USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 229 hydrogens (5 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.49) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.395 8.999 -10.192 1.00 74.12 C HETATM 2 O ACE A 1 8.733 8.470 -11.086 1.00 43.31 O HETATM 3 CH3 ACE A 1 10.243 10.198 -10.440 1.00 3.43 C HETATM 0 H1 ACE A 1 9.904 11.020 -9.809 1.00 3.43 H new HETATM 0 H2 ACE A 1 11.281 9.964 -10.205 1.00 3.43 H new HETATM 0 H3 ACE A 1 10.165 10.488 -11.488 1.00 3.43 H new ATOM 7 N LYS A 2 9.408 8.550 -8.942 1.00 23.32 N ATOM 8 CA LYS A 2 8.629 7.385 -8.538 1.00 44.11 C ATOM 9 C LYS A 2 7.380 7.806 -7.771 1.00 21.54 C ATOM 10 O LYS A 2 6.405 7.058 -7.696 1.00 71.23 O ATOM 11 CB LYS A 2 9.481 6.451 -7.675 1.00 75.44 C ATOM 12 CG LYS A 2 9.864 7.045 -6.331 1.00 62.13 C ATOM 13 CD LYS A 2 11.213 6.530 -5.858 1.00 62.25 C ATOM 14 CE LYS A 2 12.338 7.479 -6.242 1.00 70.04 C ATOM 15 NZ LYS A 2 13.575 7.220 -5.455 1.00 64.25 N ATOM 0 H LYS A 2 9.950 8.976 -8.190 1.00 23.32 H new ATOM 0 HA LYS A 2 8.319 6.855 -9.439 1.00 44.11 H new ATOM 0 HB2 LYS A 2 8.934 5.523 -7.510 1.00 75.44 H new ATOM 0 HB3 LYS A 2 10.389 6.193 -8.221 1.00 75.44 H new ATOM 0 HG2 LYS A 2 9.895 8.132 -6.408 1.00 62.13 H new ATOM 0 HG3 LYS A 2 9.101 6.799 -5.593 1.00 62.13 H new ATOM 0 HD2 LYS A 2 11.196 6.403 -4.776 1.00 62.25 H new ATOM 0 HD3 LYS A 2 11.401 5.547 -6.291 1.00 62.25 H new ATOM 0 HE2 LYS A 2 12.555 7.374 -7.305 1.00 70.04 H new ATOM 0 HE3 LYS A 2 12.015 8.508 -6.083 1.00 70.04 H new ATOM 0 HZ1 LYS A 2 14.318 7.887 -5.746 1.00 64.25 H new ATOM 0 HZ2 LYS A 2 13.375 7.345 -4.442 1.00 64.25 H new ATOM 0 HZ3 LYS A 2 13.898 6.246 -5.626 1.00 64.25 H new ATOM 29 N ARG A 3 7.416 9.007 -7.203 1.00 22.53 N ATOM 30 CA ARG A 3 6.287 9.526 -6.441 1.00 74.13 C ATOM 31 C ARG A 3 6.479 11.006 -6.125 1.00 10.14 C ATOM 32 O ARG A 3 7.192 11.362 -5.186 1.00 10.40 O ATOM 33 CB ARG A 3 6.112 8.734 -5.144 1.00 15.40 C ATOM 34 CG ARG A 3 4.909 7.805 -5.155 1.00 15.41 C ATOM 35 CD ARG A 3 3.654 8.513 -4.668 1.00 54.34 C ATOM 36 NE ARG A 3 2.756 7.608 -3.956 1.00 73.14 N ATOM 37 CZ ARG A 3 2.044 6.659 -4.554 1.00 34.13 C ATOM 38 NH1 ARG A 3 2.125 6.492 -5.867 1.00 33.25 N ATOM 39 NH2 ARG A 3 1.249 5.874 -3.837 1.00 54.35 N ATOM 0 H ARG A 3 8.215 9.639 -7.256 1.00 22.53 H new ATOM 0 HA ARG A 3 5.389 9.416 -7.049 1.00 74.13 H new ATOM 0 HB2 ARG A 3 7.012 8.147 -4.963 1.00 15.40 H new ATOM 0 HB3 ARG A 3 6.014 9.432 -4.313 1.00 15.40 H new ATOM 0 HG2 ARG A 3 4.747 7.429 -6.165 1.00 15.41 H new ATOM 0 HG3 ARG A 3 5.109 6.941 -4.522 1.00 15.41 H new ATOM 0 HD2 ARG A 3 3.934 9.336 -4.011 1.00 54.34 H new ATOM 0 HD3 ARG A 3 3.130 8.948 -5.519 1.00 54.34 H new ATOM 0 HE ARG A 3 2.671 7.710 -2.945 1.00 73.14 H new ATOM 0 HH11 ARG A 3 2.735 7.093 -6.421 1.00 33.25 H new ATOM 0 HH12 ARG A 3 1.577 5.762 -6.323 1.00 33.25 H new ATOM 0 HH21 ARG A 3 1.185 5.999 -2.827 1.00 54.35 H new ATOM 0 HH22 ARG A 3 0.702 5.146 -4.296 1.00 54.35 H new ATOM 53 N ILE A 4 5.839 11.863 -6.914 1.00 23.43 N ATOM 54 CA ILE A 4 5.940 13.303 -6.717 1.00 12.42 C ATOM 55 C ILE A 4 5.631 13.684 -5.273 1.00 31.33 C ATOM 56 O ILE A 4 6.147 14.674 -4.757 1.00 14.33 O ATOM 57 CB ILE A 4 4.985 14.067 -7.653 1.00 12.53 C ATOM 58 CG1 ILE A 4 5.318 13.765 -9.115 1.00 3.10 C ATOM 59 CG2 ILE A 4 5.064 15.563 -7.384 1.00 32.20 C ATOM 60 CD1 ILE A 4 4.122 13.325 -9.929 1.00 53.42 C ATOM 0 H ILE A 4 5.245 11.585 -7.695 1.00 23.43 H new ATOM 0 HA ILE A 4 6.967 13.582 -6.952 1.00 12.42 H new ATOM 0 HB ILE A 4 3.965 13.735 -7.457 1.00 12.53 H new ATOM 0 HG12 ILE A 4 5.751 14.655 -9.572 1.00 3.10 H new ATOM 0 HG13 ILE A 4 6.079 12.986 -9.152 1.00 3.10 H new ATOM 0 HG21 ILE A 4 4.383 16.089 -8.053 1.00 32.20 H new ATOM 0 HG22 ILE A 4 4.782 15.762 -6.350 1.00 32.20 H new ATOM 0 HG23 ILE A 4 6.083 15.910 -7.556 1.00 32.20 H new ATOM 0 HD11 ILE A 4 4.433 13.128 -10.955 1.00 53.42 H new ATOM 0 HD12 ILE A 4 3.702 12.417 -9.497 1.00 53.42 H new ATOM 0 HD13 ILE A 4 3.368 14.112 -9.923 1.00 53.42 H new ATOM 72 N GLY A 5 4.786 12.888 -4.624 1.00 70.44 N ATOM 73 CA GLY A 5 4.424 13.156 -3.245 1.00 10.20 C ATOM 74 C GLY A 5 3.003 13.664 -3.107 1.00 55.30 C ATOM 75 O GLY A 5 2.660 14.724 -3.633 1.00 24.34 O ATOM 0 H GLY A 5 4.346 12.062 -5.029 1.00 70.44 H new ATOM 0 HA2 GLY A 5 4.539 12.244 -2.659 1.00 10.20 H new ATOM 0 HA3 GLY A 5 5.112 13.892 -2.829 1.00 10.20 H new ATOM 79 N VAL A 6 2.171 12.907 -2.399 1.00 71.41 N ATOM 80 CA VAL A 6 0.778 13.286 -2.194 1.00 60.30 C ATOM 81 C VAL A 6 0.498 13.575 -0.724 1.00 10.14 C ATOM 82 O VAL A 6 -0.462 14.270 -0.389 1.00 64.10 O ATOM 83 CB VAL A 6 -0.181 12.183 -2.681 1.00 12.33 C ATOM 84 CG1 VAL A 6 -1.625 12.655 -2.595 1.00 43.21 C ATOM 85 CG2 VAL A 6 0.168 11.763 -4.100 1.00 75.25 C ATOM 0 H VAL A 6 2.438 12.027 -1.957 1.00 71.41 H new ATOM 0 HA VAL A 6 0.606 14.190 -2.778 1.00 60.30 H new ATOM 0 HB VAL A 6 -0.069 11.315 -2.032 1.00 12.33 H new ATOM 0 HG11 VAL A 6 -2.288 11.863 -2.943 1.00 43.21 H new ATOM 0 HG12 VAL A 6 -1.866 12.902 -1.561 1.00 43.21 H new ATOM 0 HG13 VAL A 6 -1.757 13.539 -3.219 1.00 43.21 H new ATOM 0 HG21 VAL A 6 -0.519 10.983 -4.428 1.00 75.25 H new ATOM 0 HG22 VAL A 6 0.085 12.623 -4.765 1.00 75.25 H new ATOM 0 HG23 VAL A 6 1.189 11.381 -4.126 1.00 75.25 H new ATOM 95 N ARG A 7 1.343 13.038 0.151 1.00 75.13 N ATOM 96 CA ARG A 7 1.186 13.238 1.586 1.00 34.23 C ATOM 97 C ARG A 7 2.276 14.156 2.130 1.00 44.13 C ATOM 98 O ARG A 7 2.954 13.825 3.104 1.00 72.53 O ATOM 99 CB ARG A 7 1.224 11.894 2.317 1.00 2.41 C ATOM 100 CG ARG A 7 -0.058 11.090 2.181 1.00 13.10 C ATOM 101 CD ARG A 7 -0.129 9.975 3.213 1.00 42.22 C ATOM 102 NE ARG A 7 -1.262 10.139 4.119 1.00 75.22 N ATOM 103 CZ ARG A 7 -1.454 9.390 5.200 1.00 45.35 C ATOM 104 NH1 ARG A 7 -0.590 8.432 5.507 1.00 14.24 N ATOM 105 NH2 ARG A 7 -2.510 9.600 5.975 1.00 4.01 N ATOM 0 H ARG A 7 2.143 12.461 -0.109 1.00 75.13 H new ATOM 0 HA ARG A 7 0.219 13.710 1.758 1.00 34.23 H new ATOM 0 HB2 ARG A 7 2.055 11.304 1.932 1.00 2.41 H new ATOM 0 HB3 ARG A 7 1.422 12.071 3.374 1.00 2.41 H new ATOM 0 HG2 ARG A 7 -0.917 11.751 2.298 1.00 13.10 H new ATOM 0 HG3 ARG A 7 -0.117 10.664 1.179 1.00 13.10 H new ATOM 0 HD2 ARG A 7 -0.208 9.014 2.704 1.00 42.22 H new ATOM 0 HD3 ARG A 7 0.796 9.955 3.789 1.00 42.22 H new ATOM 0 HE ARG A 7 -1.944 10.869 3.911 1.00 75.22 H new ATOM 0 HH11 ARG A 7 0.223 8.269 4.913 1.00 14.24 H new ATOM 0 HH12 ARG A 7 -0.739 7.858 6.337 1.00 14.24 H new ATOM 0 HH21 ARG A 7 -3.176 10.337 5.741 1.00 4.01 H new ATOM 0 HH22 ARG A 7 -2.656 9.025 6.804 1.00 4.01 H new ATOM 119 N LEU A 8 2.441 15.311 1.494 1.00 63.30 N ATOM 120 CA LEU A 8 3.450 16.278 1.913 1.00 63.51 C ATOM 121 C LEU A 8 3.054 16.943 3.227 1.00 50.53 C ATOM 122 O LEU A 8 1.876 17.046 3.568 1.00 14.14 O ATOM 123 CB LEU A 8 3.649 17.339 0.829 1.00 32.04 C ATOM 124 CG LEU A 8 3.574 16.845 -0.616 1.00 14.12 C ATOM 125 CD1 LEU A 8 2.271 17.288 -1.264 1.00 43.32 C ATOM 126 CD2 LEU A 8 4.767 17.348 -1.414 1.00 43.41 C ATOM 0 H LEU A 8 1.889 15.601 0.686 1.00 63.30 H new ATOM 0 HA LEU A 8 4.388 15.745 2.066 1.00 63.51 H new ATOM 0 HB2 LEU A 8 2.896 18.115 0.966 1.00 32.04 H new ATOM 0 HB3 LEU A 8 4.621 17.808 0.982 1.00 32.04 H new ATOM 0 HG LEU A 8 3.601 15.755 -0.610 1.00 14.12 H new ATOM 0 HD11 LEU A 8 2.235 16.928 -2.292 1.00 43.32 H new ATOM 0 HD12 LEU A 8 1.429 16.878 -0.706 1.00 43.32 H new ATOM 0 HD13 LEU A 8 2.214 18.376 -1.259 1.00 43.32 H new ATOM 0 HD21 LEU A 8 4.697 16.987 -2.440 1.00 43.41 H new ATOM 0 HD22 LEU A 8 4.772 18.438 -1.413 1.00 43.41 H new ATOM 0 HD23 LEU A 8 5.688 16.980 -0.962 1.00 43.41 H new ATOM 138 N PRO A 9 4.060 17.410 3.981 1.00 22.53 N ATOM 139 CA PRO A 9 3.841 18.077 5.268 1.00 24.52 C ATOM 140 C PRO A 9 3.196 19.449 5.108 1.00 62.24 C ATOM 141 O PRO A 9 2.805 19.836 4.008 1.00 54.53 O ATOM 142 CB PRO A 9 5.254 18.214 5.841 1.00 21.44 C ATOM 143 CG PRO A 9 6.148 18.216 4.650 1.00 51.04 C ATOM 144 CD PRO A 9 5.489 17.322 3.636 1.00 30.30 C ATOM 0 HA PRO A 9 3.159 17.516 5.907 1.00 24.52 H new ATOM 0 HB2 PRO A 9 5.360 19.133 6.417 1.00 21.44 H new ATOM 0 HB3 PRO A 9 5.491 17.388 6.512 1.00 21.44 H new ATOM 0 HG2 PRO A 9 6.273 19.225 4.258 1.00 51.04 H new ATOM 0 HG3 PRO A 9 7.141 17.849 4.907 1.00 51.04 H new ATOM 0 HD2 PRO A 9 5.678 17.662 2.618 1.00 30.30 H new ATOM 0 HD3 PRO A 9 5.856 16.298 3.704 1.00 30.30 H new ATOM 152 N GLY A 10 3.089 20.180 6.213 1.00 51.43 N ATOM 153 CA GLY A 10 2.491 21.502 6.172 1.00 34.02 C ATOM 154 C GLY A 10 3.527 22.606 6.106 1.00 63.12 C ATOM 155 O GLY A 10 3.216 23.775 6.337 1.00 30.34 O ATOM 0 H GLY A 10 3.405 19.881 7.135 1.00 51.43 H new ATOM 0 HA2 GLY A 10 1.833 21.573 5.306 1.00 34.02 H new ATOM 0 HA3 GLY A 10 1.870 21.644 7.056 1.00 34.02 H new ATOM 159 N HIS A 11 4.764 22.236 5.790 1.00 24.22 N ATOM 160 CA HIS A 11 5.851 23.204 5.695 1.00 23.13 C ATOM 161 C HIS A 11 6.003 23.711 4.264 1.00 3.45 C ATOM 162 O HIS A 11 6.550 24.789 4.034 1.00 2.40 O ATOM 163 CB HIS A 11 7.163 22.577 6.169 1.00 42.43 C ATOM 164 CG HIS A 11 7.658 23.134 7.468 1.00 31.23 C ATOM 165 ND1 HIS A 11 7.478 22.495 8.677 1.00 4.53 N ATOM 166 CD2 HIS A 11 8.331 24.275 7.744 1.00 43.35 C ATOM 167 CE1 HIS A 11 8.018 23.221 9.640 1.00 4.12 C ATOM 168 NE2 HIS A 11 8.543 24.306 9.100 1.00 40.20 N ATOM 0 H HIS A 11 5.039 21.273 5.595 1.00 24.22 H new ATOM 0 HA HIS A 11 5.609 24.050 6.338 1.00 23.13 H new ATOM 0 HB2 HIS A 11 7.025 21.501 6.274 1.00 42.43 H new ATOM 0 HB3 HIS A 11 7.925 22.728 5.405 1.00 42.43 H new ATOM 0 HD2 HIS A 11 8.643 25.023 7.030 1.00 43.35 H new ATOM 0 HE1 HIS A 11 8.028 22.970 10.690 1.00 4.12 H new ATOM 0 HE2 HIS A 11 9.027 25.046 9.608 1.00 40.20 H new ATOM 176 N GLN A 12 5.517 22.927 3.309 1.00 74.45 N ATOM 177 CA GLN A 12 5.600 23.297 1.901 1.00 63.23 C ATOM 178 C GLN A 12 4.257 23.808 1.391 1.00 33.04 C ATOM 179 O GLN A 12 4.199 24.618 0.466 1.00 74.33 O ATOM 180 CB GLN A 12 6.055 22.100 1.063 1.00 11.31 C ATOM 181 CG GLN A 12 7.241 22.404 0.163 1.00 65.44 C ATOM 182 CD GLN A 12 7.792 21.164 -0.515 1.00 54.22 C ATOM 183 OE1 GLN A 12 7.377 20.044 -0.217 1.00 25.34 O ATOM 184 NE2 GLN A 12 8.730 21.359 -1.434 1.00 61.12 N ATOM 0 H GLN A 12 5.061 22.031 3.484 1.00 74.45 H new ATOM 0 HA GLN A 12 6.332 24.099 1.805 1.00 63.23 H new ATOM 0 HB2 GLN A 12 6.317 21.279 1.730 1.00 11.31 H new ATOM 0 HB3 GLN A 12 5.221 21.759 0.449 1.00 11.31 H new ATOM 0 HG2 GLN A 12 6.940 23.126 -0.597 1.00 65.44 H new ATOM 0 HG3 GLN A 12 8.029 22.872 0.753 1.00 65.44 H new ATOM 0 HE21 GLN A 12 9.044 22.305 -1.649 1.00 61.12 H new ATOM 0 HE22 GLN A 12 9.136 20.563 -1.925 1.00 61.12 H new ATOM 193 N LYS A 13 3.178 23.330 2.001 1.00 34.34 N ATOM 194 CA LYS A 13 1.833 23.738 1.611 1.00 4.23 C ATOM 195 C LYS A 13 1.599 25.211 1.929 1.00 14.42 C ATOM 196 O LYS A 13 0.977 25.933 1.149 1.00 35.24 O ATOM 197 CB LYS A 13 0.789 22.878 2.327 1.00 40.41 C ATOM 198 CG LYS A 13 -0.084 22.071 1.383 1.00 75.24 C ATOM 199 CD LYS A 13 -0.819 22.967 0.399 1.00 33.54 C ATOM 200 CE LYS A 13 -2.234 22.470 0.144 1.00 52.44 C ATOM 201 NZ LYS A 13 -2.725 22.865 -1.206 1.00 63.20 N ATOM 0 H LYS A 13 3.208 22.659 2.768 1.00 34.34 H new ATOM 0 HA LYS A 13 1.734 23.596 0.535 1.00 4.23 H new ATOM 0 HB2 LYS A 13 1.298 22.197 3.010 1.00 40.41 H new ATOM 0 HB3 LYS A 13 0.154 23.523 2.934 1.00 40.41 H new ATOM 0 HG2 LYS A 13 0.533 21.358 0.836 1.00 75.24 H new ATOM 0 HG3 LYS A 13 -0.806 21.492 1.959 1.00 75.24 H new ATOM 0 HD2 LYS A 13 -0.854 23.985 0.788 1.00 33.54 H new ATOM 0 HD3 LYS A 13 -0.270 23.004 -0.542 1.00 33.54 H new ATOM 0 HE2 LYS A 13 -2.260 21.384 0.237 1.00 52.44 H new ATOM 0 HE3 LYS A 13 -2.903 22.871 0.906 1.00 52.44 H new ATOM 0 HZ1 LYS A 13 -3.692 22.508 -1.342 1.00 63.20 H new ATOM 0 HZ2 LYS A 13 -2.724 23.902 -1.286 1.00 63.20 H new ATOM 0 HZ3 LYS A 13 -2.102 22.461 -1.934 1.00 63.20 H new ATOM 215 N ARG A 14 2.101 25.652 3.078 1.00 64.40 N ATOM 216 CA ARG A 14 1.946 27.039 3.498 1.00 3.11 C ATOM 217 C ARG A 14 2.568 27.989 2.478 1.00 75.31 C ATOM 218 O ARG A 14 2.223 29.170 2.424 1.00 32.44 O ATOM 219 CB ARG A 14 2.590 27.254 4.869 1.00 1.10 C ATOM 220 CG ARG A 14 2.233 28.587 5.507 1.00 31.43 C ATOM 221 CD ARG A 14 3.451 29.250 6.130 1.00 2.12 C ATOM 222 NE ARG A 14 4.345 29.811 5.121 1.00 50.23 N ATOM 223 CZ ARG A 14 5.370 30.606 5.407 1.00 51.31 C ATOM 224 NH1 ARG A 14 5.629 30.932 6.666 1.00 64.23 N ATOM 225 NH2 ARG A 14 6.138 31.077 4.433 1.00 40.22 N ATOM 0 H ARG A 14 2.619 25.068 3.735 1.00 64.40 H new ATOM 0 HA ARG A 14 0.880 27.254 3.567 1.00 3.11 H new ATOM 0 HB2 ARG A 14 2.283 26.448 5.536 1.00 1.10 H new ATOM 0 HB3 ARG A 14 3.673 27.188 4.767 1.00 1.10 H new ATOM 0 HG2 ARG A 14 1.802 29.248 4.755 1.00 31.43 H new ATOM 0 HG3 ARG A 14 1.470 28.434 6.271 1.00 31.43 H new ATOM 0 HD2 ARG A 14 3.127 30.041 6.807 1.00 2.12 H new ATOM 0 HD3 ARG A 14 3.994 28.520 6.730 1.00 2.12 H new ATOM 0 HE ARG A 14 4.173 29.580 4.143 1.00 50.23 H new ATOM 0 HH11 ARG A 14 5.041 30.572 7.417 1.00 64.23 H new ATOM 0 HH12 ARG A 14 6.417 31.543 6.883 1.00 64.23 H new ATOM 0 HH21 ARG A 14 5.942 30.829 3.463 1.00 40.22 H new ATOM 0 HH22 ARG A 14 6.925 31.687 4.654 1.00 40.22 H new ATOM 239 N ILE A 15 3.484 27.465 1.671 1.00 24.25 N ATOM 240 CA ILE A 15 4.153 28.266 0.653 1.00 33.33 C ATOM 241 C ILE A 15 3.337 28.310 -0.634 1.00 51.02 C ATOM 242 O ILE A 15 3.149 29.373 -1.226 1.00 32.35 O ATOM 243 CB ILE A 15 5.558 27.718 0.339 1.00 14.41 C ATOM 244 CG1 ILE A 15 6.418 27.704 1.604 1.00 31.03 C ATOM 245 CG2 ILE A 15 6.219 28.551 -0.749 1.00 4.45 C ATOM 246 CD1 ILE A 15 7.624 26.797 1.505 1.00 61.45 C ATOM 0 H ILE A 15 3.780 26.489 1.702 1.00 24.25 H new ATOM 0 HA ILE A 15 4.247 29.275 1.056 1.00 33.33 H new ATOM 0 HB ILE A 15 5.461 26.694 -0.022 1.00 14.41 H new ATOM 0 HG12 ILE A 15 6.753 28.719 1.817 1.00 31.03 H new ATOM 0 HG13 ILE A 15 5.804 27.388 2.447 1.00 31.03 H new ATOM 0 HG21 ILE A 15 7.211 28.152 -0.960 1.00 4.45 H new ATOM 0 HG22 ILE A 15 5.613 28.514 -1.654 1.00 4.45 H new ATOM 0 HG23 ILE A 15 6.307 29.584 -0.413 1.00 4.45 H new ATOM 0 HD11 ILE A 15 8.187 26.837 2.437 1.00 61.45 H new ATOM 0 HD12 ILE A 15 7.296 25.774 1.323 1.00 61.45 H new ATOM 0 HD13 ILE A 15 8.260 27.125 0.683 1.00 61.45 H new ATOM 258 N ALA A 16 2.853 27.148 -1.062 1.00 43.51 N ATOM 259 CA ALA A 16 2.054 27.055 -2.277 1.00 70.14 C ATOM 260 C ALA A 16 0.722 27.779 -2.116 1.00 11.25 C ATOM 261 O ALA A 16 0.094 28.173 -3.099 1.00 65.52 O ATOM 262 CB ALA A 16 1.823 25.597 -2.646 1.00 72.02 C ATOM 0 H ALA A 16 3.001 26.259 -0.585 1.00 43.51 H new ATOM 0 HA ALA A 16 2.606 27.540 -3.083 1.00 70.14 H new ATOM 0 HB1 ALA A 16 1.225 25.542 -3.556 1.00 72.02 H new ATOM 0 HB2 ALA A 16 2.783 25.107 -2.813 1.00 72.02 H new ATOM 0 HB3 ALA A 16 1.296 25.095 -1.834 1.00 72.02 H new ATOM 268 N TYR A 17 0.295 27.951 -0.869 1.00 43.54 N ATOM 269 CA TYR A 17 -0.964 28.626 -0.579 1.00 75.12 C ATOM 270 C TYR A 17 -0.738 30.110 -0.308 1.00 50.12 C ATOM 271 O TYR A 17 -1.636 30.931 -0.496 1.00 61.01 O ATOM 272 CB TYR A 17 -1.650 27.975 0.623 1.00 12.34 C ATOM 273 CG TYR A 17 -3.147 28.189 0.656 1.00 64.11 C ATOM 274 CD1 TYR A 17 -3.703 29.234 1.383 1.00 32.12 C ATOM 275 CD2 TYR A 17 -4.004 27.346 -0.040 1.00 31.53 C ATOM 276 CE1 TYR A 17 -5.070 29.433 1.416 1.00 21.35 C ATOM 277 CE2 TYR A 17 -5.372 27.538 -0.013 1.00 62.43 C ATOM 278 CZ TYR A 17 -5.900 28.582 0.716 1.00 1.32 C ATOM 279 OH TYR A 17 -7.262 28.776 0.746 1.00 1.12 O ATOM 0 H TYR A 17 0.803 27.632 -0.044 1.00 43.54 H new ATOM 0 HA TYR A 17 -1.608 28.530 -1.453 1.00 75.12 H new ATOM 0 HB2 TYR A 17 -1.445 26.905 0.612 1.00 12.34 H new ATOM 0 HB3 TYR A 17 -1.214 28.374 1.539 1.00 12.34 H new ATOM 0 HD1 TYR A 17 -3.056 29.902 1.932 1.00 32.12 H new ATOM 0 HD2 TYR A 17 -3.594 26.527 -0.612 1.00 31.53 H new ATOM 0 HE1 TYR A 17 -5.486 30.250 1.987 1.00 21.35 H new ATOM 0 HE2 TYR A 17 -6.024 26.874 -0.560 1.00 62.43 H new ATOM 0 HH TYR A 17 -7.702 28.091 0.200 1.00 1.12 H new ATOM 289 N SER A 18 0.469 30.447 0.134 1.00 23.32 N ATOM 290 CA SER A 18 0.815 31.831 0.435 1.00 52.14 C ATOM 291 C SER A 18 1.210 32.580 -0.835 1.00 0.05 C ATOM 292 O SER A 18 1.112 33.806 -0.902 1.00 53.02 O ATOM 293 CB SER A 18 1.959 31.885 1.449 1.00 34.12 C ATOM 294 OG SER A 18 2.558 33.169 1.475 1.00 72.23 O ATOM 0 H SER A 18 1.224 29.780 0.292 1.00 23.32 H new ATOM 0 HA SER A 18 -0.063 32.314 0.864 1.00 52.14 H new ATOM 0 HB2 SER A 18 1.582 31.636 2.441 1.00 34.12 H new ATOM 0 HB3 SER A 18 2.709 31.136 1.196 1.00 34.12 H new ATOM 0 HG SER A 18 3.285 33.178 2.132 1.00 72.23 H new ATOM 300 N LEU A 19 1.658 31.834 -1.839 1.00 14.34 N ATOM 301 CA LEU A 19 2.068 32.426 -3.107 1.00 44.02 C ATOM 302 C LEU A 19 0.877 32.583 -4.046 1.00 54.10 C ATOM 303 O LEU A 19 0.680 33.641 -4.645 1.00 52.23 O ATOM 304 CB LEU A 19 3.144 31.564 -3.770 1.00 61.20 C ATOM 305 CG LEU A 19 4.538 32.185 -3.865 1.00 50.32 C ATOM 306 CD1 LEU A 19 5.054 32.553 -2.483 1.00 21.13 C ATOM 307 CD2 LEU A 19 5.500 31.233 -4.560 1.00 23.21 C ATOM 0 H LEU A 19 1.746 30.819 -1.799 1.00 14.34 H new ATOM 0 HA LEU A 19 2.478 33.415 -2.902 1.00 44.02 H new ATOM 0 HB2 LEU A 19 3.222 30.628 -3.218 1.00 61.20 H new ATOM 0 HB3 LEU A 19 2.811 31.313 -4.777 1.00 61.20 H new ATOM 0 HG LEU A 19 4.469 33.097 -4.459 1.00 50.32 H new ATOM 0 HD11 LEU A 19 6.047 32.993 -2.571 1.00 21.13 H new ATOM 0 HD12 LEU A 19 4.377 33.272 -2.022 1.00 21.13 H new ATOM 0 HD13 LEU A 19 5.108 31.657 -1.864 1.00 21.13 H new ATOM 0 HD21 LEU A 19 6.487 31.692 -4.619 1.00 23.21 H new ATOM 0 HD22 LEU A 19 5.565 30.304 -3.994 1.00 23.21 H new ATOM 0 HD23 LEU A 19 5.138 31.021 -5.566 1.00 23.21 H new ATOM 319 N LEU A 20 0.083 31.525 -4.168 1.00 72.01 N ATOM 320 CA LEU A 20 -1.092 31.546 -5.032 1.00 72.44 C ATOM 321 C LEU A 20 -2.186 32.430 -4.443 1.00 52.22 C ATOM 322 O LEU A 20 -3.079 32.888 -5.155 1.00 33.31 O ATOM 323 CB LEU A 20 -1.624 30.126 -5.238 1.00 23.14 C ATOM 324 CG LEU A 20 -1.992 29.748 -6.673 1.00 24.12 C ATOM 325 CD1 LEU A 20 -1.186 28.542 -7.130 1.00 70.14 C ATOM 326 CD2 LEU A 20 -3.483 29.469 -6.785 1.00 73.11 C ATOM 0 H LEU A 20 0.231 30.642 -3.680 1.00 72.01 H new ATOM 0 HA LEU A 20 -0.796 31.960 -5.996 1.00 72.44 H new ATOM 0 HB2 LEU A 20 -0.872 29.423 -4.880 1.00 23.14 H new ATOM 0 HB3 LEU A 20 -2.507 29.996 -4.612 1.00 23.14 H new ATOM 0 HG LEU A 20 -1.750 30.588 -7.324 1.00 24.12 H new ATOM 0 HD11 LEU A 20 -1.461 28.287 -8.153 1.00 70.14 H new ATOM 0 HD12 LEU A 20 -0.123 28.778 -7.088 1.00 70.14 H new ATOM 0 HD13 LEU A 20 -1.396 27.695 -6.476 1.00 70.14 H new ATOM 0 HD21 LEU A 20 -3.727 29.202 -7.813 1.00 73.11 H new ATOM 0 HD22 LEU A 20 -3.750 28.645 -6.123 1.00 73.11 H new ATOM 0 HD23 LEU A 20 -4.042 30.360 -6.499 1.00 73.11 H new ATOM 338 N GLY A 21 -2.108 32.669 -3.137 1.00 72.34 N ATOM 339 CA GLY A 21 -3.096 33.500 -2.475 1.00 35.42 C ATOM 340 C GLY A 21 -2.879 34.977 -2.733 1.00 44.30 C ATOM 341 O GLY A 21 -3.832 35.757 -2.765 1.00 22.12 O ATOM 0 H GLY A 21 -1.378 32.302 -2.526 1.00 72.34 H new ATOM 0 HA2 GLY A 21 -4.092 33.217 -2.817 1.00 35.42 H new ATOM 0 HA3 GLY A 21 -3.063 33.313 -1.402 1.00 35.42 H new ATOM 345 N LEU A 22 -1.621 35.365 -2.916 1.00 54.05 N ATOM 346 CA LEU A 22 -1.281 36.760 -3.172 1.00 5.33 C ATOM 347 C LEU A 22 -1.044 37.000 -4.659 1.00 63.34 C ATOM 348 O LEU A 22 -1.257 38.102 -5.164 1.00 11.32 O ATOM 349 CB LEU A 22 -0.036 37.156 -2.375 1.00 63.43 C ATOM 350 CG LEU A 22 -0.061 38.545 -1.736 1.00 62.53 C ATOM 351 CD1 LEU A 22 0.118 38.442 -0.230 1.00 11.15 C ATOM 352 CD2 LEU A 22 1.017 39.431 -2.344 1.00 73.30 C ATOM 0 H LEU A 22 -0.821 34.733 -2.892 1.00 54.05 H new ATOM 0 HA LEU A 22 -2.121 37.377 -2.854 1.00 5.33 H new ATOM 0 HB2 LEU A 22 0.116 36.418 -1.587 1.00 63.43 H new ATOM 0 HB3 LEU A 22 0.828 37.098 -3.037 1.00 63.43 H new ATOM 0 HG LEU A 22 -1.032 38.999 -1.936 1.00 62.53 H new ATOM 0 HD11 LEU A 22 0.098 39.440 0.208 1.00 11.15 H new ATOM 0 HD12 LEU A 22 -0.689 37.844 0.192 1.00 11.15 H new ATOM 0 HD13 LEU A 22 1.074 37.968 -0.009 1.00 11.15 H new ATOM 0 HD21 LEU A 22 0.985 40.416 -1.877 1.00 73.30 H new ATOM 0 HD22 LEU A 22 1.995 38.981 -2.175 1.00 73.30 H new ATOM 0 HD23 LEU A 22 0.844 39.531 -3.415 1.00 73.30 H new ATOM 364 N LYS A 23 -0.603 35.959 -5.358 1.00 31.11 N ATOM 365 CA LYS A 23 -0.340 36.053 -6.789 1.00 53.30 C ATOM 366 C LYS A 23 -1.639 35.986 -7.586 1.00 61.43 C ATOM 367 O LYS A 23 -1.674 36.340 -8.765 1.00 22.40 O ATOM 368 CB LYS A 23 0.601 34.930 -7.231 1.00 0.42 C ATOM 369 CG LYS A 23 1.069 35.060 -8.670 1.00 30.10 C ATOM 370 CD LYS A 23 2.576 35.238 -8.753 1.00 13.35 C ATOM 371 CE LYS A 23 3.019 36.542 -8.107 1.00 53.41 C ATOM 372 NZ LYS A 23 4.411 36.906 -8.490 1.00 62.30 N ATOM 0 H LYS A 23 -0.420 35.040 -4.956 1.00 31.11 H new ATOM 0 HA LYS A 23 0.136 37.014 -6.983 1.00 53.30 H new ATOM 0 HB2 LYS A 23 1.471 34.917 -6.575 1.00 0.42 H new ATOM 0 HB3 LYS A 23 0.094 33.973 -7.108 1.00 0.42 H new ATOM 0 HG2 LYS A 23 0.775 34.173 -9.231 1.00 30.10 H new ATOM 0 HG3 LYS A 23 0.575 35.911 -9.139 1.00 30.10 H new ATOM 0 HD2 LYS A 23 3.070 34.400 -8.261 1.00 13.35 H new ATOM 0 HD3 LYS A 23 2.888 35.223 -9.797 1.00 13.35 H new ATOM 0 HE2 LYS A 23 2.340 37.342 -8.402 1.00 53.41 H new ATOM 0 HE3 LYS A 23 2.953 36.451 -7.023 1.00 53.41 H new ATOM 0 HZ1 LYS A 23 4.675 37.800 -8.029 1.00 62.30 H new ATOM 0 HZ2 LYS A 23 5.062 36.154 -8.186 1.00 62.30 H new ATOM 0 HZ3 LYS A 23 4.469 37.018 -9.522 1.00 62.30 H new ATOM 386 N ASP A 24 -2.704 35.530 -6.936 1.00 1.31 N ATOM 387 CA ASP A 24 -4.006 35.419 -7.584 1.00 24.12 C ATOM 388 C ASP A 24 -4.958 36.498 -7.079 1.00 51.30 C ATOM 389 O ASP A 24 -5.889 36.895 -7.780 1.00 23.40 O ATOM 390 CB ASP A 24 -4.606 34.034 -7.335 1.00 11.41 C ATOM 391 CG ASP A 24 -5.646 33.659 -8.373 1.00 4.12 C ATOM 392 OD1 ASP A 24 -5.771 34.389 -9.379 1.00 23.03 O ATOM 393 OD2 ASP A 24 -6.333 32.635 -8.180 1.00 14.14 O ATOM 0 H ASP A 24 -2.692 35.231 -5.961 1.00 1.31 H new ATOM 0 HA ASP A 24 -3.865 35.558 -8.656 1.00 24.12 H new ATOM 0 HB2 ASP A 24 -3.809 33.290 -7.338 1.00 11.41 H new ATOM 0 HB3 ASP A 24 -5.060 34.011 -6.345 1.00 11.41 H new ATOM 398 N GLN A 25 -4.719 36.968 -5.859 1.00 3.10 N ATOM 399 CA GLN A 25 -5.557 38.000 -5.260 1.00 42.33 C ATOM 400 C GLN A 25 -5.029 39.392 -5.594 1.00 60.44 C ATOM 401 O GLN A 25 -5.700 40.396 -5.355 1.00 72.52 O ATOM 402 CB GLN A 25 -5.622 37.817 -3.743 1.00 52.31 C ATOM 403 CG GLN A 25 -6.688 38.669 -3.073 1.00 75.20 C ATOM 404 CD GLN A 25 -8.060 38.481 -3.692 1.00 65.00 C ATOM 405 OE1 GLN A 25 -8.434 37.372 -4.076 1.00 5.32 O ATOM 406 NE2 GLN A 25 -8.818 39.566 -3.792 1.00 42.55 N ATOM 0 H GLN A 25 -3.952 36.651 -5.266 1.00 3.10 H new ATOM 0 HA GLN A 25 -6.561 37.903 -5.674 1.00 42.33 H new ATOM 0 HB2 GLN A 25 -5.814 36.768 -3.520 1.00 52.31 H new ATOM 0 HB3 GLN A 25 -4.650 38.062 -3.314 1.00 52.31 H new ATOM 0 HG2 GLN A 25 -6.734 38.419 -2.013 1.00 75.20 H new ATOM 0 HG3 GLN A 25 -6.404 39.719 -3.141 1.00 75.20 H new ATOM 0 HE21 GLN A 25 -8.468 40.465 -3.461 1.00 42.55 H new ATOM 0 HE22 GLN A 25 -9.751 39.501 -4.200 1.00 42.55 H new ATOM 415 N VAL A 26 -3.822 39.444 -6.148 1.00 62.04 N ATOM 416 CA VAL A 26 -3.204 40.712 -6.516 1.00 43.31 C ATOM 417 C VAL A 26 -4.128 41.537 -7.405 1.00 61.53 C ATOM 418 O VAL A 26 -4.052 42.764 -7.379 1.00 72.11 O ATOM 419 CB VAL A 26 -1.866 40.494 -7.248 1.00 31.53 C ATOM 420 CG1 VAL A 26 -2.063 39.604 -8.466 1.00 3.11 C ATOM 421 CG2 VAL A 26 -1.252 41.828 -7.645 1.00 32.52 C ATOM 0 H VAL A 26 -3.253 38.623 -6.352 1.00 62.04 H new ATOM 0 HA VAL A 26 -3.018 41.253 -5.588 1.00 43.31 H new ATOM 0 HB VAL A 26 -1.177 39.992 -6.568 1.00 31.53 H new ATOM 0 HG11 VAL A 26 -1.107 39.461 -8.971 1.00 3.11 H new ATOM 0 HG12 VAL A 26 -2.455 38.637 -8.151 1.00 3.11 H new ATOM 0 HG13 VAL A 26 -2.768 40.075 -9.151 1.00 3.11 H new ATOM 0 HG21 VAL A 26 -0.308 41.655 -8.161 1.00 32.52 H new ATOM 0 HG22 VAL A 26 -1.935 42.360 -8.307 1.00 32.52 H new ATOM 0 HG23 VAL A 26 -1.073 42.426 -6.752 1.00 32.52 H new HETATM 431 N NH2 A 27 -4.971 40.853 -8.165 1.00 34.33 N TER 434 NH2 A 27