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= -0.0291 X(o=-0.029,f=-0.015) USER MOD Single : A 12 GLN : amide:sc= -0.0946 X(o=-0.095,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 -150:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.34 K(o=-0.34,f=-2.2) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.359 18.430 1.149 1.00 33.44 C HETATM 2 O ACE A 1 7.057 17.258 1.379 1.00 12.31 O HETATM 3 CH3 ACE A 1 6.856 19.155 -0.051 1.00 45.22 C HETATM 0 H1 ACE A 1 6.281 20.026 0.264 1.00 45.22 H new HETATM 0 H2 ACE A 1 7.700 19.479 -0.661 1.00 45.22 H new HETATM 0 H3 ACE A 1 6.219 18.492 -0.636 1.00 45.22 H new ATOM 7 N LYS A 2 8.151 19.141 1.945 1.00 71.43 N ATOM 8 CA LYS A 2 8.723 18.574 3.160 1.00 13.35 C ATOM 9 C LYS A 2 9.602 17.370 2.839 1.00 73.14 C ATOM 10 O LYS A 2 9.883 16.545 3.708 1.00 20.00 O ATOM 11 CB LYS A 2 7.611 18.163 4.128 1.00 12.43 C ATOM 12 CG LYS A 2 7.244 19.246 5.129 1.00 65.12 C ATOM 13 CD LYS A 2 7.087 18.680 6.530 1.00 33.21 C ATOM 14 CE LYS A 2 8.351 18.870 7.354 1.00 40.32 C ATOM 15 NZ LYS A 2 8.461 20.256 7.889 1.00 61.24 N ATOM 0 H LYS A 2 8.411 20.112 1.770 1.00 71.43 H new ATOM 0 HA LYS A 2 9.342 19.338 3.630 1.00 13.35 H new ATOM 0 HB2 LYS A 2 6.724 17.894 3.555 1.00 12.43 H new ATOM 0 HB3 LYS A 2 7.924 17.270 4.670 1.00 12.43 H new ATOM 0 HG2 LYS A 2 8.015 20.017 5.131 1.00 65.12 H new ATOM 0 HG3 LYS A 2 6.314 19.726 4.823 1.00 65.12 H new ATOM 0 HD2 LYS A 2 6.250 19.168 7.029 1.00 33.21 H new ATOM 0 HD3 LYS A 2 6.847 17.618 6.470 1.00 33.21 H new ATOM 0 HE2 LYS A 2 8.356 18.160 8.181 1.00 40.32 H new ATOM 0 HE3 LYS A 2 9.223 18.648 6.738 1.00 40.32 H new ATOM 0 HZ1 LYS A 2 9.335 20.345 8.445 1.00 61.24 H new ATOM 0 HZ2 LYS A 2 8.482 20.932 7.099 1.00 61.24 H new ATOM 0 HZ3 LYS A 2 7.642 20.459 8.497 1.00 61.24 H new ATOM 29 N ARG A 3 10.033 17.276 1.585 1.00 3.31 N ATOM 30 CA ARG A 3 10.881 16.173 1.149 1.00 33.23 C ATOM 31 C ARG A 3 10.155 14.839 1.297 1.00 72.22 C ATOM 32 O ARG A 3 10.778 13.777 1.281 1.00 20.14 O ATOM 33 CB ARG A 3 12.180 16.150 1.956 1.00 3.31 C ATOM 34 CG ARG A 3 13.296 15.360 1.292 1.00 72.01 C ATOM 35 CD ARG A 3 13.850 14.290 2.220 1.00 14.31 C ATOM 36 NE ARG A 3 15.289 14.112 2.052 1.00 24.02 N ATOM 37 CZ ARG A 3 16.041 13.389 2.875 1.00 2.30 C ATOM 38 NH1 ARG A 3 15.493 12.780 3.917 1.00 15.21 N ATOM 39 NH2 ARG A 3 17.345 13.274 2.656 1.00 51.22 N ATOM 0 H ARG A 3 9.809 17.950 0.853 1.00 3.31 H new ATOM 0 HA ARG A 3 11.118 16.324 0.096 1.00 33.23 H new ATOM 0 HB2 ARG A 3 12.517 17.174 2.116 1.00 3.31 H new ATOM 0 HB3 ARG A 3 11.980 15.724 2.939 1.00 3.31 H new ATOM 0 HG2 ARG A 3 12.921 14.894 0.381 1.00 72.01 H new ATOM 0 HG3 ARG A 3 14.097 16.038 0.997 1.00 72.01 H new ATOM 0 HD2 ARG A 3 13.637 14.561 3.254 1.00 14.31 H new ATOM 0 HD3 ARG A 3 13.343 13.345 2.027 1.00 14.31 H new ATOM 0 HE ARG A 3 15.742 14.567 1.260 1.00 24.02 H new ATOM 0 HH11 ARG A 3 14.491 12.866 4.089 1.00 15.21 H new ATOM 0 HH12 ARG A 3 16.073 12.226 4.547 1.00 15.21 H new ATOM 0 HH21 ARG A 3 17.771 13.741 1.855 1.00 51.22 H new ATOM 0 HH22 ARG A 3 17.921 12.719 3.288 1.00 51.22 H new ATOM 53 N ILE A 4 8.835 14.902 1.440 1.00 23.10 N ATOM 54 CA ILE A 4 8.025 13.699 1.590 1.00 43.33 C ATOM 55 C ILE A 4 7.037 13.555 0.437 1.00 24.00 C ATOM 56 O ILE A 4 6.607 12.450 0.109 1.00 1.11 O ATOM 57 CB ILE A 4 7.248 13.706 2.919 1.00 22.23 C ATOM 58 CG1 ILE A 4 6.355 12.468 3.019 1.00 32.41 C ATOM 59 CG2 ILE A 4 6.419 14.975 3.042 1.00 52.32 C ATOM 60 CD1 ILE A 4 7.121 11.164 2.965 1.00 15.23 C ATOM 0 H ILE A 4 8.304 15.773 1.455 1.00 23.10 H new ATOM 0 HA ILE A 4 8.712 12.853 1.585 1.00 43.33 H new ATOM 0 HB ILE A 4 7.964 13.682 3.741 1.00 22.23 H new ATOM 0 HG12 ILE A 4 5.792 12.511 3.951 1.00 32.41 H new ATOM 0 HG13 ILE A 4 5.629 12.487 2.206 1.00 32.41 H new ATOM 0 HG21 ILE A 4 5.876 14.965 3.987 1.00 52.32 H new ATOM 0 HG22 ILE A 4 7.077 15.844 3.011 1.00 52.32 H new ATOM 0 HG23 ILE A 4 5.710 15.028 2.216 1.00 52.32 H new ATOM 0 HD11 ILE A 4 6.424 10.329 3.041 1.00 15.23 H new ATOM 0 HD12 ILE A 4 7.663 11.099 2.022 1.00 15.23 H new ATOM 0 HD13 ILE A 4 7.828 11.123 3.793 1.00 15.23 H new ATOM 72 N GLY A 5 6.683 14.680 -0.176 1.00 51.40 N ATOM 73 CA GLY A 5 5.750 14.658 -1.287 1.00 75.40 C ATOM 74 C GLY A 5 5.199 16.033 -1.610 1.00 62.52 C ATOM 75 O GLY A 5 4.498 16.635 -0.797 1.00 41.55 O ATOM 0 H GLY A 5 7.026 15.607 0.077 1.00 51.40 H new ATOM 0 HA2 GLY A 5 6.249 14.254 -2.168 1.00 75.40 H new ATOM 0 HA3 GLY A 5 4.925 13.986 -1.051 1.00 75.40 H new ATOM 79 N VAL A 6 5.518 16.531 -2.800 1.00 44.33 N ATOM 80 CA VAL A 6 5.052 17.844 -3.229 1.00 53.40 C ATOM 81 C VAL A 6 4.088 17.728 -4.404 1.00 54.23 C ATOM 82 O VAL A 6 3.291 18.632 -4.658 1.00 73.43 O ATOM 83 CB VAL A 6 6.228 18.754 -3.632 1.00 15.01 C ATOM 84 CG1 VAL A 6 6.914 18.219 -4.879 1.00 62.40 C ATOM 85 CG2 VAL A 6 5.747 20.181 -3.849 1.00 33.11 C ATOM 0 H VAL A 6 6.097 16.045 -3.484 1.00 44.33 H new ATOM 0 HA VAL A 6 4.533 18.288 -2.379 1.00 53.40 H new ATOM 0 HB VAL A 6 6.955 18.759 -2.820 1.00 15.01 H new ATOM 0 HG11 VAL A 6 7.742 18.875 -5.148 1.00 62.40 H new ATOM 0 HG12 VAL A 6 7.294 17.216 -4.683 1.00 62.40 H new ATOM 0 HG13 VAL A 6 6.198 18.182 -5.700 1.00 62.40 H new ATOM 0 HG21 VAL A 6 6.591 20.810 -4.133 1.00 33.11 H new ATOM 0 HG22 VAL A 6 5.000 20.196 -4.642 1.00 33.11 H new ATOM 0 HG23 VAL A 6 5.306 20.560 -2.927 1.00 33.11 H new ATOM 95 N ARG A 7 4.165 16.610 -5.118 1.00 65.20 N ATOM 96 CA ARG A 7 3.300 16.375 -6.268 1.00 10.34 C ATOM 97 C ARG A 7 2.130 15.470 -5.892 1.00 3.32 C ATOM 98 O ARG A 7 1.847 14.487 -6.577 1.00 70.13 O ATOM 99 CB ARG A 7 4.097 15.748 -7.413 1.00 74.10 C ATOM 100 CG ARG A 7 4.729 14.413 -7.055 1.00 72.25 C ATOM 101 CD ARG A 7 4.772 13.478 -8.254 1.00 72.11 C ATOM 102 NE ARG A 7 3.436 13.053 -8.665 1.00 23.43 N ATOM 103 CZ ARG A 7 3.206 12.254 -9.701 1.00 34.24 C ATOM 104 NH1 ARG A 7 4.216 11.796 -10.427 1.00 31.43 N ATOM 105 NH2 ARG A 7 1.962 11.911 -10.012 1.00 11.23 N ATOM 0 H ARG A 7 4.818 15.852 -4.920 1.00 65.20 H new ATOM 0 HA ARG A 7 2.903 17.336 -6.595 1.00 10.34 H new ATOM 0 HB2 ARG A 7 3.438 15.610 -8.270 1.00 74.10 H new ATOM 0 HB3 ARG A 7 4.880 16.440 -7.721 1.00 74.10 H new ATOM 0 HG2 ARG A 7 5.740 14.576 -6.683 1.00 72.25 H new ATOM 0 HG3 ARG A 7 4.164 13.946 -6.248 1.00 72.25 H new ATOM 0 HD2 ARG A 7 5.265 13.979 -9.087 1.00 72.11 H new ATOM 0 HD3 ARG A 7 5.372 12.602 -8.009 1.00 72.11 H new ATOM 0 HE ARG A 7 2.637 13.388 -8.127 1.00 23.43 H new ATOM 0 HH11 ARG A 7 5.173 12.057 -10.191 1.00 31.43 H new ATOM 0 HH12 ARG A 7 4.036 11.183 -11.222 1.00 31.43 H new ATOM 0 HH21 ARG A 7 1.182 12.261 -9.455 1.00 11.23 H new ATOM 0 HH22 ARG A 7 1.786 11.297 -10.808 1.00 11.23 H new ATOM 119 N LEU A 8 1.455 15.809 -4.799 1.00 72.51 N ATOM 120 CA LEU A 8 0.316 15.027 -4.331 1.00 74.41 C ATOM 121 C LEU A 8 -0.695 14.812 -5.453 1.00 71.21 C ATOM 122 O LEU A 8 -0.722 15.540 -6.446 1.00 23.42 O ATOM 123 CB LEU A 8 -0.358 15.727 -3.150 1.00 20.13 C ATOM 124 CG LEU A 8 0.271 15.483 -1.778 1.00 4.54 C ATOM 125 CD1 LEU A 8 0.163 14.016 -1.393 1.00 50.03 C ATOM 126 CD2 LEU A 8 1.725 15.932 -1.771 1.00 4.55 C ATOM 0 H LEU A 8 1.676 16.620 -4.221 1.00 72.51 H new ATOM 0 HA LEU A 8 0.684 14.054 -4.007 1.00 74.41 H new ATOM 0 HB2 LEU A 8 -0.359 16.800 -3.342 1.00 20.13 H new ATOM 0 HB3 LEU A 8 -1.400 15.409 -3.112 1.00 20.13 H new ATOM 0 HG LEU A 8 -0.275 16.071 -1.040 1.00 4.54 H new ATOM 0 HD11 LEU A 8 0.616 13.863 -0.414 1.00 50.03 H new ATOM 0 HD12 LEU A 8 -0.887 13.726 -1.356 1.00 50.03 H new ATOM 0 HD13 LEU A 8 0.682 13.407 -2.133 1.00 50.03 H new ATOM 0 HD21 LEU A 8 2.157 15.751 -0.787 1.00 4.55 H new ATOM 0 HD22 LEU A 8 2.283 15.371 -2.521 1.00 4.55 H new ATOM 0 HD23 LEU A 8 1.778 16.996 -2.000 1.00 4.55 H new ATOM 138 N PRO A 9 -1.549 13.790 -5.293 1.00 70.10 N ATOM 139 CA PRO A 9 -2.580 13.457 -6.281 1.00 44.21 C ATOM 140 C PRO A 9 -3.688 14.503 -6.337 1.00 70.21 C ATOM 141 O PRO A 9 -4.340 14.676 -7.366 1.00 42.10 O ATOM 142 CB PRO A 9 -3.131 12.119 -5.782 1.00 11.43 C ATOM 143 CG PRO A 9 -2.859 12.121 -4.317 1.00 33.30 C ATOM 144 CD PRO A 9 -1.575 12.881 -4.135 1.00 23.12 C ATOM 0 HA PRO A 9 -2.177 13.416 -7.293 1.00 44.21 H new ATOM 0 HB2 PRO A 9 -4.198 12.029 -5.987 1.00 11.43 H new ATOM 0 HB3 PRO A 9 -2.640 11.280 -6.275 1.00 11.43 H new ATOM 0 HG2 PRO A 9 -3.674 12.595 -3.770 1.00 33.30 H new ATOM 0 HG3 PRO A 9 -2.768 11.104 -3.936 1.00 33.30 H new ATOM 0 HD2 PRO A 9 -1.563 13.430 -3.193 1.00 23.12 H new ATOM 0 HD3 PRO A 9 -0.712 12.215 -4.127 1.00 23.12 H new ATOM 152 N GLY A 10 -3.896 15.198 -5.223 1.00 54.31 N ATOM 153 CA GLY A 10 -4.927 16.219 -5.167 1.00 62.44 C ATOM 154 C GLY A 10 -4.606 17.313 -4.169 1.00 44.22 C ATOM 155 O GLY A 10 -5.488 18.068 -3.759 1.00 42.34 O ATOM 0 H GLY A 10 -3.369 15.073 -4.358 1.00 54.31 H new ATOM 0 HA2 GLY A 10 -5.052 16.659 -6.156 1.00 62.44 H new ATOM 0 HA3 GLY A 10 -5.878 15.757 -4.901 1.00 62.44 H new ATOM 159 N HIS A 11 -3.339 17.399 -3.775 1.00 10.31 N ATOM 160 CA HIS A 11 -2.904 18.409 -2.817 1.00 4.41 C ATOM 161 C HIS A 11 -1.906 19.370 -3.456 1.00 51.54 C ATOM 162 O HIS A 11 -1.623 20.437 -2.912 1.00 44.22 O ATOM 163 CB HIS A 11 -2.275 17.744 -1.592 1.00 71.23 C ATOM 164 CG HIS A 11 -2.959 18.089 -0.306 1.00 12.25 C ATOM 165 ND1 HIS A 11 -2.299 18.634 0.775 1.00 2.13 N ATOM 166 CD2 HIS A 11 -4.254 17.966 0.070 1.00 61.13 C ATOM 167 CE1 HIS A 11 -3.157 18.829 1.760 1.00 12.43 C ATOM 168 NE2 HIS A 11 -4.351 18.433 1.357 1.00 21.45 N ATOM 0 H HIS A 11 -2.596 16.782 -4.104 1.00 10.31 H new ATOM 0 HA HIS A 11 -3.780 18.977 -2.503 1.00 4.41 H new ATOM 0 HB2 HIS A 11 -2.295 16.662 -1.726 1.00 71.23 H new ATOM 0 HB3 HIS A 11 -1.227 18.038 -1.527 1.00 71.23 H new ATOM 0 HD2 HIS A 11 -5.061 17.573 -0.531 1.00 61.13 H new ATOM 0 HE1 HIS A 11 -2.922 19.242 2.730 1.00 12.43 H new ATOM 0 HE2 HIS A 11 -5.206 18.468 1.912 1.00 21.45 H new ATOM 176 N GLN A 12 -1.377 18.984 -4.613 1.00 15.00 N ATOM 177 CA GLN A 12 -0.411 19.811 -5.325 1.00 4.42 C ATOM 178 C GLN A 12 -0.936 21.232 -5.503 1.00 33.12 C ATOM 179 O GLN A 12 -0.169 22.195 -5.493 1.00 55.13 O ATOM 180 CB GLN A 12 -0.090 19.199 -6.689 1.00 71.23 C ATOM 181 CG GLN A 12 1.302 19.538 -7.197 1.00 0.42 C ATOM 182 CD GLN A 12 1.567 18.990 -8.585 1.00 40.00 C ATOM 183 OE1 GLN A 12 1.983 19.721 -9.485 1.00 30.43 O ATOM 184 NE2 GLN A 12 1.327 17.697 -8.767 1.00 22.33 N ATOM 0 H GLN A 12 -1.602 18.104 -5.077 1.00 15.00 H new ATOM 0 HA GLN A 12 0.501 19.852 -4.730 1.00 4.42 H new ATOM 0 HB2 GLN A 12 -0.190 18.116 -6.624 1.00 71.23 H new ATOM 0 HB3 GLN A 12 -0.826 19.544 -7.415 1.00 71.23 H new ATOM 0 HG2 GLN A 12 1.427 20.621 -7.208 1.00 0.42 H new ATOM 0 HG3 GLN A 12 2.044 19.139 -6.505 1.00 0.42 H new ATOM 0 HE21 GLN A 12 0.983 17.128 -7.993 1.00 22.33 H new ATOM 0 HE22 GLN A 12 1.487 17.272 -9.680 1.00 22.33 H new ATOM 193 N LYS A 13 -2.249 21.355 -5.666 1.00 12.53 N ATOM 194 CA LYS A 13 -2.879 22.658 -5.845 1.00 51.12 C ATOM 195 C LYS A 13 -2.852 23.459 -4.547 1.00 74.03 C ATOM 196 O LYS A 13 -2.647 24.673 -4.560 1.00 61.21 O ATOM 197 CB LYS A 13 -4.323 22.488 -6.322 1.00 73.21 C ATOM 198 CG LYS A 13 -4.444 22.214 -7.811 1.00 62.32 C ATOM 199 CD LYS A 13 -4.439 23.502 -8.618 1.00 23.55 C ATOM 200 CE LYS A 13 -4.263 23.228 -10.103 1.00 53.15 C ATOM 201 NZ LYS A 13 -5.241 23.992 -10.927 1.00 72.52 N ATOM 0 H LYS A 13 -2.898 20.568 -5.678 1.00 12.53 H new ATOM 0 HA LYS A 13 -2.315 23.205 -6.600 1.00 51.12 H new ATOM 0 HB2 LYS A 13 -4.784 21.668 -5.772 1.00 73.21 H new ATOM 0 HB3 LYS A 13 -4.885 23.390 -6.080 1.00 73.21 H new ATOM 0 HG2 LYS A 13 -3.619 21.579 -8.133 1.00 62.32 H new ATOM 0 HG3 LYS A 13 -5.365 21.664 -8.007 1.00 62.32 H new ATOM 0 HD2 LYS A 13 -5.373 24.039 -8.454 1.00 23.55 H new ATOM 0 HD3 LYS A 13 -3.634 24.149 -8.268 1.00 23.55 H new ATOM 0 HE2 LYS A 13 -3.249 23.493 -10.404 1.00 53.15 H new ATOM 0 HE3 LYS A 13 -4.383 22.161 -10.292 1.00 53.15 H new ATOM 0 HZ1 LYS A 13 -5.089 23.778 -11.933 1.00 72.52 H new ATOM 0 HZ2 LYS A 13 -6.208 23.721 -10.658 1.00 72.52 H new ATOM 0 HZ3 LYS A 13 -5.110 25.011 -10.766 1.00 72.52 H new ATOM 215 N ARG A 14 -3.060 22.772 -3.429 1.00 23.31 N ATOM 216 CA ARG A 14 -3.059 23.420 -2.123 1.00 21.42 C ATOM 217 C ARG A 14 -1.717 24.094 -1.851 1.00 54.24 C ATOM 218 O ARG A 14 -1.623 24.998 -1.020 1.00 70.13 O ATOM 219 CB ARG A 14 -3.360 22.399 -1.024 1.00 14.35 C ATOM 220 CG ARG A 14 -4.023 23.004 0.204 1.00 61.14 C ATOM 221 CD ARG A 14 -3.249 22.679 1.471 1.00 4.45 C ATOM 222 NE ARG A 14 -2.063 23.519 1.619 1.00 64.24 N ATOM 223 CZ ARG A 14 -1.275 23.498 2.688 1.00 34.34 C ATOM 224 NH1 ARG A 14 -1.547 22.684 3.699 1.00 22.23 N ATOM 225 NH2 ARG A 14 -0.214 24.292 2.748 1.00 21.43 N ATOM 0 H ARG A 14 -3.231 21.767 -3.401 1.00 23.31 H new ATOM 0 HA ARG A 14 -3.836 24.184 -2.124 1.00 21.42 H new ATOM 0 HB2 ARG A 14 -4.007 21.621 -1.430 1.00 14.35 H new ATOM 0 HB3 ARG A 14 -2.430 21.916 -0.724 1.00 14.35 H new ATOM 0 HG2 ARG A 14 -4.092 24.085 0.086 1.00 61.14 H new ATOM 0 HG3 ARG A 14 -5.042 22.627 0.292 1.00 61.14 H new ATOM 0 HD2 ARG A 14 -3.898 22.813 2.336 1.00 4.45 H new ATOM 0 HD3 ARG A 14 -2.951 21.631 1.455 1.00 4.45 H new ATOM 0 HE ARG A 14 -1.827 24.157 0.859 1.00 64.24 H new ATOM 0 HH11 ARG A 14 -2.362 22.073 3.656 1.00 22.23 H new ATOM 0 HH12 ARG A 14 -0.941 22.669 4.519 1.00 22.23 H new ATOM 0 HH21 ARG A 14 -0.002 24.920 1.972 1.00 21.43 H new ATOM 0 HH22 ARG A 14 0.390 24.275 3.570 1.00 21.43 H new ATOM 239 N ILE A 15 -0.684 23.649 -2.557 1.00 64.32 N ATOM 240 CA ILE A 15 0.652 24.210 -2.393 1.00 34.25 C ATOM 241 C ILE A 15 0.842 25.442 -3.271 1.00 24.33 C ATOM 242 O ILE A 15 1.347 26.468 -2.817 1.00 11.15 O ATOM 243 CB ILE A 15 1.742 23.177 -2.733 1.00 22.22 C ATOM 244 CG1 ILE A 15 1.606 21.945 -1.836 1.00 21.23 C ATOM 245 CG2 ILE A 15 3.124 23.797 -2.584 1.00 74.25 C ATOM 246 CD1 ILE A 15 1.697 22.260 -0.359 1.00 32.31 C ATOM 0 H ILE A 15 -0.746 22.902 -3.248 1.00 64.32 H new ATOM 0 HA ILE A 15 0.748 24.495 -1.345 1.00 34.25 H new ATOM 0 HB ILE A 15 1.615 22.864 -3.769 1.00 22.22 H new ATOM 0 HG12 ILE A 15 0.650 21.462 -2.038 1.00 21.23 H new ATOM 0 HG13 ILE A 15 2.386 21.229 -2.095 1.00 21.23 H new ATOM 0 HG21 ILE A 15 3.884 23.055 -2.828 1.00 74.25 H new ATOM 0 HG22 ILE A 15 3.216 24.647 -3.261 1.00 74.25 H new ATOM 0 HG23 ILE A 15 3.263 24.134 -1.557 1.00 74.25 H new ATOM 0 HD11 ILE A 15 1.592 21.340 0.216 1.00 32.31 H new ATOM 0 HD12 ILE A 15 2.664 22.715 -0.143 1.00 32.31 H new ATOM 0 HD13 ILE A 15 0.901 22.952 -0.085 1.00 32.31 H new ATOM 258 N ALA A 16 0.434 25.333 -4.531 1.00 33.44 N ATOM 259 CA ALA A 16 0.556 26.439 -5.472 1.00 32.22 C ATOM 260 C ALA A 16 -0.343 27.604 -5.070 1.00 25.53 C ATOM 261 O ALA A 16 -0.104 28.747 -5.458 1.00 50.25 O ATOM 262 CB ALA A 16 0.220 25.973 -6.881 1.00 31.44 C ATOM 0 H ALA A 16 0.016 24.489 -4.924 1.00 33.44 H new ATOM 0 HA ALA A 16 1.589 26.787 -5.453 1.00 32.22 H new ATOM 0 HB1 ALA A 16 0.315 26.809 -7.573 1.00 31.44 H new ATOM 0 HB2 ALA A 16 0.906 25.179 -7.175 1.00 31.44 H new ATOM 0 HB3 ALA A 16 -0.803 25.596 -6.906 1.00 31.44 H new ATOM 268 N TYR A 17 -1.376 27.306 -4.290 1.00 61.41 N ATOM 269 CA TYR A 17 -2.312 28.328 -3.838 1.00 71.10 C ATOM 270 C TYR A 17 -1.911 28.866 -2.468 1.00 12.11 C ATOM 271 O TYR A 17 -2.248 29.994 -2.109 1.00 44.50 O ATOM 272 CB TYR A 17 -3.731 27.760 -3.780 1.00 72.00 C ATOM 273 CG TYR A 17 -4.809 28.806 -3.952 1.00 75.25 C ATOM 274 CD1 TYR A 17 -5.217 29.209 -5.218 1.00 40.32 C ATOM 275 CD2 TYR A 17 -5.420 29.391 -2.850 1.00 40.13 C ATOM 276 CE1 TYR A 17 -6.201 30.165 -5.381 1.00 33.02 C ATOM 277 CE2 TYR A 17 -6.406 30.346 -3.003 1.00 50.34 C ATOM 278 CZ TYR A 17 -6.793 30.730 -4.270 1.00 51.14 C ATOM 279 OH TYR A 17 -7.774 31.682 -4.427 1.00 40.41 O ATOM 0 H TYR A 17 -1.586 26.365 -3.958 1.00 61.41 H new ATOM 0 HA TYR A 17 -2.286 29.150 -4.553 1.00 71.10 H new ATOM 0 HB2 TYR A 17 -3.843 27.004 -4.557 1.00 72.00 H new ATOM 0 HB3 TYR A 17 -3.873 27.257 -2.823 1.00 72.00 H new ATOM 0 HD1 TYR A 17 -4.757 28.767 -6.089 1.00 40.32 H new ATOM 0 HD2 TYR A 17 -5.119 29.094 -1.856 1.00 40.13 H new ATOM 0 HE1 TYR A 17 -6.505 30.468 -6.372 1.00 33.02 H new ATOM 0 HE2 TYR A 17 -6.871 30.790 -2.135 1.00 50.34 H new ATOM 0 HH TYR A 17 -8.087 31.977 -3.547 1.00 40.41 H new ATOM 289 N SER A 18 -1.189 28.050 -1.707 1.00 34.32 N ATOM 290 CA SER A 18 -0.744 28.441 -0.374 1.00 72.15 C ATOM 291 C SER A 18 0.529 29.278 -0.451 1.00 51.11 C ATOM 292 O SER A 18 0.829 30.058 0.454 1.00 33.22 O ATOM 293 CB SER A 18 -0.502 27.202 0.490 1.00 70.24 C ATOM 294 OG SER A 18 0.040 27.557 1.750 1.00 63.13 O ATOM 0 H SER A 18 -0.900 27.114 -1.990 1.00 34.32 H new ATOM 0 HA SER A 18 -1.529 29.045 0.082 1.00 72.15 H new ATOM 0 HB2 SER A 18 -1.440 26.665 0.632 1.00 70.24 H new ATOM 0 HB3 SER A 18 0.179 26.524 -0.024 1.00 70.24 H new ATOM 0 HG SER A 18 0.608 26.829 2.078 1.00 63.13 H new ATOM 300 N LEU A 19 1.274 29.111 -1.538 1.00 5.23 N ATOM 301 CA LEU A 19 2.516 29.851 -1.735 1.00 23.04 C ATOM 302 C LEU A 19 2.250 31.191 -2.413 1.00 2.01 C ATOM 303 O LEU A 19 2.825 32.214 -2.038 1.00 33.14 O ATOM 304 CB LEU A 19 3.496 29.028 -2.573 1.00 31.22 C ATOM 305 CG LEU A 19 4.617 28.330 -1.802 1.00 31.40 C ATOM 306 CD1 LEU A 19 5.546 29.353 -1.168 1.00 21.34 C ATOM 307 CD2 LEU A 19 4.039 27.403 -0.743 1.00 34.42 C ATOM 0 H LEU A 19 1.040 28.470 -2.296 1.00 5.23 H new ATOM 0 HA LEU A 19 2.956 30.041 -0.756 1.00 23.04 H new ATOM 0 HB2 LEU A 19 2.931 28.271 -3.117 1.00 31.22 H new ATOM 0 HB3 LEU A 19 3.948 29.685 -3.316 1.00 31.22 H new ATOM 0 HG LEU A 19 5.196 27.730 -2.504 1.00 31.40 H new ATOM 0 HD11 LEU A 19 6.337 28.838 -0.624 1.00 21.34 H new ATOM 0 HD12 LEU A 19 5.987 29.976 -1.946 1.00 21.34 H new ATOM 0 HD13 LEU A 19 4.981 29.980 -0.479 1.00 21.34 H new ATOM 0 HD21 LEU A 19 4.851 26.915 -0.204 1.00 34.42 H new ATOM 0 HD22 LEU A 19 3.436 27.981 -0.043 1.00 34.42 H new ATOM 0 HD23 LEU A 19 3.416 26.648 -1.222 1.00 34.42 H new ATOM 319 N LEU A 20 1.375 31.179 -3.412 1.00 34.12 N ATOM 320 CA LEU A 20 1.030 32.394 -4.142 1.00 12.03 C ATOM 321 C LEU A 20 0.026 33.233 -3.358 1.00 53.43 C ATOM 322 O LEU A 20 -0.360 34.320 -3.788 1.00 22.21 O ATOM 323 CB LEU A 20 0.456 32.042 -5.515 1.00 72.12 C ATOM 324 CG LEU A 20 1.045 32.802 -6.704 1.00 13.52 C ATOM 325 CD1 LEU A 20 2.528 32.501 -6.848 1.00 5.50 C ATOM 326 CD2 LEU A 20 0.301 32.451 -7.984 1.00 35.23 C ATOM 0 H LEU A 20 0.891 30.341 -3.735 1.00 34.12 H new ATOM 0 HA LEU A 20 1.940 32.979 -4.275 1.00 12.03 H new ATOM 0 HB2 LEU A 20 0.600 30.975 -5.684 1.00 72.12 H new ATOM 0 HB3 LEU A 20 -0.619 32.219 -5.493 1.00 72.12 H new ATOM 0 HG LEU A 20 0.928 33.870 -6.521 1.00 13.52 H new ATOM 0 HD11 LEU A 20 2.930 33.051 -7.699 1.00 5.50 H new ATOM 0 HD12 LEU A 20 3.051 32.804 -5.941 1.00 5.50 H new ATOM 0 HD13 LEU A 20 2.668 31.432 -7.007 1.00 5.50 H new ATOM 0 HD21 LEU A 20 0.734 33.001 -8.819 1.00 35.23 H new ATOM 0 HD22 LEU A 20 0.385 31.381 -8.172 1.00 35.23 H new ATOM 0 HD23 LEU A 20 -0.750 32.719 -7.879 1.00 35.23 H new ATOM 338 N GLY A 21 -0.393 32.722 -2.204 1.00 41.14 N ATOM 339 CA GLY A 21 -1.347 33.439 -1.378 1.00 62.31 C ATOM 340 C GLY A 21 -0.703 34.059 -0.154 1.00 63.21 C ATOM 341 O GLY A 21 -1.265 34.967 0.460 1.00 62.21 O ATOM 0 H GLY A 21 -0.089 31.825 -1.827 1.00 41.14 H new ATOM 0 HA2 GLY A 21 -1.821 34.221 -1.971 1.00 62.31 H new ATOM 0 HA3 GLY A 21 -2.136 32.756 -1.063 1.00 62.31 H new ATOM 345 N LEU A 22 0.479 33.568 0.204 1.00 73.15 N ATOM 346 CA LEU A 22 1.200 34.079 1.364 1.00 20.31 C ATOM 347 C LEU A 22 2.516 34.727 0.945 1.00 14.45 C ATOM 348 O LEU A 22 3.046 35.589 1.646 1.00 2.44 O ATOM 349 CB LEU A 22 1.469 32.949 2.360 1.00 43.03 C ATOM 350 CG LEU A 22 1.155 33.256 3.824 1.00 4.14 C ATOM 351 CD1 LEU A 22 0.858 31.974 4.587 1.00 41.23 C ATOM 352 CD2 LEU A 22 2.310 34.008 4.471 1.00 72.11 C ATOM 0 H LEU A 22 0.958 32.817 -0.293 1.00 73.15 H new ATOM 0 HA LEU A 22 0.579 34.837 1.842 1.00 20.31 H new ATOM 0 HB2 LEU A 22 0.885 32.079 2.059 1.00 43.03 H new ATOM 0 HB3 LEU A 22 2.520 32.669 2.286 1.00 43.03 H new ATOM 0 HG LEU A 22 0.269 33.890 3.860 1.00 4.14 H new ATOM 0 HD11 LEU A 22 0.637 32.213 5.627 1.00 41.23 H new ATOM 0 HD12 LEU A 22 -0.001 31.474 4.139 1.00 41.23 H new ATOM 0 HD13 LEU A 22 1.725 31.315 4.542 1.00 41.23 H new ATOM 0 HD21 LEU A 22 2.069 34.218 5.513 1.00 72.11 H new ATOM 0 HD22 LEU A 22 3.213 33.399 4.423 1.00 72.11 H new ATOM 0 HD23 LEU A 22 2.476 34.946 3.941 1.00 72.11 H new ATOM 364 N LYS A 23 3.036 34.309 -0.203 1.00 25.20 N ATOM 365 CA LYS A 23 4.288 34.851 -0.718 1.00 62.54 C ATOM 366 C LYS A 23 4.025 35.887 -1.806 1.00 4.41 C ATOM 367 O LYS A 23 4.959 36.457 -2.372 1.00 75.22 O ATOM 368 CB LYS A 23 5.165 33.725 -1.273 1.00 12.31 C ATOM 369 CG LYS A 23 6.653 34.019 -1.195 1.00 30.24 C ATOM 370 CD LYS A 23 7.164 33.934 0.234 1.00 72.41 C ATOM 371 CE LYS A 23 7.372 32.490 0.666 1.00 3.31 C ATOM 372 NZ LYS A 23 8.691 32.295 1.331 1.00 53.25 N ATOM 0 H LYS A 23 2.610 33.596 -0.795 1.00 25.20 H new ATOM 0 HA LYS A 23 4.810 35.338 0.105 1.00 62.54 H new ATOM 0 HB2 LYS A 23 4.955 32.808 -0.723 1.00 12.31 H new ATOM 0 HB3 LYS A 23 4.893 33.543 -2.313 1.00 12.31 H new ATOM 0 HG2 LYS A 23 7.198 33.311 -1.820 1.00 30.24 H new ATOM 0 HG3 LYS A 23 6.850 35.014 -1.594 1.00 30.24 H new ATOM 0 HD2 LYS A 23 8.104 34.479 0.319 1.00 72.41 H new ATOM 0 HD3 LYS A 23 6.454 34.417 0.905 1.00 72.41 H new ATOM 0 HE2 LYS A 23 6.574 32.196 1.348 1.00 3.31 H new ATOM 0 HE3 LYS A 23 7.304 31.837 -0.204 1.00 3.31 H new ATOM 0 HZ1 LYS A 23 8.795 31.299 1.610 1.00 53.25 H new ATOM 0 HZ2 LYS A 23 9.453 32.551 0.672 1.00 53.25 H new ATOM 0 HZ3 LYS A 23 8.747 32.899 2.176 1.00 53.25 H new ATOM 386 N ASP A 24 2.751 36.128 -2.091 1.00 53.34 N ATOM 387 CA ASP A 24 2.365 37.099 -3.109 1.00 64.14 C ATOM 388 C ASP A 24 1.517 38.213 -2.504 1.00 51.04 C ATOM 389 O ASP A 24 1.567 39.357 -2.954 1.00 42.41 O ATOM 390 CB ASP A 24 1.595 36.409 -4.237 1.00 3.34 C ATOM 391 CG ASP A 24 2.087 36.821 -5.610 1.00 64.12 C ATOM 392 OD1 ASP A 24 1.278 37.361 -6.393 1.00 43.44 O ATOM 393 OD2 ASP A 24 3.282 36.604 -5.902 1.00 31.52 O ATOM 0 H ASP A 24 1.967 35.665 -1.632 1.00 53.34 H new ATOM 0 HA ASP A 24 3.274 37.541 -3.518 1.00 64.14 H new ATOM 0 HB2 ASP A 24 1.690 35.328 -4.130 1.00 3.34 H new ATOM 0 HB3 ASP A 24 0.535 36.647 -4.148 1.00 3.34 H new ATOM 398 N GLN A 25 0.738 37.869 -1.484 1.00 1.03 N ATOM 399 CA GLN A 25 -0.123 38.840 -0.819 1.00 5.30 C ATOM 400 C GLN A 25 0.543 39.386 0.440 1.00 22.42 C ATOM 401 O GLN A 25 -0.132 39.830 1.369 1.00 43.42 O ATOM 402 CB GLN A 25 -1.467 38.203 -0.464 1.00 52.33 C ATOM 403 CG GLN A 25 -2.659 38.909 -1.091 1.00 61.20 C ATOM 404 CD GLN A 25 -2.545 39.018 -2.599 1.00 14.52 C ATOM 405 OE1 GLN A 25 -1.731 38.337 -3.223 1.00 13.32 O ATOM 406 NE2 GLN A 25 -3.364 39.879 -3.193 1.00 62.13 N ATOM 0 H GLN A 25 0.685 36.926 -1.100 1.00 1.03 H new ATOM 0 HA GLN A 25 -0.292 39.668 -1.507 1.00 5.30 H new ATOM 0 HB2 GLN A 25 -1.462 37.161 -0.785 1.00 52.33 H new ATOM 0 HB3 GLN A 25 -1.584 38.202 0.620 1.00 52.33 H new ATOM 0 HG2 GLN A 25 -3.571 38.369 -0.837 1.00 61.20 H new ATOM 0 HG3 GLN A 25 -2.751 39.908 -0.664 1.00 61.20 H new ATOM 0 HE21 GLN A 25 -4.023 40.423 -2.636 1.00 62.13 H new ATOM 0 HE22 GLN A 25 -3.334 39.996 -4.206 1.00 62.13 H new ATOM 415 N VAL A 26 1.872 39.348 0.465 1.00 33.42 N ATOM 416 CA VAL A 26 2.629 39.839 1.610 1.00 21.42 C ATOM 417 C VAL A 26 2.108 39.240 2.912 1.00 74.13 C ATOM 418 O VAL A 26 1.260 39.852 3.560 1.00 43.54 O ATOM 419 CB VAL A 26 2.571 41.375 1.705 1.00 73.21 C ATOM 420 CG1 VAL A 26 3.262 41.859 2.970 1.00 25.32 C ATOM 421 CG2 VAL A 26 3.195 42.008 0.471 1.00 54.34 C ATOM 0 H VAL A 26 2.446 38.982 -0.295 1.00 33.42 H new ATOM 0 HA VAL A 26 3.664 39.531 1.460 1.00 21.42 H new ATOM 0 HB VAL A 26 1.525 41.680 1.753 1.00 73.21 H new ATOM 0 HG11 VAL A 26 3.211 42.947 3.019 1.00 25.32 H new ATOM 0 HG12 VAL A 26 2.766 41.432 3.842 1.00 25.32 H new ATOM 0 HG13 VAL A 26 4.306 41.545 2.957 1.00 25.32 H new ATOM 0 HG21 VAL A 26 3.146 43.094 0.555 1.00 54.34 H new ATOM 0 HG22 VAL A 26 4.237 41.697 0.390 1.00 54.34 H new ATOM 0 HG23 VAL A 26 2.651 41.687 -0.417 1.00 54.34 H new HETATM 431 N NH2 A 27 2.619 38.069 3.263 1.00 50.03 N TER 434 NH2 A 27