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= -0.158 X(o=-0.16,f=-0.0093) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 108:sc= 0.078 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0239) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 11.112 3.352 -4.639 1.00 21.12 C HETATM 2 O ACE A 1 10.413 2.776 -3.805 1.00 73.22 O HETATM 3 CH3 ACE A 1 12.169 2.641 -5.412 1.00 74.43 C HETATM 0 H1 ACE A 1 11.949 2.709 -6.477 1.00 74.43 H new HETATM 0 H2 ACE A 1 13.137 3.100 -5.211 1.00 74.43 H new HETATM 0 H3 ACE A 1 12.195 1.593 -5.113 1.00 74.43 H new ATOM 7 N LYS A 2 10.986 4.645 -4.918 1.00 23.22 N ATOM 8 CA LYS A 2 9.997 5.480 -4.247 1.00 71.02 C ATOM 9 C LYS A 2 9.031 6.094 -5.255 1.00 13.40 C ATOM 10 O LYS A 2 8.758 7.294 -5.216 1.00 4.31 O ATOM 11 CB LYS A 2 10.690 6.587 -3.449 1.00 61.42 C ATOM 12 CG LYS A 2 9.949 6.978 -2.182 1.00 44.12 C ATOM 13 CD LYS A 2 10.870 6.970 -0.973 1.00 51.43 C ATOM 14 CE LYS A 2 11.693 8.247 -0.891 1.00 72.11 C ATOM 15 NZ LYS A 2 11.604 8.879 0.454 1.00 34.34 N ATOM 0 H LYS A 2 11.557 5.138 -5.605 1.00 23.22 H new ATOM 0 HA LYS A 2 9.429 4.849 -3.563 1.00 71.02 H new ATOM 0 HB2 LYS A 2 11.695 6.258 -3.185 1.00 61.42 H new ATOM 0 HB3 LYS A 2 10.798 7.467 -4.083 1.00 61.42 H new ATOM 0 HG2 LYS A 2 9.516 7.971 -2.304 1.00 44.12 H new ATOM 0 HG3 LYS A 2 9.122 6.288 -2.015 1.00 44.12 H new ATOM 0 HD2 LYS A 2 10.278 6.858 -0.064 1.00 51.43 H new ATOM 0 HD3 LYS A 2 11.536 6.109 -1.028 1.00 51.43 H new ATOM 0 HE2 LYS A 2 12.735 8.023 -1.118 1.00 72.11 H new ATOM 0 HE3 LYS A 2 11.346 8.952 -1.647 1.00 72.11 H new ATOM 0 HZ1 LYS A 2 12.178 9.746 0.469 1.00 34.34 H new ATOM 0 HZ2 LYS A 2 10.613 9.117 0.661 1.00 34.34 H new ATOM 0 HZ3 LYS A 2 11.959 8.217 1.173 1.00 34.34 H new ATOM 29 N ARG A 3 8.515 5.264 -6.155 1.00 53.03 N ATOM 30 CA ARG A 3 7.578 5.726 -7.173 1.00 5.22 C ATOM 31 C ARG A 3 6.139 5.424 -6.765 1.00 65.01 C ATOM 32 O ARG A 3 5.234 5.429 -7.599 1.00 73.43 O ATOM 33 CB ARG A 3 7.888 5.067 -8.518 1.00 71.11 C ATOM 34 CG ARG A 3 8.074 6.059 -9.654 1.00 42.32 C ATOM 35 CD ARG A 3 6.777 6.784 -9.979 1.00 5.43 C ATOM 36 NE ARG A 3 6.951 7.764 -11.048 1.00 71.32 N ATOM 37 CZ ARG A 3 5.949 8.451 -11.585 1.00 11.45 C ATOM 38 NH1 ARG A 3 4.709 8.268 -11.153 1.00 12.02 N ATOM 39 NH2 ARG A 3 6.187 9.325 -12.554 1.00 55.15 N ATOM 0 H ARG A 3 8.730 4.268 -6.200 1.00 53.03 H new ATOM 0 HA ARG A 3 7.690 6.806 -7.271 1.00 5.22 H new ATOM 0 HB2 ARG A 3 8.793 4.467 -8.419 1.00 71.11 H new ATOM 0 HB3 ARG A 3 7.078 4.383 -8.773 1.00 71.11 H new ATOM 0 HG2 ARG A 3 8.840 6.785 -9.382 1.00 42.32 H new ATOM 0 HG3 ARG A 3 8.431 5.535 -10.541 1.00 42.32 H new ATOM 0 HD2 ARG A 3 6.019 6.058 -10.273 1.00 5.43 H new ATOM 0 HD3 ARG A 3 6.408 7.285 -9.084 1.00 5.43 H new ATOM 0 HE ARG A 3 7.893 7.930 -11.401 1.00 71.32 H new ATOM 0 HH11 ARG A 3 4.523 7.598 -10.407 1.00 12.02 H new ATOM 0 HH12 ARG A 3 3.941 8.797 -11.567 1.00 12.02 H new ATOM 0 HH21 ARG A 3 7.140 9.470 -12.887 1.00 55.15 H new ATOM 0 HH22 ARG A 3 5.417 9.852 -12.966 1.00 55.15 H new ATOM 53 N ILE A 4 5.937 5.161 -5.478 1.00 44.34 N ATOM 54 CA ILE A 4 4.609 4.858 -4.961 1.00 21.53 C ATOM 55 C ILE A 4 4.388 5.507 -3.599 1.00 10.30 C ATOM 56 O ILE A 4 4.752 4.947 -2.566 1.00 11.42 O ATOM 57 CB ILE A 4 4.388 3.339 -4.834 1.00 70.31 C ATOM 58 CG1 ILE A 4 4.797 2.632 -6.128 1.00 44.11 C ATOM 59 CG2 ILE A 4 2.934 3.041 -4.499 1.00 1.20 C ATOM 60 CD1 ILE A 4 6.248 2.202 -6.149 1.00 55.31 C ATOM 0 H ILE A 4 6.676 5.152 -4.775 1.00 44.34 H new ATOM 0 HA ILE A 4 3.892 5.264 -5.675 1.00 21.53 H new ATOM 0 HB ILE A 4 5.012 2.963 -4.023 1.00 70.31 H new ATOM 0 HG12 ILE A 4 4.165 1.756 -6.269 1.00 44.11 H new ATOM 0 HG13 ILE A 4 4.612 3.298 -6.971 1.00 44.11 H new ATOM 0 HG21 ILE A 4 2.794 1.963 -4.413 1.00 1.20 H new ATOM 0 HG22 ILE A 4 2.673 3.518 -3.554 1.00 1.20 H new ATOM 0 HG23 ILE A 4 2.292 3.428 -5.290 1.00 1.20 H new ATOM 0 HD11 ILE A 4 6.467 1.708 -7.096 1.00 55.31 H new ATOM 0 HD12 ILE A 4 6.888 3.077 -6.039 1.00 55.31 H new ATOM 0 HD13 ILE A 4 6.435 1.511 -5.327 1.00 55.31 H new ATOM 72 N GLY A 5 3.787 6.693 -3.606 1.00 15.23 N ATOM 73 CA GLY A 5 3.525 7.399 -2.365 1.00 42.52 C ATOM 74 C GLY A 5 3.649 8.903 -2.517 1.00 31.44 C ATOM 75 O GLY A 5 4.722 9.416 -2.834 1.00 71.22 O ATOM 0 H GLY A 5 3.477 7.177 -4.448 1.00 15.23 H new ATOM 0 HA2 GLY A 5 2.522 7.154 -2.015 1.00 42.52 H new ATOM 0 HA3 GLY A 5 4.222 7.055 -1.601 1.00 42.52 H new ATOM 79 N VAL A 6 2.547 9.611 -2.290 1.00 43.35 N ATOM 80 CA VAL A 6 2.537 11.065 -2.404 1.00 74.11 C ATOM 81 C VAL A 6 1.631 11.692 -1.350 1.00 21.11 C ATOM 82 O VAL A 6 0.511 12.107 -1.647 1.00 11.32 O ATOM 83 CB VAL A 6 2.068 11.515 -3.801 1.00 5.23 C ATOM 84 CG1 VAL A 6 2.183 13.025 -3.941 1.00 44.43 C ATOM 85 CG2 VAL A 6 2.869 10.808 -4.884 1.00 53.10 C ATOM 0 H VAL A 6 1.651 9.202 -2.026 1.00 43.35 H new ATOM 0 HA VAL A 6 3.561 11.402 -2.246 1.00 74.11 H new ATOM 0 HB VAL A 6 1.019 11.242 -3.920 1.00 5.23 H new ATOM 0 HG11 VAL A 6 1.848 13.325 -4.934 1.00 44.43 H new ATOM 0 HG12 VAL A 6 1.562 13.509 -3.187 1.00 44.43 H new ATOM 0 HG13 VAL A 6 3.222 13.325 -3.803 1.00 44.43 H new ATOM 0 HG21 VAL A 6 2.525 11.137 -5.864 1.00 53.10 H new ATOM 0 HG22 VAL A 6 3.926 11.049 -4.771 1.00 53.10 H new ATOM 0 HG23 VAL A 6 2.731 9.731 -4.794 1.00 53.10 H new ATOM 95 N ARG A 7 2.124 11.757 -0.118 1.00 3.54 N ATOM 96 CA ARG A 7 1.359 12.333 0.982 1.00 43.52 C ATOM 97 C ARG A 7 2.180 13.384 1.723 1.00 3.44 C ATOM 98 O ARG A 7 2.422 13.265 2.925 1.00 34.34 O ATOM 99 CB ARG A 7 0.917 11.237 1.953 1.00 4.31 C ATOM 100 CG ARG A 7 -0.360 10.529 1.532 1.00 42.01 C ATOM 101 CD ARG A 7 -1.583 11.147 2.191 1.00 41.44 C ATOM 102 NE ARG A 7 -2.784 10.985 1.376 1.00 32.32 N ATOM 103 CZ ARG A 7 -3.380 9.815 1.171 1.00 51.30 C ATOM 104 NH1 ARG A 7 -2.889 8.712 1.718 1.00 2.11 N ATOM 105 NH2 ARG A 7 -4.470 9.748 0.417 1.00 12.04 N ATOM 0 H ARG A 7 3.050 11.418 0.144 1.00 3.54 H new ATOM 0 HA ARG A 7 0.476 12.816 0.564 1.00 43.52 H new ATOM 0 HB2 ARG A 7 1.716 10.502 2.046 1.00 4.31 H new ATOM 0 HB3 ARG A 7 0.771 11.675 2.940 1.00 4.31 H new ATOM 0 HG2 ARG A 7 -0.465 10.579 0.448 1.00 42.01 H new ATOM 0 HG3 ARG A 7 -0.297 9.474 1.797 1.00 42.01 H new ATOM 0 HD2 ARG A 7 -1.741 10.686 3.166 1.00 41.44 H new ATOM 0 HD3 ARG A 7 -1.404 12.208 2.366 1.00 41.44 H new ATOM 0 HE ARG A 7 -3.187 11.815 0.941 1.00 32.32 H new ATOM 0 HH11 ARG A 7 -2.051 8.760 2.298 1.00 2.11 H new ATOM 0 HH12 ARG A 7 -3.349 7.816 1.559 1.00 2.11 H new ATOM 0 HH21 ARG A 7 -4.851 10.595 -0.006 1.00 12.04 H new ATOM 0 HH22 ARG A 7 -4.927 8.850 0.260 1.00 12.04 H new ATOM 119 N LEU A 8 2.607 14.413 0.999 1.00 2.14 N ATOM 120 CA LEU A 8 3.402 15.486 1.588 1.00 31.41 C ATOM 121 C LEU A 8 2.726 16.041 2.838 1.00 63.21 C ATOM 122 O LEU A 8 1.516 15.916 3.026 1.00 1.54 O ATOM 123 CB LEU A 8 3.616 16.607 0.569 1.00 32.54 C ATOM 124 CG LEU A 8 2.410 16.961 -0.302 1.00 1.14 C ATOM 125 CD1 LEU A 8 2.142 18.457 -0.258 1.00 15.32 C ATOM 126 CD2 LEU A 8 2.633 16.499 -1.734 1.00 51.13 C ATOM 0 H LEU A 8 2.416 14.527 0.004 1.00 2.14 H new ATOM 0 HA LEU A 8 4.370 15.074 1.874 1.00 31.41 H new ATOM 0 HB2 LEU A 8 3.928 17.504 1.105 1.00 32.54 H new ATOM 0 HB3 LEU A 8 4.441 16.324 -0.085 1.00 32.54 H new ATOM 0 HG LEU A 8 1.535 16.444 0.093 1.00 1.14 H new ATOM 0 HD11 LEU A 8 1.280 18.691 -0.883 1.00 15.32 H new ATOM 0 HD12 LEU A 8 1.938 18.760 0.769 1.00 15.32 H new ATOM 0 HD13 LEU A 8 3.015 18.994 -0.628 1.00 15.32 H new ATOM 0 HD21 LEU A 8 1.765 16.759 -2.340 1.00 51.13 H new ATOM 0 HD22 LEU A 8 3.518 16.988 -2.140 1.00 51.13 H new ATOM 0 HD23 LEU A 8 2.776 15.418 -1.750 1.00 51.13 H new ATOM 138 N PRO A 9 3.525 16.670 3.712 1.00 0.53 N ATOM 139 CA PRO A 9 3.026 17.260 4.958 1.00 13.11 C ATOM 140 C PRO A 9 2.161 18.492 4.711 1.00 65.13 C ATOM 141 O PRO A 9 1.307 18.837 5.526 1.00 24.12 O ATOM 142 CB PRO A 9 4.305 17.646 5.706 1.00 74.53 C ATOM 143 CG PRO A 9 5.325 17.837 4.637 1.00 31.23 C ATOM 144 CD PRO A 9 4.977 16.856 3.552 1.00 21.30 C ATOM 0 HA PRO A 9 2.387 16.569 5.508 1.00 13.11 H new ATOM 0 HB2 PRO A 9 4.164 18.558 6.287 1.00 74.53 H new ATOM 0 HB3 PRO A 9 4.606 16.866 6.405 1.00 74.53 H new ATOM 0 HG2 PRO A 9 5.307 18.859 4.259 1.00 31.23 H new ATOM 0 HG3 PRO A 9 6.330 17.656 5.019 1.00 31.23 H new ATOM 0 HD2 PRO A 9 5.226 17.244 2.564 1.00 21.30 H new ATOM 0 HD3 PRO A 9 5.518 15.917 3.671 1.00 21.30 H new ATOM 152 N GLY A 10 2.389 19.152 3.579 1.00 62.41 N ATOM 153 CA GLY A 10 1.623 20.338 3.245 1.00 71.23 C ATOM 154 C GLY A 10 2.267 21.609 3.761 1.00 22.12 C ATOM 155 O GLY A 10 1.631 22.662 3.807 1.00 15.11 O ATOM 0 H GLY A 10 3.090 18.886 2.888 1.00 62.41 H new ATOM 0 HA2 GLY A 10 1.514 20.403 2.162 1.00 71.23 H new ATOM 0 HA3 GLY A 10 0.620 20.248 3.661 1.00 71.23 H new ATOM 159 N HIS A 11 3.534 21.512 4.153 1.00 33.30 N ATOM 160 CA HIS A 11 4.264 22.663 4.670 1.00 5.13 C ATOM 161 C HIS A 11 4.587 23.649 3.552 1.00 43.14 C ATOM 162 O HIS A 11 4.817 24.832 3.802 1.00 22.22 O ATOM 163 CB HIS A 11 5.555 22.210 5.354 1.00 35.34 C ATOM 164 CG HIS A 11 5.570 22.460 6.831 1.00 54.51 C ATOM 165 ND1 HIS A 11 6.701 22.849 7.517 1.00 51.43 N ATOM 166 CD2 HIS A 11 4.582 22.377 7.753 1.00 4.41 C ATOM 167 CE1 HIS A 11 6.409 22.993 8.797 1.00 23.01 C ATOM 168 NE2 HIS A 11 5.130 22.713 8.967 1.00 73.10 N ATOM 0 H HIS A 11 4.076 20.648 4.122 1.00 33.30 H new ATOM 0 HA HIS A 11 3.630 23.165 5.401 1.00 5.13 H new ATOM 0 HB2 HIS A 11 5.698 21.145 5.173 1.00 35.34 H new ATOM 0 HB3 HIS A 11 6.399 22.727 4.898 1.00 35.34 H new ATOM 0 HD2 HIS A 11 3.555 22.099 7.568 1.00 4.41 H new ATOM 0 HE1 HIS A 11 7.099 23.289 9.573 1.00 23.01 H new ATOM 0 HE2 HIS A 11 4.630 22.742 9.856 1.00 73.10 H new ATOM 176 N GLN A 12 4.603 23.153 2.319 1.00 41.14 N ATOM 177 CA GLN A 12 4.899 23.991 1.163 1.00 64.14 C ATOM 178 C GLN A 12 3.658 24.751 0.708 1.00 35.14 C ATOM 179 O GLN A 12 3.756 25.825 0.115 1.00 41.11 O ATOM 180 CB GLN A 12 5.439 23.138 0.013 1.00 52.10 C ATOM 181 CG GLN A 12 6.934 22.879 0.097 1.00 23.14 C ATOM 182 CD GLN A 12 7.612 22.925 -1.258 1.00 30.31 C ATOM 183 OE1 GLN A 12 8.020 21.895 -1.796 1.00 4.03 O ATOM 184 NE2 GLN A 12 7.735 24.122 -1.818 1.00 41.23 N ATOM 0 H GLN A 12 4.415 22.176 2.095 1.00 41.14 H new ATOM 0 HA GLN A 12 5.658 24.716 1.457 1.00 64.14 H new ATOM 0 HB2 GLN A 12 4.913 22.183 0.002 1.00 52.10 H new ATOM 0 HB3 GLN A 12 5.217 23.635 -0.932 1.00 52.10 H new ATOM 0 HG2 GLN A 12 7.391 23.620 0.753 1.00 23.14 H new ATOM 0 HG3 GLN A 12 7.105 21.903 0.551 1.00 23.14 H new ATOM 0 HE21 GLN A 12 7.382 24.949 -1.336 1.00 41.23 H new ATOM 0 HE22 GLN A 12 8.182 24.215 -2.730 1.00 41.23 H new ATOM 193 N LYS A 13 2.488 24.186 0.991 1.00 43.23 N ATOM 194 CA LYS A 13 1.226 24.810 0.613 1.00 72.05 C ATOM 195 C LYS A 13 1.064 26.166 1.292 1.00 41.23 C ATOM 196 O LYS A 13 0.383 27.052 0.775 1.00 35.04 O ATOM 197 CB LYS A 13 0.053 23.899 0.982 1.00 14.52 C ATOM 198 CG LYS A 13 0.170 22.495 0.415 1.00 5.24 C ATOM 199 CD LYS A 13 -1.028 22.141 -0.449 1.00 64.53 C ATOM 200 CE LYS A 13 -1.060 20.655 -0.774 1.00 51.15 C ATOM 201 NZ LYS A 13 -1.204 20.410 -2.236 1.00 42.33 N ATOM 0 H LYS A 13 2.389 23.297 1.481 1.00 43.23 H new ATOM 0 HA LYS A 13 1.234 24.963 -0.466 1.00 72.05 H new ATOM 0 HB2 LYS A 13 -0.021 23.838 2.068 1.00 14.52 H new ATOM 0 HB3 LYS A 13 -0.873 24.350 0.624 1.00 14.52 H new ATOM 0 HG2 LYS A 13 1.082 22.415 -0.176 1.00 5.24 H new ATOM 0 HG3 LYS A 13 0.256 21.778 1.231 1.00 5.24 H new ATOM 0 HD2 LYS A 13 -1.946 22.422 0.067 1.00 64.53 H new ATOM 0 HD3 LYS A 13 -0.994 22.716 -1.374 1.00 64.53 H new ATOM 0 HE2 LYS A 13 -0.144 20.185 -0.415 1.00 51.15 H new ATOM 0 HE3 LYS A 13 -1.888 20.185 -0.244 1.00 51.15 H new ATOM 0 HZ1 LYS A 13 -1.222 19.386 -2.416 1.00 42.33 H new ATOM 0 HZ2 LYS A 13 -2.090 20.836 -2.574 1.00 42.33 H new ATOM 0 HZ3 LYS A 13 -0.401 20.836 -2.740 1.00 42.33 H new ATOM 215 N ARG A 14 1.696 26.322 2.450 1.00 32.35 N ATOM 216 CA ARG A 14 1.622 27.570 3.199 1.00 12.35 C ATOM 217 C ARG A 14 2.242 28.717 2.407 1.00 54.42 C ATOM 218 O ARG A 14 1.727 29.836 2.409 1.00 34.14 O ATOM 219 CB ARG A 14 2.332 27.425 4.546 1.00 21.35 C ATOM 220 CG ARG A 14 2.776 28.748 5.147 1.00 11.53 C ATOM 221 CD ARG A 14 1.597 29.684 5.366 1.00 21.23 C ATOM 222 NE ARG A 14 1.870 31.033 4.877 1.00 24.51 N ATOM 223 CZ ARG A 14 2.538 31.946 5.573 1.00 24.54 C ATOM 224 NH1 ARG A 14 2.999 31.656 6.782 1.00 22.33 N ATOM 225 NH2 ARG A 14 2.747 33.151 5.060 1.00 1.22 N ATOM 0 H ARG A 14 2.265 25.599 2.890 1.00 32.35 H new ATOM 0 HA ARG A 14 0.570 27.797 3.373 1.00 12.35 H new ATOM 0 HB2 ARG A 14 1.664 26.923 5.247 1.00 21.35 H new ATOM 0 HB3 ARG A 14 3.203 26.782 4.420 1.00 21.35 H new ATOM 0 HG2 ARG A 14 3.279 28.567 6.097 1.00 11.53 H new ATOM 0 HG3 ARG A 14 3.502 29.223 4.487 1.00 11.53 H new ATOM 0 HD2 ARG A 14 0.719 29.285 4.858 1.00 21.23 H new ATOM 0 HD3 ARG A 14 1.359 29.725 6.429 1.00 21.23 H new ATOM 0 HE ARG A 14 1.529 31.288 3.950 1.00 24.51 H new ATOM 0 HH11 ARG A 14 2.841 30.730 7.180 1.00 22.33 H new ATOM 0 HH12 ARG A 14 3.512 32.359 7.314 1.00 22.33 H new ATOM 0 HH21 ARG A 14 2.395 33.377 4.130 1.00 1.22 H new ATOM 0 HH22 ARG A 14 3.260 33.851 5.595 1.00 1.22 H new ATOM 239 N ILE A 15 3.349 28.432 1.731 1.00 62.23 N ATOM 240 CA ILE A 15 4.038 29.439 0.934 1.00 42.13 C ATOM 241 C ILE A 15 3.441 29.535 -0.466 1.00 44.13 C ATOM 242 O ILE A 15 3.531 30.574 -1.120 1.00 72.32 O ATOM 243 CB ILE A 15 5.543 29.133 0.818 1.00 21.21 C ATOM 244 CG1 ILE A 15 6.191 29.122 2.204 1.00 65.00 C ATOM 245 CG2 ILE A 15 6.223 30.153 -0.083 1.00 25.50 C ATOM 246 CD1 ILE A 15 6.234 27.750 2.841 1.00 55.53 C ATOM 0 H ILE A 15 3.788 27.512 1.719 1.00 62.23 H new ATOM 0 HA ILE A 15 3.908 30.391 1.448 1.00 42.13 H new ATOM 0 HB ILE A 15 5.665 28.146 0.372 1.00 21.21 H new ATOM 0 HG12 ILE A 15 7.207 29.508 2.124 1.00 65.00 H new ATOM 0 HG13 ILE A 15 5.643 29.800 2.858 1.00 65.00 H new ATOM 0 HG21 ILE A 15 7.286 29.923 -0.155 1.00 25.50 H new ATOM 0 HG22 ILE A 15 5.776 30.116 -1.076 1.00 25.50 H new ATOM 0 HG23 ILE A 15 6.095 31.151 0.336 1.00 25.50 H new ATOM 0 HD11 ILE A 15 6.706 27.818 3.821 1.00 55.53 H new ATOM 0 HD12 ILE A 15 5.219 27.369 2.953 1.00 55.53 H new ATOM 0 HD13 ILE A 15 6.808 27.073 2.208 1.00 55.53 H new ATOM 258 N ALA A 16 2.831 28.445 -0.919 1.00 50.04 N ATOM 259 CA ALA A 16 2.216 28.407 -2.240 1.00 54.32 C ATOM 260 C ALA A 16 0.792 28.953 -2.199 1.00 4.45 C ATOM 261 O ALA A 16 0.176 29.186 -3.238 1.00 53.15 O ATOM 262 CB ALA A 16 2.222 26.987 -2.785 1.00 61.31 C ATOM 0 H ALA A 16 2.749 27.576 -0.391 1.00 50.04 H new ATOM 0 HA ALA A 16 2.802 29.042 -2.904 1.00 54.32 H new ATOM 0 HB1 ALA A 16 1.760 26.974 -3.772 1.00 61.31 H new ATOM 0 HB2 ALA A 16 3.249 26.631 -2.861 1.00 61.31 H new ATOM 0 HB3 ALA A 16 1.661 26.337 -2.113 1.00 61.31 H new ATOM 268 N TYR A 17 0.276 29.155 -0.991 1.00 63.13 N ATOM 269 CA TYR A 17 -1.076 29.671 -0.815 1.00 21.25 C ATOM 270 C TYR A 17 -1.048 31.124 -0.352 1.00 54.53 C ATOM 271 O TYR A 17 -1.999 31.875 -0.571 1.00 40.32 O ATOM 272 CB TYR A 17 -1.842 28.817 0.197 1.00 21.32 C ATOM 273 CG TYR A 17 -3.321 29.125 0.253 1.00 10.33 C ATOM 274 CD1 TYR A 17 -3.843 29.939 1.251 1.00 34.24 C ATOM 275 CD2 TYR A 17 -4.196 28.603 -0.691 1.00 33.23 C ATOM 276 CE1 TYR A 17 -5.194 30.223 1.307 1.00 12.02 C ATOM 277 CE2 TYR A 17 -5.548 28.883 -0.644 1.00 32.25 C ATOM 278 CZ TYR A 17 -6.042 29.693 0.357 1.00 13.13 C ATOM 279 OH TYR A 17 -7.389 29.973 0.409 1.00 44.35 O ATOM 0 H TYR A 17 0.774 28.969 -0.120 1.00 63.13 H new ATOM 0 HA TYR A 17 -1.584 29.625 -1.778 1.00 21.25 H new ATOM 0 HB2 TYR A 17 -1.708 27.765 -0.053 1.00 21.32 H new ATOM 0 HB3 TYR A 17 -1.411 28.967 1.187 1.00 21.32 H new ATOM 0 HD1 TYR A 17 -3.181 30.357 1.995 1.00 34.24 H new ATOM 0 HD2 TYR A 17 -3.813 27.967 -1.475 1.00 33.23 H new ATOM 0 HE1 TYR A 17 -5.584 30.856 2.090 1.00 12.02 H new ATOM 0 HE2 TYR A 17 -6.214 28.470 -1.387 1.00 32.25 H new ATOM 0 HH TYR A 17 -7.845 29.524 -0.333 1.00 44.35 H new ATOM 289 N SER A 18 0.049 31.514 0.288 1.00 2.21 N ATOM 290 CA SER A 18 0.201 32.877 0.785 1.00 62.23 C ATOM 291 C SER A 18 0.702 33.804 -0.318 1.00 42.32 C ATOM 292 O SER A 18 0.483 35.016 -0.274 1.00 74.45 O ATOM 293 CB SER A 18 1.169 32.905 1.969 1.00 11.44 C ATOM 294 OG SER A 18 1.683 34.210 2.177 1.00 72.42 O ATOM 0 H SER A 18 0.846 30.906 0.475 1.00 2.21 H new ATOM 0 HA SER A 18 -0.776 33.229 1.115 1.00 62.23 H new ATOM 0 HB2 SER A 18 0.657 32.565 2.869 1.00 11.44 H new ATOM 0 HB3 SER A 18 1.990 32.212 1.788 1.00 11.44 H new ATOM 0 HG SER A 18 1.286 34.593 2.987 1.00 72.42 H new ATOM 300 N LEU A 19 1.377 33.227 -1.306 1.00 53.35 N ATOM 301 CA LEU A 19 1.910 34.001 -2.423 1.00 30.35 C ATOM 302 C LEU A 19 0.867 34.156 -3.525 1.00 1.53 C ATOM 303 O LEU A 19 0.649 35.255 -4.037 1.00 50.21 O ATOM 304 CB LEU A 19 3.164 33.327 -2.983 1.00 31.14 C ATOM 305 CG LEU A 19 4.492 34.018 -2.672 1.00 64.54 C ATOM 306 CD1 LEU A 19 4.563 35.373 -3.359 1.00 73.42 C ATOM 307 CD2 LEU A 19 4.676 34.169 -1.169 1.00 45.24 C ATOM 0 H LEU A 19 1.568 32.226 -1.357 1.00 53.35 H new ATOM 0 HA LEU A 19 2.172 34.993 -2.054 1.00 30.35 H new ATOM 0 HB2 LEU A 19 3.208 32.309 -2.597 1.00 31.14 H new ATOM 0 HB3 LEU A 19 3.060 33.254 -4.066 1.00 31.14 H new ATOM 0 HG LEU A 19 5.301 33.397 -3.056 1.00 64.54 H new ATOM 0 HD11 LEU A 19 5.515 35.850 -3.126 1.00 73.42 H new ATOM 0 HD12 LEU A 19 4.479 35.239 -4.437 1.00 73.42 H new ATOM 0 HD13 LEU A 19 3.746 36.003 -3.007 1.00 73.42 H new ATOM 0 HD21 LEU A 19 5.626 34.663 -0.967 1.00 45.24 H new ATOM 0 HD22 LEU A 19 3.862 34.768 -0.761 1.00 45.24 H new ATOM 0 HD23 LEU A 19 4.672 33.185 -0.701 1.00 45.24 H new ATOM 319 N LEU A 20 0.224 33.051 -3.884 1.00 0.02 N ATOM 320 CA LEU A 20 -0.799 33.065 -4.924 1.00 63.51 C ATOM 321 C LEU A 20 -2.051 33.792 -4.447 1.00 13.42 C ATOM 322 O LEU A 20 -2.858 34.254 -5.252 1.00 73.05 O ATOM 323 CB LEU A 20 -1.152 31.635 -5.338 1.00 31.11 C ATOM 324 CG LEU A 20 -1.250 31.376 -6.842 1.00 11.23 C ATOM 325 CD1 LEU A 20 0.136 31.304 -7.462 1.00 64.23 C ATOM 326 CD2 LEU A 20 -2.026 30.095 -7.113 1.00 45.31 C ATOM 0 H LEU A 20 0.393 32.134 -3.471 1.00 0.02 H new ATOM 0 HA LEU A 20 -0.399 33.598 -5.786 1.00 63.51 H new ATOM 0 HB2 LEU A 20 -0.402 30.962 -4.922 1.00 31.11 H new ATOM 0 HB3 LEU A 20 -2.106 31.371 -4.881 1.00 31.11 H new ATOM 0 HG LEU A 20 -1.788 32.206 -7.301 1.00 11.23 H new ATOM 0 HD11 LEU A 20 0.047 31.119 -8.532 1.00 64.23 H new ATOM 0 HD12 LEU A 20 0.657 32.247 -7.299 1.00 64.23 H new ATOM 0 HD13 LEU A 20 0.700 30.494 -7.000 1.00 64.23 H new ATOM 0 HD21 LEU A 20 -2.086 29.926 -8.188 1.00 45.31 H new ATOM 0 HD22 LEU A 20 -1.517 29.254 -6.642 1.00 45.31 H new ATOM 0 HD23 LEU A 20 -3.032 30.185 -6.703 1.00 45.31 H new ATOM 338 N GLY A 21 -2.206 33.893 -3.130 1.00 22.10 N ATOM 339 CA GLY A 21 -3.361 34.568 -2.568 1.00 72.30 C ATOM 340 C GLY A 21 -3.256 36.077 -2.667 1.00 73.43 C ATOM 341 O GLY A 21 -4.262 36.766 -2.839 1.00 13.40 O ATOM 0 H GLY A 21 -1.552 33.519 -2.442 1.00 22.10 H new ATOM 0 HA2 GLY A 21 -4.260 34.235 -3.086 1.00 72.30 H new ATOM 0 HA3 GLY A 21 -3.471 34.282 -1.522 1.00 72.30 H new ATOM 345 N LEU A 22 -2.037 36.592 -2.558 1.00 22.34 N ATOM 346 CA LEU A 22 -1.804 38.030 -2.634 1.00 61.24 C ATOM 347 C LEU A 22 -1.375 38.438 -4.040 1.00 64.42 C ATOM 348 O LEU A 22 -1.623 39.562 -4.476 1.00 13.04 O ATOM 349 CB LEU A 22 -0.737 38.448 -1.621 1.00 41.44 C ATOM 350 CG LEU A 22 -0.992 39.763 -0.883 1.00 24.44 C ATOM 351 CD1 LEU A 22 -1.176 40.904 -1.871 1.00 64.30 C ATOM 352 CD2 LEU A 22 -2.208 39.638 0.023 1.00 0.13 C ATOM 0 H LEU A 22 -1.194 36.035 -2.417 1.00 22.34 H new ATOM 0 HA LEU A 22 -2.739 38.538 -2.397 1.00 61.24 H new ATOM 0 HB2 LEU A 22 -0.635 37.653 -0.882 1.00 41.44 H new ATOM 0 HB3 LEU A 22 0.218 38.525 -2.140 1.00 41.44 H new ATOM 0 HG LEU A 22 -0.123 39.984 -0.264 1.00 24.44 H new ATOM 0 HD11 LEU A 22 -1.356 41.831 -1.327 1.00 64.30 H new ATOM 0 HD12 LEU A 22 -0.277 41.009 -2.478 1.00 64.30 H new ATOM 0 HD13 LEU A 22 -2.027 40.692 -2.518 1.00 64.30 H new ATOM 0 HD21 LEU A 22 -2.375 40.583 0.540 1.00 0.13 H new ATOM 0 HD22 LEU A 22 -3.085 39.393 -0.576 1.00 0.13 H new ATOM 0 HD23 LEU A 22 -2.037 38.849 0.755 1.00 0.13 H new ATOM 364 N LYS A 23 -0.730 37.515 -4.747 1.00 51.52 N ATOM 365 CA LYS A 23 -0.269 37.776 -6.106 1.00 2.25 C ATOM 366 C LYS A 23 -1.417 37.658 -7.102 1.00 72.34 C ATOM 367 O LYS A 23 -1.312 38.113 -8.241 1.00 54.14 O ATOM 368 CB LYS A 23 0.850 36.802 -6.482 1.00 10.20 C ATOM 369 CG LYS A 23 2.151 37.054 -5.739 1.00 71.25 C ATOM 370 CD LYS A 23 2.906 38.237 -6.322 1.00 14.00 C ATOM 371 CE LYS A 23 4.033 38.685 -5.405 1.00 3.01 C ATOM 372 NZ LYS A 23 5.297 37.945 -5.677 1.00 53.42 N ATOM 0 H LYS A 23 -0.515 36.580 -4.401 1.00 51.52 H new ATOM 0 HA LYS A 23 0.117 38.795 -6.143 1.00 2.25 H new ATOM 0 HB2 LYS A 23 0.517 35.784 -6.280 1.00 10.20 H new ATOM 0 HB3 LYS A 23 1.035 36.870 -7.554 1.00 10.20 H new ATOM 0 HG2 LYS A 23 1.940 37.239 -4.686 1.00 71.25 H new ATOM 0 HG3 LYS A 23 2.777 36.163 -5.786 1.00 71.25 H new ATOM 0 HD2 LYS A 23 3.314 37.966 -7.296 1.00 14.00 H new ATOM 0 HD3 LYS A 23 2.217 39.066 -6.485 1.00 14.00 H new ATOM 0 HE2 LYS A 23 4.203 39.754 -5.534 1.00 3.01 H new ATOM 0 HE3 LYS A 23 3.739 38.532 -4.367 1.00 3.01 H new ATOM 0 HZ1 LYS A 23 6.016 38.218 -4.977 1.00 53.42 H new ATOM 0 HZ2 LYS A 23 5.121 36.922 -5.612 1.00 53.42 H new ATOM 0 HZ3 LYS A 23 5.637 38.178 -6.632 1.00 53.42 H new ATOM 386 N ASP A 24 -2.512 37.045 -6.666 1.00 72.02 N ATOM 387 CA ASP A 24 -3.681 36.869 -7.520 1.00 14.12 C ATOM 388 C ASP A 24 -4.410 38.194 -7.723 1.00 32.23 C ATOM 389 O ASP A 24 -4.997 38.434 -8.777 1.00 52.33 O ATOM 390 CB ASP A 24 -4.633 35.837 -6.912 1.00 3.33 C ATOM 391 CG ASP A 24 -5.993 35.840 -7.580 1.00 75.22 C ATOM 392 OD1 ASP A 24 -6.873 36.607 -7.134 1.00 64.12 O ATOM 393 OD2 ASP A 24 -6.179 35.075 -8.550 1.00 11.32 O ATOM 0 H ASP A 24 -2.615 36.662 -5.726 1.00 72.02 H new ATOM 0 HA ASP A 24 -3.340 36.510 -8.491 1.00 14.12 H new ATOM 0 HB2 ASP A 24 -4.191 34.844 -6.998 1.00 3.33 H new ATOM 0 HB3 ASP A 24 -4.754 36.041 -5.848 1.00 3.33 H new ATOM 398 N GLN A 25 -4.369 39.048 -6.705 1.00 43.24 N ATOM 399 CA GLN A 25 -5.027 40.348 -6.772 1.00 61.53 C ATOM 400 C GLN A 25 -4.037 41.440 -7.161 1.00 45.14 C ATOM 401 O GLN A 25 -4.232 42.612 -6.841 1.00 2.54 O ATOM 402 CB GLN A 25 -5.674 40.685 -5.428 1.00 73.30 C ATOM 403 CG GLN A 25 -7.173 40.923 -5.517 1.00 41.33 C ATOM 404 CD GLN A 25 -7.545 42.379 -5.313 1.00 74.44 C ATOM 405 OE1 GLN A 25 -7.425 43.196 -6.226 1.00 45.12 O ATOM 406 NE2 GLN A 25 -8.002 42.710 -4.111 1.00 42.33 N ATOM 0 H GLN A 25 -3.888 38.863 -5.825 1.00 43.24 H new ATOM 0 HA GLN A 25 -5.801 40.296 -7.537 1.00 61.53 H new ATOM 0 HB2 GLN A 25 -5.485 39.871 -4.729 1.00 73.30 H new ATOM 0 HB3 GLN A 25 -5.197 41.575 -5.018 1.00 73.30 H new ATOM 0 HG2 GLN A 25 -7.532 40.593 -6.492 1.00 41.33 H new ATOM 0 HG3 GLN A 25 -7.679 40.314 -4.768 1.00 41.33 H new ATOM 0 HE21 GLN A 25 -8.085 42.000 -3.384 1.00 42.33 H new ATOM 0 HE22 GLN A 25 -8.270 43.674 -3.915 1.00 42.33 H new ATOM 415 N VAL A 26 -2.972 41.048 -7.855 1.00 33.24 N ATOM 416 CA VAL A 26 -1.951 41.994 -8.288 1.00 71.24 C ATOM 417 C VAL A 26 -1.467 41.672 -9.698 1.00 13.31 C ATOM 418 O VAL A 26 -1.383 40.498 -10.053 1.00 30.44 O ATOM 419 CB VAL A 26 -0.744 41.995 -7.331 1.00 55.21 C ATOM 420 CG1 VAL A 26 0.299 43.004 -7.788 1.00 35.21 C ATOM 421 CG2 VAL A 26 -1.194 42.289 -5.908 1.00 34.31 C ATOM 0 H VAL A 26 -2.795 40.082 -8.129 1.00 33.24 H new ATOM 0 HA VAL A 26 -2.411 42.982 -8.281 1.00 71.24 H new ATOM 0 HB VAL A 26 -0.288 41.005 -7.347 1.00 55.21 H new ATOM 0 HG11 VAL A 26 1.144 42.991 -7.100 1.00 35.21 H new ATOM 0 HG12 VAL A 26 0.642 42.744 -8.789 1.00 35.21 H new ATOM 0 HG13 VAL A 26 -0.141 44.001 -7.803 1.00 35.21 H new ATOM 0 HG21 VAL A 26 -0.329 42.286 -5.245 1.00 34.31 H new ATOM 0 HG22 VAL A 26 -1.675 43.267 -5.873 1.00 34.31 H new ATOM 0 HG23 VAL A 26 -1.901 41.525 -5.585 1.00 34.31 H new HETATM 431 N NH2 A 27 -1.163 42.711 -10.462 1.00 61.24 N TER 434 NH2 A 27