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+ 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=-0.00243 X(o=-0.0024,f=-0.18) USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= -0.0138 (180deg=-0.217) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 5:sc= -0.377 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.877 X(o=-0.88,f=-0.88) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.142 8.376 2.953 1.00 73.50 C HETATM 2 O ACE A 1 -1.960 9.592 3.003 1.00 51.21 O HETATM 3 CH3 ACE A 1 -3.405 7.745 3.430 1.00 31.50 C HETATM 0 H1 ACE A 1 -3.880 7.214 2.605 1.00 31.50 H new HETATM 0 H2 ACE A 1 -3.180 7.042 4.232 1.00 31.50 H new HETATM 0 H3 ACE A 1 -4.079 8.516 3.802 1.00 31.50 H new ATOM 7 N LYS A 2 -1.237 7.529 2.474 1.00 74.30 N ATOM 8 CA LYS A 2 0.050 7.990 1.967 1.00 33.40 C ATOM 9 C LYS A 2 0.207 7.646 0.489 1.00 10.02 C ATOM 10 O LYS A 2 1.322 7.460 0.001 1.00 74.02 O ATOM 11 CB LYS A 2 1.191 7.364 2.771 1.00 25.13 C ATOM 12 CG LYS A 2 2.338 8.321 3.045 1.00 2.44 C ATOM 13 CD LYS A 2 3.553 7.994 2.194 1.00 44.42 C ATOM 14 CE LYS A 2 4.804 8.682 2.720 1.00 60.12 C ATOM 15 NZ LYS A 2 5.392 9.610 1.714 1.00 34.31 N ATOM 0 H LYS A 2 -1.371 6.519 2.426 1.00 74.30 H new ATOM 0 HA LYS A 2 0.089 9.074 2.076 1.00 33.40 H new ATOM 0 HB2 LYS A 2 0.798 7.000 3.720 1.00 25.13 H new ATOM 0 HB3 LYS A 2 1.573 6.498 2.230 1.00 25.13 H new ATOM 0 HG2 LYS A 2 2.016 9.343 2.844 1.00 2.44 H new ATOM 0 HG3 LYS A 2 2.608 8.274 4.100 1.00 2.44 H new ATOM 0 HD2 LYS A 2 3.709 6.915 2.180 1.00 44.42 H new ATOM 0 HD3 LYS A 2 3.372 8.304 1.165 1.00 44.42 H new ATOM 0 HE2 LYS A 2 4.560 9.236 3.626 1.00 60.12 H new ATOM 0 HE3 LYS A 2 5.543 7.930 2.996 1.00 60.12 H new ATOM 0 HZ1 LYS A 2 6.242 10.059 2.111 1.00 34.31 H new ATOM 0 HZ2 LYS A 2 5.649 9.077 0.859 1.00 34.31 H new ATOM 0 HZ3 LYS A 2 4.696 10.343 1.469 1.00 34.31 H new ATOM 29 N ARG A 3 -0.916 7.565 -0.218 1.00 24.15 N ATOM 30 CA ARG A 3 -0.902 7.244 -1.640 1.00 4.14 C ATOM 31 C ARG A 3 -1.117 8.498 -2.482 1.00 2.21 C ATOM 32 O ARG A 3 -1.454 8.414 -3.663 1.00 63.23 O ATOM 33 CB ARG A 3 -1.981 6.209 -1.961 1.00 53.24 C ATOM 34 CG ARG A 3 -1.497 5.084 -2.861 1.00 74.04 C ATOM 35 CD ARG A 3 -1.163 5.590 -4.256 1.00 0.53 C ATOM 36 NE ARG A 3 -0.749 4.509 -5.146 1.00 40.41 N ATOM 37 CZ ARG A 3 -0.647 4.641 -6.464 1.00 0.01 C ATOM 38 NH1 ARG A 3 -0.927 5.801 -7.041 1.00 40.32 N ATOM 39 NH2 ARG A 3 -0.264 3.611 -7.207 1.00 64.21 N ATOM 0 H ARG A 3 -1.847 7.717 0.171 1.00 24.15 H new ATOM 0 HA ARG A 3 0.075 6.827 -1.884 1.00 4.14 H new ATOM 0 HB2 ARG A 3 -2.353 5.783 -1.029 1.00 53.24 H new ATOM 0 HB3 ARG A 3 -2.822 6.710 -2.440 1.00 53.24 H new ATOM 0 HG2 ARG A 3 -0.615 4.619 -2.421 1.00 74.04 H new ATOM 0 HG3 ARG A 3 -2.265 4.313 -2.927 1.00 74.04 H new ATOM 0 HD2 ARG A 3 -2.034 6.093 -4.677 1.00 0.53 H new ATOM 0 HD3 ARG A 3 -0.367 6.331 -4.192 1.00 0.53 H new ATOM 0 HE ARG A 3 -0.526 3.603 -4.733 1.00 40.41 H new ATOM 0 HH11 ARG A 3 -1.222 6.595 -6.473 1.00 40.32 H new ATOM 0 HH12 ARG A 3 -0.848 5.899 -8.053 1.00 40.32 H new ATOM 0 HH21 ARG A 3 -0.048 2.717 -6.766 1.00 64.21 H new ATOM 0 HH22 ARG A 3 -0.186 3.713 -8.219 1.00 64.21 H new ATOM 53 N ILE A 4 -0.921 9.659 -1.866 1.00 44.11 N ATOM 54 CA ILE A 4 -1.093 10.930 -2.559 1.00 64.44 C ATOM 55 C ILE A 4 0.222 11.700 -2.629 1.00 55.03 C ATOM 56 O ILE A 4 0.416 12.538 -3.508 1.00 53.54 O ATOM 57 CB ILE A 4 -2.153 11.808 -1.870 1.00 75.11 C ATOM 58 CG1 ILE A 4 -3.421 10.996 -1.598 1.00 73.44 C ATOM 59 CG2 ILE A 4 -2.471 13.025 -2.726 1.00 21.00 C ATOM 60 CD1 ILE A 4 -3.481 10.418 -0.202 1.00 31.14 C ATOM 0 H ILE A 4 -0.643 9.746 -0.888 1.00 44.11 H new ATOM 0 HA ILE A 4 -1.429 10.696 -3.569 1.00 64.44 H new ATOM 0 HB ILE A 4 -1.753 12.153 -0.916 1.00 75.11 H new ATOM 0 HG12 ILE A 4 -4.291 11.633 -1.756 1.00 73.44 H new ATOM 0 HG13 ILE A 4 -3.485 10.184 -2.322 1.00 73.44 H new ATOM 0 HG21 ILE A 4 -3.222 13.636 -2.225 1.00 21.00 H new ATOM 0 HG22 ILE A 4 -1.565 13.613 -2.874 1.00 21.00 H new ATOM 0 HG23 ILE A 4 -2.854 12.700 -3.693 1.00 21.00 H new ATOM 0 HD11 ILE A 4 -4.407 9.855 -0.081 1.00 31.14 H new ATOM 0 HD12 ILE A 4 -2.630 9.755 -0.046 1.00 31.14 H new ATOM 0 HD13 ILE A 4 -3.450 11.227 0.528 1.00 31.14 H new ATOM 72 N GLY A 5 1.123 11.408 -1.697 1.00 0.04 N ATOM 73 CA GLY A 5 2.409 12.081 -1.671 1.00 73.41 C ATOM 74 C GLY A 5 2.370 13.376 -0.886 1.00 14.54 C ATOM 75 O GLY A 5 1.662 14.314 -1.255 1.00 33.32 O ATOM 0 H GLY A 5 0.986 10.717 -0.959 1.00 0.04 H new ATOM 0 HA2 GLY A 5 3.154 11.417 -1.233 1.00 73.41 H new ATOM 0 HA3 GLY A 5 2.728 12.289 -2.693 1.00 73.41 H new ATOM 79 N VAL A 6 3.131 13.430 0.203 1.00 41.44 N ATOM 80 CA VAL A 6 3.180 14.621 1.043 1.00 24.20 C ATOM 81 C VAL A 6 4.567 15.254 1.018 1.00 52.32 C ATOM 82 O VAL A 6 4.725 16.438 1.316 1.00 0.22 O ATOM 83 CB VAL A 6 2.803 14.295 2.500 1.00 23.14 C ATOM 84 CG1 VAL A 6 3.809 13.330 3.109 1.00 31.42 C ATOM 85 CG2 VAL A 6 2.710 15.570 3.324 1.00 1.41 C ATOM 0 H VAL A 6 3.722 12.663 0.524 1.00 41.44 H new ATOM 0 HA VAL A 6 2.455 15.326 0.636 1.00 24.20 H new ATOM 0 HB VAL A 6 1.825 13.814 2.505 1.00 23.14 H new ATOM 0 HG11 VAL A 6 3.526 13.111 4.139 1.00 31.42 H new ATOM 0 HG12 VAL A 6 3.822 12.405 2.532 1.00 31.42 H new ATOM 0 HG13 VAL A 6 4.801 13.781 3.093 1.00 31.42 H new ATOM 0 HG21 VAL A 6 2.443 15.321 4.351 1.00 1.41 H new ATOM 0 HG22 VAL A 6 3.673 16.081 3.313 1.00 1.41 H new ATOM 0 HG23 VAL A 6 1.948 16.223 2.899 1.00 1.41 H new ATOM 95 N ARG A 7 5.569 14.458 0.659 1.00 13.12 N ATOM 96 CA ARG A 7 6.943 14.941 0.596 1.00 70.24 C ATOM 97 C ARG A 7 7.381 15.146 -0.852 1.00 34.03 C ATOM 98 O ARG A 7 8.545 14.937 -1.195 1.00 72.43 O ATOM 99 CB ARG A 7 7.885 13.955 1.290 1.00 51.24 C ATOM 100 CG ARG A 7 7.666 13.857 2.790 1.00 11.45 C ATOM 101 CD ARG A 7 8.980 13.932 3.551 1.00 25.13 C ATOM 102 NE ARG A 7 8.874 13.349 4.886 1.00 1.11 N ATOM 103 CZ ARG A 7 9.806 13.484 5.823 1.00 31.12 C ATOM 104 NH1 ARG A 7 10.907 14.178 5.573 1.00 43.33 N ATOM 105 NH2 ARG A 7 9.637 12.924 7.014 1.00 33.22 N ATOM 0 H ARG A 7 5.455 13.476 0.407 1.00 13.12 H new ATOM 0 HA ARG A 7 6.989 15.901 1.111 1.00 70.24 H new ATOM 0 HB2 ARG A 7 7.754 12.968 0.847 1.00 51.24 H new ATOM 0 HB3 ARG A 7 8.916 14.256 1.101 1.00 51.24 H new ATOM 0 HG2 ARG A 7 7.009 14.663 3.116 1.00 11.45 H new ATOM 0 HG3 ARG A 7 7.161 12.920 3.025 1.00 11.45 H new ATOM 0 HD2 ARG A 7 9.755 13.411 2.989 1.00 25.13 H new ATOM 0 HD3 ARG A 7 9.292 14.973 3.634 1.00 25.13 H new ATOM 0 HE ARG A 7 8.039 12.809 5.111 1.00 1.11 H new ATOM 0 HH11 ARG A 7 11.041 14.610 4.659 1.00 43.33 H new ATOM 0 HH12 ARG A 7 11.621 14.280 6.295 1.00 43.33 H new ATOM 0 HH21 ARG A 7 8.791 12.389 7.211 1.00 33.22 H new ATOM 0 HH22 ARG A 7 10.353 13.028 7.733 1.00 33.22 H new ATOM 119 N LEU A 8 6.441 15.556 -1.696 1.00 55.00 N ATOM 120 CA LEU A 8 6.728 15.789 -3.107 1.00 44.30 C ATOM 121 C LEU A 8 7.937 16.704 -3.272 1.00 44.51 C ATOM 122 O LEU A 8 8.296 17.468 -2.375 1.00 51.13 O ATOM 123 CB LEU A 8 5.511 16.403 -3.801 1.00 63.04 C ATOM 124 CG LEU A 8 4.751 17.466 -3.008 1.00 31.03 C ATOM 125 CD1 LEU A 8 4.554 18.719 -3.846 1.00 43.33 C ATOM 126 CD2 LEU A 8 3.410 16.922 -2.536 1.00 63.01 C ATOM 0 H LEU A 8 5.473 15.734 -1.428 1.00 55.00 H new ATOM 0 HA LEU A 8 6.956 14.829 -3.570 1.00 44.30 H new ATOM 0 HB2 LEU A 8 5.839 16.846 -4.741 1.00 63.04 H new ATOM 0 HB3 LEU A 8 4.817 15.600 -4.051 1.00 63.04 H new ATOM 0 HG LEU A 8 5.343 17.730 -2.132 1.00 31.03 H new ATOM 0 HD11 LEU A 8 4.011 19.464 -3.264 1.00 43.33 H new ATOM 0 HD12 LEU A 8 5.526 19.121 -4.134 1.00 43.33 H new ATOM 0 HD13 LEU A 8 3.984 18.472 -4.742 1.00 43.33 H new ATOM 0 HD21 LEU A 8 2.883 17.692 -1.973 1.00 63.01 H new ATOM 0 HD22 LEU A 8 2.812 16.630 -3.399 1.00 63.01 H new ATOM 0 HD23 LEU A 8 3.574 16.054 -1.897 1.00 63.01 H new ATOM 138 N PRO A 9 8.581 16.629 -4.446 1.00 40.15 N ATOM 139 CA PRO A 9 9.758 17.446 -4.758 1.00 71.30 C ATOM 140 C PRO A 9 9.411 18.920 -4.931 1.00 52.44 C ATOM 141 O PRO A 9 8.268 19.269 -5.224 1.00 71.23 O ATOM 142 CB PRO A 9 10.260 16.856 -6.078 1.00 74.43 C ATOM 143 CG PRO A 9 9.054 16.240 -6.700 1.00 61.33 C ATOM 144 CD PRO A 9 8.209 15.741 -5.561 1.00 0.32 C ATOM 0 HA PRO A 9 10.496 17.420 -3.956 1.00 71.30 H new ATOM 0 HB2 PRO A 9 10.686 17.627 -6.720 1.00 74.43 H new ATOM 0 HB3 PRO A 9 11.041 16.115 -5.909 1.00 74.43 H new ATOM 0 HG2 PRO A 9 8.509 16.969 -7.300 1.00 61.33 H new ATOM 0 HG3 PRO A 9 9.333 15.423 -7.366 1.00 61.33 H new ATOM 0 HD2 PRO A 9 7.145 15.808 -5.790 1.00 0.32 H new ATOM 0 HD3 PRO A 9 8.421 14.697 -5.331 1.00 0.32 H new ATOM 152 N GLY A 10 10.406 19.783 -4.749 1.00 13.41 N ATOM 153 CA GLY A 10 10.185 21.211 -4.890 1.00 32.21 C ATOM 154 C GLY A 10 9.405 21.794 -3.728 1.00 53.25 C ATOM 155 O GLY A 10 8.206 21.550 -3.591 1.00 74.13 O ATOM 0 H GLY A 10 11.361 19.519 -4.507 1.00 13.41 H new ATOM 0 HA2 GLY A 10 11.146 21.718 -4.969 1.00 32.21 H new ATOM 0 HA3 GLY A 10 9.646 21.402 -5.818 1.00 32.21 H new ATOM 159 N HIS A 11 10.086 22.567 -2.888 1.00 62.33 N ATOM 160 CA HIS A 11 9.449 23.186 -1.731 1.00 63.14 C ATOM 161 C HIS A 11 9.086 24.638 -2.024 1.00 54.41 C ATOM 162 O HIS A 11 8.207 25.209 -1.379 1.00 13.21 O ATOM 163 CB HIS A 11 10.373 23.114 -0.515 1.00 41.41 C ATOM 164 CG HIS A 11 9.788 22.358 0.638 1.00 63.35 C ATOM 165 ND1 HIS A 11 8.786 22.863 1.439 1.00 60.14 N ATOM 166 CD2 HIS A 11 10.069 21.125 1.121 1.00 2.22 C ATOM 167 CE1 HIS A 11 8.477 21.975 2.366 1.00 30.42 C ATOM 168 NE2 HIS A 11 9.241 20.911 2.195 1.00 30.24 N ATOM 0 H HIS A 11 11.079 22.780 -2.987 1.00 62.33 H new ATOM 0 HA HIS A 11 8.532 22.637 -1.514 1.00 63.14 H new ATOM 0 HB2 HIS A 11 11.311 22.643 -0.809 1.00 41.41 H new ATOM 0 HB3 HIS A 11 10.613 24.127 -0.191 1.00 41.41 H new ATOM 0 HD2 HIS A 11 10.807 20.438 0.734 1.00 2.22 H new ATOM 0 HE1 HIS A 11 7.727 22.098 3.134 1.00 30.42 H new ATOM 0 HE2 HIS A 11 9.219 20.067 2.768 1.00 30.24 H new ATOM 176 N GLN A 12 9.768 25.229 -3.000 1.00 11.23 N ATOM 177 CA GLN A 12 9.517 26.615 -3.376 1.00 12.41 C ATOM 178 C GLN A 12 8.159 26.758 -4.055 1.00 73.31 C ATOM 179 O GLN A 12 7.520 27.807 -3.977 1.00 1.43 O ATOM 180 CB GLN A 12 10.621 27.122 -4.306 1.00 32.33 C ATOM 181 CG GLN A 12 11.865 27.595 -3.572 1.00 20.14 C ATOM 182 CD GLN A 12 13.105 27.559 -4.442 1.00 44.34 C ATOM 183 OE1 GLN A 12 13.425 26.535 -5.046 1.00 21.20 O ATOM 184 NE2 GLN A 12 13.812 28.681 -4.512 1.00 43.23 N ATOM 0 H GLN A 12 10.498 24.770 -3.544 1.00 11.23 H new ATOM 0 HA GLN A 12 9.513 27.216 -2.467 1.00 12.41 H new ATOM 0 HB2 GLN A 12 10.898 26.325 -4.996 1.00 32.33 H new ATOM 0 HB3 GLN A 12 10.230 27.943 -4.907 1.00 32.33 H new ATOM 0 HG2 GLN A 12 11.706 28.612 -3.214 1.00 20.14 H new ATOM 0 HG3 GLN A 12 12.024 26.969 -2.694 1.00 20.14 H new ATOM 0 HE21 GLN A 12 13.511 29.507 -3.995 1.00 43.23 H new ATOM 0 HE22 GLN A 12 14.656 28.717 -5.083 1.00 43.23 H new ATOM 193 N LYS A 13 7.722 25.695 -4.722 1.00 63.14 N ATOM 194 CA LYS A 13 6.439 25.700 -5.415 1.00 64.44 C ATOM 195 C LYS A 13 5.292 25.923 -4.435 1.00 63.51 C ATOM 196 O LYS A 13 4.291 26.556 -4.770 1.00 44.31 O ATOM 197 CB LYS A 13 6.236 24.380 -6.164 1.00 12.33 C ATOM 198 CG LYS A 13 7.314 24.093 -7.194 1.00 21.30 C ATOM 199 CD LYS A 13 6.739 24.023 -8.599 1.00 30.14 C ATOM 200 CE LYS A 13 6.103 22.669 -8.874 1.00 21.11 C ATOM 201 NZ LYS A 13 7.124 21.592 -9.001 1.00 0.22 N ATOM 0 H LYS A 13 8.238 24.818 -4.797 1.00 63.14 H new ATOM 0 HA LYS A 13 6.445 26.521 -6.132 1.00 64.44 H new ATOM 0 HB2 LYS A 13 6.208 23.563 -5.443 1.00 12.33 H new ATOM 0 HB3 LYS A 13 5.266 24.400 -6.661 1.00 12.33 H new ATOM 0 HG2 LYS A 13 8.076 24.871 -7.150 1.00 21.30 H new ATOM 0 HG3 LYS A 13 7.806 23.150 -6.954 1.00 21.30 H new ATOM 0 HD2 LYS A 13 5.995 24.809 -8.728 1.00 30.14 H new ATOM 0 HD3 LYS A 13 7.529 24.210 -9.326 1.00 30.14 H new ATOM 0 HE2 LYS A 13 5.413 22.422 -8.068 1.00 21.11 H new ATOM 0 HE3 LYS A 13 5.516 22.723 -9.791 1.00 21.11 H new ATOM 0 HZ1 LYS A 13 6.699 20.763 -9.463 1.00 0.22 H new ATOM 0 HZ2 LYS A 13 7.922 21.936 -9.573 1.00 0.22 H new ATOM 0 HZ3 LYS A 13 7.465 21.324 -8.056 1.00 0.22 H new ATOM 215 N ARG A 14 5.445 25.399 -3.223 1.00 63.12 N ATOM 216 CA ARG A 14 4.422 25.541 -2.195 1.00 1.34 C ATOM 217 C ARG A 14 4.439 26.947 -1.602 1.00 1.32 C ATOM 218 O ARG A 14 3.464 27.385 -0.990 1.00 4.13 O ATOM 219 CB ARG A 14 4.634 24.507 -1.088 1.00 20.14 C ATOM 220 CG ARG A 14 3.405 24.280 -0.223 1.00 30.04 C ATOM 221 CD ARG A 14 3.746 24.344 1.258 1.00 41.31 C ATOM 222 NE ARG A 14 4.273 25.651 1.642 1.00 52.21 N ATOM 223 CZ ARG A 14 4.319 26.085 2.897 1.00 42.14 C ATOM 224 NH1 ARG A 14 3.873 25.320 3.883 1.00 22.31 N ATOM 225 NH2 ARG A 14 4.813 27.287 3.166 1.00 21.35 N ATOM 0 H ARG A 14 6.268 24.872 -2.929 1.00 63.12 H new ATOM 0 HA ARG A 14 3.450 25.372 -2.659 1.00 1.34 H new ATOM 0 HB2 ARG A 14 4.930 23.560 -1.539 1.00 20.14 H new ATOM 0 HB3 ARG A 14 5.460 24.830 -0.454 1.00 20.14 H new ATOM 0 HG2 ARG A 14 2.651 25.031 -0.457 1.00 30.04 H new ATOM 0 HG3 ARG A 14 2.970 23.308 -0.456 1.00 30.04 H new ATOM 0 HD2 ARG A 14 2.854 24.126 1.845 1.00 41.31 H new ATOM 0 HD3 ARG A 14 4.480 23.573 1.495 1.00 41.31 H new ATOM 0 HE ARG A 14 4.625 26.264 0.907 1.00 52.21 H new ATOM 0 HH11 ARG A 14 3.493 24.395 3.679 1.00 22.31 H new ATOM 0 HH12 ARG A 14 3.910 25.656 4.845 1.00 22.31 H new ATOM 0 HH21 ARG A 14 5.157 27.878 2.409 1.00 21.35 H new ATOM 0 HH22 ARG A 14 4.848 27.620 4.129 1.00 21.35 H new ATOM 239 N ILE A 15 5.552 27.649 -1.787 1.00 63.54 N ATOM 240 CA ILE A 15 5.695 29.004 -1.272 1.00 4.34 C ATOM 241 C ILE A 15 5.152 30.029 -2.261 1.00 50.24 C ATOM 242 O ILE A 15 4.379 30.913 -1.893 1.00 40.24 O ATOM 243 CB ILE A 15 7.167 29.336 -0.962 1.00 41.41 C ATOM 244 CG1 ILE A 15 7.732 28.348 0.060 1.00 34.22 C ATOM 245 CG2 ILE A 15 7.292 30.764 -0.451 1.00 53.02 C ATOM 246 CD1 ILE A 15 9.227 28.467 0.254 1.00 61.22 C ATOM 0 H ILE A 15 6.368 27.301 -2.290 1.00 63.54 H new ATOM 0 HA ILE A 15 5.118 29.053 -0.349 1.00 4.34 H new ATOM 0 HB ILE A 15 7.745 29.248 -1.882 1.00 41.41 H new ATOM 0 HG12 ILE A 15 7.236 28.505 1.018 1.00 34.22 H new ATOM 0 HG13 ILE A 15 7.495 27.333 -0.259 1.00 34.22 H new ATOM 0 HG21 ILE A 15 8.338 30.983 -0.236 1.00 53.02 H new ATOM 0 HG22 ILE A 15 6.924 31.455 -1.209 1.00 53.02 H new ATOM 0 HG23 ILE A 15 6.703 30.878 0.459 1.00 53.02 H new ATOM 0 HD11 ILE A 15 9.557 27.736 0.992 1.00 61.22 H new ATOM 0 HD12 ILE A 15 9.733 28.280 -0.693 1.00 61.22 H new ATOM 0 HD13 ILE A 15 9.470 29.471 0.603 1.00 61.22 H new ATOM 258 N ALA A 16 5.560 29.903 -3.520 1.00 24.23 N ATOM 259 CA ALA A 16 5.112 30.816 -4.564 1.00 34.51 C ATOM 260 C ALA A 16 3.632 30.612 -4.872 1.00 62.23 C ATOM 261 O ALA A 16 2.976 31.496 -5.423 1.00 35.10 O ATOM 262 CB ALA A 16 5.946 30.629 -5.823 1.00 32.45 C ATOM 0 H ALA A 16 6.200 29.177 -3.841 1.00 24.23 H new ATOM 0 HA ALA A 16 5.245 31.836 -4.203 1.00 34.51 H new ATOM 0 HB1 ALA A 16 5.600 31.317 -6.594 1.00 32.45 H new ATOM 0 HB2 ALA A 16 6.993 30.832 -5.599 1.00 32.45 H new ATOM 0 HB3 ALA A 16 5.843 29.604 -6.179 1.00 32.45 H new ATOM 268 N TYR A 17 3.114 29.442 -4.515 1.00 51.20 N ATOM 269 CA TYR A 17 1.712 29.122 -4.757 1.00 22.52 C ATOM 270 C TYR A 17 0.856 29.472 -3.544 1.00 1.14 C ATOM 271 O TYR A 17 -0.347 29.702 -3.664 1.00 72.24 O ATOM 272 CB TYR A 17 1.557 27.637 -5.092 1.00 44.35 C ATOM 273 CG TYR A 17 0.153 27.251 -5.497 1.00 15.23 C ATOM 274 CD1 TYR A 17 -0.378 27.660 -6.714 1.00 61.53 C ATOM 275 CD2 TYR A 17 -0.645 26.479 -4.661 1.00 3.11 C ATOM 276 CE1 TYR A 17 -1.661 27.310 -7.088 1.00 32.13 C ATOM 277 CE2 TYR A 17 -1.928 26.123 -5.027 1.00 15.53 C ATOM 278 CZ TYR A 17 -2.432 26.541 -6.241 1.00 13.42 C ATOM 279 OH TYR A 17 -3.711 26.190 -6.608 1.00 51.41 O ATOM 0 H TYR A 17 3.643 28.700 -4.057 1.00 51.20 H new ATOM 0 HA TYR A 17 1.371 29.717 -5.604 1.00 22.52 H new ATOM 0 HB2 TYR A 17 2.242 27.382 -5.900 1.00 44.35 H new ATOM 0 HB3 TYR A 17 1.852 27.045 -4.226 1.00 44.35 H new ATOM 0 HD1 TYR A 17 0.223 28.262 -7.379 1.00 61.53 H new ATOM 0 HD2 TYR A 17 -0.255 26.152 -3.709 1.00 3.11 H new ATOM 0 HE1 TYR A 17 -2.058 27.636 -8.038 1.00 32.13 H new ATOM 0 HE2 TYR A 17 -2.534 25.520 -4.366 1.00 15.53 H new ATOM 0 HH TYR A 17 -4.117 25.647 -5.900 1.00 51.41 H new ATOM 289 N SER A 18 1.487 29.512 -2.374 1.00 75.51 N ATOM 290 CA SER A 18 0.784 29.831 -1.137 1.00 75.21 C ATOM 291 C SER A 18 0.510 31.329 -1.039 1.00 22.43 C ATOM 292 O SER A 18 -0.582 31.748 -0.654 1.00 51.40 O ATOM 293 CB SER A 18 1.600 29.369 0.072 1.00 54.32 C ATOM 294 OG SER A 18 2.957 29.756 -0.052 1.00 23.13 O ATOM 0 H SER A 18 2.483 29.327 -2.257 1.00 75.51 H new ATOM 0 HA SER A 18 -0.170 29.305 -1.144 1.00 75.21 H new ATOM 0 HB2 SER A 18 1.179 29.794 0.983 1.00 54.32 H new ATOM 0 HB3 SER A 18 1.535 28.285 0.166 1.00 54.32 H new ATOM 0 HG SER A 18 3.067 30.312 -0.851 1.00 23.13 H new ATOM 300 N LEU A 19 1.510 32.130 -1.389 1.00 0.12 N ATOM 301 CA LEU A 19 1.379 33.582 -1.341 1.00 4.34 C ATOM 302 C LEU A 19 0.420 34.079 -2.417 1.00 74.42 C ATOM 303 O LEU A 19 -0.458 34.901 -2.151 1.00 1.04 O ATOM 304 CB LEU A 19 2.748 34.243 -1.517 1.00 15.31 C ATOM 305 CG LEU A 19 3.237 35.095 -0.345 1.00 64.03 C ATOM 306 CD1 LEU A 19 2.261 36.226 -0.063 1.00 2.32 C ATOM 307 CD2 LEU A 19 3.433 34.235 0.895 1.00 74.44 C ATOM 0 H LEU A 19 2.420 31.799 -1.709 1.00 0.12 H new ATOM 0 HA LEU A 19 0.973 33.853 -0.366 1.00 4.34 H new ATOM 0 HB2 LEU A 19 3.485 33.462 -1.705 1.00 15.31 H new ATOM 0 HB3 LEU A 19 2.714 34.871 -2.408 1.00 15.31 H new ATOM 0 HG LEU A 19 4.198 35.532 -0.615 1.00 64.03 H new ATOM 0 HD11 LEU A 19 2.626 36.821 0.774 1.00 2.32 H new ATOM 0 HD12 LEU A 19 2.172 36.858 -0.946 1.00 2.32 H new ATOM 0 HD13 LEU A 19 1.285 35.810 0.186 1.00 2.32 H new ATOM 0 HD21 LEU A 19 3.781 34.858 1.719 1.00 74.44 H new ATOM 0 HD22 LEU A 19 2.486 33.769 1.168 1.00 74.44 H new ATOM 0 HD23 LEU A 19 4.172 33.461 0.688 1.00 74.44 H new ATOM 319 N LEU A 20 0.590 33.573 -3.634 1.00 24.45 N ATOM 320 CA LEU A 20 -0.262 33.963 -4.751 1.00 73.41 C ATOM 321 C LEU A 20 -1.657 33.362 -4.607 1.00 50.13 C ATOM 322 O LEU A 20 -2.613 33.832 -5.223 1.00 62.00 O ATOM 323 CB LEU A 20 0.363 33.518 -6.075 1.00 31.15 C ATOM 324 CG LEU A 20 1.205 34.565 -6.804 1.00 65.20 C ATOM 325 CD1 LEU A 20 0.368 35.792 -7.129 1.00 1.12 C ATOM 326 CD2 LEU A 20 2.418 34.950 -5.969 1.00 31.10 C ATOM 0 H LEU A 20 1.311 32.891 -3.872 1.00 24.45 H new ATOM 0 HA LEU A 20 -0.352 35.049 -4.746 1.00 73.41 H new ATOM 0 HB2 LEU A 20 0.989 32.646 -5.884 1.00 31.15 H new ATOM 0 HB3 LEU A 20 -0.437 33.196 -6.741 1.00 31.15 H new ATOM 0 HG LEU A 20 1.556 34.132 -7.741 1.00 65.20 H new ATOM 0 HD11 LEU A 20 0.985 36.526 -7.648 1.00 1.12 H new ATOM 0 HD12 LEU A 20 -0.467 35.504 -7.767 1.00 1.12 H new ATOM 0 HD13 LEU A 20 -0.014 36.227 -6.205 1.00 1.12 H new ATOM 0 HD21 LEU A 20 3.006 35.696 -6.504 1.00 31.10 H new ATOM 0 HD22 LEU A 20 2.087 35.363 -5.016 1.00 31.10 H new ATOM 0 HD23 LEU A 20 3.031 34.067 -5.789 1.00 31.10 H new ATOM 338 N GLY A 21 -1.766 32.321 -3.788 1.00 30.24 N ATOM 339 CA GLY A 21 -3.048 31.674 -3.576 1.00 0.42 C ATOM 340 C GLY A 21 -3.922 32.428 -2.593 1.00 23.34 C ATOM 341 O GLY A 21 -5.148 32.323 -2.633 1.00 73.43 O ATOM 0 H GLY A 21 -0.989 31.914 -3.267 1.00 30.24 H new ATOM 0 HA2 GLY A 21 -3.570 31.587 -4.529 1.00 0.42 H new ATOM 0 HA3 GLY A 21 -2.884 30.661 -3.209 1.00 0.42 H new ATOM 345 N LEU A 22 -3.291 33.188 -1.705 1.00 45.41 N ATOM 346 CA LEU A 22 -4.019 33.962 -0.705 1.00 25.30 C ATOM 347 C LEU A 22 -4.020 35.445 -1.059 1.00 1.42 C ATOM 348 O LEU A 22 -4.933 36.183 -0.686 1.00 44.03 O ATOM 349 CB LEU A 22 -3.398 33.756 0.678 1.00 11.11 C ATOM 350 CG LEU A 22 -4.381 33.611 1.840 1.00 15.30 C ATOM 351 CD1 LEU A 22 -4.919 32.190 1.911 1.00 45.31 C ATOM 352 CD2 LEU A 22 -3.716 33.998 3.153 1.00 54.21 C ATOM 0 H LEU A 22 -2.277 33.285 -1.657 1.00 45.41 H new ATOM 0 HA LEU A 22 -5.051 33.611 -0.690 1.00 25.30 H new ATOM 0 HB2 LEU A 22 -2.772 32.864 0.644 1.00 11.11 H new ATOM 0 HB3 LEU A 22 -2.740 34.599 0.888 1.00 11.11 H new ATOM 0 HG LEU A 22 -5.219 34.286 1.668 1.00 15.30 H new ATOM 0 HD11 LEU A 22 -5.617 32.106 2.744 1.00 45.31 H new ATOM 0 HD12 LEU A 22 -5.434 31.949 0.981 1.00 45.31 H new ATOM 0 HD13 LEU A 22 -4.092 31.495 2.059 1.00 45.31 H new ATOM 0 HD21 LEU A 22 -4.431 33.889 3.969 1.00 54.21 H new ATOM 0 HD22 LEU A 22 -2.859 33.349 3.332 1.00 54.21 H new ATOM 0 HD23 LEU A 22 -3.382 35.034 3.100 1.00 54.21 H new ATOM 364 N LYS A 23 -2.992 35.877 -1.782 1.00 73.33 N ATOM 365 CA LYS A 23 -2.875 37.271 -2.191 1.00 13.53 C ATOM 366 C LYS A 23 -3.721 37.549 -3.429 1.00 75.32 C ATOM 367 O LYS A 23 -3.965 38.703 -3.781 1.00 5.22 O ATOM 368 CB LYS A 23 -1.412 37.621 -2.471 1.00 50.20 C ATOM 369 CG LYS A 23 -0.543 37.645 -1.226 1.00 0.14 C ATOM 370 CD LYS A 23 -0.962 38.754 -0.275 1.00 25.02 C ATOM 371 CE LYS A 23 -1.644 38.197 0.965 1.00 55.01 C ATOM 372 NZ LYS A 23 -0.689 38.023 2.094 1.00 50.42 N ATOM 0 H LYS A 23 -2.227 35.280 -2.097 1.00 73.33 H new ATOM 0 HA LYS A 23 -3.242 37.894 -1.375 1.00 13.53 H new ATOM 0 HB2 LYS A 23 -1.003 36.897 -3.176 1.00 50.20 H new ATOM 0 HB3 LYS A 23 -1.367 38.597 -2.954 1.00 50.20 H new ATOM 0 HG2 LYS A 23 -0.609 36.684 -0.717 1.00 0.14 H new ATOM 0 HG3 LYS A 23 0.500 37.784 -1.512 1.00 0.14 H new ATOM 0 HD2 LYS A 23 -0.086 39.333 0.019 1.00 25.02 H new ATOM 0 HD3 LYS A 23 -1.639 39.438 -0.787 1.00 25.02 H new ATOM 0 HE2 LYS A 23 -2.447 38.868 1.269 1.00 55.01 H new ATOM 0 HE3 LYS A 23 -2.103 37.237 0.727 1.00 55.01 H new ATOM 0 HZ1 LYS A 23 -1.193 37.642 2.920 1.00 50.42 H new ATOM 0 HZ2 LYS A 23 0.064 37.363 1.813 1.00 50.42 H new ATOM 0 HZ3 LYS A 23 -0.270 38.943 2.339 1.00 50.42 H new ATOM 386 N ASP A 24 -4.168 36.483 -4.085 1.00 52.42 N ATOM 387 CA ASP A 24 -4.990 36.612 -5.283 1.00 42.32 C ATOM 388 C ASP A 24 -6.429 36.190 -5.003 1.00 42.22 C ATOM 389 O ASP A 24 -7.360 36.657 -5.658 1.00 14.33 O ATOM 390 CB ASP A 24 -4.409 35.768 -6.419 1.00 13.12 C ATOM 391 CG ASP A 24 -4.781 36.304 -7.787 1.00 54.22 C ATOM 392 OD1 ASP A 24 -5.131 37.499 -7.882 1.00 15.44 O ATOM 393 OD2 ASP A 24 -4.722 35.529 -8.764 1.00 63.30 O ATOM 0 H ASP A 24 -3.975 35.521 -3.807 1.00 52.42 H new ATOM 0 HA ASP A 24 -4.990 37.660 -5.583 1.00 42.32 H new ATOM 0 HB2 ASP A 24 -3.323 35.738 -6.327 1.00 13.12 H new ATOM 0 HB3 ASP A 24 -4.765 34.742 -6.325 1.00 13.12 H new ATOM 398 N GLN A 25 -6.601 35.304 -4.028 1.00 30.11 N ATOM 399 CA GLN A 25 -7.927 34.818 -3.663 1.00 65.14 C ATOM 400 C GLN A 25 -8.457 35.551 -2.436 1.00 4.32 C ATOM 401 O GLN A 25 -9.312 35.038 -1.714 1.00 51.14 O ATOM 402 CB GLN A 25 -7.885 33.313 -3.394 1.00 62.43 C ATOM 403 CG GLN A 25 -9.100 32.567 -3.921 1.00 32.43 C ATOM 404 CD GLN A 25 -10.338 32.798 -3.076 1.00 62.03 C ATOM 405 OE1 GLN A 25 -10.463 32.258 -1.977 1.00 1.44 O ATOM 406 NE2 GLN A 25 -11.261 33.604 -3.587 1.00 72.02 N ATOM 0 H GLN A 25 -5.840 34.908 -3.477 1.00 30.11 H new ATOM 0 HA GLN A 25 -8.600 35.012 -4.498 1.00 65.14 H new ATOM 0 HB2 GLN A 25 -6.987 32.896 -3.850 1.00 62.43 H new ATOM 0 HB3 GLN A 25 -7.804 33.146 -2.320 1.00 62.43 H new ATOM 0 HG2 GLN A 25 -9.300 32.883 -4.945 1.00 32.43 H new ATOM 0 HG3 GLN A 25 -8.881 31.500 -3.953 1.00 32.43 H new ATOM 0 HE21 GLN A 25 -11.116 34.030 -4.502 1.00 72.02 H new ATOM 0 HE22 GLN A 25 -12.115 33.797 -3.064 1.00 72.02 H new ATOM 415 N VAL A 26 -7.943 36.755 -2.204 1.00 5.03 N ATOM 416 CA VAL A 26 -8.365 37.560 -1.064 1.00 24.24 C ATOM 417 C VAL A 26 -8.304 36.755 0.230 1.00 71.23 C ATOM 418 O VAL A 26 -9.312 36.168 0.622 1.00 4.51 O ATOM 419 CB VAL A 26 -9.796 38.097 -1.255 1.00 25.24 C ATOM 420 CG1 VAL A 26 -10.262 38.830 -0.006 1.00 40.02 C ATOM 421 CG2 VAL A 26 -9.865 39.005 -2.473 1.00 71.54 C ATOM 0 H VAL A 26 -7.234 37.194 -2.791 1.00 5.03 H new ATOM 0 HA VAL A 26 -7.675 38.401 -0.998 1.00 24.24 H new ATOM 0 HB VAL A 26 -10.464 37.252 -1.422 1.00 25.24 H new ATOM 0 HG11 VAL A 26 -11.275 39.202 -0.159 1.00 40.02 H new ATOM 0 HG12 VAL A 26 -10.251 38.146 0.843 1.00 40.02 H new ATOM 0 HG13 VAL A 26 -9.594 39.668 0.195 1.00 40.02 H new ATOM 0 HG21 VAL A 26 -10.883 39.376 -2.593 1.00 71.54 H new ATOM 0 HG22 VAL A 26 -9.186 39.847 -2.338 1.00 71.54 H new ATOM 0 HG23 VAL A 26 -9.576 38.444 -3.362 1.00 71.54 H new HETATM 431 N NH2 A 27 -7.137 36.744 0.857 1.00 12.14 N TER 434 NH2 A 27