USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 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 1 GLY N :NH3+ -115:sc= 0.0926 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0355) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0157) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 70:sc= 0.924 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.481 0.160 -0.453 1.00 64.43 N ATOM 2 CA GLY A 1 2.176 -0.159 -1.687 1.00 4.11 C ATOM 3 C GLY A 1 1.230 -0.328 -2.859 1.00 12.53 C ATOM 4 O GLY A 1 0.035 -0.055 -2.744 1.00 35.14 O ATOM 0 H1 GLY A 1 1.749 1.115 -0.140 1.00 64.43 H new ATOM 0 H2 GLY A 1 0.454 0.124 -0.614 1.00 64.43 H new ATOM 0 H3 GLY A 1 1.741 -0.530 0.280 1.00 64.43 H new ATOM 0 HA2 GLY A 1 2.891 0.632 -1.913 1.00 4.11 H new ATOM 0 HA3 GLY A 1 2.748 -1.077 -1.551 1.00 4.11 H new ATOM 8 N ILE A 2 1.765 -0.776 -3.989 1.00 74.03 N ATOM 9 CA ILE A 2 0.959 -0.980 -5.187 1.00 12.42 C ATOM 10 C ILE A 2 -0.166 -1.977 -4.930 1.00 2.23 C ATOM 11 O ILE A 2 -1.173 -1.988 -5.636 1.00 12.13 O ATOM 12 CB ILE A 2 1.816 -1.482 -6.364 1.00 1.05 C ATOM 13 CG1 ILE A 2 2.812 -0.403 -6.795 1.00 32.14 C ATOM 14 CG2 ILE A 2 0.928 -1.888 -7.530 1.00 42.34 C ATOM 15 CD1 ILE A 2 3.807 -0.878 -7.830 1.00 71.30 C ATOM 0 H ILE A 2 2.753 -1.005 -4.101 1.00 74.03 H new ATOM 0 HA ILE A 2 0.531 -0.012 -5.447 1.00 12.42 H new ATOM 0 HB ILE A 2 2.377 -2.358 -6.038 1.00 1.05 H new ATOM 0 HG12 ILE A 2 2.262 0.449 -7.196 1.00 32.14 H new ATOM 0 HG13 ILE A 2 3.354 -0.049 -5.918 1.00 32.14 H new ATOM 0 HG21 ILE A 2 1.548 -2.241 -8.354 1.00 42.34 H new ATOM 0 HG22 ILE A 2 0.256 -2.686 -7.215 1.00 42.34 H new ATOM 0 HG23 ILE A 2 0.343 -1.029 -7.858 1.00 42.34 H new ATOM 0 HD11 ILE A 2 4.481 -0.061 -8.088 1.00 71.30 H new ATOM 0 HD12 ILE A 2 4.383 -1.710 -7.426 1.00 71.30 H new ATOM 0 HD13 ILE A 2 3.275 -1.205 -8.723 1.00 71.30 H new ATOM 27 N GLY A 3 0.013 -2.813 -3.912 1.00 23.24 N ATOM 28 CA GLY A 3 -0.995 -3.802 -3.578 1.00 12.14 C ATOM 29 C GLY A 3 -2.380 -3.198 -3.453 1.00 71.45 C ATOM 30 O GLY A 3 -3.383 -3.874 -3.684 1.00 53.22 O ATOM 0 H GLY A 3 0.838 -2.823 -3.313 1.00 23.24 H new ATOM 0 HA2 GLY A 3 -1.008 -4.577 -4.345 1.00 12.14 H new ATOM 0 HA3 GLY A 3 -0.727 -4.287 -2.639 1.00 12.14 H new ATOM 34 N LYS A 4 -2.437 -1.923 -3.086 1.00 51.31 N ATOM 35 CA LYS A 4 -3.709 -1.227 -2.931 1.00 1.24 C ATOM 36 C LYS A 4 -4.185 -0.660 -4.264 1.00 54.21 C ATOM 37 O LYS A 4 -5.387 -0.556 -4.512 1.00 1.21 O ATOM 38 CB LYS A 4 -3.575 -0.100 -1.904 1.00 0.02 C ATOM 39 CG LYS A 4 -2.554 0.956 -2.290 1.00 10.33 C ATOM 40 CD LYS A 4 -3.200 2.322 -2.454 1.00 45.01 C ATOM 41 CE LYS A 4 -2.901 3.226 -1.268 1.00 2.10 C ATOM 42 NZ LYS A 4 -4.127 3.905 -0.765 1.00 73.12 N ATOM 0 H LYS A 4 -1.616 -1.350 -2.890 1.00 51.31 H new ATOM 0 HA LYS A 4 -4.448 -1.947 -2.578 1.00 1.24 H new ATOM 0 HB2 LYS A 4 -4.546 0.377 -1.771 1.00 0.02 H new ATOM 0 HB3 LYS A 4 -3.296 -0.528 -0.941 1.00 0.02 H new ATOM 0 HG2 LYS A 4 -1.777 1.009 -1.527 1.00 10.33 H new ATOM 0 HG3 LYS A 4 -2.066 0.669 -3.222 1.00 10.33 H new ATOM 0 HD2 LYS A 4 -2.838 2.789 -3.370 1.00 45.01 H new ATOM 0 HD3 LYS A 4 -4.278 2.205 -2.561 1.00 45.01 H new ATOM 0 HE2 LYS A 4 -2.457 2.637 -0.465 1.00 2.10 H new ATOM 0 HE3 LYS A 4 -2.164 3.975 -1.559 1.00 2.10 H new ATOM 0 HZ1 LYS A 4 -3.881 4.512 0.043 1.00 73.12 H new ATOM 0 HZ2 LYS A 4 -4.537 4.487 -1.523 1.00 73.12 H new ATOM 0 HZ3 LYS A 4 -4.820 3.191 -0.463 1.00 73.12 H new ATOM 56 N PHE A 5 -3.236 -0.296 -5.120 1.00 54.21 N ATOM 57 CA PHE A 5 -3.560 0.260 -6.429 1.00 3.11 C ATOM 58 C PHE A 5 -4.188 -0.799 -7.330 1.00 33.14 C ATOM 59 O PHE A 5 -5.145 -0.525 -8.056 1.00 2.03 O ATOM 60 CB PHE A 5 -2.302 0.827 -7.091 1.00 1.14 C ATOM 61 CG PHE A 5 -2.580 1.578 -8.361 1.00 63.14 C ATOM 62 CD1 PHE A 5 -3.849 2.063 -8.632 1.00 1.44 C ATOM 63 CD2 PHE A 5 -1.571 1.798 -9.286 1.00 75.21 C ATOM 64 CE1 PHE A 5 -4.108 2.755 -9.800 1.00 42.00 C ATOM 65 CE2 PHE A 5 -1.824 2.489 -10.456 1.00 13.01 C ATOM 66 CZ PHE A 5 -3.094 2.967 -10.714 1.00 12.22 C ATOM 0 H PHE A 5 -2.237 -0.376 -4.931 1.00 54.21 H new ATOM 0 HA PHE A 5 -4.282 1.064 -6.286 1.00 3.11 H new ATOM 0 HB2 PHE A 5 -1.799 1.491 -6.388 1.00 1.14 H new ATOM 0 HB3 PHE A 5 -1.614 0.009 -7.305 1.00 1.14 H new ATOM 0 HD1 PHE A 5 -4.646 1.898 -7.922 1.00 1.44 H new ATOM 0 HD2 PHE A 5 -0.576 1.425 -9.090 1.00 75.21 H new ATOM 0 HE1 PHE A 5 -5.102 3.129 -9.998 1.00 42.00 H new ATOM 0 HE2 PHE A 5 -1.029 2.655 -11.168 1.00 13.01 H new ATOM 0 HZ PHE A 5 -3.294 3.505 -11.629 1.00 12.22 H new ATOM 76 N LEU A 6 -3.644 -2.010 -7.278 1.00 0.25 N ATOM 77 CA LEU A 6 -4.150 -3.112 -8.089 1.00 11.35 C ATOM 78 C LEU A 6 -5.431 -3.684 -7.491 1.00 33.13 C ATOM 79 O LEU A 6 -6.340 -4.090 -8.215 1.00 54.02 O ATOM 80 CB LEU A 6 -3.093 -4.211 -8.207 1.00 33.33 C ATOM 81 CG LEU A 6 -3.207 -5.123 -9.429 1.00 32.11 C ATOM 82 CD1 LEU A 6 -4.477 -5.958 -9.356 1.00 5.51 C ATOM 83 CD2 LEU A 6 -3.179 -4.303 -10.711 1.00 23.25 C ATOM 0 H LEU A 6 -2.852 -2.254 -6.683 1.00 0.25 H new ATOM 0 HA LEU A 6 -4.376 -2.726 -9.083 1.00 11.35 H new ATOM 0 HB2 LEU A 6 -2.109 -3.742 -8.219 1.00 33.33 H new ATOM 0 HB3 LEU A 6 -3.140 -4.830 -7.311 1.00 33.33 H new ATOM 0 HG LEU A 6 -2.352 -5.799 -9.435 1.00 32.11 H new ATOM 0 HD11 LEU A 6 -4.541 -6.601 -10.234 1.00 5.51 H new ATOM 0 HD12 LEU A 6 -4.457 -6.573 -8.457 1.00 5.51 H new ATOM 0 HD13 LEU A 6 -5.345 -5.299 -9.325 1.00 5.51 H new ATOM 0 HD21 LEU A 6 -3.261 -4.968 -11.570 1.00 23.25 H new ATOM 0 HD22 LEU A 6 -4.014 -3.603 -10.713 1.00 23.25 H new ATOM 0 HD23 LEU A 6 -2.242 -3.750 -10.769 1.00 23.25 H new ATOM 95 N LYS A 7 -5.498 -3.712 -6.164 1.00 10.00 N ATOM 96 CA LYS A 7 -6.669 -4.231 -5.467 1.00 2.10 C ATOM 97 C LYS A 7 -7.829 -3.244 -5.543 1.00 12.31 C ATOM 98 O LYS A 7 -8.985 -3.639 -5.695 1.00 53.21 O ATOM 99 CB LYS A 7 -6.329 -4.523 -4.004 1.00 21.23 C ATOM 100 CG LYS A 7 -7.523 -4.973 -3.180 1.00 71.10 C ATOM 101 CD LYS A 7 -7.944 -3.909 -2.181 1.00 12.41 C ATOM 102 CE LYS A 7 -6.939 -3.780 -1.046 1.00 71.15 C ATOM 103 NZ LYS A 7 -7.035 -4.917 -0.089 1.00 50.22 N ATOM 0 H LYS A 7 -4.754 -3.381 -5.549 1.00 10.00 H new ATOM 0 HA LYS A 7 -6.971 -5.157 -5.956 1.00 2.10 H new ATOM 0 HB2 LYS A 7 -5.560 -5.295 -3.965 1.00 21.23 H new ATOM 0 HB3 LYS A 7 -5.904 -3.627 -3.553 1.00 21.23 H new ATOM 0 HG2 LYS A 7 -8.358 -5.202 -3.842 1.00 71.10 H new ATOM 0 HG3 LYS A 7 -7.275 -5.893 -2.650 1.00 71.10 H new ATOM 0 HD2 LYS A 7 -8.045 -2.950 -2.690 1.00 12.41 H new ATOM 0 HD3 LYS A 7 -8.924 -4.158 -1.774 1.00 12.41 H new ATOM 0 HE2 LYS A 7 -5.930 -3.735 -1.457 1.00 71.15 H new ATOM 0 HE3 LYS A 7 -7.109 -2.843 -0.515 1.00 71.15 H new ATOM 0 HZ1 LYS A 7 -6.433 -4.727 0.738 1.00 50.22 H new ATOM 0 HZ2 LYS A 7 -8.022 -5.029 0.220 1.00 50.22 H new ATOM 0 HZ3 LYS A 7 -6.717 -5.791 -0.555 1.00 50.22 H new ATOM 117 N LYS A 8 -7.513 -1.957 -5.437 1.00 75.43 N ATOM 118 CA LYS A 8 -8.529 -0.913 -5.497 1.00 3.52 C ATOM 119 C LYS A 8 -8.898 -0.594 -6.942 1.00 62.11 C ATOM 120 O LYS A 8 -9.965 -0.044 -7.213 1.00 63.13 O ATOM 121 CB LYS A 8 -8.029 0.353 -4.796 1.00 71.01 C ATOM 122 CG LYS A 8 -9.039 1.488 -4.797 1.00 20.41 C ATOM 123 CD LYS A 8 -10.428 0.998 -4.425 1.00 74.31 C ATOM 124 CE LYS A 8 -10.417 0.233 -3.110 1.00 44.32 C ATOM 125 NZ LYS A 8 -10.033 1.105 -1.965 1.00 55.13 N ATOM 0 H LYS A 8 -6.561 -1.613 -5.309 1.00 75.43 H new ATOM 0 HA LYS A 8 -9.420 -1.278 -4.986 1.00 3.52 H new ATOM 0 HB2 LYS A 8 -7.770 0.109 -3.766 1.00 71.01 H new ATOM 0 HB3 LYS A 8 -7.115 0.691 -5.283 1.00 71.01 H new ATOM 0 HG2 LYS A 8 -8.723 2.258 -4.093 1.00 20.41 H new ATOM 0 HG3 LYS A 8 -9.067 1.950 -5.784 1.00 20.41 H new ATOM 0 HD2 LYS A 8 -11.106 1.848 -4.347 1.00 74.31 H new ATOM 0 HD3 LYS A 8 -10.812 0.356 -5.217 1.00 74.31 H new ATOM 0 HE2 LYS A 8 -11.404 -0.191 -2.928 1.00 44.32 H new ATOM 0 HE3 LYS A 8 -9.719 -0.602 -3.181 1.00 44.32 H new ATOM 0 HZ1 LYS A 8 -10.070 0.556 -1.083 1.00 55.13 H new ATOM 0 HZ2 LYS A 8 -9.067 1.463 -2.110 1.00 55.13 H new ATOM 0 HZ3 LYS A 8 -10.693 1.906 -1.902 1.00 55.13 H new ATOM 139 N ALA A 9 -8.009 -0.945 -7.866 1.00 10.40 N ATOM 140 CA ALA A 9 -8.244 -0.699 -9.284 1.00 25.25 C ATOM 141 C ALA A 9 -9.522 -1.384 -9.755 1.00 50.41 C ATOM 142 O ALA A 9 -10.072 -1.041 -10.802 1.00 33.21 O ATOM 143 CB ALA A 9 -7.054 -1.174 -10.105 1.00 73.32 C ATOM 0 H ALA A 9 -7.120 -1.400 -7.658 1.00 10.40 H new ATOM 0 HA ALA A 9 -8.365 0.375 -9.427 1.00 25.25 H new ATOM 0 HB1 ALA A 9 -7.242 -0.985 -11.162 1.00 73.32 H new ATOM 0 HB2 ALA A 9 -6.159 -0.635 -9.794 1.00 73.32 H new ATOM 0 HB3 ALA A 9 -6.907 -2.243 -9.948 1.00 73.32 H new ATOM 149 N LYS A 10 -9.990 -2.353 -8.977 1.00 32.24 N ATOM 150 CA LYS A 10 -11.205 -3.086 -9.313 1.00 64.45 C ATOM 151 C LYS A 10 -12.287 -2.141 -9.824 1.00 13.25 C ATOM 152 O LYS A 10 -12.746 -2.261 -10.960 1.00 10.52 O ATOM 153 CB LYS A 10 -11.717 -3.854 -8.093 1.00 2.04 C ATOM 154 CG LYS A 10 -11.795 -5.356 -8.307 1.00 2.41 C ATOM 155 CD LYS A 10 -12.576 -5.700 -9.564 1.00 42.31 C ATOM 156 CE LYS A 10 -13.153 -7.105 -9.494 1.00 71.15 C ATOM 157 NZ LYS A 10 -13.496 -7.631 -10.845 1.00 21.53 N ATOM 0 H LYS A 10 -9.546 -2.650 -8.108 1.00 32.24 H new ATOM 0 HA LYS A 10 -10.964 -3.795 -10.105 1.00 64.45 H new ATOM 0 HB2 LYS A 10 -11.063 -3.650 -7.245 1.00 2.04 H new ATOM 0 HB3 LYS A 10 -12.707 -3.481 -7.829 1.00 2.04 H new ATOM 0 HG2 LYS A 10 -10.788 -5.767 -8.379 1.00 2.41 H new ATOM 0 HG3 LYS A 10 -12.269 -5.823 -7.444 1.00 2.41 H new ATOM 0 HD2 LYS A 10 -13.383 -4.980 -9.701 1.00 42.31 H new ATOM 0 HD3 LYS A 10 -11.924 -5.616 -10.433 1.00 42.31 H new ATOM 0 HE2 LYS A 10 -12.433 -7.770 -9.017 1.00 71.15 H new ATOM 0 HE3 LYS A 10 -14.046 -7.100 -8.868 1.00 71.15 H new ATOM 0 HZ1 LYS A 10 -13.886 -8.591 -10.755 1.00 21.53 H new ATOM 0 HZ2 LYS A 10 -14.202 -7.010 -11.290 1.00 21.53 H new ATOM 0 HZ3 LYS A 10 -12.639 -7.659 -11.434 1.00 21.53 H new ATOM 171 N LYS A 11 -12.691 -1.199 -8.977 1.00 70.51 N ATOM 172 CA LYS A 11 -13.718 -0.231 -9.342 1.00 42.23 C ATOM 173 C LYS A 11 -13.176 1.193 -9.261 1.00 70.13 C ATOM 174 O LYS A 11 -12.830 1.794 -10.277 1.00 51.41 O ATOM 175 CB LYS A 11 -14.935 -0.377 -8.427 1.00 32.43 C ATOM 176 CG LYS A 11 -15.961 -1.377 -8.934 1.00 4.45 C ATOM 177 CD LYS A 11 -15.610 -2.795 -8.517 1.00 32.21 C ATOM 178 CE LYS A 11 -15.771 -2.991 -7.017 1.00 61.52 C ATOM 179 NZ LYS A 11 -15.913 -4.430 -6.658 1.00 41.30 N ATOM 0 H LYS A 11 -12.322 -1.086 -8.033 1.00 70.51 H new ATOM 0 HA LYS A 11 -14.019 -0.429 -10.371 1.00 42.23 H new ATOM 0 HB2 LYS A 11 -14.600 -0.684 -7.436 1.00 32.43 H new ATOM 0 HB3 LYS A 11 -15.413 0.596 -8.314 1.00 32.43 H new ATOM 0 HG2 LYS A 11 -16.946 -1.116 -8.548 1.00 4.45 H new ATOM 0 HG3 LYS A 11 -16.020 -1.320 -10.021 1.00 4.45 H new ATOM 0 HD2 LYS A 11 -16.249 -3.500 -9.048 1.00 32.21 H new ATOM 0 HD3 LYS A 11 -14.583 -3.017 -8.806 1.00 32.21 H new ATOM 0 HE2 LYS A 11 -14.907 -2.571 -6.501 1.00 61.52 H new ATOM 0 HE3 LYS A 11 -16.647 -2.442 -6.671 1.00 61.52 H new ATOM 0 HZ1 LYS A 11 -16.020 -4.522 -5.628 1.00 41.30 H new ATOM 0 HZ2 LYS A 11 -16.752 -4.824 -7.130 1.00 41.30 H new ATOM 0 HZ3 LYS A 11 -15.066 -4.950 -6.965 1.00 41.30 H new ATOM 193 N GLY A 12 -13.104 1.726 -8.045 1.00 61.32 N ATOM 194 CA GLY A 12 -12.602 3.074 -7.855 1.00 21.14 C ATOM 195 C GLY A 12 -11.101 3.165 -8.042 1.00 5.51 C ATOM 196 O GLY A 12 -10.350 3.234 -7.068 1.00 51.00 O ATOM 0 H GLY A 12 -13.384 1.248 -7.188 1.00 61.32 H new ATOM 0 HA2 GLY A 12 -13.094 3.744 -8.560 1.00 21.14 H new ATOM 0 HA3 GLY A 12 -12.862 3.417 -6.854 1.00 21.14 H new ATOM 200 N ILE A 13 -10.661 3.165 -9.296 1.00 32.11 N ATOM 201 CA ILE A 13 -9.240 3.248 -9.607 1.00 24.13 C ATOM 202 C ILE A 13 -8.814 4.691 -9.855 1.00 14.23 C ATOM 203 O ILE A 13 -7.701 5.088 -9.515 1.00 2.51 O ATOM 204 CB ILE A 13 -8.883 2.400 -10.842 1.00 40.10 C ATOM 205 CG1 ILE A 13 -7.370 2.189 -10.923 1.00 43.34 C ATOM 206 CG2 ILE A 13 -9.399 3.066 -12.109 1.00 14.14 C ATOM 207 CD1 ILE A 13 -6.691 3.073 -11.947 1.00 22.53 C ATOM 0 H ILE A 13 -11.269 3.108 -10.113 1.00 32.11 H new ATOM 0 HA ILE A 13 -8.705 2.858 -8.741 1.00 24.13 H new ATOM 0 HB ILE A 13 -9.362 1.426 -10.746 1.00 40.10 H new ATOM 0 HG12 ILE A 13 -6.932 2.379 -9.943 1.00 43.34 H new ATOM 0 HG13 ILE A 13 -7.169 1.145 -11.165 1.00 43.34 H new ATOM 0 HG21 ILE A 13 -9.139 2.455 -12.973 1.00 14.14 H new ATOM 0 HG22 ILE A 13 -10.483 3.169 -12.050 1.00 14.14 H new ATOM 0 HG23 ILE A 13 -8.946 4.052 -12.212 1.00 14.14 H new ATOM 0 HD11 ILE A 13 -5.620 2.870 -11.950 1.00 22.53 H new ATOM 0 HD12 ILE A 13 -7.102 2.867 -12.935 1.00 22.53 H new ATOM 0 HD13 ILE A 13 -6.861 4.120 -11.694 1.00 22.53 H new ATOM 219 N GLY A 14 -9.711 5.473 -10.449 1.00 12.04 N ATOM 220 CA GLY A 14 -9.411 6.865 -10.731 1.00 31.44 C ATOM 221 C GLY A 14 -8.904 7.607 -9.510 1.00 51.23 C ATOM 222 O GLY A 14 -8.281 8.662 -9.631 1.00 74.45 O ATOM 0 H GLY A 14 -10.640 5.167 -10.740 1.00 12.04 H new ATOM 0 HA2 GLY A 14 -8.663 6.919 -11.522 1.00 31.44 H new ATOM 0 HA3 GLY A 14 -10.308 7.358 -11.106 1.00 31.44 H new ATOM 226 N ALA A 15 -9.172 7.057 -8.331 1.00 34.32 N ATOM 227 CA ALA A 15 -8.739 7.674 -7.083 1.00 64.34 C ATOM 228 C ALA A 15 -7.295 7.304 -6.761 1.00 21.41 C ATOM 229 O ALA A 15 -6.483 8.165 -6.425 1.00 3.45 O ATOM 230 CB ALA A 15 -9.658 7.262 -5.943 1.00 53.33 C ATOM 0 H ALA A 15 -9.687 6.185 -8.213 1.00 34.32 H new ATOM 0 HA ALA A 15 -8.792 8.756 -7.204 1.00 64.34 H new ATOM 0 HB1 ALA A 15 -9.322 7.730 -5.018 1.00 53.33 H new ATOM 0 HB2 ALA A 15 -10.677 7.582 -6.163 1.00 53.33 H new ATOM 0 HB3 ALA A 15 -9.635 6.178 -5.830 1.00 53.33 H new ATOM 236 N VAL A 16 -6.982 6.016 -6.865 1.00 24.12 N ATOM 237 CA VAL A 16 -5.635 5.532 -6.584 1.00 72.34 C ATOM 238 C VAL A 16 -4.647 6.013 -7.641 1.00 1.34 C ATOM 239 O VAL A 16 -3.608 6.592 -7.317 1.00 75.44 O ATOM 240 CB VAL A 16 -5.594 3.993 -6.522 1.00 3.31 C ATOM 241 CG1 VAL A 16 -4.363 3.523 -5.762 1.00 61.42 C ATOM 242 CG2 VAL A 16 -6.864 3.452 -5.883 1.00 61.04 C ATOM 0 H VAL A 16 -7.642 5.289 -7.142 1.00 24.12 H new ATOM 0 HA VAL A 16 -5.349 5.936 -5.613 1.00 72.34 H new ATOM 0 HB VAL A 16 -5.534 3.606 -7.539 1.00 3.31 H new ATOM 0 HG11 VAL A 16 -4.350 2.434 -5.728 1.00 61.42 H new ATOM 0 HG12 VAL A 16 -3.465 3.881 -6.266 1.00 61.42 H new ATOM 0 HG13 VAL A 16 -4.390 3.917 -4.746 1.00 61.42 H new ATOM 0 HG21 VAL A 16 -6.818 2.364 -5.847 1.00 61.04 H new ATOM 0 HG22 VAL A 16 -6.958 3.845 -4.871 1.00 61.04 H new ATOM 0 HG23 VAL A 16 -7.728 3.760 -6.473 1.00 61.04 H new ATOM 252 N LEU A 17 -4.976 5.772 -8.905 1.00 33.23 N ATOM 253 CA LEU A 17 -4.118 6.182 -10.011 1.00 23.53 C ATOM 254 C LEU A 17 -3.903 7.692 -10.003 1.00 22.43 C ATOM 255 O LEU A 17 -2.860 8.184 -10.433 1.00 64.34 O ATOM 256 CB LEU A 17 -4.729 5.749 -11.344 1.00 55.14 C ATOM 257 CG LEU A 17 -3.967 6.171 -12.601 1.00 12.52 C ATOM 258 CD1 LEU A 17 -2.475 5.939 -12.423 1.00 42.22 C ATOM 259 CD2 LEU A 17 -4.485 5.418 -13.817 1.00 70.03 C ATOM 0 H LEU A 17 -5.831 5.295 -9.190 1.00 33.23 H new ATOM 0 HA LEU A 17 -3.150 5.696 -9.887 1.00 23.53 H new ATOM 0 HB2 LEU A 17 -4.817 4.663 -11.344 1.00 55.14 H new ATOM 0 HB3 LEU A 17 -5.740 6.151 -11.405 1.00 55.14 H new ATOM 0 HG LEU A 17 -4.131 7.236 -12.762 1.00 12.52 H new ATOM 0 HD11 LEU A 17 -1.949 6.245 -13.327 1.00 42.22 H new ATOM 0 HD12 LEU A 17 -2.114 6.525 -11.577 1.00 42.22 H new ATOM 0 HD13 LEU A 17 -2.291 4.881 -12.237 1.00 42.22 H new ATOM 0 HD21 LEU A 17 -3.931 5.731 -14.702 1.00 70.03 H new ATOM 0 HD22 LEU A 17 -4.352 4.347 -13.666 1.00 70.03 H new ATOM 0 HD23 LEU A 17 -5.544 5.636 -13.956 1.00 70.03 H new ATOM 271 N LYS A 18 -4.896 8.423 -9.508 1.00 61.30 N ATOM 272 CA LYS A 18 -4.816 9.877 -9.440 1.00 24.03 C ATOM 273 C LYS A 18 -3.773 10.317 -8.417 1.00 62.11 C ATOM 274 O LYS A 18 -2.951 11.192 -8.691 1.00 21.44 O ATOM 275 CB LYS A 18 -6.181 10.467 -9.078 1.00 45.33 C ATOM 276 CG LYS A 18 -6.120 11.924 -8.654 1.00 40.42 C ATOM 277 CD LYS A 18 -5.481 12.791 -9.726 1.00 45.10 C ATOM 278 CE LYS A 18 -6.193 12.642 -11.061 1.00 52.55 C ATOM 279 NZ LYS A 18 -5.625 13.549 -12.097 1.00 63.34 N ATOM 0 H LYS A 18 -5.766 8.032 -9.148 1.00 61.30 H new ATOM 0 HA LYS A 18 -4.516 10.246 -10.421 1.00 24.03 H new ATOM 0 HB2 LYS A 18 -6.847 10.374 -9.936 1.00 45.33 H new ATOM 0 HB3 LYS A 18 -6.619 9.880 -8.270 1.00 45.33 H new ATOM 0 HG2 LYS A 18 -7.127 12.285 -8.445 1.00 40.42 H new ATOM 0 HG3 LYS A 18 -5.552 12.011 -7.728 1.00 40.42 H new ATOM 0 HD2 LYS A 18 -5.506 13.835 -9.414 1.00 45.10 H new ATOM 0 HD3 LYS A 18 -4.432 12.517 -9.839 1.00 45.10 H new ATOM 0 HE2 LYS A 18 -6.115 11.609 -11.401 1.00 52.55 H new ATOM 0 HE3 LYS A 18 -7.254 12.857 -10.933 1.00 52.55 H new ATOM 0 HZ1 LYS A 18 -6.137 13.417 -12.992 1.00 63.34 H new ATOM 0 HZ2 LYS A 18 -5.722 14.536 -11.785 1.00 63.34 H new ATOM 0 HZ3 LYS A 18 -4.619 13.328 -12.238 1.00 63.34 H new ATOM 293 N VAL A 19 -3.811 9.704 -7.238 1.00 71.22 N ATOM 294 CA VAL A 19 -2.868 10.030 -6.176 1.00 2.54 C ATOM 295 C VAL A 19 -1.511 9.381 -6.426 1.00 54.22 C ATOM 296 O VAL A 19 -0.469 9.946 -6.091 1.00 70.15 O ATOM 297 CB VAL A 19 -3.394 9.580 -4.800 1.00 1.01 C ATOM 298 CG1 VAL A 19 -4.644 10.362 -4.424 1.00 24.41 C ATOM 299 CG2 VAL A 19 -3.670 8.084 -4.799 1.00 54.24 C ATOM 0 H VAL A 19 -4.485 8.978 -6.995 1.00 71.22 H new ATOM 0 HA VAL A 19 -2.754 11.114 -6.177 1.00 2.54 H new ATOM 0 HB VAL A 19 -2.628 9.785 -4.052 1.00 1.01 H new ATOM 0 HG11 VAL A 19 -5.001 10.030 -3.449 1.00 24.41 H new ATOM 0 HG12 VAL A 19 -4.409 11.426 -4.382 1.00 24.41 H new ATOM 0 HG13 VAL A 19 -5.419 10.191 -5.171 1.00 24.41 H new ATOM 0 HG21 VAL A 19 -4.041 7.783 -3.819 1.00 54.24 H new ATOM 0 HG22 VAL A 19 -4.418 7.851 -5.557 1.00 54.24 H new ATOM 0 HG23 VAL A 19 -2.749 7.544 -5.020 1.00 54.24 H new ATOM 309 N LEU A 20 -1.531 8.192 -7.017 1.00 73.24 N ATOM 310 CA LEU A 20 -0.302 7.464 -7.314 1.00 52.33 C ATOM 311 C LEU A 20 0.626 8.299 -8.191 1.00 23.32 C ATOM 312 O LEU A 20 1.838 8.079 -8.216 1.00 51.34 O ATOM 313 CB LEU A 20 -0.625 6.140 -8.009 1.00 51.54 C ATOM 314 CG LEU A 20 -0.517 4.884 -7.144 1.00 53.32 C ATOM 315 CD1 LEU A 20 0.941 4.541 -6.880 1.00 54.52 C ATOM 316 CD2 LEU A 20 -1.268 5.073 -5.834 1.00 74.13 C ATOM 0 H LEU A 20 -2.385 7.711 -7.300 1.00 73.24 H new ATOM 0 HA LEU A 20 0.206 7.258 -6.372 1.00 52.33 H new ATOM 0 HB2 LEU A 20 -1.639 6.198 -8.405 1.00 51.54 H new ATOM 0 HB3 LEU A 20 0.044 6.028 -8.862 1.00 51.54 H new ATOM 0 HG LEU A 20 -0.972 4.054 -7.684 1.00 53.32 H new ATOM 0 HD11 LEU A 20 0.998 3.644 -6.263 1.00 54.52 H new ATOM 0 HD12 LEU A 20 1.450 4.362 -7.827 1.00 54.52 H new ATOM 0 HD13 LEU A 20 1.422 5.370 -6.361 1.00 54.52 H new ATOM 0 HD21 LEU A 20 -1.181 4.169 -5.231 1.00 74.13 H new ATOM 0 HD22 LEU A 20 -0.843 5.916 -5.289 1.00 74.13 H new ATOM 0 HD23 LEU A 20 -2.320 5.270 -6.043 1.00 74.13 H new ATOM 328 N THR A 21 0.051 9.259 -8.907 1.00 54.25 N ATOM 329 CA THR A 21 0.826 10.128 -9.784 1.00 71.43 C ATOM 330 C THR A 21 1.450 11.280 -9.005 1.00 74.03 C ATOM 331 O THR A 21 2.390 11.923 -9.473 1.00 25.52 O ATOM 332 CB THR A 21 -0.044 10.701 -10.919 1.00 3.10 C ATOM 333 OG1 THR A 21 -0.770 9.647 -11.561 1.00 23.35 O ATOM 334 CG2 THR A 21 0.814 11.429 -11.943 1.00 0.11 C ATOM 0 H THR A 21 -0.950 9.455 -8.897 1.00 54.25 H new ATOM 0 HA THR A 21 1.617 9.516 -10.217 1.00 71.43 H new ATOM 0 HB THR A 21 -0.746 11.412 -10.484 1.00 3.10 H new ATOM 0 HG1 THR A 21 -1.461 9.309 -10.954 1.00 23.35 H new ATOM 0 HG21 THR A 21 0.178 11.825 -12.735 1.00 0.11 H new ATOM 0 HG22 THR A 21 1.342 12.249 -11.458 1.00 0.11 H new ATOM 0 HG23 THR A 21 1.537 10.735 -12.371 1.00 0.11 H new ATOM 342 N THR A 22 0.920 11.537 -7.813 1.00 44.52 N ATOM 343 CA THR A 22 1.425 12.613 -6.969 1.00 51.12 C ATOM 344 C THR A 22 2.659 12.169 -6.192 1.00 41.42 C ATOM 345 O THR A 22 3.419 12.996 -5.690 1.00 12.42 O ATOM 346 CB THR A 22 0.353 13.097 -5.975 1.00 33.03 C ATOM 347 OG1 THR A 22 -0.839 13.464 -6.679 1.00 62.21 O ATOM 348 CG2 THR A 22 0.858 14.285 -5.170 1.00 30.34 C ATOM 0 H THR A 22 0.142 11.015 -7.411 1.00 44.52 H new ATOM 0 HA THR A 22 1.693 13.436 -7.632 1.00 51.12 H new ATOM 0 HB THR A 22 0.132 12.280 -5.288 1.00 33.03 H new ATOM 0 HG1 THR A 22 -1.516 13.769 -6.039 1.00 62.21 H new ATOM 0 HG21 THR A 22 0.084 14.609 -4.475 1.00 30.34 H new ATOM 0 HG22 THR A 22 1.748 13.994 -4.612 1.00 30.34 H new ATOM 0 HG23 THR A 22 1.105 15.104 -5.846 1.00 30.34 H new ATOM 356 N GLY A 23 2.854 10.857 -6.098 1.00 15.42 N ATOM 357 CA GLY A 23 3.998 10.327 -5.381 1.00 22.24 C ATOM 358 C GLY A 23 4.931 9.539 -6.279 1.00 33.32 C ATOM 359 O GLY A 23 6.093 9.316 -5.937 1.00 31.31 O ATOM 0 H GLY A 23 2.240 10.152 -6.506 1.00 15.42 H new ATOM 0 HA2 GLY A 23 4.548 11.149 -4.923 1.00 22.24 H new ATOM 0 HA3 GLY A 23 3.650 9.685 -4.571 1.00 22.24 H new ATOM 363 N LEU A 24 4.422 9.114 -7.430 1.00 51.11 N ATOM 364 CA LEU A 24 5.217 8.344 -8.380 1.00 40.24 C ATOM 365 C LEU A 24 5.422 9.123 -9.676 1.00 34.20 C ATOM 366 O LEU A 24 4.784 10.151 -9.901 1.00 43.42 O ATOM 367 CB LEU A 24 4.538 7.006 -8.678 1.00 13.31 C ATOM 368 CG LEU A 24 5.443 5.900 -9.222 1.00 13.32 C ATOM 369 CD1 LEU A 24 5.994 5.054 -8.085 1.00 34.13 C ATOM 370 CD2 LEU A 24 4.686 5.033 -10.217 1.00 35.44 C ATOM 0 H LEU A 24 3.462 9.290 -7.728 1.00 51.11 H new ATOM 0 HA LEU A 24 6.193 8.157 -7.932 1.00 40.24 H new ATOM 0 HB2 LEU A 24 4.070 6.647 -7.761 1.00 13.31 H new ATOM 0 HB3 LEU A 24 3.738 7.180 -9.397 1.00 13.31 H new ATOM 0 HG LEU A 24 6.282 6.365 -9.741 1.00 13.32 H new ATOM 0 HD11 LEU A 24 6.636 4.272 -8.491 1.00 34.13 H new ATOM 0 HD12 LEU A 24 6.573 5.684 -7.410 1.00 34.13 H new ATOM 0 HD13 LEU A 24 5.169 4.598 -7.538 1.00 34.13 H new ATOM 0 HD21 LEU A 24 5.345 4.251 -10.594 1.00 35.44 H new ATOM 0 HD22 LEU A 24 3.828 4.577 -9.723 1.00 35.44 H new ATOM 0 HD23 LEU A 24 4.342 5.649 -11.048 1.00 35.44 H new TER 382 LEU A 24