USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ 136:sc= 0.0119 (180deg=-0.0153) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.131 3.787 3.153 1.00 52.22 N ATOM 2 CA LYS A 1 -5.791 4.055 2.645 1.00 22.03 C ATOM 3 C LYS A 1 -5.620 3.494 1.237 1.00 10.01 C ATOM 4 O LYS A 1 -6.085 2.395 0.935 1.00 72.13 O ATOM 5 CB LYS A 1 -4.740 3.449 3.578 1.00 44.20 C ATOM 6 CG LYS A 1 -4.664 1.934 3.507 1.00 34.20 C ATOM 7 CD LYS A 1 -4.547 1.316 4.890 1.00 34.13 C ATOM 8 CE LYS A 1 -3.129 1.423 5.430 1.00 34.42 C ATOM 9 NZ LYS A 1 -3.054 1.046 6.869 1.00 61.21 N ATOM 0 H1 LYS A 1 -7.070 3.460 4.138 1.00 52.22 H new ATOM 0 H2 LYS A 1 -7.699 4.657 3.111 1.00 52.22 H new ATOM 0 H3 LYS A 1 -7.582 3.052 2.572 1.00 52.22 H new ATOM 0 HA LYS A 1 -5.654 5.136 2.605 1.00 22.03 H new ATOM 0 HB2 LYS A 1 -3.764 3.865 3.330 1.00 44.20 H new ATOM 0 HB3 LYS A 1 -4.962 3.745 4.603 1.00 44.20 H new ATOM 0 HG2 LYS A 1 -5.553 1.547 3.009 1.00 34.20 H new ATOM 0 HG3 LYS A 1 -3.806 1.640 2.902 1.00 34.20 H new ATOM 0 HD2 LYS A 1 -5.236 1.815 5.572 1.00 34.13 H new ATOM 0 HD3 LYS A 1 -4.843 0.268 4.848 1.00 34.13 H new ATOM 0 HE2 LYS A 1 -2.470 0.777 4.850 1.00 34.42 H new ATOM 0 HE3 LYS A 1 -2.768 2.443 5.303 1.00 34.42 H new ATOM 0 HZ1 LYS A 1 -2.072 1.132 7.200 1.00 61.21 H new ATOM 0 HZ2 LYS A 1 -3.663 1.679 7.426 1.00 61.21 H new ATOM 0 HZ3 LYS A 1 -3.375 0.064 6.988 1.00 61.21 H new ATOM 23 N LYS A 2 -4.949 4.255 0.379 1.00 1.14 N ATOM 24 CA LYS A 2 -4.714 3.834 -0.996 1.00 64.45 C ATOM 25 C LYS A 2 -3.654 4.707 -1.659 1.00 45.34 C ATOM 26 O LYS A 2 -3.368 5.813 -1.198 1.00 31.03 O ATOM 27 CB LYS A 2 -6.015 3.894 -1.800 1.00 2.13 C ATOM 28 CG LYS A 2 -6.115 2.828 -2.877 1.00 22.01 C ATOM 29 CD LYS A 2 -6.108 3.439 -4.268 1.00 60.43 C ATOM 30 CE LYS A 2 -6.862 2.569 -5.262 1.00 62.35 C ATOM 31 NZ LYS A 2 -8.227 3.096 -5.537 1.00 51.13 N ATOM 0 H LYS A 2 -4.558 5.168 0.613 1.00 1.14 H new ATOM 0 HA LYS A 2 -4.353 2.806 -0.977 1.00 64.45 H new ATOM 0 HB2 LYS A 2 -6.859 3.789 -1.118 1.00 2.13 H new ATOM 0 HB3 LYS A 2 -6.100 4.877 -2.264 1.00 2.13 H new ATOM 0 HG2 LYS A 2 -5.282 2.132 -2.780 1.00 22.01 H new ATOM 0 HG3 LYS A 2 -7.029 2.252 -2.736 1.00 22.01 H new ATOM 0 HD2 LYS A 2 -6.561 4.430 -4.234 1.00 60.43 H new ATOM 0 HD3 LYS A 2 -5.079 3.570 -4.604 1.00 60.43 H new ATOM 0 HE2 LYS A 2 -6.300 2.512 -6.194 1.00 62.35 H new ATOM 0 HE3 LYS A 2 -6.936 1.554 -4.872 1.00 62.35 H new ATOM 0 HZ1 LYS A 2 -8.708 2.475 -6.219 1.00 51.13 H new ATOM 0 HZ2 LYS A 2 -8.772 3.126 -4.652 1.00 51.13 H new ATOM 0 HZ3 LYS A 2 -8.156 4.055 -5.933 1.00 51.13 H new ATOM 45 N LEU A 3 -3.074 4.206 -2.744 1.00 71.44 N ATOM 46 CA LEU A 3 -2.046 4.941 -3.472 1.00 51.44 C ATOM 47 C LEU A 3 -2.656 6.100 -4.255 1.00 34.04 C ATOM 48 O LEU A 3 -3.610 5.917 -5.011 1.00 41.14 O ATOM 49 CB LEU A 3 -1.299 4.006 -4.425 1.00 30.25 C ATOM 50 CG LEU A 3 -0.749 2.720 -3.807 1.00 64.32 C ATOM 51 CD1 LEU A 3 -1.377 1.501 -4.465 1.00 24.33 C ATOM 52 CD2 LEU A 3 0.767 2.674 -3.933 1.00 3.13 C ATOM 0 H LEU A 3 -3.298 3.293 -3.139 1.00 71.44 H new ATOM 0 HA LEU A 3 -1.343 5.347 -2.745 1.00 51.44 H new ATOM 0 HB2 LEU A 3 -1.972 3.736 -5.239 1.00 30.25 H new ATOM 0 HB3 LEU A 3 -0.469 4.557 -4.867 1.00 30.25 H new ATOM 0 HG LEU A 3 -1.006 2.709 -2.748 1.00 64.32 H new ATOM 0 HD11 LEU A 3 -0.974 0.595 -4.013 1.00 24.33 H new ATOM 0 HD12 LEU A 3 -2.457 1.527 -4.324 1.00 24.33 H new ATOM 0 HD13 LEU A 3 -1.150 1.506 -5.531 1.00 24.33 H new ATOM 0 HD21 LEU A 3 1.141 1.752 -3.488 1.00 3.13 H new ATOM 0 HD22 LEU A 3 1.046 2.708 -4.986 1.00 3.13 H new ATOM 0 HD23 LEU A 3 1.201 3.529 -3.415 1.00 3.13 H new ATOM 64 N SER A 4 -2.099 7.292 -4.068 1.00 1.10 N ATOM 65 CA SER A 4 -2.589 8.481 -4.755 1.00 12.22 C ATOM 66 C SER A 4 -1.765 9.707 -4.374 1.00 42.22 C ATOM 67 O SER A 4 -0.949 10.189 -5.161 1.00 71.30 O ATOM 68 CB SER A 4 -4.063 8.719 -4.419 1.00 3.03 C ATOM 69 OG SER A 4 -4.488 9.995 -4.864 1.00 2.42 O ATOM 0 H SER A 4 -1.308 7.460 -3.446 1.00 1.10 H new ATOM 0 HA SER A 4 -2.490 8.317 -5.828 1.00 12.22 H new ATOM 0 HB2 SER A 4 -4.675 7.946 -4.884 1.00 3.03 H new ATOM 0 HB3 SER A 4 -4.211 8.638 -3.342 1.00 3.03 H new ATOM 0 HG SER A 4 -5.433 10.122 -4.639 1.00 2.42 H new ATOM 75 N ILE A 5 -1.984 10.207 -3.163 1.00 21.34 N ATOM 76 CA ILE A 5 -1.261 11.375 -2.677 1.00 12.55 C ATOM 77 C ILE A 5 -1.078 11.319 -1.164 1.00 20.43 C ATOM 78 O ILE A 5 -0.911 12.348 -0.509 1.00 65.21 O ATOM 79 CB ILE A 5 -1.989 12.681 -3.045 1.00 55.44 C ATOM 80 CG1 ILE A 5 -3.422 12.662 -2.508 1.00 22.44 C ATOM 81 CG2 ILE A 5 -1.987 12.881 -4.554 1.00 0.44 C ATOM 82 CD1 ILE A 5 -3.705 13.755 -1.502 1.00 3.43 C ATOM 0 H ILE A 5 -2.657 9.821 -2.500 1.00 21.34 H new ATOM 0 HA ILE A 5 -0.284 11.364 -3.160 1.00 12.55 H new ATOM 0 HB ILE A 5 -1.460 13.516 -2.585 1.00 55.44 H new ATOM 0 HG12 ILE A 5 -4.116 12.760 -3.343 1.00 22.44 H new ATOM 0 HG13 ILE A 5 -3.615 11.694 -2.045 1.00 22.44 H new ATOM 0 HG21 ILE A 5 -2.505 13.808 -4.799 1.00 0.44 H new ATOM 0 HG22 ILE A 5 -0.959 12.934 -4.913 1.00 0.44 H new ATOM 0 HG23 ILE A 5 -2.495 12.044 -5.033 1.00 0.44 H new ATOM 0 HD11 ILE A 5 -4.739 13.680 -1.165 1.00 3.43 H new ATOM 0 HD12 ILE A 5 -3.036 13.646 -0.648 1.00 3.43 H new ATOM 0 HD13 ILE A 5 -3.544 14.728 -1.967 1.00 3.43 H new ATOM 94 N TYR A 6 -1.109 10.109 -0.615 1.00 12.42 N ATOM 95 CA TYR A 6 -0.947 9.918 0.822 1.00 72.35 C ATOM 96 C TYR A 6 -0.393 8.529 1.127 1.00 50.42 C ATOM 97 O TYR A 6 -0.566 8.009 2.228 1.00 4.45 O ATOM 98 CB TYR A 6 -2.285 10.114 1.538 1.00 65.05 C ATOM 99 CG TYR A 6 -2.168 10.868 2.843 1.00 25.41 C ATOM 100 CD1 TYR A 6 -2.176 12.257 2.869 1.00 64.11 C ATOM 101 CD2 TYR A 6 -2.048 10.191 4.051 1.00 62.25 C ATOM 102 CE1 TYR A 6 -2.068 12.950 4.059 1.00 33.12 C ATOM 103 CE2 TYR A 6 -1.941 10.875 5.246 1.00 55.54 C ATOM 104 CZ TYR A 6 -1.952 12.255 5.245 1.00 60.32 C ATOM 105 OH TYR A 6 -1.845 12.940 6.433 1.00 2.41 O ATOM 0 H TYR A 6 -1.245 9.247 -1.143 1.00 12.42 H new ATOM 0 HA TYR A 6 -0.237 10.661 1.184 1.00 72.35 H new ATOM 0 HB2 TYR A 6 -2.966 10.651 0.878 1.00 65.05 H new ATOM 0 HB3 TYR A 6 -2.731 9.138 1.730 1.00 65.05 H new ATOM 0 HD1 TYR A 6 -2.268 12.804 1.943 1.00 64.11 H new ATOM 0 HD2 TYR A 6 -2.038 9.111 4.055 1.00 62.25 H new ATOM 0 HE1 TYR A 6 -2.074 14.030 4.061 1.00 33.12 H new ATOM 0 HE2 TYR A 6 -1.849 10.333 6.176 1.00 55.54 H new ATOM 0 HH TYR A 6 -1.772 12.302 7.173 1.00 2.41 H new ATOM 115 N GLU A 7 0.274 7.936 0.142 1.00 60.12 N ATOM 116 CA GLU A 7 0.854 6.608 0.305 1.00 73.15 C ATOM 117 C GLU A 7 1.967 6.372 -0.712 1.00 22.00 C ATOM 118 O GLU A 7 3.007 5.798 -0.388 1.00 32.14 O ATOM 119 CB GLU A 7 -0.226 5.534 0.154 1.00 64.15 C ATOM 120 CG GLU A 7 -0.990 5.255 1.437 1.00 74.05 C ATOM 121 CD GLU A 7 -1.324 3.786 1.609 1.00 73.10 C ATOM 122 OE1 GLU A 7 -1.718 3.145 0.612 1.00 3.30 O ATOM 123 OE2 GLU A 7 -1.192 3.277 2.742 1.00 44.12 O ATOM 0 H GLU A 7 0.426 8.353 -0.776 1.00 60.12 H new ATOM 0 HA GLU A 7 1.281 6.546 1.306 1.00 73.15 H new ATOM 0 HB2 GLU A 7 -0.930 5.845 -0.618 1.00 64.15 H new ATOM 0 HB3 GLU A 7 0.238 4.610 -0.191 1.00 64.15 H new ATOM 0 HG2 GLU A 7 -0.398 5.591 2.288 1.00 74.05 H new ATOM 0 HG3 GLU A 7 -1.912 5.836 1.440 1.00 74.05 H new ATOM 130 N ARG A 8 1.741 6.819 -1.943 1.00 72.30 N ATOM 131 CA ARG A 8 2.723 6.655 -3.008 1.00 1.02 C ATOM 132 C ARG A 8 3.888 7.624 -2.827 1.00 14.31 C ATOM 133 O ARG A 8 4.986 7.393 -3.333 1.00 52.31 O ATOM 134 CB ARG A 8 2.069 6.876 -4.373 1.00 13.32 C ATOM 135 CG ARG A 8 3.026 6.709 -5.541 1.00 60.05 C ATOM 136 CD ARG A 8 2.534 5.651 -6.517 1.00 43.53 C ATOM 137 NE ARG A 8 3.303 5.653 -7.759 1.00 61.21 N ATOM 138 CZ ARG A 8 3.094 4.797 -8.754 1.00 4.25 C ATOM 139 NH1 ARG A 8 2.146 3.877 -8.652 1.00 74.34 N ATOM 140 NH2 ARG A 8 3.836 4.862 -9.852 1.00 75.33 N ATOM 0 H ARG A 8 0.886 7.298 -2.227 1.00 72.30 H new ATOM 0 HA ARG A 8 3.109 5.637 -2.959 1.00 1.02 H new ATOM 0 HB2 ARG A 8 1.243 6.175 -4.488 1.00 13.32 H new ATOM 0 HB3 ARG A 8 1.643 7.879 -4.404 1.00 13.32 H new ATOM 0 HG2 ARG A 8 3.138 7.661 -6.060 1.00 60.05 H new ATOM 0 HG3 ARG A 8 4.012 6.431 -5.168 1.00 60.05 H new ATOM 0 HD2 ARG A 8 2.601 4.668 -6.051 1.00 43.53 H new ATOM 0 HD3 ARG A 8 1.482 5.826 -6.742 1.00 43.53 H new ATOM 0 HE ARG A 8 4.040 6.349 -7.869 1.00 61.21 H new ATOM 0 HH11 ARG A 8 1.575 3.825 -7.809 1.00 74.34 H new ATOM 0 HH12 ARG A 8 1.987 3.221 -9.417 1.00 74.34 H new ATOM 0 HH21 ARG A 8 4.567 5.569 -9.933 1.00 75.33 H new ATOM 0 HH22 ARG A 8 3.676 4.205 -10.616 1.00 75.33 H new ATOM 154 N VAL A 9 3.640 8.711 -2.102 1.00 75.41 N ATOM 155 CA VAL A 9 4.667 9.715 -1.854 1.00 31.14 C ATOM 156 C VAL A 9 5.484 9.370 -0.613 1.00 52.34 C ATOM 157 O VAL A 9 6.572 9.906 -0.406 1.00 11.32 O ATOM 158 CB VAL A 9 4.051 11.116 -1.677 1.00 23.44 C ATOM 159 CG1 VAL A 9 5.137 12.146 -1.403 1.00 72.54 C ATOM 160 CG2 VAL A 9 3.238 11.499 -2.904 1.00 21.32 C ATOM 0 H VAL A 9 2.736 8.918 -1.676 1.00 75.41 H new ATOM 0 HA VAL A 9 5.321 9.722 -2.726 1.00 31.14 H new ATOM 0 HB VAL A 9 3.380 11.094 -0.818 1.00 23.44 H new ATOM 0 HG11 VAL A 9 4.683 13.129 -1.281 1.00 72.54 H new ATOM 0 HG12 VAL A 9 5.672 11.877 -0.492 1.00 72.54 H new ATOM 0 HG13 VAL A 9 5.835 12.170 -2.240 1.00 72.54 H new ATOM 0 HG21 VAL A 9 2.810 12.491 -2.762 1.00 21.32 H new ATOM 0 HG22 VAL A 9 3.885 11.505 -3.782 1.00 21.32 H new ATOM 0 HG23 VAL A 9 2.436 10.775 -3.049 1.00 21.32 H new ATOM 170 N ALA A 10 4.951 8.472 0.208 1.00 24.51 N ATOM 171 CA ALA A 10 5.632 8.053 1.427 1.00 22.01 C ATOM 172 C ALA A 10 6.212 6.651 1.278 1.00 21.51 C ATOM 173 O ALA A 10 7.149 6.277 1.985 1.00 61.31 O ATOM 174 CB ALA A 10 4.677 8.108 2.610 1.00 4.45 C ATOM 0 H ALA A 10 4.050 8.020 0.052 1.00 24.51 H new ATOM 0 HA ALA A 10 6.457 8.742 1.608 1.00 22.01 H new ATOM 0 HB1 ALA A 10 5.199 7.793 3.514 1.00 4.45 H new ATOM 0 HB2 ALA A 10 4.314 9.128 2.738 1.00 4.45 H new ATOM 0 HB3 ALA A 10 3.833 7.443 2.427 1.00 4.45 H new ATOM 180 N LEU A 11 5.650 5.878 0.355 1.00 33.15 N ATOM 181 CA LEU A 11 6.111 4.515 0.114 1.00 11.10 C ATOM 182 C LEU A 11 7.262 4.499 -0.886 1.00 44.12 C ATOM 183 O LEU A 11 8.063 3.564 -0.912 1.00 71.03 O ATOM 184 CB LEU A 11 4.960 3.650 -0.402 1.00 53.13 C ATOM 185 CG LEU A 11 3.912 3.240 0.633 1.00 73.12 C ATOM 186 CD1 LEU A 11 2.720 2.583 -0.046 1.00 31.43 C ATOM 187 CD2 LEU A 11 4.521 2.305 1.667 1.00 23.03 C ATOM 0 H LEU A 11 4.874 6.172 -0.239 1.00 33.15 H new ATOM 0 HA LEU A 11 6.469 4.106 1.059 1.00 11.10 H new ATOM 0 HB2 LEU A 11 4.457 4.190 -1.204 1.00 53.13 H new ATOM 0 HB3 LEU A 11 5.381 2.746 -0.842 1.00 53.13 H new ATOM 0 HG LEU A 11 3.564 4.137 1.144 1.00 73.12 H new ATOM 0 HD11 LEU A 11 1.984 2.298 0.706 1.00 31.43 H new ATOM 0 HD12 LEU A 11 2.269 3.285 -0.747 1.00 31.43 H new ATOM 0 HD13 LEU A 11 3.052 1.695 -0.584 1.00 31.43 H new ATOM 0 HD21 LEU A 11 3.761 2.024 2.396 1.00 23.03 H new ATOM 0 HD22 LEU A 11 4.898 1.410 1.171 1.00 23.03 H new ATOM 0 HD23 LEU A 11 5.342 2.810 2.176 1.00 23.03 H new ATOM 199 N PHE A 12 7.341 5.541 -1.707 1.00 11.31 N ATOM 200 CA PHE A 12 8.395 5.648 -2.708 1.00 65.14 C ATOM 201 C PHE A 12 9.585 6.434 -2.164 1.00 70.52 C ATOM 202 O PHE A 12 10.717 6.255 -2.611 1.00 4.15 O ATOM 203 CB PHE A 12 7.860 6.322 -3.973 1.00 44.05 C ATOM 204 CG PHE A 12 7.035 5.410 -4.835 1.00 52.13 C ATOM 205 CD1 PHE A 12 5.880 4.826 -4.341 1.00 73.01 C ATOM 206 CD2 PHE A 12 7.414 5.137 -6.140 1.00 22.55 C ATOM 207 CE1 PHE A 12 5.117 3.987 -5.132 1.00 24.44 C ATOM 208 CE2 PHE A 12 6.656 4.298 -6.935 1.00 12.42 C ATOM 209 CZ PHE A 12 5.507 3.722 -6.430 1.00 32.31 C ATOM 0 H PHE A 12 6.687 6.324 -1.698 1.00 11.31 H new ATOM 0 HA PHE A 12 8.730 4.641 -2.955 1.00 65.14 H new ATOM 0 HB2 PHE A 12 7.257 7.184 -3.688 1.00 44.05 H new ATOM 0 HB3 PHE A 12 8.700 6.699 -4.557 1.00 44.05 H new ATOM 0 HD1 PHE A 12 5.572 5.028 -3.326 1.00 73.01 H new ATOM 0 HD2 PHE A 12 8.312 5.585 -6.540 1.00 22.55 H new ATOM 0 HE1 PHE A 12 4.218 3.540 -4.735 1.00 24.44 H new ATOM 0 HE2 PHE A 12 6.962 4.093 -7.950 1.00 12.42 H new ATOM 0 HZ PHE A 12 4.914 3.065 -7.049 1.00 32.31 H new ATOM 219 N GLY A 13 9.318 7.305 -1.196 1.00 41.22 N ATOM 220 CA GLY A 13 10.375 8.106 -0.607 1.00 2.01 C ATOM 221 C GLY A 13 11.072 7.396 0.537 1.00 72.33 C ATOM 222 O GLY A 13 12.178 7.768 0.927 1.00 45.24 O ATOM 0 H GLY A 13 8.389 7.470 -0.809 1.00 41.22 H new ATOM 0 HA2 GLY A 13 11.107 8.357 -1.375 1.00 2.01 H new ATOM 0 HA3 GLY A 13 9.956 9.046 -0.246 1.00 2.01 H new ATOM 226 N VAL A 14 10.422 6.370 1.078 1.00 61.24 N ATOM 227 CA VAL A 14 10.986 5.606 2.184 1.00 33.31 C ATOM 228 C VAL A 14 11.545 4.272 1.702 1.00 32.23 C ATOM 229 O VAL A 14 12.428 3.692 2.335 1.00 64.53 O ATOM 230 CB VAL A 14 9.934 5.344 3.278 1.00 20.15 C ATOM 231 CG1 VAL A 14 10.532 4.519 4.408 1.00 5.51 C ATOM 232 CG2 VAL A 14 9.375 6.657 3.804 1.00 14.13 C ATOM 0 H VAL A 14 9.505 6.049 0.768 1.00 61.24 H new ATOM 0 HA VAL A 14 11.795 6.205 2.603 1.00 33.31 H new ATOM 0 HB VAL A 14 9.114 4.775 2.840 1.00 20.15 H new ATOM 0 HG11 VAL A 14 9.774 4.344 5.171 1.00 5.51 H new ATOM 0 HG12 VAL A 14 10.880 3.563 4.016 1.00 5.51 H new ATOM 0 HG13 VAL A 14 11.372 5.058 4.847 1.00 5.51 H new ATOM 0 HG21 VAL A 14 8.633 6.453 4.576 1.00 14.13 H new ATOM 0 HG22 VAL A 14 10.184 7.254 4.226 1.00 14.13 H new ATOM 0 HG23 VAL A 14 8.907 7.206 2.987 1.00 14.13 H new ATOM 242 N LEU A 15 11.025 3.790 0.579 1.00 41.24 N ATOM 243 CA LEU A 15 11.473 2.523 0.010 1.00 13.40 C ATOM 244 C LEU A 15 12.255 2.751 -1.279 1.00 44.52 C ATOM 245 O LEU A 15 13.092 1.935 -1.662 1.00 72.24 O ATOM 246 CB LEU A 15 10.275 1.612 -0.262 1.00 15.13 C ATOM 247 CG LEU A 15 9.272 1.462 0.883 1.00 24.44 C ATOM 248 CD1 LEU A 15 7.998 0.793 0.393 1.00 55.34 C ATOM 249 CD2 LEU A 15 9.886 0.669 2.028 1.00 31.51 C ATOM 0 H LEU A 15 10.293 4.257 0.044 1.00 41.24 H new ATOM 0 HA LEU A 15 12.132 2.041 0.733 1.00 13.40 H new ATOM 0 HB2 LEU A 15 9.745 1.993 -1.135 1.00 15.13 H new ATOM 0 HB3 LEU A 15 10.649 0.622 -0.523 1.00 15.13 H new ATOM 0 HG LEU A 15 9.017 2.456 1.250 1.00 24.44 H new ATOM 0 HD11 LEU A 15 7.297 0.695 1.222 1.00 55.34 H new ATOM 0 HD12 LEU A 15 7.548 1.399 -0.393 1.00 55.34 H new ATOM 0 HD13 LEU A 15 8.234 -0.195 -0.001 1.00 55.34 H new ATOM 0 HD21 LEU A 15 9.159 0.572 2.834 1.00 31.51 H new ATOM 0 HD22 LEU A 15 10.169 -0.322 1.673 1.00 31.51 H new ATOM 0 HD23 LEU A 15 10.770 1.189 2.398 1.00 31.51 H new ATOM 261 N GLY A 16 11.979 3.870 -1.944 1.00 32.53 N ATOM 262 CA GLY A 16 12.667 4.186 -3.182 1.00 12.25 C ATOM 263 C GLY A 16 13.829 5.137 -2.972 1.00 60.41 C ATOM 264 O GLY A 16 14.704 5.256 -3.829 1.00 23.51 O ATOM 0 H GLY A 16 11.291 4.562 -1.647 1.00 32.53 H new ATOM 0 HA2 GLY A 16 13.032 3.265 -3.636 1.00 12.25 H new ATOM 0 HA3 GLY A 16 11.961 4.629 -3.884 1.00 12.25 H new ATOM 268 N ALA A 17 13.837 5.816 -1.830 1.00 41.31 N ATOM 269 CA ALA A 17 14.901 6.761 -1.511 1.00 35.32 C ATOM 270 C ALA A 17 15.855 6.182 -0.471 1.00 54.34 C ATOM 271 O ALA A 17 17.030 6.545 -0.424 1.00 34.12 O ATOM 272 CB ALA A 17 14.310 8.073 -1.016 1.00 21.21 C ATOM 0 H ALA A 17 13.119 5.730 -1.110 1.00 41.31 H new ATOM 0 HA ALA A 17 15.470 6.952 -2.421 1.00 35.32 H new ATOM 0 HB1 ALA A 17 15.115 8.769 -0.781 1.00 21.21 H new ATOM 0 HB2 ALA A 17 13.674 8.501 -1.791 1.00 21.21 H new ATOM 0 HB3 ALA A 17 13.716 7.890 -0.120 1.00 21.21 H new ATOM 278 N ALA A 18 15.341 5.282 0.360 1.00 21.40 N ATOM 279 CA ALA A 18 16.148 4.652 1.398 1.00 43.31 C ATOM 280 C ALA A 18 16.519 3.224 1.014 1.00 20.34 C ATOM 281 O ALA A 18 16.652 2.353 1.876 1.00 54.23 O ATOM 282 CB ALA A 18 15.406 4.669 2.726 1.00 22.41 C ATOM 0 H ALA A 18 14.369 4.972 0.335 1.00 21.40 H new ATOM 0 HA ALA A 18 17.071 5.223 1.503 1.00 43.31 H new ATOM 0 HB1 ALA A 18 16.020 4.195 3.492 1.00 22.41 H new ATOM 0 HB2 ALA A 18 15.198 5.700 3.013 1.00 22.41 H new ATOM 0 HB3 ALA A 18 14.467 4.124 2.625 1.00 22.41 H new ATOM 288 N LEU A 19 16.684 2.988 -0.283 1.00 4.45 N ATOM 289 CA LEU A 19 17.040 1.664 -0.781 1.00 15.04 C ATOM 290 C LEU A 19 18.108 1.759 -1.865 1.00 75.45 C ATOM 291 O LEU A 19 19.144 1.098 -1.789 1.00 1.42 O ATOM 292 CB LEU A 19 15.800 0.955 -1.329 1.00 63.34 C ATOM 293 CG LEU A 19 16.006 -0.483 -1.806 1.00 61.44 C ATOM 294 CD1 LEU A 19 15.627 -1.468 -0.711 1.00 63.43 C ATOM 295 CD2 LEU A 19 15.197 -0.748 -3.068 1.00 13.04 C ATOM 0 H LEU A 19 16.577 3.697 -1.009 1.00 4.45 H new ATOM 0 HA LEU A 19 17.444 1.086 0.050 1.00 15.04 H new ATOM 0 HB2 LEU A 19 15.034 0.953 -0.553 1.00 63.34 H new ATOM 0 HB3 LEU A 19 15.409 1.540 -2.161 1.00 63.34 H new ATOM 0 HG LEU A 19 17.062 -0.620 -2.040 1.00 61.44 H new ATOM 0 HD11 LEU A 19 15.780 -2.486 -1.069 1.00 63.43 H new ATOM 0 HD12 LEU A 19 16.250 -1.294 0.166 1.00 63.43 H new ATOM 0 HD13 LEU A 19 14.579 -1.331 -0.445 1.00 63.43 H new ATOM 0 HD21 LEU A 19 15.356 -1.776 -3.393 1.00 13.04 H new ATOM 0 HD22 LEU A 19 14.138 -0.593 -2.861 1.00 13.04 H new ATOM 0 HD23 LEU A 19 15.517 -0.065 -3.855 1.00 13.04 H new ATOM 307 N ILE A 20 17.848 2.585 -2.873 1.00 62.33 N ATOM 308 CA ILE A 20 18.789 2.768 -3.972 1.00 32.14 C ATOM 309 C ILE A 20 20.165 3.173 -3.455 1.00 1.21 C ATOM 310 O ILE A 20 21.177 2.959 -4.120 1.00 44.24 O ATOM 311 CB ILE A 20 18.292 3.834 -4.966 1.00 61.44 C ATOM 312 CG1 ILE A 20 16.910 3.457 -5.503 1.00 34.20 C ATOM 313 CG2 ILE A 20 19.284 3.995 -6.109 1.00 32.12 C ATOM 314 CD1 ILE A 20 16.263 4.549 -6.326 1.00 72.31 C ATOM 0 H ILE A 20 16.994 3.138 -2.952 1.00 62.33 H new ATOM 0 HA ILE A 20 18.864 1.810 -4.487 1.00 32.14 H new ATOM 0 HB ILE A 20 18.211 4.787 -4.444 1.00 61.44 H new ATOM 0 HG12 ILE A 20 16.999 2.558 -6.113 1.00 34.20 H new ATOM 0 HG13 ILE A 20 16.258 3.210 -4.665 1.00 34.20 H new ATOM 0 HG21 ILE A 20 18.919 4.752 -6.804 1.00 32.12 H new ATOM 0 HG22 ILE A 20 20.251 4.304 -5.711 1.00 32.12 H new ATOM 0 HG23 ILE A 20 19.394 3.045 -6.632 1.00 32.12 H new ATOM 0 HD11 ILE A 20 15.286 4.212 -6.674 1.00 72.31 H new ATOM 0 HD12 ILE A 20 16.142 5.443 -5.714 1.00 72.31 H new ATOM 0 HD13 ILE A 20 16.894 4.780 -7.184 1.00 72.31 H new ATOM 326 N GLY A 21 20.194 3.759 -2.262 1.00 24.05 N ATOM 327 CA GLY A 21 21.452 4.183 -1.674 1.00 52.52 C ATOM 328 C GLY A 21 22.107 3.090 -0.855 1.00 23.24 C ATOM 329 O GLY A 21 23.021 3.354 -0.073 1.00 35.40 O ATOM 0 H GLY A 21 19.369 3.948 -1.692 1.00 24.05 H new ATOM 0 HA2 GLY A 21 22.132 4.496 -2.466 1.00 52.52 H new ATOM 0 HA3 GLY A 21 21.278 5.053 -1.040 1.00 52.52 H new ATOM 333 N ALA A 22 21.639 1.859 -1.032 1.00 25.43 N ATOM 334 CA ALA A 22 22.187 0.721 -0.303 1.00 14.25 C ATOM 335 C ALA A 22 21.948 -0.582 -1.058 1.00 40.43 C ATOM 336 O ALA A 22 21.961 -1.663 -0.469 1.00 41.14 O ATOM 337 CB ALA A 22 21.578 0.645 1.090 1.00 61.11 C ATOM 0 H ALA A 22 20.882 1.624 -1.674 1.00 25.43 H new ATOM 0 HA ALA A 22 23.264 0.864 -0.211 1.00 14.25 H new ATOM 0 HB1 ALA A 22 21.996 -0.209 1.624 1.00 61.11 H new ATOM 0 HB2 ALA A 22 21.804 1.561 1.637 1.00 61.11 H new ATOM 0 HB3 ALA A 22 20.497 0.529 1.009 1.00 61.11 H new ATOM 343 N ILE A 23 21.730 -0.471 -2.364 1.00 72.03 N ATOM 344 CA ILE A 23 21.489 -1.641 -3.200 1.00 13.13 C ATOM 345 C ILE A 23 22.152 -1.488 -4.564 1.00 63.21 C ATOM 346 O ILE A 23 22.701 -2.445 -5.109 1.00 71.34 O ATOM 347 CB ILE A 23 19.982 -1.889 -3.399 1.00 71.51 C ATOM 348 CG1 ILE A 23 19.321 -0.665 -4.036 1.00 72.41 C ATOM 349 CG2 ILE A 23 19.320 -2.225 -2.071 1.00 1.41 C ATOM 350 CD1 ILE A 23 19.148 -0.783 -5.534 1.00 71.12 C ATOM 0 H ILE A 23 21.715 0.417 -2.866 1.00 72.03 H new ATOM 0 HA ILE A 23 21.924 -2.495 -2.681 1.00 13.13 H new ATOM 0 HB ILE A 23 19.854 -2.738 -4.071 1.00 71.51 H new ATOM 0 HG12 ILE A 23 18.345 -0.509 -3.577 1.00 72.41 H new ATOM 0 HG13 ILE A 23 19.921 0.218 -3.816 1.00 72.41 H new ATOM 0 HG21 ILE A 23 18.255 -2.397 -2.229 1.00 1.41 H new ATOM 0 HG22 ILE A 23 19.775 -3.123 -1.654 1.00 1.41 H new ATOM 0 HG23 ILE A 23 19.454 -1.395 -1.377 1.00 1.41 H new ATOM 0 HD11 ILE A 23 18.673 0.120 -5.918 1.00 71.12 H new ATOM 0 HD12 ILE A 23 20.123 -0.908 -6.004 1.00 71.12 H new ATOM 0 HD13 ILE A 23 18.522 -1.646 -5.761 1.00 71.12 H new ATOM 362 N ALA A 24 22.100 -0.277 -5.109 1.00 75.45 N ATOM 363 CA ALA A 24 22.699 0.002 -6.408 1.00 52.15 C ATOM 364 C ALA A 24 22.472 1.454 -6.817 1.00 21.33 C ATOM 365 O ALA A 24 21.817 1.747 -7.817 1.00 43.51 O ATOM 366 CB ALA A 24 22.135 -0.939 -7.463 1.00 44.11 C ATOM 0 H ALA A 24 21.649 0.526 -4.671 1.00 75.45 H new ATOM 0 HA ALA A 24 23.774 -0.162 -6.327 1.00 52.15 H new ATOM 0 HB1 ALA A 24 22.591 -0.719 -8.428 1.00 44.11 H new ATOM 0 HB2 ALA A 24 22.353 -1.970 -7.185 1.00 44.11 H new ATOM 0 HB3 ALA A 24 21.056 -0.803 -7.533 1.00 44.11 H new ATOM 372 N PRO A 25 23.025 2.385 -6.025 1.00 53.03 N ATOM 373 CA PRO A 25 22.896 3.822 -6.285 1.00 10.03 C ATOM 374 C PRO A 25 23.681 4.262 -7.516 1.00 24.54 C ATOM 375 O PRO A 25 24.910 4.190 -7.539 1.00 43.21 O ATOM 376 CB PRO A 25 23.477 4.464 -5.022 1.00 60.14 C ATOM 377 CG PRO A 25 24.416 3.444 -4.477 1.00 2.21 C ATOM 378 CD PRO A 25 23.818 2.107 -4.816 1.00 63.14 C ATOM 0 HA PRO A 25 21.864 4.108 -6.490 1.00 10.03 H new ATOM 0 HB2 PRO A 25 23.994 5.395 -5.253 1.00 60.14 H new ATOM 0 HB3 PRO A 25 22.693 4.705 -4.304 1.00 60.14 H new ATOM 0 HG2 PRO A 25 25.407 3.551 -4.918 1.00 2.21 H new ATOM 0 HG3 PRO A 25 24.533 3.557 -3.399 1.00 2.21 H new ATOM 0 HD2 PRO A 25 24.588 1.358 -5.004 1.00 63.14 H new ATOM 0 HD3 PRO A 25 23.196 1.728 -4.005 1.00 63.14 H new ATOM 386 N LYS A 26 22.965 4.717 -8.538 1.00 34.24 N ATOM 387 CA LYS A 26 23.594 5.170 -9.772 1.00 52.14 C ATOM 388 C LYS A 26 24.425 6.426 -9.530 1.00 62.22 C ATOM 389 O LYS A 26 25.251 6.806 -10.361 1.00 13.33 O ATOM 390 CB LYS A 26 22.532 5.447 -10.839 1.00 35.34 C ATOM 391 CG LYS A 26 22.021 4.193 -11.528 1.00 40.42 C ATOM 392 CD LYS A 26 20.510 4.076 -11.424 1.00 33.44 C ATOM 393 CE LYS A 26 20.100 3.153 -10.286 1.00 60.41 C ATOM 394 NZ LYS A 26 19.987 1.737 -10.734 1.00 35.00 N ATOM 0 H LYS A 26 21.947 4.782 -8.536 1.00 34.24 H new ATOM 0 HA LYS A 26 24.256 4.379 -10.124 1.00 52.14 H new ATOM 0 HB2 LYS A 26 21.692 5.966 -10.377 1.00 35.34 H new ATOM 0 HB3 LYS A 26 22.949 6.119 -11.589 1.00 35.34 H new ATOM 0 HG2 LYS A 26 22.314 4.208 -12.578 1.00 40.42 H new ATOM 0 HG3 LYS A 26 22.487 3.315 -11.080 1.00 40.42 H new ATOM 0 HD2 LYS A 26 20.077 5.064 -11.267 1.00 33.44 H new ATOM 0 HD3 LYS A 26 20.108 3.698 -12.364 1.00 33.44 H new ATOM 0 HE2 LYS A 26 20.832 3.222 -9.481 1.00 60.41 H new ATOM 0 HE3 LYS A 26 19.144 3.482 -9.878 1.00 60.41 H new ATOM 0 HZ1 LYS A 26 19.706 1.140 -9.930 1.00 35.00 H new ATOM 0 HZ2 LYS A 26 19.271 1.667 -11.485 1.00 35.00 H new ATOM 0 HZ3 LYS A 26 20.905 1.414 -11.100 1.00 35.00 H new ATOM 408 N LYS A 27 24.203 7.065 -8.387 1.00 4.31 N ATOM 409 CA LYS A 27 24.934 8.277 -8.033 1.00 74.21 C ATOM 410 C LYS A 27 26.439 8.036 -8.075 1.00 42.41 C ATOM 411 O LYS A 27 26.920 6.979 -7.667 1.00 64.13 O ATOM 412 CB LYS A 27 24.522 8.757 -6.640 1.00 34.35 C ATOM 413 CG LYS A 27 23.020 8.913 -6.469 1.00 45.33 C ATOM 414 CD LYS A 27 22.437 7.800 -5.616 1.00 11.05 C ATOM 415 CE LYS A 27 21.169 8.249 -4.905 1.00 24.23 C ATOM 416 NZ LYS A 27 21.148 7.813 -3.481 1.00 32.30 N ATOM 0 H LYS A 27 23.523 6.764 -7.689 1.00 4.31 H new ATOM 0 HA LYS A 27 24.687 9.047 -8.764 1.00 74.21 H new ATOM 0 HB2 LYS A 27 24.892 8.050 -5.897 1.00 34.35 H new ATOM 0 HB3 LYS A 27 25.003 9.714 -6.438 1.00 34.35 H new ATOM 0 HG2 LYS A 27 22.804 9.877 -6.008 1.00 45.33 H new ATOM 0 HG3 LYS A 27 22.540 8.912 -7.447 1.00 45.33 H new ATOM 0 HD2 LYS A 27 22.217 6.936 -6.243 1.00 11.05 H new ATOM 0 HD3 LYS A 27 23.174 7.480 -4.880 1.00 11.05 H new ATOM 0 HE2 LYS A 27 21.091 9.335 -4.954 1.00 24.23 H new ATOM 0 HE3 LYS A 27 20.299 7.843 -5.422 1.00 24.23 H new ATOM 0 HZ1 LYS A 27 20.268 8.138 -3.031 1.00 32.30 H new ATOM 0 HZ2 LYS A 27 21.197 6.775 -3.435 1.00 32.30 H new ATOM 0 HZ3 LYS A 27 21.964 8.221 -2.981 1.00 32.30 H new TER 430 LYS A 27