USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 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+ -167:sc= 0 (180deg=-0.0596) 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=-0.78) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.318 15.701 -9.843 1.00 14.13 C HETATM 2 O ACE A 1 0.457 16.156 -9.089 1.00 73.21 O HETATM 3 CH3 ACE A 1 1.256 15.890 -11.319 1.00 60.25 C HETATM 0 H1 ACE A 1 2.144 16.426 -11.655 1.00 60.25 H new HETATM 0 H2 ACE A 1 1.212 14.917 -11.809 1.00 60.25 H new HETATM 0 H3 ACE A 1 0.367 16.466 -11.575 1.00 60.25 H new ATOM 7 N LYS A 2 2.366 15.010 -9.408 1.00 72.31 N ATOM 8 CA LYS A 2 2.571 14.740 -7.990 1.00 15.21 C ATOM 9 C LYS A 2 1.346 14.065 -7.382 1.00 74.50 C ATOM 10 O LYS A 2 1.002 14.307 -6.225 1.00 33.40 O ATOM 11 CB LYS A 2 2.873 16.040 -7.241 1.00 42.22 C ATOM 12 CG LYS A 2 4.020 15.920 -6.253 1.00 30.14 C ATOM 13 CD LYS A 2 5.368 16.015 -6.948 1.00 32.13 C ATOM 14 CE LYS A 2 6.189 17.178 -6.414 1.00 43.51 C ATOM 15 NZ LYS A 2 7.190 16.734 -5.405 1.00 45.13 N ATOM 0 H LYS A 2 3.088 14.626 -10.018 1.00 72.31 H new ATOM 0 HA LYS A 2 3.422 14.065 -7.894 1.00 15.21 H new ATOM 0 HB2 LYS A 2 3.108 16.820 -7.965 1.00 42.22 H new ATOM 0 HB3 LYS A 2 1.977 16.359 -6.708 1.00 42.22 H new ATOM 0 HG2 LYS A 2 3.940 16.708 -5.504 1.00 30.14 H new ATOM 0 HG3 LYS A 2 3.948 14.969 -5.725 1.00 30.14 H new ATOM 0 HD2 LYS A 2 5.918 15.085 -6.806 1.00 32.13 H new ATOM 0 HD3 LYS A 2 5.218 16.136 -8.021 1.00 32.13 H new ATOM 0 HE2 LYS A 2 6.701 17.671 -7.241 1.00 43.51 H new ATOM 0 HE3 LYS A 2 5.524 17.916 -5.965 1.00 43.51 H new ATOM 0 HZ1 LYS A 2 7.573 17.563 -4.908 1.00 45.13 H new ATOM 0 HZ2 LYS A 2 6.734 16.099 -4.719 1.00 45.13 H new ATOM 0 HZ3 LYS A 2 7.964 16.229 -5.882 1.00 45.13 H new ATOM 29 N ARG A 3 0.692 13.216 -8.169 1.00 21.22 N ATOM 30 CA ARG A 3 -0.494 12.505 -7.707 1.00 52.13 C ATOM 31 C ARG A 3 -0.136 11.099 -7.236 1.00 74.40 C ATOM 32 O ARG A 3 -1.005 10.233 -7.118 1.00 44.40 O ATOM 33 CB ARG A 3 -1.537 12.430 -8.824 1.00 42.44 C ATOM 34 CG ARG A 3 -2.916 12.910 -8.403 1.00 51.43 C ATOM 35 CD ARG A 3 -3.528 11.995 -7.354 1.00 51.42 C ATOM 36 NE ARG A 3 -4.855 12.446 -6.942 1.00 3.03 N ATOM 37 CZ ARG A 3 -5.064 13.513 -6.179 1.00 11.12 C ATOM 38 NH1 ARG A 3 -4.039 14.236 -5.748 1.00 72.40 N ATOM 39 NH2 ARG A 3 -6.301 13.860 -5.846 1.00 22.22 N ATOM 0 H ARG A 3 0.964 13.004 -9.129 1.00 21.22 H new ATOM 0 HA ARG A 3 -0.912 13.056 -6.865 1.00 52.13 H new ATOM 0 HB2 ARG A 3 -1.196 13.028 -9.669 1.00 42.44 H new ATOM 0 HB3 ARG A 3 -1.611 11.400 -9.172 1.00 42.44 H new ATOM 0 HG2 ARG A 3 -2.845 13.923 -8.007 1.00 51.43 H new ATOM 0 HG3 ARG A 3 -3.569 12.954 -9.275 1.00 51.43 H new ATOM 0 HD2 ARG A 3 -3.596 10.982 -7.752 1.00 51.42 H new ATOM 0 HD3 ARG A 3 -2.873 11.952 -6.484 1.00 51.42 H new ATOM 0 HE ARG A 3 -5.665 11.913 -7.257 1.00 3.03 H new ATOM 0 HH11 ARG A 3 -3.087 13.973 -6.002 1.00 72.40 H new ATOM 0 HH12 ARG A 3 -4.203 15.055 -5.162 1.00 72.40 H new ATOM 0 HH21 ARG A 3 -7.092 13.307 -6.176 1.00 22.22 H new ATOM 0 HH22 ARG A 3 -6.461 14.679 -5.260 1.00 22.22 H new ATOM 53 N ILE A 4 1.146 10.878 -6.969 1.00 44.20 N ATOM 54 CA ILE A 4 1.618 9.578 -6.510 1.00 62.44 C ATOM 55 C ILE A 4 2.593 9.725 -5.347 1.00 44.35 C ATOM 56 O ILE A 4 3.808 9.751 -5.542 1.00 10.44 O ATOM 57 CB ILE A 4 2.305 8.796 -7.646 1.00 21.45 C ATOM 58 CG1 ILE A 4 1.431 8.804 -8.902 1.00 4.24 C ATOM 59 CG2 ILE A 4 2.595 7.368 -7.205 1.00 42.44 C ATOM 60 CD1 ILE A 4 0.110 8.091 -8.723 1.00 74.31 C ATOM 0 H ILE A 4 1.877 11.583 -7.063 1.00 44.20 H new ATOM 0 HA ILE A 4 0.741 9.024 -6.176 1.00 62.44 H new ATOM 0 HB ILE A 4 3.251 9.283 -7.882 1.00 21.45 H new ATOM 0 HG12 ILE A 4 1.241 9.836 -9.196 1.00 4.24 H new ATOM 0 HG13 ILE A 4 1.979 8.336 -9.719 1.00 4.24 H new ATOM 0 HG21 ILE A 4 3.080 6.828 -8.018 1.00 42.44 H new ATOM 0 HG22 ILE A 4 3.252 7.382 -6.335 1.00 42.44 H new ATOM 0 HG23 ILE A 4 1.661 6.870 -6.946 1.00 42.44 H new ATOM 0 HD11 ILE A 4 -0.457 8.136 -9.653 1.00 74.31 H new ATOM 0 HD12 ILE A 4 0.292 7.049 -8.459 1.00 74.31 H new ATOM 0 HD13 ILE A 4 -0.459 8.573 -7.928 1.00 74.31 H new ATOM 72 N GLY A 5 2.052 9.820 -4.137 1.00 3.14 N ATOM 73 CA GLY A 5 2.889 9.962 -2.959 1.00 52.23 C ATOM 74 C GLY A 5 3.259 11.406 -2.682 1.00 32.33 C ATOM 75 O GLY A 5 3.947 12.043 -3.480 1.00 35.51 O ATOM 0 H GLY A 5 1.049 9.801 -3.951 1.00 3.14 H new ATOM 0 HA2 GLY A 5 2.367 9.552 -2.095 1.00 52.23 H new ATOM 0 HA3 GLY A 5 3.798 9.376 -3.090 1.00 52.23 H new ATOM 79 N VAL A 6 2.800 11.925 -1.547 1.00 64.11 N ATOM 80 CA VAL A 6 3.087 13.303 -1.166 1.00 73.14 C ATOM 81 C VAL A 6 3.691 13.373 0.232 1.00 74.43 C ATOM 82 O VAL A 6 3.043 13.824 1.177 1.00 63.13 O ATOM 83 CB VAL A 6 1.816 14.172 -1.209 1.00 1.42 C ATOM 84 CG1 VAL A 6 2.161 15.635 -0.973 1.00 25.22 C ATOM 85 CG2 VAL A 6 1.093 13.994 -2.535 1.00 40.12 C ATOM 0 H VAL A 6 2.228 11.412 -0.876 1.00 64.11 H new ATOM 0 HA VAL A 6 3.807 13.688 -1.888 1.00 73.14 H new ATOM 0 HB VAL A 6 1.148 13.847 -0.411 1.00 1.42 H new ATOM 0 HG11 VAL A 6 1.251 16.234 -1.007 1.00 25.22 H new ATOM 0 HG12 VAL A 6 2.631 15.745 0.004 1.00 25.22 H new ATOM 0 HG13 VAL A 6 2.849 15.976 -1.747 1.00 25.22 H new ATOM 0 HG21 VAL A 6 0.198 14.615 -2.547 1.00 40.12 H new ATOM 0 HG22 VAL A 6 1.752 14.290 -3.351 1.00 40.12 H new ATOM 0 HG23 VAL A 6 0.811 12.948 -2.658 1.00 40.12 H new ATOM 95 N ARG A 7 4.935 12.923 0.356 1.00 41.22 N ATOM 96 CA ARG A 7 5.627 12.934 1.639 1.00 32.22 C ATOM 97 C ARG A 7 6.542 14.150 1.754 1.00 74.34 C ATOM 98 O ARG A 7 7.652 14.057 2.279 1.00 41.53 O ATOM 99 CB ARG A 7 6.442 11.651 1.814 1.00 34.11 C ATOM 100 CG ARG A 7 7.505 11.455 0.746 1.00 22.51 C ATOM 101 CD ARG A 7 8.621 10.542 1.232 1.00 53.31 C ATOM 102 NE ARG A 7 9.910 11.227 1.269 1.00 63.41 N ATOM 103 CZ ARG A 7 11.066 10.606 1.481 1.00 54.31 C ATOM 104 NH1 ARG A 7 11.092 9.295 1.673 1.00 21.35 N ATOM 105 NH2 ARG A 7 12.198 11.298 1.500 1.00 12.01 N ATOM 0 H ARG A 7 5.484 12.546 -0.416 1.00 41.22 H new ATOM 0 HA ARG A 7 4.876 12.990 2.427 1.00 32.22 H new ATOM 0 HB2 ARG A 7 6.921 11.665 2.793 1.00 34.11 H new ATOM 0 HB3 ARG A 7 5.766 10.796 1.803 1.00 34.11 H new ATOM 0 HG2 ARG A 7 7.050 11.030 -0.149 1.00 22.51 H new ATOM 0 HG3 ARG A 7 7.921 12.422 0.464 1.00 22.51 H new ATOM 0 HD2 ARG A 7 8.379 10.171 2.228 1.00 53.31 H new ATOM 0 HD3 ARG A 7 8.690 9.674 0.577 1.00 53.31 H new ATOM 0 HE ARG A 7 9.924 12.237 1.124 1.00 63.41 H new ATOM 0 HH11 ARG A 7 10.224 8.760 1.658 1.00 21.35 H new ATOM 0 HH12 ARG A 7 11.980 8.821 1.835 1.00 21.35 H new ATOM 0 HH21 ARG A 7 12.181 12.307 1.352 1.00 12.01 H new ATOM 0 HH22 ARG A 7 13.085 10.821 1.663 1.00 12.01 H new ATOM 119 N LEU A 8 6.068 15.288 1.259 1.00 45.04 N ATOM 120 CA LEU A 8 6.844 16.523 1.305 1.00 54.14 C ATOM 121 C LEU A 8 6.928 17.060 2.730 1.00 41.22 C ATOM 122 O LEU A 8 6.062 16.806 3.568 1.00 65.15 O ATOM 123 CB LEU A 8 6.218 17.575 0.387 1.00 4.21 C ATOM 124 CG LEU A 8 5.629 17.057 -0.925 1.00 71.40 C ATOM 125 CD1 LEU A 8 5.126 18.211 -1.777 1.00 52.14 C ATOM 126 CD2 LEU A 8 6.662 16.239 -1.687 1.00 75.12 C ATOM 0 H LEU A 8 5.151 15.382 0.822 1.00 45.04 H new ATOM 0 HA LEU A 8 7.854 16.303 0.960 1.00 54.14 H new ATOM 0 HB2 LEU A 8 5.429 18.086 0.939 1.00 4.21 H new ATOM 0 HB3 LEU A 8 6.977 18.321 0.152 1.00 4.21 H new ATOM 0 HG LEU A 8 4.783 16.410 -0.691 1.00 71.40 H new ATOM 0 HD11 LEU A 8 4.710 17.823 -2.707 1.00 52.14 H new ATOM 0 HD12 LEU A 8 4.353 18.755 -1.233 1.00 52.14 H new ATOM 0 HD13 LEU A 8 5.953 18.884 -2.003 1.00 52.14 H new ATOM 0 HD21 LEU A 8 6.225 15.878 -2.618 1.00 75.12 H new ATOM 0 HD22 LEU A 8 7.528 16.863 -1.910 1.00 75.12 H new ATOM 0 HD23 LEU A 8 6.974 15.389 -1.079 1.00 75.12 H new ATOM 138 N PRO A 9 7.994 17.823 3.013 1.00 43.24 N ATOM 139 CA PRO A 9 8.216 18.415 4.335 1.00 31.24 C ATOM 140 C PRO A 9 7.217 19.523 4.650 1.00 53.04 C ATOM 141 O PRO A 9 6.352 19.842 3.834 1.00 5.34 O ATOM 142 CB PRO A 9 9.633 18.985 4.236 1.00 20.22 C ATOM 143 CG PRO A 9 9.839 19.238 2.783 1.00 72.44 C ATOM 144 CD PRO A 9 9.065 18.168 2.063 1.00 65.43 C ATOM 0 HA PRO A 9 8.091 17.684 5.134 1.00 31.24 H new ATOM 0 HB2 PRO A 9 9.732 19.903 4.816 1.00 20.22 H new ATOM 0 HB3 PRO A 9 10.370 18.282 4.624 1.00 20.22 H new ATOM 0 HG2 PRO A 9 9.484 20.230 2.505 1.00 72.44 H new ATOM 0 HG3 PRO A 9 10.897 19.195 2.525 1.00 72.44 H new ATOM 0 HD2 PRO A 9 8.662 18.531 1.118 1.00 65.43 H new ATOM 0 HD3 PRO A 9 9.691 17.306 1.833 1.00 65.43 H new ATOM 152 N GLY A 10 7.342 20.107 5.838 1.00 54.14 N ATOM 153 CA GLY A 10 6.443 21.174 6.238 1.00 72.22 C ATOM 154 C GLY A 10 6.942 22.542 5.816 1.00 22.52 C ATOM 155 O GLY A 10 6.191 23.517 5.834 1.00 41.34 O ATOM 0 H GLY A 10 8.049 19.860 6.530 1.00 54.14 H new ATOM 0 HA2 GLY A 10 5.460 20.999 5.802 1.00 72.22 H new ATOM 0 HA3 GLY A 10 6.319 21.154 7.321 1.00 72.22 H new ATOM 159 N HIS A 11 8.214 22.615 5.438 1.00 63.54 N ATOM 160 CA HIS A 11 8.814 23.874 5.011 1.00 72.24 C ATOM 161 C HIS A 11 8.312 24.272 3.626 1.00 43.41 C ATOM 162 O HIS A 11 8.354 25.445 3.255 1.00 12.11 O ATOM 163 CB HIS A 11 10.338 23.760 5.000 1.00 24.43 C ATOM 164 CG HIS A 11 10.984 24.246 6.261 1.00 1.30 C ATOM 165 ND1 HIS A 11 10.973 23.528 7.438 1.00 43.00 N ATOM 166 CD2 HIS A 11 11.664 25.387 6.524 1.00 24.41 C ATOM 167 CE1 HIS A 11 11.617 24.206 8.371 1.00 4.10 C ATOM 168 NE2 HIS A 11 12.047 25.337 7.842 1.00 41.50 N ATOM 0 H HIS A 11 8.849 21.817 5.419 1.00 63.54 H new ATOM 0 HA HIS A 11 8.521 24.647 5.721 1.00 72.24 H new ATOM 0 HB2 HIS A 11 10.615 22.718 4.838 1.00 24.43 H new ATOM 0 HB3 HIS A 11 10.731 24.329 4.158 1.00 24.43 H new ATOM 0 HD2 HIS A 11 11.867 26.187 5.827 1.00 24.41 H new ATOM 0 HE1 HIS A 11 11.766 23.889 9.393 1.00 4.10 H new ATOM 0 HE2 HIS A 11 12.578 26.057 8.333 1.00 41.50 H new ATOM 176 N GLN A 12 7.840 23.289 2.867 1.00 21.41 N ATOM 177 CA GLN A 12 7.332 23.538 1.523 1.00 25.40 C ATOM 178 C GLN A 12 5.866 23.956 1.564 1.00 63.43 C ATOM 179 O GLN A 12 5.387 24.664 0.679 1.00 53.44 O ATOM 180 CB GLN A 12 7.495 22.289 0.654 1.00 3.31 C ATOM 181 CG GLN A 12 8.705 22.342 -0.265 1.00 71.52 C ATOM 182 CD GLN A 12 8.621 21.337 -1.397 1.00 61.04 C ATOM 183 OE1 GLN A 12 8.423 20.143 -1.170 1.00 43.01 O ATOM 184 NE2 GLN A 12 8.771 21.816 -2.627 1.00 5.23 N ATOM 0 H GLN A 12 7.799 22.313 3.159 1.00 21.41 H new ATOM 0 HA GLN A 12 7.911 24.353 1.088 1.00 25.40 H new ATOM 0 HB2 GLN A 12 7.578 21.415 1.300 1.00 3.31 H new ATOM 0 HB3 GLN A 12 6.597 22.156 0.051 1.00 3.31 H new ATOM 0 HG2 GLN A 12 8.797 23.345 -0.681 1.00 71.52 H new ATOM 0 HG3 GLN A 12 9.607 22.154 0.317 1.00 71.52 H new ATOM 0 HE21 GLN A 12 8.933 22.813 -2.770 1.00 5.23 H new ATOM 0 HE22 GLN A 12 8.724 21.187 -3.429 1.00 5.23 H new ATOM 193 N LYS A 13 5.158 23.512 2.597 1.00 61.44 N ATOM 194 CA LYS A 13 3.746 23.840 2.754 1.00 22.44 C ATOM 195 C LYS A 13 3.538 25.350 2.775 1.00 54.41 C ATOM 196 O LYS A 13 2.592 25.864 2.177 1.00 41.04 O ATOM 197 CB LYS A 13 3.199 23.221 4.043 1.00 74.14 C ATOM 198 CG LYS A 13 2.955 21.725 3.943 1.00 0.02 C ATOM 199 CD LYS A 13 1.607 21.339 4.530 1.00 45.31 C ATOM 200 CE LYS A 13 1.118 20.010 3.975 1.00 0.25 C ATOM 201 NZ LYS A 13 0.151 20.197 2.859 1.00 54.50 N ATOM 0 H LYS A 13 5.539 22.924 3.338 1.00 61.44 H new ATOM 0 HA LYS A 13 3.205 23.428 1.902 1.00 22.44 H new ATOM 0 HB2 LYS A 13 3.901 23.413 4.855 1.00 74.14 H new ATOM 0 HB3 LYS A 13 2.264 23.716 4.306 1.00 74.14 H new ATOM 0 HG2 LYS A 13 2.999 21.417 2.898 1.00 0.02 H new ATOM 0 HG3 LYS A 13 3.747 21.190 4.467 1.00 0.02 H new ATOM 0 HD2 LYS A 13 1.686 21.274 5.615 1.00 45.31 H new ATOM 0 HD3 LYS A 13 0.877 22.117 4.310 1.00 45.31 H new ATOM 0 HE2 LYS A 13 1.970 19.428 3.624 1.00 0.25 H new ATOM 0 HE3 LYS A 13 0.646 19.435 4.772 1.00 0.25 H new ATOM 0 HZ1 LYS A 13 -0.158 19.268 2.508 1.00 54.50 H new ATOM 0 HZ2 LYS A 13 -0.674 20.731 3.200 1.00 54.50 H new ATOM 0 HZ3 LYS A 13 0.609 20.723 2.088 1.00 54.50 H new ATOM 215 N ARG A 14 4.427 26.057 3.466 1.00 74.34 N ATOM 216 CA ARG A 14 4.339 27.509 3.563 1.00 24.31 C ATOM 217 C ARG A 14 4.409 28.152 2.181 1.00 24.31 C ATOM 218 O ARG A 14 3.977 29.289 1.992 1.00 3.25 O ATOM 219 CB ARG A 14 5.465 28.050 4.447 1.00 54.31 C ATOM 220 CG ARG A 14 5.104 29.336 5.173 1.00 53.14 C ATOM 221 CD ARG A 14 6.142 30.421 4.934 1.00 65.20 C ATOM 222 NE ARG A 14 6.293 30.732 3.515 1.00 30.20 N ATOM 223 CZ ARG A 14 6.977 31.776 3.060 1.00 71.30 C ATOM 224 NH1 ARG A 14 7.571 32.604 3.908 1.00 55.20 N ATOM 225 NH2 ARG A 14 7.069 31.992 1.754 1.00 14.20 N ATOM 0 H ARG A 14 5.216 25.648 3.967 1.00 74.34 H new ATOM 0 HA ARG A 14 3.379 27.761 4.013 1.00 24.31 H new ATOM 0 HB2 ARG A 14 5.735 27.291 5.182 1.00 54.31 H new ATOM 0 HB3 ARG A 14 6.347 28.226 3.831 1.00 54.31 H new ATOM 0 HG2 ARG A 14 4.128 29.684 4.835 1.00 53.14 H new ATOM 0 HG3 ARG A 14 5.020 29.140 6.242 1.00 53.14 H new ATOM 0 HD2 ARG A 14 5.854 31.323 5.474 1.00 65.20 H new ATOM 0 HD3 ARG A 14 7.102 30.100 5.339 1.00 65.20 H new ATOM 0 HE ARG A 14 5.849 30.114 2.836 1.00 30.20 H new ATOM 0 HH11 ARG A 14 7.503 32.440 4.912 1.00 55.20 H new ATOM 0 HH12 ARG A 14 8.096 33.405 3.556 1.00 55.20 H new ATOM 0 HH21 ARG A 14 6.614 31.356 1.099 1.00 14.20 H new ATOM 0 HH22 ARG A 14 7.594 32.794 1.405 1.00 14.20 H new ATOM 239 N ILE A 15 4.956 27.416 1.219 1.00 4.22 N ATOM 240 CA ILE A 15 5.082 27.915 -0.145 1.00 22.52 C ATOM 241 C ILE A 15 3.811 27.652 -0.945 1.00 63.25 C ATOM 242 O ILE A 15 3.310 28.535 -1.641 1.00 32.25 O ATOM 243 CB ILE A 15 6.276 27.269 -0.872 1.00 64.11 C ATOM 244 CG1 ILE A 15 7.576 27.554 -0.117 1.00 2.10 C ATOM 245 CG2 ILE A 15 6.365 27.781 -2.302 1.00 61.42 C ATOM 246 CD1 ILE A 15 7.883 29.029 0.022 1.00 22.31 C ATOM 0 H ILE A 15 5.319 26.473 1.359 1.00 4.22 H new ATOM 0 HA ILE A 15 5.248 28.990 -0.075 1.00 22.52 H new ATOM 0 HB ILE A 15 6.124 26.190 -0.901 1.00 64.11 H new ATOM 0 HG12 ILE A 15 7.515 27.109 0.876 1.00 2.10 H new ATOM 0 HG13 ILE A 15 8.402 27.066 -0.635 1.00 2.10 H new ATOM 0 HG21 ILE A 15 7.214 27.315 -2.803 1.00 61.42 H new ATOM 0 HG22 ILE A 15 5.448 27.532 -2.835 1.00 61.42 H new ATOM 0 HG23 ILE A 15 6.498 28.863 -2.294 1.00 61.42 H new ATOM 0 HD11 ILE A 15 8.818 29.156 0.567 1.00 22.31 H new ATOM 0 HD12 ILE A 15 7.976 29.476 -0.968 1.00 22.31 H new ATOM 0 HD13 ILE A 15 7.076 29.519 0.567 1.00 22.31 H new ATOM 258 N ALA A 16 3.294 26.432 -0.841 1.00 65.23 N ATOM 259 CA ALA A 16 2.080 26.054 -1.552 1.00 74.44 C ATOM 260 C ALA A 16 0.874 26.828 -1.030 1.00 62.13 C ATOM 261 O ALA A 16 -0.130 26.976 -1.727 1.00 32.40 O ATOM 262 CB ALA A 16 1.841 24.556 -1.430 1.00 32.14 C ATOM 0 H ALA A 16 3.698 25.689 -0.271 1.00 65.23 H new ATOM 0 HA ALA A 16 2.212 26.305 -2.604 1.00 74.44 H new ATOM 0 HB1 ALA A 16 0.931 24.288 -1.966 1.00 32.14 H new ATOM 0 HB2 ALA A 16 2.686 24.017 -1.858 1.00 32.14 H new ATOM 0 HB3 ALA A 16 1.735 24.289 -0.379 1.00 32.14 H new ATOM 268 N TYR A 17 0.980 27.320 0.199 1.00 22.41 N ATOM 269 CA TYR A 17 -0.103 28.076 0.816 1.00 41.33 C ATOM 270 C TYR A 17 0.088 29.575 0.601 1.00 23.40 C ATOM 271 O TYR A 17 -0.874 30.343 0.614 1.00 64.32 O ATOM 272 CB TYR A 17 -0.180 27.770 2.312 1.00 23.13 C ATOM 273 CG TYR A 17 -1.120 26.635 2.651 1.00 64.24 C ATOM 274 CD1 TYR A 17 -0.930 25.367 2.115 1.00 24.21 C ATOM 275 CD2 TYR A 17 -2.198 26.830 3.505 1.00 42.45 C ATOM 276 CE1 TYR A 17 -1.786 24.327 2.421 1.00 60.33 C ATOM 277 CE2 TYR A 17 -3.058 25.796 3.817 1.00 74.12 C ATOM 278 CZ TYR A 17 -2.849 24.546 3.272 1.00 5.13 C ATOM 279 OH TYR A 17 -3.704 23.513 3.580 1.00 54.42 O ATOM 0 H TYR A 17 1.805 27.209 0.788 1.00 22.41 H new ATOM 0 HA TYR A 17 -1.037 27.775 0.342 1.00 41.33 H new ATOM 0 HB2 TYR A 17 0.818 27.525 2.676 1.00 23.13 H new ATOM 0 HB3 TYR A 17 -0.501 28.667 2.842 1.00 23.13 H new ATOM 0 HD1 TYR A 17 -0.099 25.192 1.448 1.00 24.21 H new ATOM 0 HD2 TYR A 17 -2.366 27.807 3.932 1.00 42.45 H new ATOM 0 HE1 TYR A 17 -1.624 23.347 1.996 1.00 60.33 H new ATOM 0 HE2 TYR A 17 -3.890 25.965 4.484 1.00 74.12 H new ATOM 0 HH TYR A 17 -4.398 23.834 4.193 1.00 54.42 H new ATOM 289 N SER A 18 1.338 29.983 0.403 1.00 33.32 N ATOM 290 CA SER A 18 1.658 31.389 0.189 1.00 54.24 C ATOM 291 C SER A 18 1.441 31.779 -1.270 1.00 62.04 C ATOM 292 O SER A 18 1.225 32.949 -1.587 1.00 54.51 O ATOM 293 CB SER A 18 3.105 31.673 0.595 1.00 61.52 C ATOM 294 OG SER A 18 3.480 32.996 0.255 1.00 44.12 O ATOM 0 H SER A 18 2.145 29.360 0.386 1.00 33.32 H new ATOM 0 HA SER A 18 0.991 31.986 0.810 1.00 54.24 H new ATOM 0 HB2 SER A 18 3.221 31.523 1.668 1.00 61.52 H new ATOM 0 HB3 SER A 18 3.770 30.965 0.101 1.00 61.52 H new ATOM 0 HG SER A 18 4.409 33.153 0.526 1.00 44.12 H new ATOM 300 N LEU A 19 1.501 30.790 -2.155 1.00 44.14 N ATOM 301 CA LEU A 19 1.312 31.028 -3.582 1.00 62.33 C ATOM 302 C LEU A 19 -0.164 30.948 -3.956 1.00 73.25 C ATOM 303 O LEU A 19 -0.664 31.764 -4.732 1.00 34.20 O ATOM 304 CB LEU A 19 2.113 30.012 -4.399 1.00 72.11 C ATOM 305 CG LEU A 19 3.466 30.492 -4.927 1.00 35.54 C ATOM 306 CD1 LEU A 19 4.425 30.753 -3.776 1.00 12.40 C ATOM 307 CD2 LEU A 19 4.053 29.472 -5.892 1.00 2.51 C ATOM 0 H LEU A 19 1.679 29.816 -1.910 1.00 44.14 H new ATOM 0 HA LEU A 19 1.671 32.032 -3.809 1.00 62.33 H new ATOM 0 HB2 LEU A 19 2.279 29.129 -3.782 1.00 72.11 H new ATOM 0 HB3 LEU A 19 1.505 29.698 -5.247 1.00 72.11 H new ATOM 0 HG LEU A 19 3.314 31.427 -5.466 1.00 35.54 H new ATOM 0 HD11 LEU A 19 5.382 31.094 -4.170 1.00 12.40 H new ATOM 0 HD12 LEU A 19 4.009 31.519 -3.122 1.00 12.40 H new ATOM 0 HD13 LEU A 19 4.572 29.833 -3.210 1.00 12.40 H new ATOM 0 HD21 LEU A 19 5.015 29.829 -6.258 1.00 2.51 H new ATOM 0 HD22 LEU A 19 4.191 28.521 -5.377 1.00 2.51 H new ATOM 0 HD23 LEU A 19 3.374 29.334 -6.733 1.00 2.51 H new ATOM 319 N LEU A 20 -0.858 29.961 -3.399 1.00 42.33 N ATOM 320 CA LEU A 20 -2.279 29.776 -3.672 1.00 62.34 C ATOM 321 C LEU A 20 -3.122 30.746 -2.851 1.00 74.52 C ATOM 322 O LEU A 20 -4.346 30.775 -2.971 1.00 74.12 O ATOM 323 CB LEU A 20 -2.693 28.336 -3.366 1.00 34.51 C ATOM 324 CG LEU A 20 -3.523 27.632 -4.441 1.00 43.51 C ATOM 325 CD1 LEU A 20 -2.708 26.539 -5.114 1.00 24.02 C ATOM 326 CD2 LEU A 20 -4.797 27.057 -3.840 1.00 51.34 C ATOM 0 H LEU A 20 -0.460 29.277 -2.756 1.00 42.33 H new ATOM 0 HA LEU A 20 -2.451 29.980 -4.729 1.00 62.34 H new ATOM 0 HB2 LEU A 20 -1.791 27.750 -3.190 1.00 34.51 H new ATOM 0 HB3 LEU A 20 -3.262 28.333 -2.436 1.00 34.51 H new ATOM 0 HG LEU A 20 -3.801 28.366 -5.197 1.00 43.51 H new ATOM 0 HD11 LEU A 20 -3.315 26.049 -5.876 1.00 24.02 H new ATOM 0 HD12 LEU A 20 -1.826 26.978 -5.580 1.00 24.02 H new ATOM 0 HD13 LEU A 20 -2.399 25.805 -4.370 1.00 24.02 H new ATOM 0 HD21 LEU A 20 -5.375 26.560 -4.619 1.00 51.34 H new ATOM 0 HD22 LEU A 20 -4.540 26.337 -3.063 1.00 51.34 H new ATOM 0 HD23 LEU A 20 -5.390 27.862 -3.406 1.00 51.34 H new ATOM 338 N GLY A 21 -2.458 31.540 -2.017 1.00 51.34 N ATOM 339 CA GLY A 21 -3.163 32.502 -1.190 1.00 45.20 C ATOM 340 C GLY A 21 -2.998 33.925 -1.687 1.00 71.31 C ATOM 341 O GLY A 21 -3.779 34.809 -1.332 1.00 71.41 O ATOM 0 H GLY A 21 -1.445 31.534 -1.899 1.00 51.34 H new ATOM 0 HA2 GLY A 21 -4.223 32.249 -1.167 1.00 45.20 H new ATOM 0 HA3 GLY A 21 -2.797 32.433 -0.166 1.00 45.20 H new ATOM 345 N LEU A 22 -1.979 34.148 -2.509 1.00 51.25 N ATOM 346 CA LEU A 22 -1.713 35.475 -3.055 1.00 71.33 C ATOM 347 C LEU A 22 -1.873 35.481 -4.572 1.00 52.42 C ATOM 348 O LEU A 22 -2.142 36.521 -5.175 1.00 11.04 O ATOM 349 CB LEU A 22 -0.302 35.930 -2.678 1.00 33.51 C ATOM 350 CG LEU A 22 -0.178 37.355 -2.140 1.00 12.44 C ATOM 351 CD1 LEU A 22 -0.768 38.351 -3.126 1.00 11.41 C ATOM 352 CD2 LEU A 22 -0.861 37.475 -0.785 1.00 0.30 C ATOM 0 H LEU A 22 -1.323 33.428 -2.812 1.00 51.25 H new ATOM 0 HA LEU A 22 -2.438 36.169 -2.628 1.00 71.33 H new ATOM 0 HB2 LEU A 22 0.091 35.244 -1.927 1.00 33.51 H new ATOM 0 HB3 LEU A 22 0.335 35.838 -3.558 1.00 33.51 H new ATOM 0 HG LEU A 22 0.880 37.584 -2.013 1.00 12.44 H new ATOM 0 HD11 LEU A 22 -0.671 39.360 -2.726 1.00 11.41 H new ATOM 0 HD12 LEU A 22 -0.235 38.284 -4.074 1.00 11.41 H new ATOM 0 HD13 LEU A 22 -1.822 38.124 -3.286 1.00 11.41 H new ATOM 0 HD21 LEU A 22 -0.763 38.496 -0.417 1.00 0.30 H new ATOM 0 HD22 LEU A 22 -1.917 37.226 -0.887 1.00 0.30 H new ATOM 0 HD23 LEU A 22 -0.393 36.789 -0.079 1.00 0.30 H new ATOM 364 N LYS A 23 -1.708 34.314 -5.185 1.00 32.15 N ATOM 365 CA LYS A 23 -1.837 34.183 -6.631 1.00 35.10 C ATOM 366 C LYS A 23 -3.200 33.608 -7.006 1.00 24.34 C ATOM 367 O LYS A 23 -3.500 33.415 -8.184 1.00 1.21 O ATOM 368 CB LYS A 23 -0.725 33.289 -7.184 1.00 51.43 C ATOM 369 CG LYS A 23 -0.159 33.772 -8.509 1.00 15.13 C ATOM 370 CD LYS A 23 1.156 34.509 -8.318 1.00 54.11 C ATOM 371 CE LYS A 23 0.931 35.937 -7.846 1.00 54.53 C ATOM 372 NZ LYS A 23 2.177 36.749 -7.920 1.00 60.14 N ATOM 0 H LYS A 23 -1.484 33.444 -4.702 1.00 32.15 H new ATOM 0 HA LYS A 23 -1.748 35.177 -7.070 1.00 35.10 H new ATOM 0 HB2 LYS A 23 0.082 33.232 -6.453 1.00 51.43 H new ATOM 0 HB3 LYS A 23 -1.112 32.278 -7.311 1.00 51.43 H new ATOM 0 HG2 LYS A 23 -0.007 32.921 -9.173 1.00 15.13 H new ATOM 0 HG3 LYS A 23 -0.879 34.431 -8.995 1.00 15.13 H new ATOM 0 HD2 LYS A 23 1.770 33.977 -7.591 1.00 54.11 H new ATOM 0 HD3 LYS A 23 1.709 34.518 -9.257 1.00 54.11 H new ATOM 0 HE2 LYS A 23 0.157 36.403 -8.456 1.00 54.53 H new ATOM 0 HE3 LYS A 23 0.565 35.927 -6.819 1.00 54.53 H new ATOM 0 HZ1 LYS A 23 1.982 37.716 -7.590 1.00 60.14 H new ATOM 0 HZ2 LYS A 23 2.908 36.319 -7.318 1.00 60.14 H new ATOM 0 HZ3 LYS A 23 2.513 36.781 -8.904 1.00 60.14 H new ATOM 386 N ASP A 24 -4.020 33.337 -5.996 1.00 70.25 N ATOM 387 CA ASP A 24 -5.352 32.786 -6.220 1.00 44.04 C ATOM 388 C ASP A 24 -6.426 33.723 -5.677 1.00 43.45 C ATOM 389 O ASP A 24 -7.530 33.795 -6.217 1.00 5.42 O ATOM 390 CB ASP A 24 -5.476 31.412 -5.561 1.00 21.41 C ATOM 391 CG ASP A 24 -6.258 30.430 -6.411 1.00 62.14 C ATOM 392 OD1 ASP A 24 -7.255 30.848 -7.036 1.00 14.54 O ATOM 393 OD2 ASP A 24 -5.872 29.243 -6.453 1.00 44.35 O ATOM 0 H ASP A 24 -3.786 33.490 -5.015 1.00 70.25 H new ATOM 0 HA ASP A 24 -5.498 32.679 -7.295 1.00 44.04 H new ATOM 0 HB2 ASP A 24 -4.480 31.012 -5.372 1.00 21.41 H new ATOM 0 HB3 ASP A 24 -5.965 31.520 -4.593 1.00 21.41 H new ATOM 398 N GLN A 25 -6.094 34.438 -4.607 1.00 52.21 N ATOM 399 CA GLN A 25 -7.032 35.369 -3.991 1.00 4.53 C ATOM 400 C GLN A 25 -6.773 36.796 -4.465 1.00 21.14 C ATOM 401 O GLN A 25 -7.098 37.760 -3.772 1.00 34.14 O ATOM 402 CB GLN A 25 -6.926 35.299 -2.466 1.00 64.34 C ATOM 403 CG GLN A 25 -8.230 34.924 -1.783 1.00 35.25 C ATOM 404 CD GLN A 25 -9.129 36.121 -1.543 1.00 40.23 C ATOM 405 OE1 GLN A 25 -8.907 36.904 -0.619 1.00 22.20 O ATOM 406 NE2 GLN A 25 -10.151 36.271 -2.377 1.00 73.55 N ATOM 0 H GLN A 25 -5.184 34.391 -4.149 1.00 52.21 H new ATOM 0 HA GLN A 25 -8.040 35.082 -4.292 1.00 4.53 H new ATOM 0 HB2 GLN A 25 -6.161 34.570 -2.196 1.00 64.34 H new ATOM 0 HB3 GLN A 25 -6.593 36.266 -2.088 1.00 64.34 H new ATOM 0 HG2 GLN A 25 -8.759 34.194 -2.395 1.00 35.25 H new ATOM 0 HG3 GLN A 25 -8.011 34.442 -0.830 1.00 35.25 H new ATOM 0 HE21 GLN A 25 -10.298 35.598 -3.129 1.00 73.55 H new ATOM 0 HE22 GLN A 25 -10.789 37.059 -2.265 1.00 73.55 H new ATOM 415 N VAL A 26 -6.185 36.923 -5.650 1.00 21.01 N ATOM 416 CA VAL A 26 -5.883 38.232 -6.217 1.00 61.21 C ATOM 417 C VAL A 26 -7.158 39.028 -6.472 1.00 61.41 C ATOM 418 O VAL A 26 -7.121 40.256 -6.426 1.00 44.23 O ATOM 419 CB VAL A 26 -5.098 38.104 -7.536 1.00 42.31 C ATOM 420 CG1 VAL A 26 -5.926 37.373 -8.582 1.00 2.31 C ATOM 421 CG2 VAL A 26 -4.678 39.477 -8.040 1.00 61.34 C ATOM 0 H VAL A 26 -5.908 36.135 -6.236 1.00 21.01 H new ATOM 0 HA VAL A 26 -5.269 38.760 -5.487 1.00 61.21 H new ATOM 0 HB VAL A 26 -4.197 37.520 -7.348 1.00 42.31 H new ATOM 0 HG11 VAL A 26 -5.355 37.292 -9.507 1.00 2.31 H new ATOM 0 HG12 VAL A 26 -6.172 36.375 -8.219 1.00 2.31 H new ATOM 0 HG13 VAL A 26 -6.845 37.927 -8.771 1.00 2.31 H new ATOM 0 HG21 VAL A 26 -4.124 39.369 -8.973 1.00 61.34 H new ATOM 0 HG22 VAL A 26 -5.564 40.088 -8.213 1.00 61.34 H new ATOM 0 HG23 VAL A 26 -4.044 39.960 -7.296 1.00 61.34 H new HETATM 431 N NH2 A 27 -8.247 38.319 -6.732 1.00 51.11 N TER 434 NH2 A 27