USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ -177:sc= 0 (180deg=-0.00567) USER MOD Single : A 5 HIS : no HD1:sc= -0.835 K(o=-0.84,f=-0.065) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 159:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= 1.24 K(o=1.2,f=-0.037) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -0.0343 (180deg=-0.219) USER MOD Single : A 22 SER OG : rot 180:sc= 0.00372 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.259 -8.293 -0.303 1.00 0.00 N ATOM 2 CA LEU A 1 11.676 -7.783 1.021 1.00 0.00 C ATOM 3 C LEU A 1 12.580 -6.573 0.866 1.00 0.00 C ATOM 4 O LEU A 1 13.792 -6.705 0.672 1.00 0.00 O ATOM 5 CB LEU A 1 12.397 -8.874 1.818 1.00 0.00 C ATOM 6 CG LEU A 1 11.526 -10.049 2.263 1.00 0.00 C ATOM 7 CD1 LEU A 1 12.366 -11.080 3.000 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.385 -9.562 3.146 1.00 0.00 C ATOM 0 H1 LEU A 1 10.601 -9.088 -0.177 1.00 0.00 H new ATOM 0 H2 LEU A 1 10.787 -7.534 -0.834 1.00 0.00 H new ATOM 0 H3 LEU A 1 12.096 -8.616 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 1 10.780 -7.486 1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 1 13.216 -9.261 1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 1 12.842 -8.419 2.703 1.00 0.00 H new ATOM 0 HG LEU A 1 11.099 -10.519 1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.732 -11.911 3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 1 13.151 -11.449 2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 1 12.818 -10.620 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.775 -10.411 3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.793 -9.069 4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.769 -8.856 2.589 1.00 0.00 H new ATOM 22 N ARG A 2 11.984 -5.396 0.941 1.00 0.00 N ATOM 23 CA ARG A 2 12.725 -4.151 0.831 1.00 0.00 C ATOM 24 C ARG A 2 11.984 -3.062 1.591 1.00 0.00 C ATOM 25 O ARG A 2 10.875 -3.294 2.069 1.00 0.00 O ATOM 26 CB ARG A 2 12.868 -3.753 -0.637 1.00 0.00 C ATOM 27 CG ARG A 2 13.972 -2.747 -0.918 1.00 0.00 C ATOM 28 CD ARG A 2 15.346 -3.320 -0.622 1.00 0.00 C ATOM 29 NE ARG A 2 16.412 -2.383 -0.961 1.00 0.00 N ATOM 30 CZ ARG A 2 17.703 -2.627 -0.764 1.00 0.00 C ATOM 31 NH1 ARG A 2 18.090 -3.778 -0.225 1.00 0.00 N ATOM 32 NH2 ARG A 2 18.608 -1.720 -1.110 1.00 0.00 N ATOM 0 H ARG A 2 10.981 -5.276 1.079 1.00 0.00 H new ATOM 0 HA ARG A 2 13.720 -4.283 1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.055 -4.651 -1.226 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.921 -3.338 -0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.925 -2.438 -1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.813 -1.854 -0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.412 -3.577 0.435 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.483 -4.244 -1.184 1.00 0.00 H new ATOM 0 HE ARG A 2 16.150 -1.488 -1.374 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.395 -4.477 0.039 1.00 0.00 H new ATOM 0 HH12 ARG A 2 19.082 -3.963 -0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.312 -0.837 -1.526 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.600 -1.906 -0.959 1.00 0.00 H new ATOM 46 N LEU A 3 12.577 -1.887 1.702 1.00 0.00 N ATOM 47 CA LEU A 3 11.913 -0.777 2.360 1.00 0.00 C ATOM 48 C LEU A 3 10.848 -0.162 1.459 1.00 0.00 C ATOM 49 O LEU A 3 9.656 -0.245 1.742 1.00 0.00 O ATOM 50 CB LEU A 3 12.932 0.287 2.775 1.00 0.00 C ATOM 51 CG LEU A 3 12.333 1.581 3.330 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.443 1.292 4.527 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.433 2.560 3.708 1.00 0.00 C ATOM 0 H LEU A 3 13.510 -1.678 1.348 1.00 0.00 H new ATOM 0 HA LEU A 3 11.422 -1.163 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.594 -0.141 3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.549 0.533 1.911 1.00 0.00 H new ATOM 0 HG LEU A 3 11.721 2.034 2.551 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.028 2.226 4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.631 0.630 4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.031 0.812 5.310 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.987 3.474 4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.073 2.112 4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.028 2.796 2.826 1.00 0.00 H new ATOM 65 N ILE A 4 11.290 0.426 0.362 1.00 0.00 N ATOM 66 CA ILE A 4 10.409 1.163 -0.540 1.00 0.00 C ATOM 67 C ILE A 4 9.285 0.291 -1.103 1.00 0.00 C ATOM 68 O ILE A 4 8.168 0.761 -1.311 1.00 0.00 O ATOM 69 CB ILE A 4 11.225 1.802 -1.679 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.062 2.955 -1.119 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.329 2.279 -2.817 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.239 4.110 -0.583 1.00 0.00 C ATOM 0 H ILE A 4 12.266 0.409 0.068 1.00 0.00 H new ATOM 0 HA ILE A 4 9.933 1.950 0.045 1.00 0.00 H new ATOM 0 HB ILE A 4 11.889 1.045 -2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.698 2.574 -0.320 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.722 3.326 -1.903 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.942 2.724 -3.601 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.777 1.432 -3.225 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.627 3.023 -2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.904 4.886 -0.205 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.622 4.519 -1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.598 3.756 0.224 1.00 0.00 H new ATOM 84 N HIS A 5 9.565 -0.986 -1.309 1.00 0.00 N ATOM 85 CA HIS A 5 8.565 -1.894 -1.870 1.00 0.00 C ATOM 86 C HIS A 5 7.515 -2.229 -0.821 1.00 0.00 C ATOM 87 O HIS A 5 6.391 -2.614 -1.145 1.00 0.00 O ATOM 88 CB HIS A 5 9.222 -3.172 -2.397 1.00 0.00 C ATOM 89 CG HIS A 5 10.237 -2.908 -3.462 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.048 -3.209 -4.792 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.457 -2.338 -3.377 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.113 -2.831 -5.477 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.984 -2.300 -4.640 1.00 0.00 N ATOM 0 H HIS A 5 10.465 -1.418 -1.100 1.00 0.00 H new ATOM 0 HA HIS A 5 8.079 -1.395 -2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.699 -3.697 -1.569 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.452 -3.834 -2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.932 -1.977 -2.476 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.248 -2.939 -6.543 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.898 -1.924 -4.892 1.00 0.00 H new ATOM 102 N ALA A 6 7.888 -2.048 0.435 1.00 0.00 N ATOM 103 CA ALA A 6 6.985 -2.250 1.548 1.00 0.00 C ATOM 104 C ALA A 6 6.217 -0.969 1.796 1.00 0.00 C ATOM 105 O ALA A 6 5.038 -0.981 2.143 1.00 0.00 O ATOM 106 CB ALA A 6 7.776 -2.640 2.782 1.00 0.00 C ATOM 0 H ALA A 6 8.827 -1.757 0.708 1.00 0.00 H new ATOM 0 HA ALA A 6 6.283 -3.052 1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.094 -2.791 3.619 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.322 -3.563 2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.481 -1.846 3.028 1.00 0.00 H new ATOM 112 N VAL A 7 6.924 0.138 1.608 1.00 0.00 N ATOM 113 CA VAL A 7 6.352 1.468 1.696 1.00 0.00 C ATOM 114 C VAL A 7 5.223 1.642 0.698 1.00 0.00 C ATOM 115 O VAL A 7 4.101 1.975 1.063 1.00 0.00 O ATOM 116 CB VAL A 7 7.433 2.539 1.433 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.822 3.890 1.077 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.340 2.658 2.640 1.00 0.00 C ATOM 0 H VAL A 7 7.920 0.134 1.388 1.00 0.00 H new ATOM 0 HA VAL A 7 5.955 1.591 2.704 1.00 0.00 H new ATOM 0 HB VAL A 7 8.022 2.221 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.618 4.614 0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.216 3.789 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.195 4.234 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.101 3.415 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.751 2.946 3.511 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.822 1.699 2.829 1.00 0.00 H new ATOM 128 N ARG A 8 5.527 1.408 -0.564 1.00 0.00 N ATOM 129 CA ARG A 8 4.550 1.575 -1.620 1.00 0.00 C ATOM 130 C ARG A 8 3.433 0.555 -1.477 1.00 0.00 C ATOM 131 O ARG A 8 2.270 0.853 -1.738 1.00 0.00 O ATOM 132 CB ARG A 8 5.239 1.464 -2.971 1.00 0.00 C ATOM 133 CG ARG A 8 6.273 2.556 -3.185 1.00 0.00 C ATOM 134 CD ARG A 8 6.942 2.441 -4.544 1.00 0.00 C ATOM 135 NE ARG A 8 6.006 2.686 -5.642 1.00 0.00 N ATOM 136 CZ ARG A 8 6.279 2.436 -6.925 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.448 1.912 -7.271 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.380 2.713 -7.861 1.00 0.00 N ATOM 0 H ARG A 8 6.446 1.101 -0.883 1.00 0.00 H new ATOM 0 HA ARG A 8 4.098 2.564 -1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.721 0.490 -3.051 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.491 1.515 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.795 3.532 -3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.029 2.499 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.765 3.154 -4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.374 1.446 -4.652 1.00 0.00 H new ATOM 0 HE ARG A 8 5.090 3.071 -5.413 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.143 1.698 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.652 1.723 -8.252 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.480 3.117 -7.600 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.589 2.522 -8.841 1.00 0.00 H new ATOM 152 N GLY A 9 3.789 -0.632 -1.008 1.00 0.00 N ATOM 153 CA GLY A 9 2.796 -1.646 -0.724 1.00 0.00 C ATOM 154 C GLY A 9 2.039 -1.345 0.551 1.00 0.00 C ATOM 155 O GLY A 9 1.176 -2.113 0.970 1.00 0.00 O ATOM 0 H GLY A 9 4.752 -0.911 -0.819 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.095 -1.713 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.282 -2.618 -0.638 1.00 0.00 H new ATOM 159 N TYR A 10 2.417 -0.256 1.203 1.00 0.00 N ATOM 160 CA TYR A 10 1.676 0.272 2.325 1.00 0.00 C ATOM 161 C TYR A 10 0.676 1.346 1.876 1.00 0.00 C ATOM 162 O TYR A 10 -0.530 1.193 2.056 1.00 0.00 O ATOM 163 CB TYR A 10 2.649 0.823 3.375 1.00 0.00 C ATOM 164 CG TYR A 10 2.102 1.960 4.197 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.739 3.185 4.180 1.00 0.00 C ATOM 166 CD2 TYR A 10 0.954 1.819 4.968 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.259 4.251 4.908 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.462 2.881 5.704 1.00 0.00 C ATOM 169 CZ TYR A 10 1.118 4.097 5.669 1.00 0.00 C ATOM 170 OH TYR A 10 0.631 5.163 6.393 1.00 0.00 O ATOM 0 H TYR A 10 3.249 0.284 0.964 1.00 0.00 H new ATOM 0 HA TYR A 10 1.098 -0.536 2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.938 0.013 4.045 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.556 1.159 2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.631 3.310 3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.441 0.869 4.992 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.772 5.201 4.884 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.429 2.761 6.302 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.178 4.890 6.873 1.00 0.00 H new ATOM 180 N TRP A 11 1.171 2.437 1.284 1.00 0.00 N ATOM 181 CA TRP A 11 0.322 3.604 1.054 1.00 0.00 C ATOM 182 C TRP A 11 -0.571 3.466 -0.174 1.00 0.00 C ATOM 183 O TRP A 11 -1.624 4.095 -0.236 1.00 0.00 O ATOM 184 CB TRP A 11 1.131 4.908 0.996 1.00 0.00 C ATOM 185 CG TRP A 11 2.169 5.000 -0.082 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.454 4.553 -0.027 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.023 5.633 -1.357 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.110 4.846 -1.197 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.252 5.513 -2.029 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.965 6.283 -1.997 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.454 6.023 -3.309 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.165 6.790 -3.266 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.401 6.657 -3.910 1.00 0.00 C ATOM 0 H TRP A 11 2.134 2.535 0.962 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.337 3.654 1.920 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.434 5.737 0.872 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.624 5.048 1.958 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.894 4.041 0.816 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.078 4.606 -1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.008 6.387 -1.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.406 5.922 -3.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.355 7.297 -3.769 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.526 7.064 -4.903 1.00 0.00 H new ATOM 204 N LEU A 12 -0.196 2.630 -1.131 1.00 0.00 N ATOM 205 CA LEU A 12 -1.037 2.423 -2.303 1.00 0.00 C ATOM 206 C LEU A 12 -2.247 1.604 -1.899 1.00 0.00 C ATOM 207 O LEU A 12 -3.315 1.684 -2.503 1.00 0.00 O ATOM 208 CB LEU A 12 -0.251 1.721 -3.408 1.00 0.00 C ATOM 209 CG LEU A 12 0.917 2.533 -3.964 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.752 1.688 -4.915 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.403 3.772 -4.670 1.00 0.00 C ATOM 0 H LEU A 12 0.670 2.091 -1.122 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.367 3.386 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.131 0.776 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.932 1.480 -4.225 1.00 0.00 H new ATOM 0 HG LEU A 12 1.552 2.841 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.579 2.284 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.146 0.822 -4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.130 1.351 -5.744 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.245 4.343 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.250 3.478 -5.492 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.156 4.387 -3.965 1.00 0.00 H new ATOM 223 N THR A 13 -2.045 0.842 -0.845 1.00 0.00 N ATOM 224 CA THR A 13 -3.060 0.016 -0.237 1.00 0.00 C ATOM 225 C THR A 13 -3.961 0.829 0.683 1.00 0.00 C ATOM 226 O THR A 13 -5.016 0.371 1.120 1.00 0.00 O ATOM 227 CB THR A 13 -2.341 -1.049 0.573 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.962 -1.039 0.195 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.909 -2.407 0.304 1.00 0.00 C ATOM 0 H THR A 13 -1.142 0.780 -0.375 1.00 0.00 H new ATOM 0 HA THR A 13 -3.692 -0.421 -1.010 1.00 0.00 H new ATOM 0 HB THR A 13 -2.462 -0.832 1.634 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.425 -1.449 0.905 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.375 -3.149 0.897 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.965 -2.419 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.801 -2.643 -0.755 1.00 0.00 H new ATOM 237 N ASN A 14 -3.517 2.031 0.992 1.00 0.00 N ATOM 238 CA ASN A 14 -4.262 2.922 1.869 1.00 0.00 C ATOM 239 C ASN A 14 -5.011 3.999 1.093 1.00 0.00 C ATOM 240 O ASN A 14 -6.194 4.230 1.334 1.00 0.00 O ATOM 241 CB ASN A 14 -3.328 3.566 2.882 1.00 0.00 C ATOM 242 CG ASN A 14 -3.163 2.733 4.138 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.889 2.916 5.115 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.218 1.809 4.123 1.00 0.00 N ATOM 0 H ASN A 14 -2.638 2.418 0.648 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.004 2.317 2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.352 3.721 2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.713 4.550 3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.070 1.217 4.941 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.636 1.688 3.294 1.00 0.00 H new ATOM 251 N LYS A 15 -4.318 4.658 0.162 1.00 0.00 N ATOM 252 CA LYS A 15 -4.908 5.753 -0.614 1.00 0.00 C ATOM 253 C LYS A 15 -6.075 5.262 -1.458 1.00 0.00 C ATOM 254 O LYS A 15 -6.969 6.031 -1.811 1.00 0.00 O ATOM 255 CB LYS A 15 -3.838 6.433 -1.486 1.00 0.00 C ATOM 256 CG LYS A 15 -3.158 5.527 -2.507 1.00 0.00 C ATOM 257 CD LYS A 15 -3.982 5.387 -3.776 1.00 0.00 C ATOM 258 CE LYS A 15 -3.330 4.450 -4.779 1.00 0.00 C ATOM 259 NZ LYS A 15 -4.117 4.345 -6.038 1.00 0.00 N ATOM 0 H LYS A 15 -3.347 4.453 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.298 6.493 0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.300 7.267 -2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.074 6.854 -0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.176 5.931 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.996 4.542 -2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.975 5.014 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.116 6.368 -4.231 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.326 4.806 -5.008 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.224 3.460 -4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.637 3.696 -6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.067 3.981 -5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.197 5.285 -6.477 1.00 0.00 H new ATOM 273 N VAL A 16 -6.044 3.980 -1.771 1.00 0.00 N ATOM 274 CA VAL A 16 -7.100 3.331 -2.523 1.00 0.00 C ATOM 275 C VAL A 16 -8.437 3.422 -1.789 1.00 0.00 C ATOM 276 O VAL A 16 -8.584 2.934 -0.665 1.00 0.00 O ATOM 277 CB VAL A 16 -6.753 1.852 -2.794 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.375 1.147 -1.501 1.00 0.00 C ATOM 279 CG2 VAL A 16 -7.914 1.141 -3.474 1.00 0.00 C ATOM 0 H VAL A 16 -5.281 3.357 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.190 3.853 -3.476 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.895 1.820 -3.466 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.134 0.105 -1.712 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.508 1.638 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.212 1.192 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.647 0.100 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.793 1.183 -2.831 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.134 1.630 -4.423 1.00 0.00 H new ATOM 289 N PRO A 17 -9.414 4.091 -2.403 1.00 0.00 N ATOM 290 CA PRO A 17 -10.766 4.163 -1.865 1.00 0.00 C ATOM 291 C PRO A 17 -11.447 2.801 -1.898 1.00 0.00 C ATOM 292 O PRO A 17 -11.668 2.222 -2.966 1.00 0.00 O ATOM 293 CB PRO A 17 -11.476 5.151 -2.795 1.00 0.00 C ATOM 294 CG PRO A 17 -10.674 5.152 -4.052 1.00 0.00 C ATOM 295 CD PRO A 17 -9.262 4.851 -3.648 1.00 0.00 C ATOM 0 HA PRO A 17 -10.784 4.475 -0.821 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.504 4.844 -2.985 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.517 6.147 -2.354 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.046 4.404 -4.752 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.738 6.118 -4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.742 4.271 -4.411 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.686 5.763 -3.493 1.00 0.00 H new ATOM 303 N ILE A 18 -11.773 2.295 -0.722 1.00 0.00 N ATOM 304 CA ILE A 18 -12.428 0.999 -0.597 1.00 0.00 C ATOM 305 C ILE A 18 -13.720 1.123 0.188 1.00 0.00 C ATOM 306 O ILE A 18 -14.173 0.179 0.838 1.00 0.00 O ATOM 307 CB ILE A 18 -11.511 -0.051 0.070 1.00 0.00 C ATOM 308 CG1 ILE A 18 -11.012 0.456 1.429 1.00 0.00 C ATOM 309 CG2 ILE A 18 -10.339 -0.388 -0.842 1.00 0.00 C ATOM 310 CD1 ILE A 18 -10.142 -0.537 2.171 1.00 0.00 C ATOM 0 H ILE A 18 -11.595 2.763 0.167 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.652 0.658 -1.608 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.089 -0.960 0.237 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.448 1.377 1.278 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.872 0.707 2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.703 -1.129 -0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.714 -0.791 -1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.760 0.514 -1.039 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.828 -0.107 3.122 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -10.708 -1.450 2.355 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.263 -0.770 1.571 1.00 0.00 H new ATOM 322 N LYS A 19 -14.307 2.297 0.110 1.00 0.00 N ATOM 323 CA LYS A 19 -15.581 2.561 0.762 1.00 0.00 C ATOM 324 C LYS A 19 -16.656 2.692 -0.303 1.00 0.00 C ATOM 325 O LYS A 19 -17.610 1.913 -0.347 1.00 0.00 O ATOM 326 CB LYS A 19 -15.517 3.843 1.601 1.00 0.00 C ATOM 327 CG LYS A 19 -14.279 3.949 2.479 1.00 0.00 C ATOM 328 CD LYS A 19 -14.258 2.894 3.572 1.00 0.00 C ATOM 329 CE LYS A 19 -12.981 2.971 4.397 1.00 0.00 C ATOM 330 NZ LYS A 19 -12.780 4.318 5.000 1.00 0.00 N ATOM 0 H LYS A 19 -13.923 3.092 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.815 1.735 1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.550 4.704 0.933 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.403 3.895 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.387 3.847 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.241 4.940 2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.122 3.026 4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.345 1.904 3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.016 2.222 5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.127 2.727 3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.009 4.275 5.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.535 4.999 4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.656 4.622 5.471 1.00 0.00 H new ATOM 344 N ARG A 20 -16.499 3.695 -1.156 1.00 0.00 N ATOM 345 CA ARG A 20 -17.345 3.839 -2.328 1.00 0.00 C ATOM 346 C ARG A 20 -16.595 3.357 -3.564 1.00 0.00 C ATOM 347 O ARG A 20 -15.471 3.787 -3.815 1.00 0.00 O ATOM 348 CB ARG A 20 -17.787 5.292 -2.515 1.00 0.00 C ATOM 349 CG ARG A 20 -18.692 5.792 -1.403 1.00 0.00 C ATOM 350 CD ARG A 20 -19.179 7.208 -1.663 1.00 0.00 C ATOM 351 NE ARG A 20 -20.050 7.688 -0.589 1.00 0.00 N ATOM 352 CZ ARG A 20 -20.620 8.893 -0.569 1.00 0.00 C ATOM 353 NH1 ARG A 20 -20.415 9.748 -1.564 1.00 0.00 N ATOM 354 NH2 ARG A 20 -21.398 9.241 0.449 1.00 0.00 N ATOM 0 H ARG A 20 -15.791 4.422 -1.056 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.239 3.232 -2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -16.904 5.929 -2.570 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -18.308 5.386 -3.468 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -19.549 5.126 -1.305 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -18.154 5.761 -0.455 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -18.322 7.875 -1.762 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -19.718 7.239 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 20 -20.233 7.060 0.194 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -19.819 9.484 -2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -20.854 10.669 -1.544 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -21.559 8.587 1.215 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -21.835 10.163 0.465 1.00 0.00 H new ATOM 368 N PRO A 21 -17.204 2.462 -4.351 1.00 0.00 N ATOM 369 CA PRO A 21 -16.571 1.892 -5.539 1.00 0.00 C ATOM 370 C PRO A 21 -16.701 2.794 -6.766 1.00 0.00 C ATOM 371 O PRO A 21 -16.797 2.322 -7.902 1.00 0.00 O ATOM 372 CB PRO A 21 -17.338 0.589 -5.736 1.00 0.00 C ATOM 373 CG PRO A 21 -18.708 0.871 -5.216 1.00 0.00 C ATOM 374 CD PRO A 21 -18.562 1.927 -4.146 1.00 0.00 C ATOM 0 HA PRO A 21 -15.496 1.760 -5.413 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -17.365 0.301 -6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -16.870 -0.232 -5.193 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -19.361 1.220 -6.016 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -19.160 -0.033 -4.807 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -19.317 2.706 -4.249 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -18.677 1.502 -3.149 1.00 0.00 H new ATOM 382 N SER A 22 -16.701 4.090 -6.528 1.00 0.00 N ATOM 383 CA SER A 22 -16.793 5.067 -7.594 1.00 0.00 C ATOM 384 C SER A 22 -15.504 5.877 -7.688 1.00 0.00 C ATOM 385 O SER A 22 -15.444 6.989 -7.117 1.00 0.00 O ATOM 386 CB SER A 22 -18.004 5.972 -7.359 1.00 0.00 C ATOM 387 OG SER A 22 -18.206 6.206 -5.971 1.00 0.00 O ATOM 388 OXT SER A 22 -14.535 5.375 -8.298 1.00 0.00 O ATOM 0 H SER A 22 -16.637 4.495 -5.594 1.00 0.00 H new ATOM 0 HA SER A 22 -16.928 4.552 -8.545 1.00 0.00 H new ATOM 0 HB2 SER A 22 -17.858 6.922 -7.874 1.00 0.00 H new ATOM 0 HB3 SER A 22 -18.895 5.512 -7.787 1.00 0.00 H new ATOM 0 HG SER A 22 -18.984 6.788 -5.847 1.00 0.00 H new TER 394 SER A 22