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= -0.721 K(o=-0.72,f=-1.3) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) 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= 0.265 K(o=0.26,f=-0.67) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.190 12.820 -5.907 1.00 64.15 C HETATM 2 O ACE A 1 1.251 13.242 -5.446 1.00 13.22 O HETATM 3 CH3 ACE A 1 0.144 11.960 -7.124 1.00 13.52 C HETATM 0 H1 ACE A 1 -0.312 11.002 -6.875 1.00 13.52 H new HETATM 0 H2 ACE A 1 -0.446 12.454 -7.896 1.00 13.52 H new HETATM 0 H3 ACE A 1 1.157 11.795 -7.491 1.00 13.52 H new ATOM 7 N LYS A 2 -0.992 13.091 -5.366 1.00 12.40 N ATOM 8 CA LYS A 2 -1.116 13.918 -4.171 1.00 44.13 C ATOM 9 C LYS A 2 -1.434 13.063 -2.949 1.00 1.53 C ATOM 10 O LYS A 2 -1.185 13.470 -1.814 1.00 25.13 O ATOM 11 CB LYS A 2 -2.206 14.974 -4.367 1.00 33.41 C ATOM 12 CG LYS A 2 -1.681 16.304 -4.877 1.00 44.21 C ATOM 13 CD LYS A 2 -1.263 16.217 -6.335 1.00 65.53 C ATOM 14 CE LYS A 2 -0.653 17.523 -6.820 1.00 0.11 C ATOM 15 NZ LYS A 2 -1.687 18.576 -7.023 1.00 24.32 N ATOM 0 H LYS A 2 -1.879 12.750 -5.736 1.00 12.40 H new ATOM 0 HA LYS A 2 -0.162 14.418 -4.004 1.00 44.13 H new ATOM 0 HB2 LYS A 2 -2.947 14.593 -5.069 1.00 33.41 H new ATOM 0 HB3 LYS A 2 -2.719 15.135 -3.419 1.00 33.41 H new ATOM 0 HG2 LYS A 2 -2.451 17.068 -4.763 1.00 44.21 H new ATOM 0 HG3 LYS A 2 -0.830 16.616 -4.272 1.00 44.21 H new ATOM 0 HD2 LYS A 2 -0.542 15.409 -6.460 1.00 65.53 H new ATOM 0 HD3 LYS A 2 -2.129 15.969 -6.949 1.00 65.53 H new ATOM 0 HE2 LYS A 2 0.083 17.871 -6.095 1.00 0.11 H new ATOM 0 HE3 LYS A 2 -0.122 17.350 -7.756 1.00 0.11 H new ATOM 0 HZ1 LYS A 2 -1.232 19.451 -7.354 1.00 24.32 H new ATOM 0 HZ2 LYS A 2 -2.375 18.254 -7.733 1.00 24.32 H new ATOM 0 HZ3 LYS A 2 -2.177 18.759 -6.124 1.00 24.32 H new ATOM 29 N ARG A 3 -1.984 11.878 -3.188 1.00 74.22 N ATOM 30 CA ARG A 3 -2.336 10.966 -2.106 1.00 52.22 C ATOM 31 C ARG A 3 -1.254 9.908 -1.913 1.00 45.40 C ATOM 32 O ARG A 3 -1.489 8.871 -1.293 1.00 34.00 O ATOM 33 CB ARG A 3 -3.678 10.291 -2.396 1.00 30.04 C ATOM 34 CG ARG A 3 -4.673 10.399 -1.252 1.00 33.22 C ATOM 35 CD ARG A 3 -4.205 9.623 -0.031 1.00 3.24 C ATOM 36 NE ARG A 3 -5.152 9.721 1.076 1.00 31.25 N ATOM 37 CZ ARG A 3 -6.305 9.062 1.117 1.00 1.04 C ATOM 38 NH1 ARG A 3 -6.651 8.262 0.119 1.00 62.34 N ATOM 39 NH2 ARG A 3 -7.114 9.203 2.160 1.00 72.34 N ATOM 0 H ARG A 3 -2.196 11.526 -4.122 1.00 74.22 H new ATOM 0 HA ARG A 3 -2.420 11.547 -1.188 1.00 52.22 H new ATOM 0 HB2 ARG A 3 -4.114 10.738 -3.289 1.00 30.04 H new ATOM 0 HB3 ARG A 3 -3.505 9.238 -2.618 1.00 30.04 H new ATOM 0 HG2 ARG A 3 -4.812 11.447 -0.987 1.00 33.22 H new ATOM 0 HG3 ARG A 3 -5.643 10.021 -1.575 1.00 33.22 H new ATOM 0 HD2 ARG A 3 -4.067 8.575 -0.298 1.00 3.24 H new ATOM 0 HD3 ARG A 3 -3.234 10.001 0.288 1.00 3.24 H new ATOM 0 HE ARG A 3 -4.916 10.328 1.861 1.00 31.25 H new ATOM 0 HH11 ARG A 3 -6.032 8.151 -0.684 1.00 62.34 H new ATOM 0 HH12 ARG A 3 -7.537 7.757 0.153 1.00 62.34 H new ATOM 0 HH21 ARG A 3 -6.851 9.817 2.930 1.00 72.34 H new ATOM 0 HH22 ARG A 3 -7.999 8.697 2.191 1.00 72.34 H new ATOM 53 N ILE A 4 -0.068 10.178 -2.448 1.00 43.32 N ATOM 54 CA ILE A 4 1.050 9.250 -2.334 1.00 5.31 C ATOM 55 C ILE A 4 2.338 9.983 -1.972 1.00 20.21 C ATOM 56 O ILE A 4 2.994 10.569 -2.832 1.00 13.52 O ATOM 57 CB ILE A 4 1.269 8.468 -3.642 1.00 52.05 C ATOM 58 CG1 ILE A 4 -0.056 7.886 -4.141 1.00 45.34 C ATOM 59 CG2 ILE A 4 2.294 7.363 -3.434 1.00 51.34 C ATOM 60 CD1 ILE A 4 -0.654 6.859 -3.207 1.00 34.22 C ATOM 0 H ILE A 4 0.143 11.032 -2.965 1.00 43.32 H new ATOM 0 HA ILE A 4 0.797 8.548 -1.539 1.00 5.31 H new ATOM 0 HB ILE A 4 1.652 9.153 -4.398 1.00 52.05 H new ATOM 0 HG12 ILE A 4 -0.770 8.697 -4.281 1.00 45.34 H new ATOM 0 HG13 ILE A 4 0.102 7.429 -5.118 1.00 45.34 H new ATOM 0 HG21 ILE A 4 2.438 6.819 -4.368 1.00 51.34 H new ATOM 0 HG22 ILE A 4 3.242 7.800 -3.119 1.00 51.34 H new ATOM 0 HG23 ILE A 4 1.938 6.677 -2.666 1.00 51.34 H new ATOM 0 HD11 ILE A 4 -1.591 6.490 -3.624 1.00 34.22 H new ATOM 0 HD12 ILE A 4 0.042 6.029 -3.086 1.00 34.22 H new ATOM 0 HD13 ILE A 4 -0.844 7.317 -2.236 1.00 34.22 H new ATOM 72 N GLY A 5 2.696 9.943 -0.692 1.00 35.22 N ATOM 73 CA GLY A 5 3.905 10.605 -0.238 1.00 55.12 C ATOM 74 C GLY A 5 3.617 11.908 0.480 1.00 11.52 C ATOM 75 O GLY A 5 3.070 12.842 -0.107 1.00 44.22 O ATOM 0 H GLY A 5 2.170 9.464 0.039 1.00 35.22 H new ATOM 0 HA2 GLY A 5 4.452 9.939 0.430 1.00 55.12 H new ATOM 0 HA3 GLY A 5 4.552 10.800 -1.093 1.00 55.12 H new ATOM 79 N VAL A 6 3.984 11.973 1.756 1.00 23.21 N ATOM 80 CA VAL A 6 3.762 13.171 2.556 1.00 1.22 C ATOM 81 C VAL A 6 5.013 14.041 2.602 1.00 3.02 C ATOM 82 O VAL A 6 4.938 15.240 2.870 1.00 44.41 O ATOM 83 CB VAL A 6 3.344 12.816 3.995 1.00 20.24 C ATOM 84 CG1 VAL A 6 4.440 12.022 4.689 1.00 4.15 C ATOM 85 CG2 VAL A 6 3.009 14.076 4.779 1.00 30.20 C ATOM 0 H VAL A 6 4.437 11.209 2.258 1.00 23.21 H new ATOM 0 HA VAL A 6 2.955 13.725 2.078 1.00 1.22 H new ATOM 0 HB VAL A 6 2.450 12.194 3.952 1.00 20.24 H new ATOM 0 HG11 VAL A 6 4.127 11.780 5.705 1.00 4.15 H new ATOM 0 HG12 VAL A 6 4.626 11.100 4.138 1.00 4.15 H new ATOM 0 HG13 VAL A 6 5.354 12.616 4.723 1.00 4.15 H new ATOM 0 HG21 VAL A 6 2.716 13.806 5.794 1.00 30.20 H new ATOM 0 HG22 VAL A 6 3.884 14.726 4.815 1.00 30.20 H new ATOM 0 HG23 VAL A 6 2.187 14.600 4.291 1.00 30.20 H new ATOM 95 N ARG A 7 6.163 13.429 2.339 1.00 70.40 N ATOM 96 CA ARG A 7 7.432 14.147 2.351 1.00 74.00 C ATOM 97 C ARG A 7 7.930 14.394 0.930 1.00 21.21 C ATOM 98 O ARG A 7 9.136 14.454 0.685 1.00 32.42 O ATOM 99 CB ARG A 7 8.480 13.361 3.141 1.00 14.33 C ATOM 100 CG ARG A 7 8.343 13.509 4.648 1.00 61.21 C ATOM 101 CD ARG A 7 9.638 13.994 5.280 1.00 43.13 C ATOM 102 NE ARG A 7 10.669 12.960 5.278 1.00 65.14 N ATOM 103 CZ ARG A 7 11.876 13.124 5.809 1.00 33.44 C ATOM 104 NH1 ARG A 7 12.200 14.274 6.383 1.00 22.12 N ATOM 105 NH2 ARG A 7 12.760 12.135 5.768 1.00 10.22 N ATOM 0 H ARG A 7 6.242 12.437 2.115 1.00 70.40 H new ATOM 0 HA ARG A 7 7.271 15.111 2.834 1.00 74.00 H new ATOM 0 HB2 ARG A 7 8.404 12.306 2.880 1.00 14.33 H new ATOM 0 HB3 ARG A 7 9.474 13.693 2.840 1.00 14.33 H new ATOM 0 HG2 ARG A 7 7.541 14.212 4.874 1.00 61.21 H new ATOM 0 HG3 ARG A 7 8.060 12.551 5.085 1.00 61.21 H new ATOM 0 HD2 ARG A 7 10.000 14.868 4.739 1.00 43.13 H new ATOM 0 HD3 ARG A 7 9.445 14.311 6.305 1.00 43.13 H new ATOM 0 HE ARG A 7 10.451 12.063 4.845 1.00 65.14 H new ATOM 0 HH11 ARG A 7 11.522 15.035 6.418 1.00 22.12 H new ATOM 0 HH12 ARG A 7 13.127 14.398 6.790 1.00 22.12 H new ATOM 0 HH21 ARG A 7 12.513 11.248 5.329 1.00 10.22 H new ATOM 0 HH22 ARG A 7 13.686 12.262 6.176 1.00 10.22 H new ATOM 119 N LEU A 8 6.995 14.536 -0.003 1.00 22.21 N ATOM 120 CA LEU A 8 7.339 14.776 -1.400 1.00 71.32 C ATOM 121 C LEU A 8 8.304 15.950 -1.530 1.00 31.13 C ATOM 122 O LEU A 8 8.343 16.849 -0.690 1.00 34.15 O ATOM 123 CB LEU A 8 6.075 15.047 -2.218 1.00 13.25 C ATOM 124 CG LEU A 8 5.499 16.460 -2.113 1.00 75.33 C ATOM 125 CD1 LEU A 8 5.621 17.185 -3.444 1.00 55.51 C ATOM 126 CD2 LEU A 8 4.046 16.411 -1.661 1.00 43.33 C ATOM 0 H LEU A 8 5.993 14.489 0.183 1.00 22.21 H new ATOM 0 HA LEU A 8 7.830 13.882 -1.786 1.00 71.32 H new ATOM 0 HB2 LEU A 8 6.293 14.842 -3.266 1.00 13.25 H new ATOM 0 HB3 LEU A 8 5.307 14.339 -1.908 1.00 13.25 H new ATOM 0 HG LEU A 8 6.072 17.012 -1.368 1.00 75.33 H new ATOM 0 HD11 LEU A 8 5.206 18.189 -3.351 1.00 55.51 H new ATOM 0 HD12 LEU A 8 6.671 17.251 -3.727 1.00 55.51 H new ATOM 0 HD13 LEU A 8 5.073 16.635 -4.209 1.00 55.51 H new ATOM 0 HD21 LEU A 8 3.652 17.425 -1.592 1.00 43.33 H new ATOM 0 HD22 LEU A 8 3.459 15.842 -2.383 1.00 43.33 H new ATOM 0 HD23 LEU A 8 3.985 15.930 -0.685 1.00 43.33 H new ATOM 138 N PRO A 9 9.101 15.945 -2.608 1.00 70.25 N ATOM 139 CA PRO A 9 10.079 17.004 -2.875 1.00 73.02 C ATOM 140 C PRO A 9 9.415 18.324 -3.251 1.00 11.54 C ATOM 141 O PRO A 9 8.198 18.471 -3.143 1.00 41.34 O ATOM 142 CB PRO A 9 10.883 16.455 -4.056 1.00 51.13 C ATOM 143 CG PRO A 9 9.957 15.507 -4.737 1.00 61.10 C ATOM 144 CD PRO A 9 9.109 14.905 -3.651 1.00 72.01 C ATOM 0 HA PRO A 9 10.685 17.230 -1.998 1.00 73.02 H new ATOM 0 HB2 PRO A 9 11.196 17.254 -4.728 1.00 51.13 H new ATOM 0 HB3 PRO A 9 11.788 15.950 -3.718 1.00 51.13 H new ATOM 0 HG2 PRO A 9 9.340 16.024 -5.472 1.00 61.10 H new ATOM 0 HG3 PRO A 9 10.512 14.736 -5.272 1.00 61.10 H new ATOM 0 HD2 PRO A 9 8.102 14.682 -4.004 1.00 72.01 H new ATOM 0 HD3 PRO A 9 9.532 13.970 -3.283 1.00 72.01 H new ATOM 152 N GLY A 10 10.223 19.284 -3.692 1.00 21.32 N ATOM 153 CA GLY A 10 9.695 20.580 -4.077 1.00 24.43 C ATOM 154 C GLY A 10 9.587 21.533 -2.903 1.00 53.13 C ATOM 155 O GLY A 10 8.718 21.376 -2.044 1.00 64.33 O ATOM 0 H GLY A 10 11.234 19.187 -3.789 1.00 21.32 H new ATOM 0 HA2 GLY A 10 10.338 21.019 -4.840 1.00 24.43 H new ATOM 0 HA3 GLY A 10 8.711 20.449 -4.527 1.00 24.43 H new ATOM 159 N HIS A 11 10.471 22.525 -2.865 1.00 21.34 N ATOM 160 CA HIS A 11 10.471 23.507 -1.786 1.00 44.25 C ATOM 161 C HIS A 11 9.927 24.847 -2.272 1.00 43.24 C ATOM 162 O HIS A 11 9.035 25.426 -1.653 1.00 71.22 O ATOM 163 CB HIS A 11 11.885 23.688 -1.233 1.00 43.03 C ATOM 164 CG HIS A 11 12.935 23.797 -2.296 1.00 70.40 C ATOM 165 ND1 HIS A 11 13.493 22.700 -2.918 1.00 75.50 N ATOM 166 CD2 HIS A 11 13.527 24.881 -2.848 1.00 5.54 C ATOM 167 CE1 HIS A 11 14.384 23.105 -3.805 1.00 31.31 C ATOM 168 NE2 HIS A 11 14.424 24.425 -3.782 1.00 71.22 N ATOM 0 H HIS A 11 11.196 22.670 -3.568 1.00 21.34 H new ATOM 0 HA HIS A 11 9.823 23.138 -0.991 1.00 44.25 H new ATOM 0 HB2 HIS A 11 11.912 24.585 -0.614 1.00 43.03 H new ATOM 0 HB3 HIS A 11 12.123 22.845 -0.584 1.00 43.03 H new ATOM 0 HD2 HIS A 11 13.330 25.914 -2.600 1.00 5.54 H new ATOM 0 HE1 HIS A 11 14.979 22.466 -4.441 1.00 31.31 H new ATOM 0 HE2 HIS A 11 15.024 25.010 -4.364 1.00 71.22 H new ATOM 176 N GLN A 12 10.472 25.334 -3.383 1.00 74.20 N ATOM 177 CA GLN A 12 10.041 26.606 -3.950 1.00 40.21 C ATOM 178 C GLN A 12 8.551 26.581 -4.274 1.00 50.43 C ATOM 179 O GLN A 12 7.886 27.617 -4.267 1.00 15.21 O ATOM 180 CB GLN A 12 10.844 26.924 -5.212 1.00 44.04 C ATOM 181 CG GLN A 12 11.687 28.184 -5.096 1.00 52.13 C ATOM 182 CD GLN A 12 12.677 28.331 -6.235 1.00 10.23 C ATOM 183 OE1 GLN A 12 12.341 28.845 -7.302 1.00 45.41 O ATOM 184 NE2 GLN A 12 13.906 27.879 -6.013 1.00 12.41 N ATOM 0 H GLN A 12 11.212 24.867 -3.907 1.00 74.20 H new ATOM 0 HA GLN A 12 10.220 27.385 -3.208 1.00 40.21 H new ATOM 0 HB2 GLN A 12 11.496 26.081 -5.440 1.00 44.04 H new ATOM 0 HB3 GLN A 12 10.157 27.032 -6.052 1.00 44.04 H new ATOM 0 HG2 GLN A 12 11.031 29.055 -5.075 1.00 52.13 H new ATOM 0 HG3 GLN A 12 12.227 28.169 -4.150 1.00 52.13 H new ATOM 0 HE21 GLN A 12 14.141 27.460 -5.113 1.00 12.41 H new ATOM 0 HE22 GLN A 12 14.615 27.951 -6.742 1.00 12.41 H new ATOM 193 N LYS A 13 8.032 25.392 -4.559 1.00 63.32 N ATOM 194 CA LYS A 13 6.620 25.230 -4.885 1.00 44.35 C ATOM 195 C LYS A 13 5.741 25.617 -3.701 1.00 54.31 C ATOM 196 O LYS A 13 4.650 26.162 -3.877 1.00 65.44 O ATOM 197 CB LYS A 13 6.333 23.785 -5.297 1.00 70.40 C ATOM 198 CG LYS A 13 6.871 22.755 -4.318 1.00 40.24 C ATOM 199 CD LYS A 13 5.775 21.821 -3.833 1.00 42.01 C ATOM 200 CE LYS A 13 4.962 22.450 -2.712 1.00 42.43 C ATOM 201 NZ LYS A 13 3.736 21.663 -2.407 1.00 73.11 N ATOM 0 H LYS A 13 8.569 24.525 -4.571 1.00 63.32 H new ATOM 0 HA LYS A 13 6.387 25.892 -5.719 1.00 44.35 H new ATOM 0 HB2 LYS A 13 5.256 23.652 -5.396 1.00 70.40 H new ATOM 0 HB3 LYS A 13 6.769 23.603 -6.279 1.00 70.40 H new ATOM 0 HG2 LYS A 13 7.660 22.174 -4.796 1.00 40.24 H new ATOM 0 HG3 LYS A 13 7.321 23.263 -3.465 1.00 40.24 H new ATOM 0 HD2 LYS A 13 5.116 21.569 -4.664 1.00 42.01 H new ATOM 0 HD3 LYS A 13 6.218 20.889 -3.483 1.00 42.01 H new ATOM 0 HE2 LYS A 13 5.577 22.526 -1.815 1.00 42.43 H new ATOM 0 HE3 LYS A 13 4.681 23.465 -2.993 1.00 42.43 H new ATOM 0 HZ1 LYS A 13 3.210 22.125 -1.638 1.00 73.11 H new ATOM 0 HZ2 LYS A 13 3.136 21.612 -3.255 1.00 73.11 H new ATOM 0 HZ3 LYS A 13 4.004 20.702 -2.115 1.00 73.11 H new ATOM 215 N ARG A 14 6.222 25.334 -2.495 1.00 14.30 N ATOM 216 CA ARG A 14 5.479 25.653 -1.282 1.00 15.31 C ATOM 217 C ARG A 14 5.200 27.151 -1.193 1.00 73.12 C ATOM 218 O ARG A 14 4.276 27.580 -0.502 1.00 14.13 O ATOM 219 CB ARG A 14 6.256 25.194 -0.047 1.00 14.33 C ATOM 220 CG ARG A 14 5.407 25.113 1.211 1.00 12.15 C ATOM 221 CD ARG A 14 6.100 25.770 2.395 1.00 63.22 C ATOM 222 NE ARG A 14 5.723 27.173 2.541 1.00 53.02 N ATOM 223 CZ ARG A 14 5.905 27.871 3.656 1.00 34.34 C ATOM 224 NH1 ARG A 14 6.456 27.299 4.718 1.00 63.44 N ATOM 225 NH2 ARG A 14 5.535 29.144 3.712 1.00 73.11 N ATOM 0 H ARG A 14 7.123 24.884 -2.332 1.00 14.30 H new ATOM 0 HA ARG A 14 4.526 25.125 -1.320 1.00 15.31 H new ATOM 0 HB2 ARG A 14 6.691 24.214 -0.245 1.00 14.33 H new ATOM 0 HB3 ARG A 14 7.084 25.881 0.127 1.00 14.33 H new ATOM 0 HG2 ARG A 14 4.447 25.598 1.035 1.00 12.15 H new ATOM 0 HG3 ARG A 14 5.198 24.069 1.444 1.00 12.15 H new ATOM 0 HD2 ARG A 14 5.848 25.230 3.308 1.00 63.22 H new ATOM 0 HD3 ARG A 14 7.180 25.696 2.269 1.00 63.22 H new ATOM 0 HE ARG A 14 5.296 27.643 1.743 1.00 53.02 H new ATOM 0 HH11 ARG A 14 6.741 26.320 4.680 1.00 63.44 H new ATOM 0 HH12 ARG A 14 6.595 27.838 5.573 1.00 63.44 H new ATOM 0 HH21 ARG A 14 5.110 29.588 2.898 1.00 73.11 H new ATOM 0 HH22 ARG A 14 5.675 29.679 4.569 1.00 73.11 H new ATOM 239 N ILE A 15 6.005 27.940 -1.897 1.00 34.04 N ATOM 240 CA ILE A 15 5.844 29.389 -1.897 1.00 71.34 C ATOM 241 C ILE A 15 4.840 29.830 -2.957 1.00 63.14 C ATOM 242 O ILE A 15 3.984 30.676 -2.702 1.00 30.00 O ATOM 243 CB ILE A 15 7.185 30.104 -2.147 1.00 71.20 C ATOM 244 CG1 ILE A 15 8.201 29.721 -1.069 1.00 35.23 C ATOM 245 CG2 ILE A 15 6.983 31.611 -2.181 1.00 10.33 C ATOM 246 CD1 ILE A 15 9.573 29.401 -1.618 1.00 3.22 C ATOM 0 H ILE A 15 6.775 27.601 -2.474 1.00 34.04 H new ATOM 0 HA ILE A 15 5.472 29.666 -0.910 1.00 71.34 H new ATOM 0 HB ILE A 15 7.574 29.787 -3.115 1.00 71.20 H new ATOM 0 HG12 ILE A 15 8.286 30.540 -0.355 1.00 35.23 H new ATOM 0 HG13 ILE A 15 7.828 28.857 -0.520 1.00 35.23 H new ATOM 0 HG21 ILE A 15 7.940 32.102 -2.358 1.00 10.33 H new ATOM 0 HG22 ILE A 15 6.289 31.867 -2.982 1.00 10.33 H new ATOM 0 HG23 ILE A 15 6.575 31.945 -1.227 1.00 10.33 H new ATOM 0 HD11 ILE A 15 10.241 29.138 -0.798 1.00 3.22 H new ATOM 0 HD12 ILE A 15 9.501 28.562 -2.310 1.00 3.22 H new ATOM 0 HD13 ILE A 15 9.967 30.272 -2.142 1.00 3.22 H new ATOM 258 N ALA A 16 4.951 29.249 -4.148 1.00 3.14 N ATOM 259 CA ALA A 16 4.051 29.579 -5.246 1.00 3.34 C ATOM 260 C ALA A 16 2.630 29.114 -4.949 1.00 72.21 C ATOM 261 O ALA A 16 1.667 29.622 -5.524 1.00 41.23 O ATOM 262 CB ALA A 16 4.552 28.960 -6.542 1.00 53.54 C ATOM 0 H ALA A 16 5.655 28.548 -4.376 1.00 3.14 H new ATOM 0 HA ALA A 16 4.034 30.663 -5.357 1.00 3.34 H new ATOM 0 HB1 ALA A 16 3.871 29.214 -7.354 1.00 53.54 H new ATOM 0 HB2 ALA A 16 5.546 29.345 -6.769 1.00 53.54 H new ATOM 0 HB3 ALA A 16 4.599 27.876 -6.433 1.00 53.54 H new ATOM 268 N TYR A 17 2.505 28.145 -4.049 1.00 63.44 N ATOM 269 CA TYR A 17 1.201 27.608 -3.679 1.00 50.41 C ATOM 270 C TYR A 17 0.668 28.291 -2.423 1.00 53.34 C ATOM 271 O TYR A 17 -0.543 28.394 -2.225 1.00 61.43 O ATOM 272 CB TYR A 17 1.293 26.099 -3.452 1.00 74.51 C ATOM 273 CG TYR A 17 1.311 25.294 -4.732 1.00 63.21 C ATOM 274 CD1 TYR A 17 2.290 25.507 -5.696 1.00 14.25 C ATOM 275 CD2 TYR A 17 0.350 24.321 -4.979 1.00 5.04 C ATOM 276 CE1 TYR A 17 2.310 24.775 -6.867 1.00 24.12 C ATOM 277 CE2 TYR A 17 0.364 23.583 -6.146 1.00 43.02 C ATOM 278 CZ TYR A 17 1.346 23.814 -7.087 1.00 60.23 C ATOM 279 OH TYR A 17 1.362 23.082 -8.252 1.00 64.34 O ATOM 0 H TYR A 17 3.291 27.715 -3.562 1.00 63.44 H new ATOM 0 HA TYR A 17 0.510 27.803 -4.499 1.00 50.41 H new ATOM 0 HB2 TYR A 17 2.196 25.880 -2.882 1.00 74.51 H new ATOM 0 HB3 TYR A 17 0.447 25.779 -2.844 1.00 74.51 H new ATOM 0 HD1 TYR A 17 3.048 26.258 -5.526 1.00 14.25 H new ATOM 0 HD2 TYR A 17 -0.421 24.139 -4.245 1.00 5.04 H new ATOM 0 HE1 TYR A 17 3.077 24.954 -7.606 1.00 24.12 H new ATOM 0 HE2 TYR A 17 -0.389 22.829 -6.321 1.00 43.02 H new ATOM 0 HH TYR A 17 0.616 22.447 -8.250 1.00 64.34 H new ATOM 289 N SER A 18 1.581 28.758 -1.578 1.00 63.02 N ATOM 290 CA SER A 18 1.205 29.429 -0.339 1.00 72.15 C ATOM 291 C SER A 18 0.714 30.846 -0.617 1.00 54.40 C ATOM 292 O SER A 18 -0.087 31.398 0.139 1.00 32.22 O ATOM 293 CB SER A 18 2.392 29.468 0.625 1.00 35.13 C ATOM 294 OG SER A 18 2.143 30.352 1.704 1.00 34.04 O ATOM 0 H SER A 18 2.587 28.684 -1.729 1.00 63.02 H new ATOM 0 HA SER A 18 0.393 28.865 0.119 1.00 72.15 H new ATOM 0 HB2 SER A 18 2.586 28.466 1.009 1.00 35.13 H new ATOM 0 HB3 SER A 18 3.288 29.784 0.091 1.00 35.13 H new ATOM 0 HG SER A 18 2.916 30.358 2.307 1.00 34.04 H new ATOM 300 N LEU A 19 1.199 31.431 -1.707 1.00 1.15 N ATOM 301 CA LEU A 19 0.811 32.785 -2.086 1.00 15.00 C ATOM 302 C LEU A 19 -0.481 32.774 -2.897 1.00 70.33 C ATOM 303 O LEU A 19 -1.397 33.555 -2.637 1.00 51.03 O ATOM 304 CB LEU A 19 1.927 33.450 -2.893 1.00 2.13 C ATOM 305 CG LEU A 19 2.644 34.617 -2.212 1.00 32.43 C ATOM 306 CD1 LEU A 19 1.669 35.748 -1.925 1.00 51.14 C ATOM 307 CD2 LEU A 19 3.317 34.153 -0.928 1.00 62.23 C ATOM 0 H LEU A 19 1.862 30.989 -2.344 1.00 1.15 H new ATOM 0 HA LEU A 19 0.641 33.356 -1.173 1.00 15.00 H new ATOM 0 HB2 LEU A 19 2.668 32.691 -3.144 1.00 2.13 H new ATOM 0 HB3 LEU A 19 1.505 33.807 -3.833 1.00 2.13 H new ATOM 0 HG LEU A 19 3.413 34.990 -2.888 1.00 32.43 H new ATOM 0 HD11 LEU A 19 2.197 36.569 -1.440 1.00 51.14 H new ATOM 0 HD12 LEU A 19 1.233 36.099 -2.860 1.00 51.14 H new ATOM 0 HD13 LEU A 19 0.877 35.388 -1.268 1.00 51.14 H new ATOM 0 HD21 LEU A 19 3.822 34.996 -0.457 1.00 62.23 H new ATOM 0 HD22 LEU A 19 2.565 33.754 -0.247 1.00 62.23 H new ATOM 0 HD23 LEU A 19 4.046 33.376 -1.159 1.00 62.23 H new ATOM 319 N LEU A 20 -0.549 31.882 -3.880 1.00 5.03 N ATOM 320 CA LEU A 20 -1.729 31.767 -4.728 1.00 74.34 C ATOM 321 C LEU A 20 -2.905 31.186 -3.950 1.00 33.05 C ATOM 322 O LEU A 20 -4.063 31.377 -4.319 1.00 60.35 O ATOM 323 CB LEU A 20 -1.425 30.889 -5.944 1.00 25.14 C ATOM 324 CG LEU A 20 -1.038 31.628 -7.225 1.00 71.33 C ATOM 325 CD1 LEU A 20 -2.151 32.572 -7.653 1.00 61.34 C ATOM 326 CD2 LEU A 20 0.264 32.390 -7.030 1.00 24.25 C ATOM 0 H LEU A 20 0.200 31.228 -4.109 1.00 5.03 H new ATOM 0 HA LEU A 20 -2.000 32.767 -5.067 1.00 74.34 H new ATOM 0 HB2 LEU A 20 -0.615 30.208 -5.682 1.00 25.14 H new ATOM 0 HB3 LEU A 20 -2.302 30.276 -6.153 1.00 25.14 H new ATOM 0 HG LEU A 20 -0.889 30.892 -8.015 1.00 71.33 H new ATOM 0 HD11 LEU A 20 -1.858 33.089 -8.566 1.00 61.34 H new ATOM 0 HD12 LEU A 20 -3.062 32.002 -7.835 1.00 61.34 H new ATOM 0 HD13 LEU A 20 -2.332 33.302 -6.864 1.00 61.34 H new ATOM 0 HD21 LEU A 20 0.523 32.910 -7.952 1.00 24.25 H new ATOM 0 HD22 LEU A 20 0.144 33.116 -6.226 1.00 24.25 H new ATOM 0 HD23 LEU A 20 1.059 31.691 -6.772 1.00 24.25 H new ATOM 338 N GLY A 21 -2.599 30.478 -2.867 1.00 34.53 N ATOM 339 CA GLY A 21 -3.642 29.882 -2.051 1.00 65.32 C ATOM 340 C GLY A 21 -4.373 30.906 -1.206 1.00 25.44 C ATOM 341 O GLY A 21 -5.572 30.775 -0.958 1.00 20.24 O ATOM 0 H GLY A 21 -1.648 30.306 -2.540 1.00 34.53 H new ATOM 0 HA2 GLY A 21 -4.357 29.371 -2.696 1.00 65.32 H new ATOM 0 HA3 GLY A 21 -3.203 29.126 -1.401 1.00 65.32 H new ATOM 345 N LEU A 22 -3.650 31.927 -0.760 1.00 5.01 N ATOM 346 CA LEU A 22 -4.236 32.978 0.065 1.00 73.50 C ATOM 347 C LEU A 22 -4.625 34.183 -0.784 1.00 51.43 C ATOM 348 O LEU A 22 -5.566 34.908 -0.460 1.00 32.22 O ATOM 349 CB LEU A 22 -3.254 33.404 1.157 1.00 10.03 C ATOM 350 CG LEU A 22 -3.859 33.678 2.535 1.00 72.24 C ATOM 351 CD1 LEU A 22 -3.940 32.395 3.347 1.00 64.41 C ATOM 352 CD2 LEU A 22 -3.046 34.730 3.275 1.00 72.22 C ATOM 0 H LEU A 22 -2.657 32.050 -0.956 1.00 5.01 H new ATOM 0 HA LEU A 22 -5.137 32.580 0.531 1.00 73.50 H new ATOM 0 HB2 LEU A 22 -2.499 32.625 1.262 1.00 10.03 H new ATOM 0 HB3 LEU A 22 -2.739 34.305 0.823 1.00 10.03 H new ATOM 0 HG LEU A 22 -4.870 34.061 2.397 1.00 72.24 H new ATOM 0 HD11 LEU A 22 -4.373 32.610 4.324 1.00 64.41 H new ATOM 0 HD12 LEU A 22 -4.566 31.672 2.824 1.00 64.41 H new ATOM 0 HD13 LEU A 22 -2.939 31.982 3.476 1.00 64.41 H new ATOM 0 HD21 LEU A 22 -3.491 34.912 4.253 1.00 72.22 H new ATOM 0 HD22 LEU A 22 -2.023 34.376 3.402 1.00 72.22 H new ATOM 0 HD23 LEU A 22 -3.041 35.656 2.701 1.00 72.22 H new ATOM 364 N LYS A 23 -3.896 34.392 -1.875 1.00 43.12 N ATOM 365 CA LYS A 23 -4.165 35.508 -2.774 1.00 73.35 C ATOM 366 C LYS A 23 -5.385 35.223 -3.645 1.00 31.43 C ATOM 367 O LYS A 23 -5.966 36.135 -4.233 1.00 75.50 O ATOM 368 CB LYS A 23 -2.947 35.782 -3.659 1.00 72.04 C ATOM 369 CG LYS A 23 -1.783 36.411 -2.914 1.00 21.33 C ATOM 370 CD LYS A 23 -2.075 37.854 -2.538 1.00 71.14 C ATOM 371 CE LYS A 23 -1.804 38.112 -1.064 1.00 54.11 C ATOM 372 NZ LYS A 23 -1.096 39.404 -0.848 1.00 64.13 N ATOM 0 H LYS A 23 -3.113 33.802 -2.158 1.00 43.12 H new ATOM 0 HA LYS A 23 -4.371 36.389 -2.167 1.00 73.35 H new ATOM 0 HB2 LYS A 23 -2.617 34.845 -4.108 1.00 72.04 H new ATOM 0 HB3 LYS A 23 -3.243 36.440 -4.476 1.00 72.04 H new ATOM 0 HG2 LYS A 23 -1.573 35.835 -2.013 1.00 21.33 H new ATOM 0 HG3 LYS A 23 -0.888 36.370 -3.535 1.00 21.33 H new ATOM 0 HD2 LYS A 23 -1.461 38.520 -3.144 1.00 71.14 H new ATOM 0 HD3 LYS A 23 -3.116 38.086 -2.764 1.00 71.14 H new ATOM 0 HE2 LYS A 23 -2.747 38.119 -0.517 1.00 54.11 H new ATOM 0 HE3 LYS A 23 -1.205 37.297 -0.657 1.00 54.11 H new ATOM 0 HZ1 LYS A 23 -0.930 39.543 0.169 1.00 64.13 H new ATOM 0 HZ2 LYS A 23 -0.185 39.388 -1.349 1.00 64.13 H new ATOM 0 HZ3 LYS A 23 -1.678 40.184 -1.213 1.00 64.13 H new ATOM 386 N ASP A 24 -5.768 33.953 -3.721 1.00 31.14 N ATOM 387 CA ASP A 24 -6.921 33.548 -4.517 1.00 41.30 C ATOM 388 C ASP A 24 -8.221 33.808 -3.762 1.00 41.45 C ATOM 389 O ASP A 24 -9.270 34.018 -4.370 1.00 74.42 O ATOM 390 CB ASP A 24 -6.818 32.068 -4.886 1.00 33.50 C ATOM 391 CG ASP A 24 -8.041 31.571 -5.633 1.00 22.14 C ATOM 392 OD1 ASP A 24 -8.087 31.733 -6.870 1.00 61.32 O ATOM 393 OD2 ASP A 24 -8.951 31.020 -4.979 1.00 61.44 O ATOM 0 H ASP A 24 -5.297 33.186 -3.241 1.00 31.14 H new ATOM 0 HA ASP A 24 -6.928 34.142 -5.431 1.00 41.30 H new ATOM 0 HB2 ASP A 24 -5.932 31.911 -5.501 1.00 33.50 H new ATOM 0 HB3 ASP A 24 -6.686 31.479 -3.979 1.00 33.50 H new ATOM 398 N GLN A 25 -8.143 33.793 -2.436 1.00 25.52 N ATOM 399 CA GLN A 25 -9.314 34.025 -1.599 1.00 62.00 C ATOM 400 C GLN A 25 -9.254 35.403 -0.949 1.00 43.42 C ATOM 401 O GLN A 25 -10.243 35.884 -0.396 1.00 1.01 O ATOM 402 CB GLN A 25 -9.420 32.944 -0.522 1.00 5.35 C ATOM 403 CG GLN A 25 -8.110 32.679 0.204 1.00 35.33 C ATOM 404 CD GLN A 25 -8.269 31.708 1.358 1.00 54.20 C ATOM 405 OE1 GLN A 25 -9.286 31.712 2.052 1.00 13.32 O ATOM 406 NE2 GLN A 25 -7.262 30.869 1.569 1.00 72.01 N ATOM 0 H GLN A 25 -7.281 33.623 -1.918 1.00 25.52 H new ATOM 0 HA GLN A 25 -10.198 33.982 -2.235 1.00 62.00 H new ATOM 0 HB2 GLN A 25 -10.176 33.240 0.206 1.00 5.35 H new ATOM 0 HB3 GLN A 25 -9.765 32.018 -0.981 1.00 5.35 H new ATOM 0 HG2 GLN A 25 -7.381 32.282 -0.503 1.00 35.33 H new ATOM 0 HG3 GLN A 25 -7.710 33.621 0.579 1.00 35.33 H new ATOM 0 HE21 GLN A 25 -6.438 30.901 0.969 1.00 72.01 H new ATOM 0 HE22 GLN A 25 -7.313 30.193 2.331 1.00 72.01 H new ATOM 415 N VAL A 26 -8.086 36.035 -1.020 1.00 12.13 N ATOM 416 CA VAL A 26 -7.897 37.359 -0.439 1.00 10.00 C ATOM 417 C VAL A 26 -8.976 38.326 -0.912 1.00 52.25 C ATOM 418 O VAL A 26 -9.329 39.244 -0.174 1.00 5.42 O ATOM 419 CB VAL A 26 -6.514 37.936 -0.795 1.00 70.23 C ATOM 420 CG1 VAL A 26 -6.426 38.231 -2.285 1.00 11.11 C ATOM 421 CG2 VAL A 26 -6.232 39.187 0.022 1.00 15.43 C ATOM 0 H VAL A 26 -7.257 35.651 -1.474 1.00 12.13 H new ATOM 0 HA VAL A 26 -7.966 37.243 0.643 1.00 10.00 H new ATOM 0 HB VAL A 26 -5.756 37.192 -0.551 1.00 70.23 H new ATOM 0 HG11 VAL A 26 -5.442 38.638 -2.518 1.00 11.11 H new ATOM 0 HG12 VAL A 26 -6.580 37.310 -2.848 1.00 11.11 H new ATOM 0 HG13 VAL A 26 -7.192 38.956 -2.558 1.00 11.11 H new ATOM 0 HG21 VAL A 26 -5.251 39.581 -0.243 1.00 15.43 H new ATOM 0 HG22 VAL A 26 -6.993 39.938 -0.188 1.00 15.43 H new ATOM 0 HG23 VAL A 26 -6.249 38.940 1.083 1.00 15.43 H new HETATM 431 N NH2 A 27 -9.473 38.102 -2.120 1.00 44.25 N TER 434 NH2 A 27