.00 0.00 C ATOM 405 SG CYS A 25 -3.482 -1.636 -3.469 1.00 0.00 S ATOM 0 H CYS A 25 -1.217 0.966 -5.927 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.621 -1.591 -6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.339 -1.008 -4.284 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.383 0.384 -4.073 1.00 0.00 H new ATOM 410 N LYS A 26 -4.021 1.213 -6.846 1.00 0.00 N ATOM 411 CA LYS A 26 -5.233 1.995 -7.177 1.00 0.00 C ATOM 412 C LYS A 26 -6.181 2.112 -5.981 1.00 0.00 C ATOM 413 O LYS A 26 -7.335 1.673 -5.996 1.00 0.00 O ATOM 414 CB LYS A 26 -5.872 1.497 -8.488 1.00 0.00 C ATOM 415 CG LYS A 26 -4.964 1.828 -9.683 1.00 0.00 C ATOM 416 CD LYS A 26 -5.101 3.289 -10.146 1.00 0.00 C ATOM 417 CE LYS A 26 -3.907 3.742 -10.993 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.798 2.997 -12.276 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.165 1.718 -7.076 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.947 3.027 -7.382 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.036 0.421 -8.435 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.848 1.962 -8.624 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.927 1.633 -9.411 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.206 1.164 -10.513 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.018 3.401 -10.725 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.193 3.937 -9.275 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.999 4.808 -11.203 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.989 3.608 -10.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.975 3.343 -12.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.682 1.982 -12.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.661 3.145 -12.838 1.00 0.00 H new ATOM 432 N CYS A 27 -5.612 2.689 -4.927 1.00 0.00 N ATOM 433 CA CYS A 27 -6.252 2.934 -3.629 1.00 0.00 C ATOM 434 C CYS A 27 -7.285 4.082 -3.674 1.00 0.00 C ATOM 435 O CYS A 27 -7.089 5.047 -4.448 1.00 0.00 O ATOM 436 CB CYS A 27 -5.159 3.159 -2.575 1.00 0.00 C ATOM 437 SG CYS A 27 -4.047 1.748 -2.352 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.280 4.022 -2.916 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.646 3.016 -4.951 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.835 2.055 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.570 4.031 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.632 3.390 -1.620 1.00 0.00 H new