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+ 180:sc= 0 (180deg=0) 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+ 172:sc= 0.747 (180deg=0.719) USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= 1.31 (180deg=1.16) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.946 -9.059 2.369 1.00 0.00 N ATOM 11 CA LEU A 2 5.798 -9.223 1.461 1.00 0.00 C ATOM 12 C LEU A 2 6.024 -8.523 0.100 1.00 0.00 C ATOM 13 O LEU A 2 6.669 -7.469 0.059 1.00 0.00 O ATOM 14 CB LEU A 2 4.523 -8.677 2.135 1.00 0.00 C ATOM 15 CG LEU A 2 4.032 -9.460 3.366 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.863 -8.713 4.009 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.563 -10.871 3.002 1.00 0.00 C ATOM 0 HA LEU A 2 5.683 -10.288 1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.705 -7.644 2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.722 -8.659 1.396 1.00 0.00 H new ATOM 0 HG LEU A 2 4.872 -9.544 4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.514 -9.266 4.881 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.191 -7.720 4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.050 -8.620 3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.226 -11.386 3.902 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.740 -10.809 2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.389 -11.425 2.555 1.00 0.00 H new ATOM 29 N PRO A 3 5.472 -9.054 -1.009 1.00 0.00 N ATOM 30 CA PRO A 3 5.485 -8.395 -2.316 1.00 0.00 C ATOM 31 C PRO A 3 4.471 -7.241 -2.376 1.00 0.00 C ATOM 32 O PRO A 3 3.498 -7.210 -1.618 1.00 0.00 O ATOM 33 CB PRO A 3 5.148 -9.506 -3.316 1.00 0.00 C ATOM 34 CG PRO A 3 4.201 -10.403 -2.519 1.00 0.00 C ATOM 35 CD PRO A 3 4.767 -10.327 -1.101 1.00 0.00 C ATOM 0 HA PRO A 3 6.449 -7.934 -2.534 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.672 -9.111 -4.214 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.039 -10.044 -3.638 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.173 -10.044 -2.563 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.198 -11.425 -2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.969 -10.384 -0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.442 -11.160 -0.907 1.00 0.00 H new ATOM 43 N ARG A 4 4.643 -6.322 -3.336 1.00 0.00 N ATOM 44 CA ARG A 4 3.770 -5.140 -3.545 1.00 0.00 C ATOM 45 C ARG A 4 2.286 -5.502 -3.706 1.00 0.00 C ATOM 46 O ARG A 4 1.420 -4.799 -3.186 1.00 0.00 O ATOM 47 CB ARG A 4 4.270 -4.339 -4.763 1.00 0.00 C ATOM 48 CG ARG A 4 5.627 -3.661 -4.493 1.00 0.00 C ATOM 49 CD ARG A 4 6.148 -2.865 -5.701 1.00 0.00 C ATOM 50 NE ARG A 4 6.431 -3.726 -6.869 1.00 0.00 N ATOM 51 CZ ARG A 4 7.539 -4.407 -7.116 1.00 0.00 C ATOM 52 NH1 ARG A 4 8.559 -4.401 -6.305 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.640 -5.120 -8.201 1.00 0.00 N ATOM 0 H ARG A 4 5.408 -6.373 -4.009 1.00 0.00 H new ATOM 0 HA ARG A 4 3.834 -4.529 -2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.362 -5.005 -5.621 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.532 -3.581 -5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.530 -2.992 -3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.360 -4.421 -4.221 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.412 -2.111 -5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.056 -2.334 -5.417 1.00 0.00 H new ATOM 0 HE ARG A 4 5.688 -3.804 -7.563 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.522 -3.858 -5.443 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.395 -4.940 -6.533 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.864 -5.155 -8.863 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.495 -5.644 -8.389 1.00 0.00 H new ATOM 67 N LYS A 5 2.001 -6.651 -4.333 1.00 0.00 N ATOM 68 CA LYS A 5 0.685 -7.284 -4.474 1.00 0.00 C ATOM 69 C LYS A 5 -0.046 -7.465 -3.136 1.00 0.00 C ATOM 70 O LYS A 5 -1.253 -7.239 -3.061 1.00 0.00 O ATOM 71 CB LYS A 5 0.962 -8.633 -5.170 1.00 0.00 C ATOM 72 CG LYS A 5 -0.229 -9.587 -5.274 1.00 0.00 C ATOM 73 CD LYS A 5 -1.391 -9.019 -6.094 1.00 0.00 C ATOM 74 CE LYS A 5 -2.495 -10.066 -6.021 1.00 0.00 C ATOM 75 NZ LYS A 5 -3.697 -9.671 -6.801 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.733 -7.199 -4.785 1.00 0.00 H new ATOM 0 HA LYS A 5 0.011 -6.654 -5.054 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.331 -8.432 -6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.763 -9.140 -4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.102 -10.522 -5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.583 -9.825 -4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.728 -8.065 -5.688 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.091 -8.838 -7.126 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.117 -11.017 -6.397 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.776 -10.223 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.421 -10.413 -6.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.075 -8.777 -6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.437 -9.546 -7.800 1.00 0.00 H new ATOM 89 N ILE A 6 0.680 -7.850 -2.084 1.00 0.00 N ATOM 90 CA ILE A 6 0.124 -8.185 -0.762 1.00 0.00 C ATOM 91 C ILE A 6 0.308 -7.026 0.229 1.00 0.00 C ATOM 92 O ILE A 6 -0.591 -6.762 1.025 1.00 0.00 O ATOM 93 CB ILE A 6 0.697 -9.531 -0.260 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.404 -10.650 -1.293 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.075 -9.886 1.103 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.990 -12.024 -0.953 1.00 0.00 C ATOM 0 H ILE A 6 1.695 -7.941 -2.124 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.953 -8.324 -0.852 1.00 0.00 H new ATOM 0 HB ILE A 6 1.777 -9.439 -0.142 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.676 -10.750 -1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.792 -10.338 -2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.482 -10.835 1.452 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.309 -9.103 1.825 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.007 -9.971 0.998 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.729 -12.735 -1.737 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.075 -11.949 -0.878 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.584 -12.367 -0.002 1.00 0.00 H new ATOM 108 N LEU A 7 1.381 -6.234 0.109 1.00 0.00 N ATOM 109 CA LEU A 7 1.498 -4.941 0.799 1.00 0.00 C ATOM 110 C LEU A 7 0.318 -4.011 0.467 1.00 0.00 C ATOM 111 O LEU A 7 -0.125 -3.258 1.330 1.00 0.00 O ATOM 112 CB LEU A 7 2.825 -4.260 0.414 1.00 0.00 C ATOM 113 CG LEU A 7 4.094 -4.934 0.964 1.00 0.00 C ATOM 114 CD1 LEU A 7 5.328 -4.261 0.367 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.183 -4.826 2.489 1.00 0.00 C ATOM 0 H LEU A 7 2.190 -6.469 -0.466 1.00 0.00 H new ATOM 0 HA LEU A 7 1.481 -5.133 1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.894 -4.225 -0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.800 -3.228 0.765 1.00 0.00 H new ATOM 0 HG LEU A 7 4.048 -5.988 0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.227 -4.738 0.757 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.306 -4.359 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.332 -3.205 0.636 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.094 -5.315 2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.202 -3.775 2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.317 -5.311 2.939 1.00 0.00 H new ATOM 127 N CYS A 8 -0.255 -4.109 -0.737 1.00 0.00 N ATOM 128 CA CYS A 8 -1.471 -3.379 -1.101 1.00 0.00 C ATOM 129 C CYS A 8 -2.730 -3.889 -0.373 1.00 0.00 C ATOM 130 O CYS A 8 -3.621 -3.101 -0.059 1.00 0.00 O ATOM 131 CB CYS A 8 -1.653 -3.418 -2.620 1.00 0.00 C ATOM 132 SG CYS A 8 -3.050 -2.405 -3.172 1.00 0.00 S ATOM 0 H CYS A 8 0.112 -4.697 -1.486 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.344 -2.347 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.740 -3.068 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.806 -4.449 -2.939 1.00 0.00 H new ATOM 137 N ALA A 9 -2.805 -5.181 -0.038 1.00 0.00 N ATOM 138 CA ALA A 9 -3.921 -5.726 0.739 1.00 0.00 C ATOM 139 C ALA A 9 -3.894 -5.184 2.180 1.00 0.00 C ATOM 140 O ALA A 9 -4.929 -4.776 2.711 1.00 0.00 O ATOM 141 CB ALA A 9 -3.880 -7.260 0.686 1.00 0.00 C ATOM 0 H ALA A 9 -2.100 -5.872 -0.295 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.867 -5.403 0.304 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.710 -7.666 1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.963 -7.591 -0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.938 -7.614 1.106 1.00 0.00 H new ATOM 147 N ILE A 10 -2.696 -5.075 2.768 1.00 0.00 N ATOM 148 CA ILE A 10 -2.463 -4.374 4.041 1.00 0.00 C ATOM 149 C ILE A 10 -2.840 -2.892 3.910 1.00 0.00 C ATOM 150 O ILE A 10 -3.610 -2.378 4.720 1.00 0.00 O ATOM 151 CB ILE A 10 -0.988 -4.521 4.488 1.00 0.00 C ATOM 152 CG1 ILE A 10 -0.496 -5.986 4.524 1.00 0.00 C ATOM 153 CG2 ILE A 10 -0.760 -3.821 5.840 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.210 -6.906 5.522 1.00 0.00 C ATOM 0 H ILE A 10 -1.848 -5.477 2.368 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.095 -4.829 4.804 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.384 -4.027 3.727 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.604 -6.410 3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.569 -5.986 4.756 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.282 -3.935 6.138 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.996 -2.761 5.745 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.404 -4.270 6.596 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.785 -7.908 5.462 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.081 -6.517 6.532 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.273 -6.948 5.282 1.00 0.00 H new ATOM 166 N ALA A 11 -2.347 -2.217 2.865 1.00 0.00 N ATOM 167 CA ALA A 11 -2.557 -0.789 2.637 1.00 0.00 C ATOM 168 C ALA A 11 -4.048 -0.423 2.576 1.00 0.00 C ATOM 169 O ALA A 11 -4.480 0.514 3.244 1.00 0.00 O ATOM 170 CB ALA A 11 -1.834 -0.388 1.343 1.00 0.00 C ATOM 0 H ALA A 11 -1.780 -2.660 2.142 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.144 -0.235 3.480 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.981 0.676 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.768 -0.595 1.442 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.238 -0.960 0.508 1.00 0.00 H new ATOM 176 N LYS A 12 -4.851 -1.183 1.825 1.00 0.00 N ATOM 177 CA LYS A 12 -6.291 -0.928 1.657 1.00 0.00 C ATOM 178 C LYS A 12 -7.105 -1.262 2.915 1.00 0.00 C ATOM 179 O LYS A 12 -8.065 -0.552 3.216 1.00 0.00 O ATOM 180 CB LYS A 12 -6.796 -1.681 0.417 1.00 0.00 C ATOM 181 CG LYS A 12 -6.165 -1.101 -0.864 1.00 0.00 C ATOM 182 CD LYS A 12 -6.595 -1.813 -2.151 1.00 0.00 C ATOM 183 CE LYS A 12 -6.322 -3.323 -2.130 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.653 -3.954 -3.435 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.520 -2.000 1.311 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.436 0.141 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.551 -2.740 0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.882 -1.609 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.428 -0.046 -0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.080 -1.154 -0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.660 -1.646 -2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.071 -1.368 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.273 -3.501 -1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.910 -3.789 -1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.457 -4.974 -3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.660 -3.804 -3.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.074 -3.525 -4.185 1.00 0.00 H new ATOM 198 N LYS A 13 -6.694 -2.272 3.696 1.00 0.00 N ATOM 199 CA LYS A 13 -7.299 -2.633 4.985 1.00 0.00 C ATOM 200 C LYS A 13 -7.017 -1.609 6.098 1.00 0.00 C ATOM 201 O LYS A 13 -7.905 -1.321 6.901 1.00 0.00 O ATOM 202 CB LYS A 13 -6.797 -4.040 5.336 1.00 0.00 C ATOM 203 CG LYS A 13 -7.648 -4.697 6.420 1.00 0.00 C ATOM 204 CD LYS A 13 -7.238 -6.163 6.602 1.00 0.00 C ATOM 205 CE LYS A 13 -8.322 -6.832 7.441 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.034 -8.269 7.688 1.00 0.00 N1+ ATOM 0 H LYS A 13 -5.912 -2.875 3.441 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.385 -2.626 4.897 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.806 -4.662 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.762 -3.982 5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.529 -4.160 7.361 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.702 -4.638 6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.139 -6.658 5.636 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.270 -6.233 7.097 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.413 -6.312 8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.282 -6.738 6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.797 -8.682 8.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.972 -8.772 6.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.131 -8.360 8.196 1.00 0.00 H new ATOM 220 N LYS A 14 -5.808 -1.029 6.126 1.00 0.00 N ATOM 221 CA LYS A 14 -5.390 0.017 7.087 1.00 0.00 C ATOM 222 C LYS A 14 -5.811 1.441 6.681 1.00 0.00 C ATOM 223 O LYS A 14 -5.903 2.313 7.546 1.00 0.00 O ATOM 224 CB LYS A 14 -3.866 -0.066 7.314 1.00 0.00 C ATOM 225 CG LYS A 14 -3.431 -1.025 8.437 1.00 0.00 C ATOM 226 CD LYS A 14 -3.865 -2.490 8.275 1.00 0.00 C ATOM 227 CE LYS A 14 -3.262 -3.314 9.421 1.00 0.00 C ATOM 228 NZ LYS A 14 -3.710 -4.731 9.390 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.071 -1.277 5.466 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.916 -0.184 8.020 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.391 -0.379 6.384 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.492 0.932 7.543 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.344 -0.995 8.513 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.827 -0.651 9.381 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.952 -2.565 8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.530 -2.879 7.313 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.174 -3.277 9.359 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.543 -2.867 10.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.278 -5.249 10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.746 -4.770 9.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.420 -5.167 8.492 1.00 0.00 H new ATOM 242 N GLY A 15 -6.060 1.689 5.392 1.00 0.00 N ATOM 243 CA GLY A 15 -6.363 3.020 4.834 1.00 0.00 C ATOM 244 C GLY A 15 -5.110 3.806 4.420 1.00 0.00 C ATOM 245 O GLY A 15 -5.130 5.037 4.338 1.00 0.00 O ATOM 0 H GLY A 15 -6.058 0.954 4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.013 2.903 3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.918 3.598 5.573 1.00 0.00 H new ATOM 249 N LYS A 16 -4.005 3.092 4.185 1.00 0.00 N ATOM 250 CA LYS A 16 -2.646 3.594 3.963 1.00 0.00 C ATOM 251 C LYS A 16 -2.174 3.510 2.503 1.00 0.00 C ATOM 252 O LYS A 16 -1.009 3.799 2.234 1.00 0.00 O ATOM 253 CB LYS A 16 -1.721 2.824 4.927 1.00 0.00 C ATOM 254 CG LYS A 16 -1.917 3.178 6.415 1.00 0.00 C ATOM 255 CD LYS A 16 -1.576 4.625 6.809 1.00 0.00 C ATOM 256 CE LYS A 16 -0.120 4.991 6.485 1.00 0.00 C ATOM 257 NZ LYS A 16 0.228 6.348 6.986 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.040 2.074 4.142 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.622 4.664 4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.888 1.755 4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.685 3.021 4.652 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.956 2.984 6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.304 2.504 7.013 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.245 5.309 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.753 4.760 7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.549 4.255 6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.035 4.950 5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.218 6.562 6.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.394 7.053 6.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.104 6.379 8.018 1.00 0.00 H new ATOM 271 N CYS A 17 -3.038 3.143 1.547 1.00 0.00 N ATOM 272 CA CYS A 17 -2.679 3.125 0.127 1.00 0.00 C ATOM 273 C CYS A 17 -2.687 4.550 -0.448 1.00 0.00 C ATOM 274 O CYS A 17 -3.698 5.053 -0.943 1.00 0.00 O ATOM 275 CB CYS A 17 -3.576 2.169 -0.655 1.00 0.00 C ATOM 276 SG CYS A 17 -2.845 1.732 -2.250 1.00 0.00 S ATOM 0 H CYS A 17 -3.997 2.853 1.736 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.662 2.745 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.743 1.265 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.551 2.631 -0.814 1.00 0.00 H new ATOM 281 N LYS A 18 -1.537 5.205 -0.307 1.00 0.00 N ATOM 282 CA LYS A 18 -1.272 6.622 -0.607 1.00 0.00 C ATOM 283 C LYS A 18 0.101 6.770 -1.272 1.00 0.00 C ATOM 284 O LYS A 18 0.936 5.866 -1.177 1.00 0.00 O ATOM 285 CB LYS A 18 -1.362 7.439 0.700 1.00 0.00 C ATOM 286 CG LYS A 18 -2.811 7.594 1.199 1.00 0.00 C ATOM 287 CD LYS A 18 -2.871 8.264 2.581 1.00 0.00 C ATOM 288 CE LYS A 18 -4.293 8.695 2.981 1.00 0.00 C ATOM 289 NZ LYS A 18 -5.263 7.567 3.023 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.704 4.733 0.044 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.017 7.003 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.766 6.952 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.929 8.426 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.380 8.187 0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.285 6.614 1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.483 7.574 3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.219 9.137 2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.258 9.171 3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.650 9.445 2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.162 7.897 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.426 7.213 2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.879 6.801 3.613 1.00 0.00 H new ATOM 303 N GLY A 19 0.326 7.889 -1.964 1.00 0.00 N ATOM 304 CA GLY A 19 1.593 8.201 -2.639 1.00 0.00 C ATOM 305 C GLY A 19 2.067 7.070 -3.570 1.00 0.00 C ATOM 306 O GLY A 19 1.338 6.721 -4.506 1.00 0.00 O ATOM 0 H GLY A 19 -0.378 8.618 -2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.475 9.117 -3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.361 8.394 -1.890 1.00 0.00 H new ATOM 310 N PRO A 20 3.248 6.460 -3.335 1.00 0.00 N ATOM 311 CA PRO A 20 3.775 5.403 -4.196 1.00 0.00 C ATOM 312 C PRO A 20 2.892 4.147 -4.215 1.00 0.00 C ATOM 313 O PRO A 20 2.673 3.591 -5.286 1.00 0.00 O ATOM 314 CB PRO A 20 5.186 5.113 -3.673 1.00 0.00 C ATOM 315 CG PRO A 20 5.116 5.513 -2.200 1.00 0.00 C ATOM 316 CD PRO A 20 4.153 6.698 -2.216 1.00 0.00 C ATOM 0 HA PRO A 20 3.792 5.725 -5.237 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.448 4.062 -3.790 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.938 5.691 -4.210 1.00 0.00 H new ATOM 0 HG2 PRO A 20 4.745 4.699 -1.577 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.095 5.792 -1.810 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.604 6.768 -1.277 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.691 7.638 -2.341 1.00 0.00 H new ATOM 324 N LEU A 21 2.314 3.715 -3.085 1.00 0.00 N ATOM 325 CA LEU A 21 1.491 2.493 -3.037 1.00 0.00 C ATOM 326 C LEU A 21 0.201 2.646 -3.868 1.00 0.00 C ATOM 327 O LEU A 21 -0.217 1.724 -4.571 1.00 0.00 O ATOM 328 CB LEU A 21 1.189 2.132 -1.562 1.00 0.00 C ATOM 329 CG LEU A 21 1.326 0.641 -1.185 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.524 -0.309 -2.076 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.787 0.191 -1.203 1.00 0.00 C ATOM 0 H LEU A 21 2.400 4.194 -2.188 1.00 0.00 H new ATOM 0 HA LEU A 21 2.050 1.672 -3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.857 2.710 -0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.173 2.452 -1.332 1.00 0.00 H new ATOM 0 HG LEU A 21 0.914 0.581 -0.178 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.676 -1.336 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.535 -0.060 -2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.859 -0.209 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.846 -0.863 -0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.199 0.333 -2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.358 0.782 -0.487 1.00 0.00 H new ATOM 343 N LYS A 22 -0.382 3.850 -3.854 1.00 0.00 N ATOM 344 CA LYS A 22 -1.536 4.242 -4.681 1.00 0.00 C ATOM 345 C LYS A 22 -1.180 4.278 -6.168 1.00 0.00 C ATOM 346 O LYS A 22 -1.966 3.801 -6.979 1.00 0.00 O ATOM 347 CB LYS A 22 -2.065 5.599 -4.188 1.00 0.00 C ATOM 348 CG LYS A 22 -3.279 6.113 -4.977 1.00 0.00 C ATOM 349 CD LYS A 22 -3.818 7.390 -4.319 1.00 0.00 C ATOM 350 CE LYS A 22 -4.888 8.100 -5.161 1.00 0.00 C ATOM 351 NZ LYS A 22 -6.221 7.458 -5.048 1.00 0.00 N1+ ATOM 0 H LYS A 22 -0.056 4.604 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.322 3.494 -4.576 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.337 5.512 -3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.264 6.336 -4.251 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.995 6.316 -6.010 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.057 5.350 -5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.239 7.139 -3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.990 8.077 -4.141 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.962 9.141 -4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.579 8.105 -6.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.890 7.933 -5.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.146 6.454 -5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.562 7.536 -4.069 1.00 0.00 H new ATOM 365 N LEU A 23 0.005 4.771 -6.531 1.00 0.00 N ATOM 366 CA LEU A 23 0.495 4.765 -7.917 1.00 0.00 C ATOM 367 C LEU A 23 0.777 3.337 -8.431 1.00 0.00 C ATOM 368 O LEU A 23 0.477 3.024 -9.584 1.00 0.00 O ATOM 369 CB LEU A 23 1.737 5.674 -7.990 1.00 0.00 C ATOM 370 CG LEU A 23 2.349 5.835 -9.395 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.376 6.469 -10.392 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.590 6.725 -9.310 1.00 0.00 C ATOM 0 H LEU A 23 0.659 5.189 -5.869 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.277 5.155 -8.580 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.468 6.661 -7.613 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.500 5.274 -7.322 1.00 0.00 H new ATOM 0 HG LEU A 23 2.598 4.835 -9.749 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.859 6.559 -11.365 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.489 5.842 -10.484 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.086 7.458 -10.038 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.024 6.840 -10.303 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.310 7.704 -8.921 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.322 6.266 -8.645 1.00 0.00 H new ATOM 384 N VAL A 24 1.298 2.459 -7.568 1.00 0.00 N ATOM 385 CA VAL A 24 1.579 1.040 -7.858 1.00 0.00 C ATOM 386 C VAL A 24 0.291 0.226 -8.037 1.00 0.00 C ATOM 387 O VAL A 24 0.170 -0.536 -8.997 1.00 0.00 O ATOM 388 CB VAL A 24 2.450 0.443 -6.728 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.588 -1.084 -6.775 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.869 1.023 -6.770 1.00 0.00 C ATOM 0 H VAL A 24 1.546 2.721 -6.614 1.00 0.00 H new ATOM 0 HA VAL A 24 2.122 0.987 -8.801 1.00 0.00 H new ATOM 0 HB VAL A 24 1.925 0.712 -5.812 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.214 -1.418 -5.948 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.602 -1.541 -6.692 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.046 -1.379 -7.719 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.463 0.589 -5.966 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.330 0.788 -7.730 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.824 2.105 -6.644 1.00 0.00 H new ATOM 400 N CYS A 25 -0.669 0.379 -7.118 1.00 0.00 N ATOM 401 CA CYS A 25 -1.834 -0.506 -6.991 1.00 0.00 C ATOM 402 C CYS A 25 -3.157 0.099 -7.515 1.00 0.00 C ATOM 403 O CYS A 25 -4.165 -0.604 -7.627 1.00 0.00 O ATOM 404 CB CYS A 25 -1.923 -0.919 -5.519 1.00 0.00 C ATOM 405 SG CYS A 25 -2.935 -2.384 -5.194 1.00 0.00 S ATOM 0 H CYS A 25 -0.659 1.133 -6.431 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.690 -1.375 -7.634 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.915 -1.103 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.326 -0.083 -4.947 1.00 0.00 H new ATOM 410 N LYS A 26 -3.154 1.395 -7.856 1.00 0.00 N ATOM 411 CA LYS A 26 -4.296 2.186 -8.370 1.00 0.00 C ATOM 412 C LYS A 26 -5.496 2.159 -7.420 1.00 0.00 C ATOM 413 O LYS A 26 -6.634 1.855 -7.790 1.00 0.00 O ATOM 414 CB LYS A 26 -4.592 1.840 -9.839 1.00 0.00 C ATOM 415 CG LYS A 26 -3.359 2.078 -10.728 1.00 0.00 C ATOM 416 CD LYS A 26 -2.920 3.545 -10.901 1.00 0.00 C ATOM 417 CE LYS A 26 -3.997 4.479 -11.478 1.00 0.00 C ATOM 418 NZ LYS A 26 -4.359 4.132 -12.879 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.307 1.959 -7.778 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.017 3.240 -8.387 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.902 0.798 -9.914 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.424 2.446 -10.197 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.523 1.517 -10.312 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.562 1.662 -11.715 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.606 3.932 -9.932 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.047 3.573 -11.554 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.889 4.431 -10.853 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.638 5.508 -11.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.088 4.790 -13.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.516 4.203 -13.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.727 3.160 -12.912 1.00 0.00 H new ATOM 432 N CYS A 27 -5.170 2.479 -6.171 1.00 0.00 N ATOM 433 CA CYS A 27 -6.096 2.589 -5.036 1.00 0.00 C ATOM 434 C CYS A 27 -7.053 3.794 -5.166 1.00 0.00 C ATOM 435 O CYS A 27 -8.206 3.697 -4.690 1.00 0.00 O ATOM 436 CB CYS A 27 -5.287 2.622 -3.731 1.00 0.00 C ATOM 437 SG CYS A 27 -4.411 1.085 -3.359 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.642 4.837 -5.724 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.206 2.680 -5.904 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.744 1.713 -5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.563 3.435 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.961 2.851 -2.905 1.00 0.00 H new