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=-0.00944 X(o=-0.0094,f=-0.011) USER MOD Single : A 12 GLN : amide:sc= -0.109 K(o=-0.11,f=-2.4) USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.14) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -140:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0707 X(o=-0.071,f=-0.071) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.600 5.172 -4.823 1.00 4.15 C HETATM 2 O ACE A 1 -2.282 5.820 -5.820 1.00 0.10 O HETATM 3 CH3 ACE A 1 -3.272 3.846 -4.922 1.00 13.23 C HETATM 0 H1 ACE A 1 -2.654 3.088 -4.441 1.00 13.23 H new HETATM 0 H2 ACE A 1 -4.241 3.891 -4.426 1.00 13.23 H new HETATM 0 H3 ACE A 1 -3.413 3.587 -5.971 1.00 13.23 H new ATOM 7 N LYS A 2 -2.372 5.595 -3.584 1.00 11.13 N ATOM 8 CA LYS A 2 -1.721 6.872 -3.318 1.00 43.33 C ATOM 9 C LYS A 2 -0.465 6.678 -2.475 1.00 21.33 C ATOM 10 O LYS A 2 -0.313 7.294 -1.420 1.00 31.55 O ATOM 11 CB LYS A 2 -2.686 7.822 -2.604 1.00 64.43 C ATOM 12 CG LYS A 2 -2.410 9.290 -2.880 1.00 73.44 C ATOM 13 CD LYS A 2 -3.685 10.040 -3.230 1.00 64.35 C ATOM 14 CE LYS A 2 -3.383 11.342 -3.956 1.00 53.01 C ATOM 15 NZ LYS A 2 -4.468 11.711 -4.907 1.00 15.23 N ATOM 0 H LYS A 2 -2.629 5.071 -2.747 1.00 11.13 H new ATOM 0 HA LYS A 2 -1.432 7.309 -4.274 1.00 43.33 H new ATOM 0 HB2 LYS A 2 -3.706 7.589 -2.911 1.00 64.43 H new ATOM 0 HB3 LYS A 2 -2.628 7.646 -1.530 1.00 64.43 H new ATOM 0 HG2 LYS A 2 -1.947 9.745 -2.004 1.00 73.44 H new ATOM 0 HG3 LYS A 2 -1.697 9.380 -3.700 1.00 73.44 H new ATOM 0 HD2 LYS A 2 -4.318 9.411 -3.856 1.00 64.35 H new ATOM 0 HD3 LYS A 2 -4.246 10.251 -2.320 1.00 64.35 H new ATOM 0 HE2 LYS A 2 -3.251 12.142 -3.227 1.00 53.01 H new ATOM 0 HE3 LYS A 2 -2.442 11.246 -4.498 1.00 53.01 H new ATOM 0 HZ1 LYS A 2 -4.225 12.604 -5.382 1.00 15.23 H new ATOM 0 HZ2 LYS A 2 -4.577 10.960 -5.618 1.00 15.23 H new ATOM 0 HZ3 LYS A 2 -5.361 11.828 -4.387 1.00 15.23 H new ATOM 29 N ARG A 3 0.433 5.819 -2.947 1.00 53.12 N ATOM 30 CA ARG A 3 1.675 5.544 -2.236 1.00 44.30 C ATOM 31 C ARG A 3 2.858 6.212 -2.930 1.00 44.45 C ATOM 32 O ARG A 3 4.013 5.856 -2.692 1.00 13.33 O ATOM 33 CB ARG A 3 1.911 4.036 -2.142 1.00 21.31 C ATOM 34 CG ARG A 3 2.342 3.572 -0.760 1.00 61.42 C ATOM 35 CD ARG A 3 3.715 4.113 -0.394 1.00 12.44 C ATOM 36 NE ARG A 3 4.147 3.661 0.926 1.00 1.41 N ATOM 37 CZ ARG A 3 5.265 4.072 1.514 1.00 64.13 C ATOM 38 NH1 ARG A 3 6.060 4.939 0.902 1.00 52.42 N ATOM 39 NH2 ARG A 3 5.591 3.615 2.716 1.00 11.02 N ATOM 0 H ARG A 3 0.323 5.302 -3.819 1.00 53.12 H new ATOM 0 HA ARG A 3 1.587 5.954 -1.230 1.00 44.30 H new ATOM 0 HB2 ARG A 3 0.995 3.515 -2.422 1.00 21.31 H new ATOM 0 HB3 ARG A 3 2.674 3.750 -2.866 1.00 21.31 H new ATOM 0 HG2 ARG A 3 1.611 3.900 -0.021 1.00 61.42 H new ATOM 0 HG3 ARG A 3 2.359 2.483 -0.730 1.00 61.42 H new ATOM 0 HD2 ARG A 3 4.441 3.795 -1.142 1.00 12.44 H new ATOM 0 HD3 ARG A 3 3.693 5.203 -0.415 1.00 12.44 H new ATOM 0 HE ARG A 3 3.558 2.993 1.424 1.00 1.41 H new ATOM 0 HH11 ARG A 3 5.814 5.292 -0.023 1.00 52.42 H new ATOM 0 HH12 ARG A 3 6.918 5.253 1.356 1.00 52.42 H new ATOM 0 HH21 ARG A 3 4.983 2.947 3.190 1.00 11.02 H new ATOM 0 HH22 ARG A 3 6.450 3.931 3.166 1.00 11.02 H new ATOM 53 N ILE A 4 2.563 7.181 -3.790 1.00 51.43 N ATOM 54 CA ILE A 4 3.602 7.899 -4.518 1.00 52.04 C ATOM 55 C ILE A 4 4.158 9.051 -3.689 1.00 44.30 C ATOM 56 O ILE A 4 5.288 9.491 -3.898 1.00 3.04 O ATOM 57 CB ILE A 4 3.073 8.452 -5.855 1.00 10.00 C ATOM 58 CG1 ILE A 4 4.171 9.235 -6.578 1.00 71.43 C ATOM 59 CG2 ILE A 4 1.855 9.333 -5.619 1.00 60.40 C ATOM 60 CD1 ILE A 4 5.407 8.412 -6.870 1.00 55.44 C ATOM 0 H ILE A 4 1.613 7.487 -4.000 1.00 51.43 H new ATOM 0 HA ILE A 4 4.398 7.182 -4.720 1.00 52.04 H new ATOM 0 HB ILE A 4 2.775 7.614 -6.485 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.772 9.623 -7.516 1.00 71.43 H new ATOM 0 HG13 ILE A 4 4.452 10.096 -5.971 1.00 71.43 H new ATOM 0 HG21 ILE A 4 1.493 9.716 -6.573 1.00 60.40 H new ATOM 0 HG22 ILE A 4 1.069 8.747 -5.141 1.00 60.40 H new ATOM 0 HG23 ILE A 4 2.129 10.167 -4.973 1.00 60.40 H new ATOM 0 HD11 ILE A 4 6.143 9.031 -7.383 1.00 55.44 H new ATOM 0 HD12 ILE A 4 5.830 8.046 -5.934 1.00 55.44 H new ATOM 0 HD13 ILE A 4 5.140 7.566 -7.503 1.00 55.44 H new ATOM 72 N GLY A 5 3.357 9.535 -2.745 1.00 53.41 N ATOM 73 CA GLY A 5 3.787 10.631 -1.897 1.00 0.33 C ATOM 74 C GLY A 5 3.073 11.929 -2.219 1.00 61.01 C ATOM 75 O GLY A 5 3.206 12.462 -3.321 1.00 3.34 O ATOM 0 H GLY A 5 2.418 9.187 -2.552 1.00 53.41 H new ATOM 0 HA2 GLY A 5 3.608 10.371 -0.854 1.00 0.33 H new ATOM 0 HA3 GLY A 5 4.862 10.774 -2.010 1.00 0.33 H new ATOM 79 N VAL A 6 2.311 12.439 -1.256 1.00 62.54 N ATOM 80 CA VAL A 6 1.573 13.682 -1.443 1.00 74.33 C ATOM 81 C VAL A 6 2.140 14.795 -0.570 1.00 20.35 C ATOM 82 O VAL A 6 1.943 15.978 -0.848 1.00 33.45 O ATOM 83 CB VAL A 6 0.078 13.501 -1.119 1.00 32.33 C ATOM 84 CG1 VAL A 6 -0.116 13.215 0.363 1.00 73.24 C ATOM 85 CG2 VAL A 6 -0.711 14.731 -1.541 1.00 33.15 C ATOM 0 H VAL A 6 2.189 12.010 -0.339 1.00 62.54 H new ATOM 0 HA VAL A 6 1.679 13.958 -2.492 1.00 74.33 H new ATOM 0 HB VAL A 6 -0.297 12.646 -1.682 1.00 32.33 H new ATOM 0 HG11 VAL A 6 -1.178 13.090 0.573 1.00 73.24 H new ATOM 0 HG12 VAL A 6 0.417 12.302 0.630 1.00 73.24 H new ATOM 0 HG13 VAL A 6 0.274 14.048 0.948 1.00 73.24 H new ATOM 0 HG21 VAL A 6 -1.765 14.586 -1.305 1.00 33.15 H new ATOM 0 HG22 VAL A 6 -0.336 15.604 -1.007 1.00 33.15 H new ATOM 0 HG23 VAL A 6 -0.598 14.885 -2.614 1.00 33.15 H new ATOM 95 N ARG A 7 2.846 14.408 0.488 1.00 61.33 N ATOM 96 CA ARG A 7 3.442 15.373 1.403 1.00 2.04 C ATOM 97 C ARG A 7 4.917 15.591 1.079 1.00 41.33 C ATOM 98 O ARG A 7 5.767 15.589 1.970 1.00 21.32 O ATOM 99 CB ARG A 7 3.292 14.896 2.849 1.00 3.43 C ATOM 100 CG ARG A 7 3.934 13.544 3.114 1.00 15.03 C ATOM 101 CD ARG A 7 4.191 13.331 4.598 1.00 73.42 C ATOM 102 NE ARG A 7 2.988 13.545 5.398 1.00 1.32 N ATOM 103 CZ ARG A 7 2.998 13.666 6.721 1.00 13.21 C ATOM 104 NH1 ARG A 7 4.141 13.594 7.388 1.00 1.34 N ATOM 105 NH2 ARG A 7 1.862 13.860 7.379 1.00 52.10 N ATOM 0 H ARG A 7 3.019 13.433 0.732 1.00 61.33 H new ATOM 0 HA ARG A 7 2.918 16.321 1.283 1.00 2.04 H new ATOM 0 HB2 ARG A 7 3.736 15.636 3.515 1.00 3.43 H new ATOM 0 HB3 ARG A 7 2.232 14.840 3.096 1.00 3.43 H new ATOM 0 HG2 ARG A 7 3.286 12.752 2.738 1.00 15.03 H new ATOM 0 HG3 ARG A 7 4.874 13.473 2.567 1.00 15.03 H new ATOM 0 HD2 ARG A 7 4.559 12.318 4.760 1.00 73.42 H new ATOM 0 HD3 ARG A 7 4.974 14.012 4.932 1.00 73.42 H new ATOM 0 HE ARG A 7 2.092 13.605 4.915 1.00 1.32 H new ATOM 0 HH11 ARG A 7 5.016 13.445 6.886 1.00 1.34 H new ATOM 0 HH12 ARG A 7 4.146 13.687 8.404 1.00 1.34 H new ATOM 0 HH21 ARG A 7 0.980 13.916 6.869 1.00 52.10 H new ATOM 0 HH22 ARG A 7 1.870 13.953 8.395 1.00 52.10 H new ATOM 119 N LEU A 8 5.214 15.779 -0.202 1.00 51.43 N ATOM 120 CA LEU A 8 6.586 15.999 -0.646 1.00 23.25 C ATOM 121 C LEU A 8 7.080 17.379 -0.224 1.00 44.15 C ATOM 122 O LEU A 8 6.301 18.314 -0.038 1.00 5.10 O ATOM 123 CB LEU A 8 6.682 15.852 -2.165 1.00 60.01 C ATOM 124 CG LEU A 8 5.811 14.762 -2.790 1.00 53.03 C ATOM 125 CD1 LEU A 8 4.621 15.377 -3.510 1.00 53.40 C ATOM 126 CD2 LEU A 8 6.630 13.907 -3.746 1.00 21.33 C ATOM 0 H LEU A 8 4.523 15.784 -0.952 1.00 51.43 H new ATOM 0 HA LEU A 8 7.219 15.247 -0.175 1.00 23.25 H new ATOM 0 HB2 LEU A 8 6.417 16.806 -2.620 1.00 60.01 H new ATOM 0 HB3 LEU A 8 7.721 15.653 -2.426 1.00 60.01 H new ATOM 0 HG LEU A 8 5.436 14.122 -1.991 1.00 53.03 H new ATOM 0 HD11 LEU A 8 4.013 14.586 -3.949 1.00 53.40 H new ATOM 0 HD12 LEU A 8 4.020 15.946 -2.800 1.00 53.40 H new ATOM 0 HD13 LEU A 8 4.976 16.041 -4.298 1.00 53.40 H new ATOM 0 HD21 LEU A 8 5.994 13.137 -4.181 1.00 21.33 H new ATOM 0 HD22 LEU A 8 7.035 14.535 -4.540 1.00 21.33 H new ATOM 0 HD23 LEU A 8 7.449 13.436 -3.202 1.00 21.33 H new ATOM 138 N PRO A 9 8.406 17.512 -0.073 1.00 5.33 N ATOM 139 CA PRO A 9 9.035 18.776 0.325 1.00 73.30 C ATOM 140 C PRO A 9 8.955 19.833 -0.771 1.00 22.11 C ATOM 141 O PRO A 9 8.284 19.642 -1.784 1.00 61.51 O ATOM 142 CB PRO A 9 10.491 18.382 0.583 1.00 22.42 C ATOM 143 CG PRO A 9 10.710 17.169 -0.254 1.00 74.11 C ATOM 144 CD PRO A 9 9.395 16.440 -0.278 1.00 54.13 C ATOM 0 HA PRO A 9 8.541 19.223 1.188 1.00 73.30 H new ATOM 0 HB2 PRO A 9 11.174 19.184 0.303 1.00 22.42 H new ATOM 0 HB3 PRO A 9 10.663 18.171 1.638 1.00 22.42 H new ATOM 0 HG2 PRO A 9 11.024 17.442 -1.262 1.00 74.11 H new ATOM 0 HG3 PRO A 9 11.496 16.542 0.166 1.00 74.11 H new ATOM 0 HD2 PRO A 9 9.238 15.925 -1.226 1.00 54.13 H new ATOM 0 HD3 PRO A 9 9.339 15.686 0.507 1.00 54.13 H new ATOM 152 N GLY A 10 9.646 20.950 -0.561 1.00 34.21 N ATOM 153 CA GLY A 10 9.640 22.021 -1.540 1.00 75.22 C ATOM 154 C GLY A 10 9.591 23.393 -0.898 1.00 53.12 C ATOM 155 O GLY A 10 8.594 23.760 -0.275 1.00 71.01 O ATOM 0 H GLY A 10 10.210 21.132 0.270 1.00 34.21 H new ATOM 0 HA2 GLY A 10 10.532 21.946 -2.162 1.00 75.22 H new ATOM 0 HA3 GLY A 10 8.781 21.901 -2.200 1.00 75.22 H new ATOM 159 N HIS A 11 10.670 24.154 -1.048 1.00 65.24 N ATOM 160 CA HIS A 11 10.747 25.494 -0.477 1.00 62.32 C ATOM 161 C HIS A 11 10.276 26.541 -1.482 1.00 61.52 C ATOM 162 O HIS A 11 9.875 27.641 -1.104 1.00 30.45 O ATOM 163 CB HIS A 11 12.178 25.801 -0.035 1.00 42.54 C ATOM 164 CG HIS A 11 12.308 26.063 1.434 1.00 43.24 C ATOM 165 ND1 HIS A 11 13.188 25.379 2.245 1.00 64.41 N ATOM 166 CD2 HIS A 11 11.665 26.942 2.237 1.00 54.34 C ATOM 167 CE1 HIS A 11 13.079 25.824 3.484 1.00 41.12 C ATOM 168 NE2 HIS A 11 12.161 26.774 3.506 1.00 64.33 N ATOM 0 H HIS A 11 11.504 23.866 -1.560 1.00 65.24 H new ATOM 0 HA HIS A 11 10.091 25.530 0.392 1.00 62.32 H new ATOM 0 HB2 HIS A 11 12.820 24.963 -0.304 1.00 42.54 H new ATOM 0 HB3 HIS A 11 12.541 26.670 -0.584 1.00 42.54 H new ATOM 0 HD2 HIS A 11 10.903 27.645 1.935 1.00 54.34 H new ATOM 0 HE1 HIS A 11 13.644 25.471 4.334 1.00 41.12 H new ATOM 0 HE2 HIS A 11 11.869 27.297 4.331 1.00 64.33 H new ATOM 176 N GLN A 12 10.329 26.190 -2.763 1.00 50.01 N ATOM 177 CA GLN A 12 9.909 27.101 -3.822 1.00 30.43 C ATOM 178 C GLN A 12 8.412 26.975 -4.086 1.00 22.12 C ATOM 179 O GLN A 12 7.770 27.921 -4.542 1.00 74.33 O ATOM 180 CB GLN A 12 10.691 26.819 -5.106 1.00 31.22 C ATOM 181 CG GLN A 12 12.005 27.577 -5.197 1.00 1.52 C ATOM 182 CD GLN A 12 13.192 26.744 -4.757 1.00 61.50 C ATOM 183 OE1 GLN A 12 13.031 25.685 -4.148 1.00 53.43 O ATOM 184 NE2 GLN A 12 14.394 27.217 -5.064 1.00 24.53 N ATOM 0 H GLN A 12 10.658 25.283 -3.093 1.00 50.01 H new ATOM 0 HA GLN A 12 10.117 28.120 -3.495 1.00 30.43 H new ATOM 0 HB2 GLN A 12 10.893 25.750 -5.171 1.00 31.22 H new ATOM 0 HB3 GLN A 12 10.071 27.079 -5.964 1.00 31.22 H new ATOM 0 HG2 GLN A 12 12.159 27.907 -6.224 1.00 1.52 H new ATOM 0 HG3 GLN A 12 11.946 28.473 -4.579 1.00 1.52 H new ATOM 0 HE21 GLN A 12 14.481 28.099 -5.570 1.00 24.53 H new ATOM 0 HE22 GLN A 12 15.230 26.699 -4.794 1.00 24.53 H new ATOM 193 N LYS A 13 7.862 25.801 -3.796 1.00 70.43 N ATOM 194 CA LYS A 13 6.440 25.550 -4.001 1.00 63.12 C ATOM 195 C LYS A 13 5.608 26.213 -2.908 1.00 71.51 C ATOM 196 O LYS A 13 4.538 26.761 -3.176 1.00 25.44 O ATOM 197 CB LYS A 13 6.165 24.045 -4.025 1.00 20.31 C ATOM 198 CG LYS A 13 6.593 23.328 -2.756 1.00 13.22 C ATOM 199 CD LYS A 13 5.431 23.161 -1.791 1.00 75.43 C ATOM 200 CE LYS A 13 4.582 21.950 -2.147 1.00 34.45 C ATOM 201 NZ LYS A 13 3.265 22.344 -2.719 1.00 72.02 N ATOM 0 H LYS A 13 8.380 25.008 -3.418 1.00 70.43 H new ATOM 0 HA LYS A 13 6.155 25.980 -4.961 1.00 63.12 H new ATOM 0 HB2 LYS A 13 5.099 23.881 -4.183 1.00 20.31 H new ATOM 0 HB3 LYS A 13 6.685 23.603 -4.875 1.00 20.31 H new ATOM 0 HG2 LYS A 13 7.000 22.349 -3.010 1.00 13.22 H new ATOM 0 HG3 LYS A 13 7.392 23.890 -2.271 1.00 13.22 H new ATOM 0 HD2 LYS A 13 5.812 23.054 -0.775 1.00 75.43 H new ATOM 0 HD3 LYS A 13 4.812 24.058 -1.806 1.00 75.43 H new ATOM 0 HE2 LYS A 13 5.118 21.329 -2.865 1.00 34.45 H new ATOM 0 HE3 LYS A 13 4.424 21.343 -1.256 1.00 34.45 H new ATOM 0 HZ1 LYS A 13 2.614 21.534 -2.681 1.00 72.02 H new ATOM 0 HZ2 LYS A 13 2.869 23.133 -2.169 1.00 72.02 H new ATOM 0 HZ3 LYS A 13 3.391 22.641 -3.708 1.00 72.02 H new ATOM 215 N ARG A 14 6.106 26.159 -1.677 1.00 41.52 N ATOM 216 CA ARG A 14 5.408 26.755 -0.544 1.00 60.12 C ATOM 217 C ARG A 14 5.209 28.253 -0.755 1.00 11.04 C ATOM 218 O ARG A 14 4.335 28.865 -0.140 1.00 3.34 O ATOM 219 CB ARG A 14 6.188 26.510 0.749 1.00 61.22 C ATOM 220 CG ARG A 14 5.553 27.148 1.973 1.00 3.14 C ATOM 221 CD ARG A 14 6.373 28.327 2.475 1.00 34.22 C ATOM 222 NE ARG A 14 5.535 29.481 2.790 1.00 42.33 N ATOM 223 CZ ARG A 14 4.685 29.516 3.810 1.00 52.35 C ATOM 224 NH1 ARG A 14 4.560 28.466 4.610 1.00 43.35 N ATOM 225 NH2 ARG A 14 3.957 30.603 4.031 1.00 0.52 N ATOM 0 H ARG A 14 6.990 25.709 -1.439 1.00 41.52 H new ATOM 0 HA ARG A 14 4.428 26.284 -0.464 1.00 60.12 H new ATOM 0 HB2 ARG A 14 6.275 25.436 0.913 1.00 61.22 H new ATOM 0 HB3 ARG A 14 7.200 26.897 0.632 1.00 61.22 H new ATOM 0 HG2 ARG A 14 4.545 27.482 1.729 1.00 3.14 H new ATOM 0 HG3 ARG A 14 5.459 26.405 2.765 1.00 3.14 H new ATOM 0 HD2 ARG A 14 6.929 28.029 3.364 1.00 34.22 H new ATOM 0 HD3 ARG A 14 7.106 28.607 1.719 1.00 34.22 H new ATOM 0 HE ARG A 14 5.606 30.306 2.194 1.00 42.33 H new ATOM 0 HH11 ARG A 14 5.117 27.628 4.443 1.00 43.35 H new ATOM 0 HH12 ARG A 14 3.906 28.496 5.392 1.00 43.35 H new ATOM 0 HH21 ARG A 14 4.050 31.412 3.417 1.00 0.52 H new ATOM 0 HH22 ARG A 14 3.304 30.629 4.814 1.00 0.52 H new ATOM 239 N ILE A 15 6.025 28.836 -1.626 1.00 52.41 N ATOM 240 CA ILE A 15 5.938 30.262 -1.917 1.00 74.14 C ATOM 241 C ILE A 15 4.904 30.539 -3.004 1.00 64.33 C ATOM 242 O ILE A 15 4.079 31.442 -2.874 1.00 73.24 O ATOM 243 CB ILE A 15 7.298 30.830 -2.362 1.00 24.12 C ATOM 244 CG1 ILE A 15 8.349 30.608 -1.272 1.00 12.25 C ATOM 245 CG2 ILE A 15 7.173 32.310 -2.691 1.00 14.05 C ATOM 246 CD1 ILE A 15 9.761 30.905 -1.724 1.00 63.42 C ATOM 0 H ILE A 15 6.754 28.343 -2.143 1.00 52.41 H new ATOM 0 HA ILE A 15 5.633 30.754 -0.994 1.00 74.14 H new ATOM 0 HB ILE A 15 7.617 30.304 -3.262 1.00 24.12 H new ATOM 0 HG12 ILE A 15 8.110 31.238 -0.415 1.00 12.25 H new ATOM 0 HG13 ILE A 15 8.295 29.574 -0.932 1.00 12.25 H new ATOM 0 HG21 ILE A 15 8.143 32.696 -3.004 1.00 14.05 H new ATOM 0 HG22 ILE A 15 6.452 32.444 -3.497 1.00 14.05 H new ATOM 0 HG23 ILE A 15 6.834 32.852 -1.808 1.00 14.05 H new ATOM 0 HD11 ILE A 15 10.452 30.726 -0.900 1.00 63.42 H new ATOM 0 HD12 ILE A 15 10.019 30.257 -2.562 1.00 63.42 H new ATOM 0 HD13 ILE A 15 9.831 31.947 -2.037 1.00 63.42 H new ATOM 258 N ALA A 16 4.956 29.754 -4.076 1.00 32.25 N ATOM 259 CA ALA A 16 4.022 29.911 -5.184 1.00 0.54 C ATOM 260 C ALA A 16 2.598 29.576 -4.754 1.00 21.34 C ATOM 261 O ALA A 16 1.631 30.020 -5.373 1.00 1.12 O ATOM 262 CB ALA A 16 4.442 29.037 -6.356 1.00 35.12 C ATOM 0 H ALA A 16 5.635 29.003 -4.200 1.00 32.25 H new ATOM 0 HA ALA A 16 4.042 30.955 -5.498 1.00 0.54 H new ATOM 0 HB1 ALA A 16 3.736 29.164 -7.176 1.00 35.12 H new ATOM 0 HB2 ALA A 16 5.439 29.327 -6.687 1.00 35.12 H new ATOM 0 HB3 ALA A 16 4.453 27.992 -6.045 1.00 35.12 H new ATOM 268 N TYR A 17 2.476 28.789 -3.690 1.00 63.24 N ATOM 269 CA TYR A 17 1.170 28.391 -3.180 1.00 31.13 C ATOM 270 C TYR A 17 0.707 29.334 -2.074 1.00 11.33 C ATOM 271 O TYR A 17 -0.490 29.481 -1.829 1.00 15.44 O ATOM 272 CB TYR A 17 1.220 26.956 -2.653 1.00 64.41 C ATOM 273 CG TYR A 17 0.035 26.115 -3.071 1.00 42.14 C ATOM 274 CD1 TYR A 17 -0.989 25.829 -2.177 1.00 23.03 C ATOM 275 CD2 TYR A 17 -0.060 25.606 -4.361 1.00 14.23 C ATOM 276 CE1 TYR A 17 -2.073 25.061 -2.554 1.00 72.11 C ATOM 277 CE2 TYR A 17 -1.142 24.839 -4.747 1.00 62.52 C ATOM 278 CZ TYR A 17 -2.145 24.568 -3.840 1.00 54.44 C ATOM 279 OH TYR A 17 -3.224 23.803 -4.221 1.00 64.12 O ATOM 0 H TYR A 17 3.266 28.415 -3.165 1.00 63.24 H new ATOM 0 HA TYR A 17 0.456 28.445 -4.002 1.00 31.13 H new ATOM 0 HB2 TYR A 17 2.135 26.480 -3.006 1.00 64.41 H new ATOM 0 HB3 TYR A 17 1.272 26.979 -1.565 1.00 64.41 H new ATOM 0 HD1 TYR A 17 -0.936 26.214 -1.169 1.00 23.03 H new ATOM 0 HD2 TYR A 17 0.725 25.814 -5.073 1.00 14.23 H new ATOM 0 HE1 TYR A 17 -2.860 24.848 -1.846 1.00 72.11 H new ATOM 0 HE2 TYR A 17 -1.202 24.453 -5.754 1.00 62.52 H new ATOM 0 HH TYR A 17 -3.121 23.536 -5.158 1.00 64.12 H new ATOM 289 N SER A 18 1.665 29.972 -1.409 1.00 62.02 N ATOM 290 CA SER A 18 1.358 30.899 -0.327 1.00 12.42 C ATOM 291 C SER A 18 1.007 32.279 -0.876 1.00 72.34 C ATOM 292 O SER A 18 0.314 33.062 -0.225 1.00 61.21 O ATOM 293 CB SER A 18 2.544 31.007 0.633 1.00 0.33 C ATOM 294 OG SER A 18 2.291 31.959 1.652 1.00 13.11 O ATOM 0 H SER A 18 2.661 29.863 -1.601 1.00 62.02 H new ATOM 0 HA SER A 18 0.495 30.512 0.215 1.00 12.42 H new ATOM 0 HB2 SER A 18 2.742 30.034 1.082 1.00 0.33 H new ATOM 0 HB3 SER A 18 3.439 31.291 0.080 1.00 0.33 H new ATOM 0 HG SER A 18 3.106 32.474 1.828 1.00 13.11 H new ATOM 300 N LEU A 19 1.490 32.569 -2.079 1.00 53.43 N ATOM 301 CA LEU A 19 1.228 33.854 -2.719 1.00 0.32 C ATOM 302 C LEU A 19 -0.073 33.812 -3.514 1.00 61.31 C ATOM 303 O LEU A 19 -0.865 34.754 -3.480 1.00 11.31 O ATOM 304 CB LEU A 19 2.389 34.234 -3.639 1.00 5.21 C ATOM 305 CG LEU A 19 3.389 35.245 -3.075 1.00 63.35 C ATOM 306 CD1 LEU A 19 2.726 36.599 -2.879 1.00 41.11 C ATOM 307 CD2 LEU A 19 3.976 34.741 -1.765 1.00 35.23 C ATOM 0 H LEU A 19 2.065 31.932 -2.631 1.00 53.43 H new ATOM 0 HA LEU A 19 1.130 34.607 -1.937 1.00 0.32 H new ATOM 0 HB2 LEU A 19 2.931 33.325 -3.902 1.00 5.21 H new ATOM 0 HB3 LEU A 19 1.977 34.638 -4.564 1.00 5.21 H new ATOM 0 HG LEU A 19 4.202 35.362 -3.792 1.00 63.35 H new ATOM 0 HD11 LEU A 19 3.453 37.305 -2.477 1.00 41.11 H new ATOM 0 HD12 LEU A 19 2.356 36.965 -3.837 1.00 41.11 H new ATOM 0 HD13 LEU A 19 1.894 36.499 -2.182 1.00 41.11 H new ATOM 0 HD21 LEU A 19 4.685 35.473 -1.379 1.00 35.23 H new ATOM 0 HD22 LEU A 19 3.175 34.594 -1.040 1.00 35.23 H new ATOM 0 HD23 LEU A 19 4.489 33.795 -1.936 1.00 35.23 H new ATOM 319 N LEU A 20 -0.288 32.712 -4.228 1.00 0.21 N ATOM 320 CA LEU A 20 -1.495 32.545 -5.031 1.00 4.14 C ATOM 321 C LEU A 20 -2.676 32.131 -4.159 1.00 24.33 C ATOM 322 O LEU A 20 -3.796 31.979 -4.644 1.00 42.32 O ATOM 323 CB LEU A 20 -1.263 31.501 -6.124 1.00 44.35 C ATOM 324 CG LEU A 20 -1.706 31.896 -7.534 1.00 21.13 C ATOM 325 CD1 LEU A 20 -0.558 32.543 -8.293 1.00 21.40 C ATOM 326 CD2 LEU A 20 -2.230 30.682 -8.287 1.00 43.15 C ATOM 0 H LEU A 20 0.357 31.923 -4.267 1.00 0.21 H new ATOM 0 HA LEU A 20 -1.728 33.503 -5.496 1.00 4.14 H new ATOM 0 HB2 LEU A 20 -0.200 31.263 -6.152 1.00 44.35 H new ATOM 0 HB3 LEU A 20 -1.786 30.587 -5.843 1.00 44.35 H new ATOM 0 HG LEU A 20 -2.514 32.623 -7.451 1.00 21.13 H new ATOM 0 HD11 LEU A 20 -0.892 32.817 -9.294 1.00 21.40 H new ATOM 0 HD12 LEU A 20 -0.229 33.437 -7.763 1.00 21.40 H new ATOM 0 HD13 LEU A 20 0.271 31.840 -8.367 1.00 21.40 H new ATOM 0 HD21 LEU A 20 -2.541 30.981 -9.288 1.00 43.15 H new ATOM 0 HD22 LEU A 20 -1.443 29.932 -8.360 1.00 43.15 H new ATOM 0 HD23 LEU A 20 -3.082 30.262 -7.753 1.00 43.15 H new ATOM 338 N GLY A 21 -2.417 31.951 -2.867 1.00 23.31 N ATOM 339 CA GLY A 21 -3.468 31.558 -1.947 1.00 74.24 C ATOM 340 C GLY A 21 -3.918 32.700 -1.058 1.00 51.35 C ATOM 341 O GLY A 21 -5.003 32.654 -0.476 1.00 45.11 O ATOM 0 H GLY A 21 -1.498 32.070 -2.441 1.00 23.31 H new ATOM 0 HA2 GLY A 21 -4.321 31.185 -2.513 1.00 74.24 H new ATOM 0 HA3 GLY A 21 -3.114 30.736 -1.325 1.00 74.24 H new ATOM 345 N LEU A 22 -3.083 33.728 -0.951 1.00 54.25 N ATOM 346 CA LEU A 22 -3.400 34.888 -0.125 1.00 60.02 C ATOM 347 C LEU A 22 -3.537 36.144 -0.979 1.00 43.25 C ATOM 348 O LEU A 22 -4.216 37.097 -0.597 1.00 41.44 O ATOM 349 CB LEU A 22 -2.317 35.094 0.935 1.00 11.14 C ATOM 350 CG LEU A 22 -2.812 35.351 2.359 1.00 34.22 C ATOM 351 CD1 LEU A 22 -3.750 36.548 2.391 1.00 44.04 C ATOM 352 CD2 LEU A 22 -3.505 34.114 2.914 1.00 3.40 C ATOM 0 H LEU A 22 -2.182 33.782 -1.426 1.00 54.25 H new ATOM 0 HA LEU A 22 -4.354 34.702 0.369 1.00 60.02 H new ATOM 0 HB2 LEU A 22 -1.677 34.212 0.948 1.00 11.14 H new ATOM 0 HB3 LEU A 22 -1.694 35.935 0.631 1.00 11.14 H new ATOM 0 HG LEU A 22 -1.950 35.574 2.988 1.00 34.22 H new ATOM 0 HD11 LEU A 22 -4.092 36.715 3.412 1.00 44.04 H new ATOM 0 HD12 LEU A 22 -3.223 37.433 2.035 1.00 44.04 H new ATOM 0 HD13 LEU A 22 -4.609 36.355 1.748 1.00 44.04 H new ATOM 0 HD21 LEU A 22 -3.851 34.315 3.928 1.00 3.40 H new ATOM 0 HD22 LEU A 22 -4.357 33.861 2.283 1.00 3.40 H new ATOM 0 HD23 LEU A 22 -2.804 33.280 2.928 1.00 3.40 H new ATOM 364 N LYS A 23 -2.889 36.138 -2.139 1.00 45.13 N ATOM 365 CA LYS A 23 -2.940 37.275 -3.051 1.00 24.20 C ATOM 366 C LYS A 23 -3.927 37.019 -4.185 1.00 31.10 C ATOM 367 O LYS A 23 -4.109 37.861 -5.064 1.00 50.22 O ATOM 368 CB LYS A 23 -1.549 37.557 -3.625 1.00 54.41 C ATOM 369 CG LYS A 23 -1.179 39.030 -3.624 1.00 4.34 C ATOM 370 CD LYS A 23 -1.031 39.567 -2.210 1.00 32.23 C ATOM 371 CE LYS A 23 0.362 39.307 -1.657 1.00 71.13 C ATOM 372 NZ LYS A 23 0.967 40.538 -1.076 1.00 72.55 N ATOM 0 H LYS A 23 -2.322 35.358 -2.470 1.00 45.13 H new ATOM 0 HA LYS A 23 -3.278 38.145 -2.489 1.00 24.20 H new ATOM 0 HB2 LYS A 23 -0.808 37.004 -3.048 1.00 54.41 H new ATOM 0 HB3 LYS A 23 -1.503 37.180 -4.647 1.00 54.41 H new ATOM 0 HG2 LYS A 23 -0.245 39.172 -4.168 1.00 4.34 H new ATOM 0 HG3 LYS A 23 -1.945 39.599 -4.152 1.00 4.34 H new ATOM 0 HD2 LYS A 23 -1.232 40.638 -2.204 1.00 32.23 H new ATOM 0 HD3 LYS A 23 -1.773 39.100 -1.563 1.00 32.23 H new ATOM 0 HE2 LYS A 23 0.310 38.532 -0.892 1.00 71.13 H new ATOM 0 HE3 LYS A 23 1.004 38.928 -2.452 1.00 71.13 H new ATOM 0 HZ1 LYS A 23 1.916 40.319 -0.710 1.00 72.55 H new ATOM 0 HZ2 LYS A 23 1.040 41.269 -1.812 1.00 72.55 H new ATOM 0 HZ3 LYS A 23 0.368 40.886 -0.300 1.00 72.55 H new ATOM 386 N ASP A 24 -4.563 35.853 -4.158 1.00 22.23 N ATOM 387 CA ASP A 24 -5.534 35.487 -5.182 1.00 51.33 C ATOM 388 C ASP A 24 -6.908 35.244 -4.566 1.00 72.31 C ATOM 389 O ASP A 24 -7.934 35.495 -5.197 1.00 15.20 O ATOM 390 CB ASP A 24 -5.070 34.239 -5.933 1.00 64.44 C ATOM 391 CG ASP A 24 -5.353 34.319 -7.421 1.00 21.44 C ATOM 392 OD1 ASP A 24 -6.486 33.985 -7.828 1.00 25.30 O ATOM 393 OD2 ASP A 24 -4.443 34.716 -8.177 1.00 65.10 O ATOM 0 H ASP A 24 -4.423 35.145 -3.437 1.00 22.23 H new ATOM 0 HA ASP A 24 -5.613 36.316 -5.885 1.00 51.33 H new ATOM 0 HB2 ASP A 24 -4.000 34.101 -5.777 1.00 64.44 H new ATOM 0 HB3 ASP A 24 -5.568 33.363 -5.518 1.00 64.44 H new ATOM 398 N GLN A 25 -6.919 34.752 -3.331 1.00 63.24 N ATOM 399 CA GLN A 25 -8.167 34.473 -2.631 1.00 60.35 C ATOM 400 C GLN A 25 -8.535 35.619 -1.696 1.00 5.45 C ATOM 401 O GLN A 25 -9.253 35.428 -0.714 1.00 64.42 O ATOM 402 CB GLN A 25 -8.052 33.169 -1.839 1.00 44.14 C ATOM 403 CG GLN A 25 -8.363 31.928 -2.661 1.00 1.52 C ATOM 404 CD GLN A 25 -9.841 31.785 -2.964 1.00 53.21 C ATOM 405 OE1 GLN A 25 -10.636 31.443 -2.088 1.00 52.11 O ATOM 406 NE2 GLN A 25 -10.218 32.047 -4.210 1.00 75.01 N ATOM 0 H GLN A 25 -6.078 34.539 -2.795 1.00 63.24 H new ATOM 0 HA GLN A 25 -8.956 34.369 -3.376 1.00 60.35 H new ATOM 0 HB2 GLN A 25 -7.042 33.085 -1.438 1.00 44.14 H new ATOM 0 HB3 GLN A 25 -8.731 33.210 -0.987 1.00 44.14 H new ATOM 0 HG2 GLN A 25 -7.806 31.968 -3.597 1.00 1.52 H new ATOM 0 HG3 GLN A 25 -8.019 31.045 -2.123 1.00 1.52 H new ATOM 0 HE21 GLN A 25 -9.525 32.327 -4.904 1.00 75.01 H new ATOM 0 HE22 GLN A 25 -11.200 31.968 -4.473 1.00 75.01 H new ATOM 415 N VAL A 26 -8.037 36.812 -2.005 1.00 41.45 N ATOM 416 CA VAL A 26 -8.313 37.991 -1.193 1.00 35.35 C ATOM 417 C VAL A 26 -9.811 38.264 -1.113 1.00 11.31 C ATOM 418 O VAL A 26 -10.557 37.785 -1.965 1.00 52.24 O ATOM 419 CB VAL A 26 -7.604 39.238 -1.752 1.00 70.04 C ATOM 420 CG1 VAL A 26 -6.113 39.181 -1.459 1.00 4.13 C ATOM 421 CG2 VAL A 26 -7.857 39.368 -3.247 1.00 1.53 C ATOM 0 H VAL A 26 -7.440 36.988 -2.813 1.00 41.45 H new ATOM 0 HA VAL A 26 -7.930 37.783 -0.194 1.00 35.35 H new ATOM 0 HB VAL A 26 -8.013 40.120 -1.259 1.00 70.04 H new ATOM 0 HG11 VAL A 26 -5.629 40.071 -1.862 1.00 4.13 H new ATOM 0 HG12 VAL A 26 -5.955 39.138 -0.381 1.00 4.13 H new ATOM 0 HG13 VAL A 26 -5.685 38.293 -1.924 1.00 4.13 H new ATOM 0 HG21 VAL A 26 -7.349 40.255 -3.626 1.00 1.53 H new ATOM 0 HG22 VAL A 26 -7.476 38.484 -3.759 1.00 1.53 H new ATOM 0 HG23 VAL A 26 -8.928 39.458 -3.428 1.00 1.53 H new HETATM 431 N NH2 A 27 -10.214 39.021 -0.102 1.00 72.44 N TER 434 NH2 A 27