USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 9 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.5) USER MOD Single : A 10 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00627) USER MOD Single : A 14 THR OG1 : rot 130:sc= -1.1 USER MOD Single : A 18 TYR OH : rot -81:sc= 0.0467 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.001) USER MOD Single : A 21 TYR OH : rot -150:sc= -0.993 USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00307) USER MOD Single : A 24 HIS : no HD1:sc= -0.405 K(o=-0.41,f=-1.3) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00353 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 5.382 -2.068 -3.520 1.00 22.12 N ATOM 33 CA LYS A 3 6.670 -2.004 -4.200 1.00 62.11 C ATOM 34 C LYS A 3 7.524 -3.223 -3.864 1.00 41.43 C ATOM 35 O LYS A 3 8.273 -3.717 -4.706 1.00 31.30 O ATOM 36 CB LYS A 3 7.413 -0.724 -3.810 1.00 62.30 C ATOM 37 CG LYS A 3 6.566 0.531 -3.929 1.00 63.01 C ATOM 38 CD LYS A 3 7.250 1.586 -4.783 1.00 31.04 C ATOM 39 CE LYS A 3 6.937 2.990 -4.289 1.00 44.42 C ATOM 40 NZ LYS A 3 7.864 3.416 -3.204 1.00 41.22 N ATOM 0 HA LYS A 3 6.486 -1.997 -5.274 1.00 62.11 H new ATOM 0 HB2 LYS A 3 7.767 -0.818 -2.783 1.00 62.30 H new ATOM 0 HB3 LYS A 3 8.295 -0.619 -4.442 1.00 62.30 H new ATOM 0 HG2 LYS A 3 5.599 0.279 -4.365 1.00 63.01 H new ATOM 0 HG3 LYS A 3 6.372 0.935 -2.936 1.00 63.01 H new ATOM 0 HD2 LYS A 3 8.328 1.425 -4.768 1.00 31.04 H new ATOM 0 HD3 LYS A 3 6.927 1.483 -5.819 1.00 31.04 H new ATOM 0 HE2 LYS A 3 7.005 3.691 -5.121 1.00 44.42 H new ATOM 0 HE3 LYS A 3 5.910 3.026 -3.925 1.00 44.42 H new ATOM 0 HZ1 LYS A 3 7.618 4.378 -2.895 1.00 41.22 H new ATOM 0 HZ2 LYS A 3 7.781 2.762 -2.400 1.00 41.22 H new ATOM 0 HZ3 LYS A 3 8.842 3.406 -3.559 1.00 41.22 H new ATOM 54 N GLU A 4 7.404 -3.701 -2.630 1.00 25.51 N ATOM 55 CA GLU A 4 8.166 -4.863 -2.185 1.00 13.23 C ATOM 56 C GLU A 4 7.487 -6.158 -2.621 1.00 61.12 C ATOM 57 O GLU A 4 8.153 -7.138 -2.957 1.00 34.44 O ATOM 58 CB GLU A 4 8.323 -4.844 -0.663 1.00 21.41 C ATOM 59 CG GLU A 4 8.890 -3.541 -0.125 1.00 65.44 C ATOM 60 CD GLU A 4 9.601 -3.718 1.203 1.00 71.25 C ATOM 61 OE1 GLU A 4 10.271 -4.757 1.382 1.00 1.44 O ATOM 62 OE2 GLU A 4 9.487 -2.819 2.061 1.00 32.15 O ATOM 0 H GLU A 4 6.788 -3.303 -1.921 1.00 25.51 H new ATOM 0 HA GLU A 4 9.153 -4.817 -2.646 1.00 13.23 H new ATOM 0 HB2 GLU A 4 7.351 -5.024 -0.204 1.00 21.41 H new ATOM 0 HB3 GLU A 4 8.974 -5.665 -0.363 1.00 21.41 H new ATOM 0 HG2 GLU A 4 9.586 -3.124 -0.853 1.00 65.44 H new ATOM 0 HG3 GLU A 4 8.082 -2.819 -0.007 1.00 65.44 H new ATOM 69 N HIS A 5 6.158 -6.155 -2.614 1.00 12.54 N ATOM 70 CA HIS A 5 5.388 -7.329 -3.009 1.00 11.35 C ATOM 71 C HIS A 5 5.419 -7.515 -4.523 1.00 1.15 C ATOM 72 O HIS A 5 5.617 -8.625 -5.017 1.00 31.22 O ATOM 73 CB HIS A 5 3.942 -7.202 -2.528 1.00 51.23 C ATOM 74 CG HIS A 5 3.154 -8.469 -2.659 1.00 52.43 C ATOM 75 ND1 HIS A 5 3.528 -9.653 -2.061 1.00 64.32 N ATOM 76 CD2 HIS A 5 2.004 -8.731 -3.324 1.00 21.44 C ATOM 77 CE1 HIS A 5 2.644 -10.590 -2.353 1.00 63.34 C ATOM 78 NE2 HIS A 5 1.709 -10.057 -3.118 1.00 52.40 N ATOM 0 H HIS A 5 5.592 -5.352 -2.339 1.00 12.54 H new ATOM 0 HA HIS A 5 5.842 -8.204 -2.544 1.00 11.35 H new ATOM 0 HB2 HIS A 5 3.941 -6.890 -1.484 1.00 51.23 H new ATOM 0 HB3 HIS A 5 3.446 -6.415 -3.097 1.00 51.23 H new ATOM 0 HD2 HIS A 5 1.427 -8.029 -3.907 1.00 21.44 H new ATOM 0 HE1 HIS A 5 2.680 -11.617 -2.022 1.00 63.34 H new ATOM 0 HE2 HIS A 5 0.899 -10.550 -3.495 1.00 52.40 H new ATOM 86 N ILE A 6 5.222 -6.422 -5.252 1.00 71.12 N ATOM 87 CA ILE A 6 5.228 -6.466 -6.709 1.00 51.32 C ATOM 88 C ILE A 6 6.504 -7.114 -7.234 1.00 43.25 C ATOM 89 O ILE A 6 6.508 -7.728 -8.302 1.00 50.34 O ATOM 90 CB ILE A 6 5.094 -5.056 -7.315 1.00 63.11 C ATOM 91 CG1 ILE A 6 4.628 -5.145 -8.770 1.00 0.43 C ATOM 92 CG2 ILE A 6 6.418 -4.312 -7.222 1.00 0.01 C ATOM 93 CD1 ILE A 6 4.468 -3.796 -9.436 1.00 34.11 C ATOM 0 H ILE A 6 5.056 -5.496 -4.858 1.00 71.12 H new ATOM 0 HA ILE A 6 4.369 -7.065 -7.010 1.00 51.32 H new ATOM 0 HB ILE A 6 4.347 -4.502 -6.747 1.00 63.11 H new ATOM 0 HG12 ILE A 6 5.345 -5.739 -9.337 1.00 0.43 H new ATOM 0 HG13 ILE A 6 3.676 -5.675 -8.807 1.00 0.43 H new ATOM 0 HG21 ILE A 6 6.308 -3.317 -7.654 1.00 0.01 H new ATOM 0 HG22 ILE A 6 6.712 -4.223 -6.176 1.00 0.01 H new ATOM 0 HG23 ILE A 6 7.184 -4.862 -7.769 1.00 0.01 H new ATOM 0 HD11 ILE A 6 4.136 -3.935 -10.465 1.00 34.11 H new ATOM 0 HD12 ILE A 6 3.729 -3.207 -8.892 1.00 34.11 H new ATOM 0 HD13 ILE A 6 5.424 -3.272 -9.431 1.00 34.11 H new ATOM 105 N LEU A 7 7.587 -6.975 -6.477 1.00 34.12 N ATOM 106 CA LEU A 7 8.871 -7.549 -6.864 1.00 54.15 C ATOM 107 C LEU A 7 8.719 -9.020 -7.238 1.00 40.14 C ATOM 108 O LEU A 7 9.398 -9.515 -8.137 1.00 72.15 O ATOM 109 CB LEU A 7 9.882 -7.402 -5.726 1.00 53.11 C ATOM 110 CG LEU A 7 11.129 -6.574 -6.039 1.00 13.23 C ATOM 111 CD1 LEU A 7 10.743 -5.159 -6.442 1.00 32.12 C ATOM 112 CD2 LEU A 7 12.068 -6.552 -4.842 1.00 1.12 C ATOM 0 H LEU A 7 7.601 -6.469 -5.591 1.00 34.12 H new ATOM 0 HA LEU A 7 9.235 -7.007 -7.737 1.00 54.15 H new ATOM 0 HB2 LEU A 7 9.375 -6.951 -4.873 1.00 53.11 H new ATOM 0 HB3 LEU A 7 10.200 -8.398 -5.418 1.00 53.11 H new ATOM 0 HG LEU A 7 11.650 -7.039 -6.876 1.00 13.23 H new ATOM 0 HD11 LEU A 7 11.643 -4.585 -6.661 1.00 32.12 H new ATOM 0 HD12 LEU A 7 10.110 -5.193 -7.329 1.00 32.12 H new ATOM 0 HD13 LEU A 7 10.199 -4.684 -5.626 1.00 32.12 H new ATOM 0 HD21 LEU A 7 12.950 -5.958 -5.082 1.00 1.12 H new ATOM 0 HD22 LEU A 7 11.556 -6.112 -3.986 1.00 1.12 H new ATOM 0 HD23 LEU A 7 12.371 -7.570 -4.599 1.00 1.12 H new ATOM 124 N ALA A 8 7.823 -9.712 -6.543 1.00 74.44 N ATOM 125 CA ALA A 8 7.579 -11.125 -6.805 1.00 74.42 C ATOM 126 C ALA A 8 6.794 -11.317 -8.099 1.00 4.40 C ATOM 127 O ALA A 8 7.012 -12.283 -8.829 1.00 53.13 O ATOM 128 CB ALA A 8 6.836 -11.758 -5.637 1.00 63.14 C ATOM 0 H ALA A 8 7.254 -9.317 -5.794 1.00 74.44 H new ATOM 0 HA ALA A 8 8.544 -11.619 -6.919 1.00 74.42 H new ATOM 0 HB1 ALA A 8 6.661 -12.813 -5.846 1.00 63.14 H new ATOM 0 HB2 ALA A 8 7.434 -11.662 -4.731 1.00 63.14 H new ATOM 0 HB3 ALA A 8 5.881 -11.252 -5.496 1.00 63.14 H new ATOM 134 N GLN A 9 5.882 -10.390 -8.375 1.00 63.10 N ATOM 135 CA GLN A 9 5.065 -10.459 -9.581 1.00 1.33 C ATOM 136 C GLN A 9 5.940 -10.521 -10.828 1.00 52.34 C ATOM 137 O GLN A 9 5.833 -11.449 -11.630 1.00 35.44 O ATOM 138 CB GLN A 9 4.130 -9.250 -9.658 1.00 64.31 C ATOM 139 CG GLN A 9 2.660 -9.609 -9.518 1.00 53.32 C ATOM 140 CD GLN A 9 2.399 -10.570 -8.375 1.00 5.42 C ATOM 141 OE1 GLN A 9 2.230 -11.771 -8.585 1.00 13.03 O ATOM 142 NE2 GLN A 9 2.367 -10.044 -7.156 1.00 32.44 N ATOM 0 H GLN A 9 5.690 -9.583 -7.781 1.00 63.10 H new ATOM 0 HA GLN A 9 4.467 -11.369 -9.534 1.00 1.33 H new ATOM 0 HB2 GLN A 9 4.399 -8.542 -8.874 1.00 64.31 H new ATOM 0 HB3 GLN A 9 4.283 -8.743 -10.611 1.00 64.31 H new ATOM 0 HG2 GLN A 9 2.081 -8.699 -9.361 1.00 53.32 H new ATOM 0 HG3 GLN A 9 2.309 -10.054 -10.449 1.00 53.32 H new ATOM 0 HE21 GLN A 9 2.512 -9.042 -7.029 1.00 32.44 H new ATOM 0 HE22 GLN A 9 2.197 -10.642 -6.347 1.00 32.44 H new ATOM 151 N LYS A 10 6.806 -9.526 -10.988 1.00 13.31 N ATOM 152 CA LYS A 10 7.701 -9.466 -12.138 1.00 34.35 C ATOM 153 C LYS A 10 8.483 -10.767 -12.286 1.00 20.33 C ATOM 154 O LYS A 10 8.868 -11.147 -13.391 1.00 24.22 O ATOM 155 CB LYS A 10 8.669 -8.290 -11.996 1.00 11.31 C ATOM 156 CG LYS A 10 9.881 -8.600 -11.135 1.00 43.02 C ATOM 157 CD LYS A 10 11.046 -9.101 -11.973 1.00 1.15 C ATOM 158 CE LYS A 10 11.984 -9.977 -11.156 1.00 14.02 C ATOM 159 NZ LYS A 10 13.205 -10.349 -11.923 1.00 14.30 N ATOM 0 H LYS A 10 6.907 -8.749 -10.335 1.00 13.31 H new ATOM 0 HA LYS A 10 7.095 -9.323 -13.032 1.00 34.35 H new ATOM 0 HB2 LYS A 10 9.006 -7.986 -12.987 1.00 11.31 H new ATOM 0 HB3 LYS A 10 8.136 -7.442 -11.567 1.00 11.31 H new ATOM 0 HG2 LYS A 10 10.181 -7.704 -10.591 1.00 43.02 H new ATOM 0 HG3 LYS A 10 9.617 -9.351 -10.391 1.00 43.02 H new ATOM 0 HD2 LYS A 10 10.667 -9.667 -12.824 1.00 1.15 H new ATOM 0 HD3 LYS A 10 11.598 -8.252 -12.376 1.00 1.15 H new ATOM 0 HE2 LYS A 10 12.273 -9.450 -10.247 1.00 14.02 H new ATOM 0 HE3 LYS A 10 11.460 -10.881 -10.847 1.00 14.02 H new ATOM 0 HZ1 LYS A 10 13.595 -11.236 -11.546 1.00 14.30 H new ATOM 0 HZ2 LYS A 10 12.960 -10.477 -12.925 1.00 14.30 H new ATOM 0 HZ3 LYS A 10 13.914 -9.594 -11.834 1.00 14.30 H new ATOM 173 N GLU A 11 8.712 -11.446 -11.166 1.00 4.43 N ATOM 174 CA GLU A 11 9.448 -12.704 -11.173 1.00 24.41 C ATOM 175 C GLU A 11 8.561 -13.851 -11.650 1.00 43.45 C ATOM 176 O GLU A 11 9.032 -14.788 -12.295 1.00 40.21 O ATOM 177 CB GLU A 11 9.990 -13.012 -9.775 1.00 71.33 C ATOM 178 CG GLU A 11 11.438 -13.471 -9.771 1.00 45.22 C ATOM 179 CD GLU A 11 11.583 -14.943 -9.440 1.00 63.53 C ATOM 180 OE1 GLU A 11 12.211 -15.671 -10.238 1.00 72.22 O ATOM 181 OE2 GLU A 11 11.069 -15.368 -8.385 1.00 25.34 O ATOM 0 H GLU A 11 8.398 -11.146 -10.243 1.00 4.43 H new ATOM 0 HA GLU A 11 10.284 -12.602 -11.865 1.00 24.41 H new ATOM 0 HB2 GLU A 11 9.899 -12.120 -9.155 1.00 71.33 H new ATOM 0 HB3 GLU A 11 9.372 -13.784 -9.317 1.00 71.33 H new ATOM 0 HG2 GLU A 11 11.879 -13.277 -10.749 1.00 45.22 H new ATOM 0 HG3 GLU A 11 12.000 -12.882 -9.046 1.00 45.22 H new ATOM 188 N VAL A 12 7.274 -13.769 -11.329 1.00 1.53 N ATOM 189 CA VAL A 12 6.320 -14.798 -11.725 1.00 1.45 C ATOM 190 C VAL A 12 6.321 -14.995 -13.236 1.00 74.22 C ATOM 191 O VAL A 12 6.735 -16.042 -13.736 1.00 54.15 O ATOM 192 CB VAL A 12 4.893 -14.447 -11.264 1.00 52.52 C ATOM 193 CG1 VAL A 12 3.904 -15.501 -11.738 1.00 23.24 C ATOM 194 CG2 VAL A 12 4.843 -14.298 -9.751 1.00 72.20 C ATOM 0 H VAL A 12 6.868 -13.000 -10.796 1.00 1.53 H new ATOM 0 HA VAL A 12 6.632 -15.723 -11.241 1.00 1.45 H new ATOM 0 HB VAL A 12 4.611 -13.493 -11.709 1.00 52.52 H new ATOM 0 HG11 VAL A 12 2.901 -15.236 -11.403 1.00 23.24 H new ATOM 0 HG12 VAL A 12 3.921 -15.552 -12.827 1.00 23.24 H new ATOM 0 HG13 VAL A 12 4.180 -16.471 -11.325 1.00 23.24 H new ATOM 0 HG21 VAL A 12 3.827 -14.050 -9.443 1.00 72.20 H new ATOM 0 HG22 VAL A 12 5.145 -15.235 -9.283 1.00 72.20 H new ATOM 0 HG23 VAL A 12 5.520 -13.502 -9.441 1.00 72.20 H new ATOM 204 N LEU A 13 5.855 -13.983 -13.960 1.00 34.24 N ATOM 205 CA LEU A 13 5.801 -14.045 -15.416 1.00 44.42 C ATOM 206 C LEU A 13 7.161 -14.423 -15.995 1.00 71.12 C ATOM 207 O LEU A 13 8.155 -14.505 -15.273 1.00 41.10 O ATOM 208 CB LEU A 13 5.348 -12.700 -15.987 1.00 11.33 C ATOM 209 CG LEU A 13 4.059 -12.122 -15.400 1.00 44.01 C ATOM 210 CD1 LEU A 13 3.187 -13.231 -14.833 1.00 52.00 C ATOM 211 CD2 LEU A 13 4.377 -11.090 -14.328 1.00 24.01 C ATOM 0 H LEU A 13 5.509 -13.110 -13.562 1.00 34.24 H new ATOM 0 HA LEU A 13 5.080 -14.813 -15.696 1.00 44.42 H new ATOM 0 HB2 LEU A 13 6.149 -11.976 -15.837 1.00 11.33 H new ATOM 0 HB3 LEU A 13 5.216 -12.811 -17.063 1.00 11.33 H new ATOM 0 HG LEU A 13 3.508 -11.627 -16.200 1.00 44.01 H new ATOM 0 HD11 LEU A 13 2.275 -12.801 -14.420 1.00 52.00 H new ATOM 0 HD12 LEU A 13 2.930 -13.934 -15.626 1.00 52.00 H new ATOM 0 HD13 LEU A 13 3.730 -13.755 -14.046 1.00 52.00 H new ATOM 0 HD21 LEU A 13 3.448 -10.689 -13.922 1.00 24.01 H new ATOM 0 HD22 LEU A 13 4.950 -11.560 -13.529 1.00 24.01 H new ATOM 0 HD23 LEU A 13 4.961 -10.280 -14.765 1.00 24.01 H new ATOM 223 N THR A 14 7.198 -14.651 -17.304 1.00 61.34 N ATOM 224 CA THR A 14 8.435 -15.020 -17.981 1.00 41.12 C ATOM 225 C THR A 14 9.445 -13.878 -17.942 1.00 34.34 C ATOM 226 O THR A 14 9.097 -12.717 -17.726 1.00 73.13 O ATOM 227 CB THR A 14 8.178 -15.412 -19.448 1.00 55.45 C ATOM 228 OG1 THR A 14 8.078 -14.236 -20.259 1.00 42.43 O ATOM 229 CG2 THR A 14 6.901 -16.230 -19.574 1.00 41.31 C ATOM 0 H THR A 14 6.385 -14.587 -17.917 1.00 61.34 H new ATOM 0 HA THR A 14 8.841 -15.880 -17.449 1.00 41.12 H new ATOM 0 HB THR A 14 9.016 -16.020 -19.791 1.00 55.45 H new ATOM 0 HG1 THR A 14 8.664 -14.326 -21.040 1.00 42.43 H new ATOM 0 HG21 THR A 14 6.740 -16.495 -20.619 1.00 41.31 H new ATOM 0 HG22 THR A 14 6.991 -17.139 -18.979 1.00 41.31 H new ATOM 0 HG23 THR A 14 6.056 -15.643 -19.215 1.00 41.31 H new ATOM 237 N PRO A 15 10.726 -14.213 -18.155 1.00 11.23 N ATOM 238 CA PRO A 15 11.812 -13.229 -18.150 1.00 3.35 C ATOM 239 C PRO A 15 11.754 -12.294 -19.353 1.00 71.42 C ATOM 240 O PRO A 15 12.303 -11.193 -19.323 1.00 2.34 O ATOM 241 CB PRO A 15 13.074 -14.093 -18.204 1.00 63.25 C ATOM 242 CG PRO A 15 12.636 -15.362 -18.851 1.00 25.12 C ATOM 243 CD PRO A 15 11.213 -15.577 -18.418 1.00 33.53 C ATOM 0 HA PRO A 15 11.764 -12.574 -17.280 1.00 3.35 H new ATOM 0 HB2 PRO A 15 13.862 -13.607 -18.779 1.00 63.25 H new ATOM 0 HB3 PRO A 15 13.473 -14.274 -17.206 1.00 63.25 H new ATOM 0 HG2 PRO A 15 12.707 -15.292 -19.936 1.00 25.12 H new ATOM 0 HG3 PRO A 15 13.268 -16.195 -18.543 1.00 25.12 H new ATOM 0 HD2 PRO A 15 10.627 -16.070 -19.194 1.00 33.53 H new ATOM 0 HD3 PRO A 15 11.154 -16.203 -17.528 1.00 33.53 H new ATOM 251 N ILE A 16 11.085 -12.741 -20.411 1.00 0.21 N ATOM 252 CA ILE A 16 10.954 -11.943 -21.624 1.00 21.12 C ATOM 253 C ILE A 16 9.728 -11.039 -21.558 1.00 34.43 C ATOM 254 O ILE A 16 9.715 -9.951 -22.132 1.00 23.21 O ATOM 255 CB ILE A 16 10.854 -12.834 -22.876 1.00 22.42 C ATOM 256 CG1 ILE A 16 12.243 -13.324 -23.292 1.00 52.23 C ATOM 257 CG2 ILE A 16 10.190 -12.075 -24.015 1.00 24.21 C ATOM 258 CD1 ILE A 16 12.248 -14.736 -23.833 1.00 65.34 C ATOM 0 H ILE A 16 10.626 -13.651 -20.453 1.00 0.21 H new ATOM 0 HA ILE A 16 11.852 -11.329 -21.696 1.00 21.12 H new ATOM 0 HB ILE A 16 10.240 -13.702 -22.638 1.00 22.42 H new ATOM 0 HG12 ILE A 16 12.645 -12.652 -24.050 1.00 52.23 H new ATOM 0 HG13 ILE A 16 12.911 -13.270 -22.432 1.00 52.23 H new ATOM 0 HG21 ILE A 16 10.127 -12.718 -24.893 1.00 24.21 H new ATOM 0 HG22 ILE A 16 9.187 -11.772 -23.714 1.00 24.21 H new ATOM 0 HG23 ILE A 16 10.780 -11.190 -24.255 1.00 24.21 H new ATOM 0 HD11 ILE A 16 13.265 -15.017 -24.108 1.00 65.34 H new ATOM 0 HD12 ILE A 16 11.877 -15.419 -23.069 1.00 65.34 H new ATOM 0 HD13 ILE A 16 11.606 -14.791 -24.712 1.00 65.34 H new ATOM 270 N GLU A 17 8.699 -11.498 -20.852 1.00 13.01 N ATOM 271 CA GLU A 17 7.467 -10.730 -20.710 1.00 45.40 C ATOM 272 C GLU A 17 7.592 -9.705 -19.586 1.00 32.43 C ATOM 273 O GLU A 17 7.060 -8.599 -19.678 1.00 1.32 O ATOM 274 CB GLU A 17 6.286 -11.663 -20.436 1.00 43.12 C ATOM 275 CG GLU A 17 5.627 -12.196 -21.697 1.00 72.00 C ATOM 276 CD GLU A 17 6.379 -13.367 -22.299 1.00 23.15 C ATOM 277 OE1 GLU A 17 5.798 -14.470 -22.371 1.00 63.34 O ATOM 278 OE2 GLU A 17 7.548 -13.181 -22.696 1.00 2.11 O ATOM 0 H GLU A 17 8.694 -12.397 -20.370 1.00 13.01 H new ATOM 0 HA GLU A 17 7.290 -10.199 -21.645 1.00 45.40 H new ATOM 0 HB2 GLU A 17 6.630 -12.503 -19.833 1.00 43.12 H new ATOM 0 HB3 GLU A 17 5.542 -11.130 -19.845 1.00 43.12 H new ATOM 0 HG2 GLU A 17 4.607 -12.504 -21.467 1.00 72.00 H new ATOM 0 HG3 GLU A 17 5.560 -11.395 -22.433 1.00 72.00 H new ATOM 285 N TYR A 18 8.297 -10.083 -18.525 1.00 52.11 N ATOM 286 CA TYR A 18 8.489 -9.200 -17.381 1.00 50.51 C ATOM 287 C TYR A 18 9.059 -7.855 -17.821 1.00 40.52 C ATOM 288 O TYR A 18 8.681 -6.807 -17.297 1.00 63.31 O ATOM 289 CB TYR A 18 9.421 -9.851 -16.358 1.00 11.10 C ATOM 290 CG TYR A 18 10.661 -9.038 -16.065 1.00 4.52 C ATOM 291 CD1 TYR A 18 10.606 -7.927 -15.232 1.00 5.41 C ATOM 292 CD2 TYR A 18 11.888 -9.379 -16.621 1.00 72.12 C ATOM 293 CE1 TYR A 18 11.737 -7.180 -14.962 1.00 10.13 C ATOM 294 CE2 TYR A 18 13.024 -8.639 -16.355 1.00 74.23 C ATOM 295 CZ TYR A 18 12.943 -7.541 -15.525 1.00 41.53 C ATOM 296 OH TYR A 18 14.072 -6.800 -15.259 1.00 61.01 O ATOM 0 H TYR A 18 8.745 -10.995 -18.434 1.00 52.11 H new ATOM 0 HA TYR A 18 7.517 -9.029 -16.919 1.00 50.51 H new ATOM 0 HB2 TYR A 18 8.873 -10.010 -15.429 1.00 11.10 H new ATOM 0 HB3 TYR A 18 9.719 -10.833 -16.724 1.00 11.10 H new ATOM 0 HD1 TYR A 18 9.663 -7.642 -14.788 1.00 5.41 H new ATOM 0 HD2 TYR A 18 11.955 -10.238 -17.273 1.00 72.12 H new ATOM 0 HE1 TYR A 18 11.677 -6.318 -14.314 1.00 10.13 H new ATOM 0 HE2 TYR A 18 13.970 -8.919 -16.795 1.00 74.23 H new ATOM 0 HH TYR A 18 14.087 -6.008 -15.836 1.00 61.01 H new ATOM 306 N GLU A 19 9.971 -7.893 -18.788 1.00 75.31 N ATOM 307 CA GLU A 19 10.593 -6.678 -19.299 1.00 43.21 C ATOM 308 C GLU A 19 9.537 -5.642 -19.675 1.00 25.12 C ATOM 309 O GLU A 19 9.769 -4.437 -19.572 1.00 24.12 O ATOM 310 CB GLU A 19 11.465 -6.997 -20.515 1.00 64.51 C ATOM 311 CG GLU A 19 12.930 -6.641 -20.324 1.00 51.44 C ATOM 312 CD GLU A 19 13.844 -7.845 -20.443 1.00 10.22 C ATOM 313 OE1 GLU A 19 14.138 -8.470 -19.402 1.00 44.14 O ATOM 314 OE2 GLU A 19 14.265 -8.162 -21.575 1.00 12.22 O ATOM 0 H GLU A 19 10.295 -8.752 -19.233 1.00 75.31 H new ATOM 0 HA GLU A 19 11.220 -6.263 -18.510 1.00 43.21 H new ATOM 0 HB2 GLU A 19 11.385 -8.060 -20.740 1.00 64.51 H new ATOM 0 HB3 GLU A 19 11.079 -6.458 -21.380 1.00 64.51 H new ATOM 0 HG2 GLU A 19 13.219 -5.896 -21.066 1.00 51.44 H new ATOM 0 HG3 GLU A 19 13.064 -6.184 -19.344 1.00 51.44 H new ATOM 321 N HIS A 20 8.377 -6.121 -20.112 1.00 13.54 N ATOM 322 CA HIS A 20 7.284 -5.237 -20.503 1.00 43.20 C ATOM 323 C HIS A 20 6.411 -4.888 -19.302 1.00 12.32 C ATOM 324 O HIS A 20 5.779 -3.831 -19.267 1.00 64.31 O ATOM 325 CB HIS A 20 6.435 -5.893 -21.592 1.00 41.43 C ATOM 326 CG HIS A 20 6.975 -5.692 -22.975 1.00 25.52 C ATOM 327 ND1 HIS A 20 6.429 -4.802 -23.875 1.00 2.13 N ATOM 328 CD2 HIS A 20 8.021 -6.273 -23.609 1.00 53.14 C ATOM 329 CE1 HIS A 20 7.114 -4.845 -25.004 1.00 12.53 C ATOM 330 NE2 HIS A 20 8.085 -5.729 -24.869 1.00 24.03 N ATOM 0 H HIS A 20 8.169 -7.115 -20.204 1.00 13.54 H new ATOM 0 HA HIS A 20 7.716 -4.316 -20.895 1.00 43.20 H new ATOM 0 HB2 HIS A 20 6.363 -6.962 -21.391 1.00 41.43 H new ATOM 0 HB3 HIS A 20 5.423 -5.491 -21.544 1.00 41.43 H new ATOM 0 HD2 HIS A 20 8.681 -7.024 -23.201 1.00 53.14 H new ATOM 0 HE1 HIS A 20 6.914 -4.257 -25.887 1.00 12.53 H new ATOM 0 HE2 HIS A 20 8.771 -5.969 -25.584 1.00 24.03 H new ATOM 338 N TYR A 21 6.379 -5.782 -18.320 1.00 2.31 N ATOM 339 CA TYR A 21 5.581 -5.569 -17.118 1.00 73.55 C ATOM 340 C TYR A 21 5.935 -4.242 -16.456 1.00 44.20 C ATOM 341 O TYR A 21 5.103 -3.624 -15.792 1.00 40.54 O ATOM 342 CB TYR A 21 5.793 -6.718 -16.130 1.00 53.25 C ATOM 343 CG TYR A 21 6.087 -6.257 -14.721 1.00 20.22 C ATOM 344 CD1 TYR A 21 5.081 -6.200 -13.764 1.00 24.15 C ATOM 345 CD2 TYR A 21 7.370 -5.878 -14.346 1.00 61.11 C ATOM 346 CE1 TYR A 21 5.345 -5.779 -12.474 1.00 63.24 C ATOM 347 CE2 TYR A 21 7.643 -5.457 -13.059 1.00 65.41 C ATOM 348 CZ TYR A 21 6.628 -5.409 -12.127 1.00 71.50 C ATOM 349 OH TYR A 21 6.896 -4.990 -10.844 1.00 51.42 O ATOM 0 H TYR A 21 6.896 -6.661 -18.333 1.00 2.31 H new ATOM 0 HA TYR A 21 4.531 -5.539 -17.410 1.00 73.55 H new ATOM 0 HB2 TYR A 21 4.902 -7.346 -16.120 1.00 53.25 H new ATOM 0 HB3 TYR A 21 6.617 -7.339 -16.480 1.00 53.25 H new ATOM 0 HD1 TYR A 21 4.076 -6.490 -14.033 1.00 24.15 H new ATOM 0 HD2 TYR A 21 8.168 -5.913 -15.073 1.00 61.11 H new ATOM 0 HE1 TYR A 21 4.552 -5.740 -11.742 1.00 63.24 H new ATOM 0 HE2 TYR A 21 8.646 -5.167 -12.784 1.00 65.41 H new ATOM 0 HH TYR A 21 7.636 -4.348 -10.857 1.00 51.42 H new ATOM 359 N VAL A 22 7.178 -3.809 -16.642 1.00 4.41 N ATOM 360 CA VAL A 22 7.645 -2.554 -16.065 1.00 11.42 C ATOM 361 C VAL A 22 7.196 -1.362 -16.904 1.00 31.42 C ATOM 362 O VAL A 22 7.146 -0.231 -16.420 1.00 64.31 O ATOM 363 CB VAL A 22 9.180 -2.530 -15.940 1.00 11.24 C ATOM 364 CG1 VAL A 22 9.660 -1.149 -15.519 1.00 21.23 C ATOM 365 CG2 VAL A 22 9.650 -3.590 -14.955 1.00 42.12 C ATOM 0 H VAL A 22 7.880 -4.309 -17.188 1.00 4.41 H new ATOM 0 HA VAL A 22 7.206 -2.481 -15.070 1.00 11.42 H new ATOM 0 HB VAL A 22 9.611 -2.756 -16.915 1.00 11.24 H new ATOM 0 HG11 VAL A 22 10.747 -1.151 -15.436 1.00 21.23 H new ATOM 0 HG12 VAL A 22 9.355 -0.415 -16.264 1.00 21.23 H new ATOM 0 HG13 VAL A 22 9.223 -0.890 -14.555 1.00 21.23 H new ATOM 0 HG21 VAL A 22 10.737 -3.559 -14.879 1.00 42.12 H new ATOM 0 HG22 VAL A 22 9.212 -3.397 -13.976 1.00 42.12 H new ATOM 0 HG23 VAL A 22 9.338 -4.575 -15.304 1.00 42.12 H new ATOM 375 N LYS A 23 6.869 -1.624 -18.165 1.00 14.23 N ATOM 376 CA LYS A 23 6.421 -0.574 -19.073 1.00 23.42 C ATOM 377 C LYS A 23 5.147 0.086 -18.556 1.00 22.13 C ATOM 378 O LYS A 23 4.997 1.306 -18.623 1.00 4.54 O ATOM 379 CB LYS A 23 6.179 -1.150 -20.470 1.00 42.41 C ATOM 380 CG LYS A 23 7.414 -1.779 -21.091 1.00 22.41 C ATOM 381 CD LYS A 23 8.349 -0.727 -21.662 1.00 44.05 C ATOM 382 CE LYS A 23 7.819 -0.161 -22.971 1.00 34.13 C ATOM 383 NZ LYS A 23 7.424 1.269 -22.837 1.00 61.31 N ATOM 0 H LYS A 23 6.906 -2.554 -18.582 1.00 14.23 H new ATOM 0 HA LYS A 23 7.204 0.183 -19.128 1.00 23.42 H new ATOM 0 HB2 LYS A 23 5.390 -1.899 -20.413 1.00 42.41 H new ATOM 0 HB3 LYS A 23 5.818 -0.356 -21.124 1.00 42.41 H new ATOM 0 HG2 LYS A 23 7.941 -2.366 -20.339 1.00 22.41 H new ATOM 0 HG3 LYS A 23 7.114 -2.468 -21.881 1.00 22.41 H new ATOM 0 HD2 LYS A 23 8.475 0.080 -20.940 1.00 44.05 H new ATOM 0 HD3 LYS A 23 9.334 -1.164 -21.826 1.00 44.05 H new ATOM 0 HE2 LYS A 23 8.582 -0.256 -23.743 1.00 34.13 H new ATOM 0 HE3 LYS A 23 6.960 -0.746 -23.298 1.00 34.13 H new ATOM 0 HZ1 LYS A 23 6.975 1.589 -23.719 1.00 61.31 H new ATOM 0 HZ2 LYS A 23 6.753 1.371 -22.049 1.00 61.31 H new ATOM 0 HZ3 LYS A 23 8.268 1.846 -22.649 1.00 61.31 H new ATOM 397 N HIS A 24 4.232 -0.728 -18.039 1.00 10.11 N ATOM 398 CA HIS A 24 2.971 -0.222 -17.508 1.00 42.31 C ATOM 399 C HIS A 24 3.192 0.511 -16.188 1.00 64.12 C ATOM 400 O HIS A 24 2.510 1.492 -15.888 1.00 71.54 O ATOM 401 CB HIS A 24 1.980 -1.369 -17.308 1.00 44.12 C ATOM 402 CG HIS A 24 1.003 -1.130 -16.199 1.00 1.22 C ATOM 403 ND1 HIS A 24 0.194 -0.015 -16.136 1.00 11.01 N ATOM 404 CD2 HIS A 24 0.706 -1.871 -15.106 1.00 11.33 C ATOM 405 CE1 HIS A 24 -0.557 -0.080 -15.051 1.00 53.31 C ATOM 406 NE2 HIS A 24 -0.266 -1.196 -14.409 1.00 34.53 N ATOM 0 H HIS A 24 4.340 -1.740 -17.976 1.00 10.11 H new ATOM 0 HA HIS A 24 2.558 0.483 -18.230 1.00 42.31 H new ATOM 0 HB2 HIS A 24 1.431 -1.530 -18.236 1.00 44.12 H new ATOM 0 HB3 HIS A 24 2.534 -2.285 -17.102 1.00 44.12 H new ATOM 0 HD2 HIS A 24 1.150 -2.817 -14.833 1.00 11.33 H new ATOM 0 HE1 HIS A 24 -1.285 0.655 -14.742 1.00 53.31 H new ATOM 0 HE2 HIS A 24 -0.694 -1.507 -13.537 1.00 34.53 H new ATOM 414 N LEU A 25 4.149 0.029 -15.403 1.00 22.22 N ATOM 415 CA LEU A 25 4.460 0.637 -14.114 1.00 2.30 C ATOM 416 C LEU A 25 4.722 2.132 -14.267 1.00 13.34 C ATOM 417 O LEU A 25 4.211 2.945 -13.495 1.00 73.52 O ATOM 418 CB LEU A 25 5.678 -0.044 -13.487 1.00 10.42 C ATOM 419 CG LEU A 25 5.386 -1.247 -12.590 1.00 62.31 C ATOM 420 CD1 LEU A 25 4.109 -1.944 -13.031 1.00 74.32 C ATOM 421 CD2 LEU A 25 6.558 -2.218 -12.603 1.00 73.53 C ATOM 0 H LEU A 25 4.723 -0.781 -15.636 1.00 22.22 H new ATOM 0 HA LEU A 25 3.599 0.502 -13.459 1.00 2.30 H new ATOM 0 HB2 LEU A 25 6.342 -0.367 -14.289 1.00 10.42 H new ATOM 0 HB3 LEU A 25 6.222 0.697 -12.901 1.00 10.42 H new ATOM 0 HG LEU A 25 5.247 -0.890 -11.570 1.00 62.31 H new ATOM 0 HD11 LEU A 25 3.917 -2.798 -12.381 1.00 74.32 H new ATOM 0 HD12 LEU A 25 3.274 -1.246 -12.969 1.00 74.32 H new ATOM 0 HD13 LEU A 25 4.219 -2.288 -14.059 1.00 74.32 H new ATOM 0 HD21 LEU A 25 6.333 -3.068 -11.959 1.00 73.53 H new ATOM 0 HD22 LEU A 25 6.729 -2.569 -13.621 1.00 73.53 H new ATOM 0 HD23 LEU A 25 7.453 -1.713 -12.238 1.00 73.53 H new ATOM 433 N PHE A 26 5.519 2.489 -15.268 1.00 40.10 N ATOM 434 CA PHE A 26 5.847 3.887 -15.523 1.00 65.21 C ATOM 435 C PHE A 26 4.587 4.747 -15.544 1.00 21.43 C ATOM 436 O PHE A 26 4.619 5.923 -15.181 1.00 31.44 O ATOM 437 CB PHE A 26 6.593 4.023 -16.852 1.00 42.12 C ATOM 438 CG PHE A 26 7.896 3.276 -16.888 1.00 11.40 C ATOM 439 CD1 PHE A 26 8.143 2.334 -17.873 1.00 35.20 C ATOM 440 CD2 PHE A 26 8.874 3.517 -15.936 1.00 73.21 C ATOM 441 CE1 PHE A 26 9.340 1.645 -17.909 1.00 44.10 C ATOM 442 CE2 PHE A 26 10.074 2.832 -15.967 1.00 74.44 C ATOM 443 CZ PHE A 26 10.307 1.894 -16.954 1.00 72.32 C ATOM 0 H PHE A 26 5.950 1.830 -15.916 1.00 40.10 H new ATOM 0 HA PHE A 26 6.490 4.236 -14.715 1.00 65.21 H new ATOM 0 HB2 PHE A 26 5.954 3.661 -17.657 1.00 42.12 H new ATOM 0 HB3 PHE A 26 6.783 5.079 -17.046 1.00 42.12 H new ATOM 0 HD1 PHE A 26 7.391 2.136 -18.622 1.00 35.20 H new ATOM 0 HD2 PHE A 26 8.696 4.248 -15.161 1.00 73.21 H new ATOM 0 HE1 PHE A 26 9.520 0.913 -18.682 1.00 44.10 H new ATOM 0 HE2 PHE A 26 10.829 3.030 -15.220 1.00 74.44 H new ATOM 0 HZ PHE A 26 11.243 1.356 -16.979 1.00 72.32 H new ATOM 453 N ASP A 27 3.479 4.151 -15.971 1.00 42.43 N ATOM 454 CA ASP A 27 2.207 4.861 -16.039 1.00 42.44 C ATOM 455 C ASP A 27 1.928 5.603 -14.736 1.00 24.02 C ATOM 456 O ASP A 27 1.620 6.795 -14.742 1.00 74.04 O ATOM 457 CB ASP A 27 1.069 3.885 -16.338 1.00 71.44 C ATOM 458 CG ASP A 27 -0.188 4.588 -16.811 1.00 34.24 C ATOM 459 OD1 ASP A 27 -1.284 4.232 -16.328 1.00 53.32 O ATOM 460 OD2 ASP A 27 -0.077 5.494 -17.662 1.00 5.41 O ATOM 0 H ASP A 27 3.436 3.178 -16.275 1.00 42.43 H new ATOM 0 HA ASP A 27 2.270 5.591 -16.846 1.00 42.44 H new ATOM 0 HB2 ASP A 27 1.393 3.176 -17.099 1.00 71.44 H new ATOM 0 HB3 ASP A 27 0.844 3.309 -15.441 1.00 71.44 H new ATOM 465 N ILE A 28 2.038 4.890 -13.620 1.00 64.31 N ATOM 466 CA ILE A 28 1.798 5.481 -12.309 1.00 61.55 C ATOM 467 C ILE A 28 3.110 5.830 -11.615 1.00 61.21 C ATOM 468 O ILE A 28 3.169 6.754 -10.805 1.00 30.31 O ATOM 469 CB ILE A 28 0.988 4.533 -11.405 1.00 11.31 C ATOM 470 CG1 ILE A 28 1.875 3.394 -10.898 1.00 53.12 C ATOM 471 CG2 ILE A 28 -0.214 3.982 -12.157 1.00 70.13 C ATOM 472 CD1 ILE A 28 1.124 2.355 -10.096 1.00 34.14 C ATOM 0 H ILE A 28 2.292 3.902 -13.597 1.00 64.31 H new ATOM 0 HA ILE A 28 1.223 6.393 -12.473 1.00 61.55 H new ATOM 0 HB ILE A 28 0.626 5.096 -10.545 1.00 11.31 H new ATOM 0 HG12 ILE A 28 2.352 2.909 -11.750 1.00 53.12 H new ATOM 0 HG13 ILE A 28 2.671 3.811 -10.282 1.00 53.12 H new ATOM 0 HG21 ILE A 28 -0.776 3.314 -11.505 1.00 70.13 H new ATOM 0 HG22 ILE A 28 -0.855 4.806 -12.472 1.00 70.13 H new ATOM 0 HG23 ILE A 28 0.127 3.431 -13.034 1.00 70.13 H new ATOM 0 HD11 ILE A 28 1.815 1.578 -9.769 1.00 34.14 H new ATOM 0 HD12 ILE A 28 0.670 2.827 -9.225 1.00 34.14 H new ATOM 0 HD13 ILE A 28 0.345 1.910 -10.715 1.00 34.14 H new ATOM 484 N GLY A 29 4.162 5.085 -11.940 1.00 62.40 N ATOM 485 CA GLY A 29 5.460 5.332 -11.340 1.00 22.11 C ATOM 486 C GLY A 29 5.769 4.370 -10.210 1.00 23.11 C ATOM 487 O GLY A 29 6.534 4.695 -9.302 1.00 73.31 O ATOM 0 H GLY A 29 4.138 4.315 -12.608 1.00 62.40 H new ATOM 0 HA2 GLY A 29 6.232 5.249 -12.105 1.00 22.11 H new ATOM 0 HA3 GLY A 29 5.494 6.354 -10.962 1.00 22.11 H new ATOM 491 N GLU A 30 5.172 3.183 -10.265 1.00 3.31 N ATOM 492 CA GLU A 30 5.387 2.173 -9.236 1.00 32.31 C ATOM 493 C GLU A 30 6.871 1.848 -9.093 1.00 60.14 C ATOM 494 O GLU A 30 7.479 2.117 -8.057 1.00 22.10 O ATOM 495 CB GLU A 30 4.605 0.900 -9.568 1.00 53.35 C ATOM 496 CG GLU A 30 3.783 0.370 -8.406 1.00 30.52 C ATOM 497 CD GLU A 30 4.563 0.340 -7.106 1.00 31.13 C ATOM 498 OE1 GLU A 30 5.163 -0.712 -6.798 1.00 52.54 O ATOM 499 OE2 GLU A 30 4.573 1.367 -6.396 1.00 2.12 O ATOM 0 H GLU A 30 4.537 2.898 -11.010 1.00 3.31 H new ATOM 0 HA GLU A 30 5.028 2.575 -8.289 1.00 32.31 H new ATOM 0 HB2 GLU A 30 3.942 1.100 -10.410 1.00 53.35 H new ATOM 0 HB3 GLU A 30 5.304 0.128 -9.890 1.00 53.35 H new ATOM 0 HG2 GLU A 30 2.897 0.992 -8.279 1.00 30.52 H new ATOM 0 HG3 GLU A 30 3.436 -0.636 -8.640 1.00 30.52 H new ATOM 506 N ILE A 31 7.447 1.268 -10.141 1.00 32.31 N ATOM 507 CA ILE A 31 8.859 0.907 -10.133 1.00 70.31 C ATOM 508 C ILE A 31 9.655 1.778 -11.099 1.00 14.32 C ATOM 509 O ILE A 31 9.190 2.095 -12.195 1.00 22.34 O ATOM 510 CB ILE A 31 9.064 -0.573 -10.507 1.00 72.21 C ATOM 511 CG1 ILE A 31 8.602 -1.479 -9.364 1.00 21.41 C ATOM 512 CG2 ILE A 31 10.524 -0.837 -10.843 1.00 72.51 C ATOM 513 CD1 ILE A 31 7.101 -1.652 -9.298 1.00 12.41 C ATOM 0 H ILE A 31 6.958 1.038 -11.006 1.00 32.31 H new ATOM 0 HA ILE A 31 9.220 1.071 -9.118 1.00 70.31 H new ATOM 0 HB ILE A 31 8.463 -0.797 -11.388 1.00 72.21 H new ATOM 0 HG12 ILE A 31 9.068 -2.458 -9.477 1.00 21.41 H new ATOM 0 HG13 ILE A 31 8.954 -1.066 -8.419 1.00 21.41 H new ATOM 0 HG21 ILE A 31 10.653 -1.887 -11.105 1.00 72.51 H new ATOM 0 HG22 ILE A 31 10.822 -0.213 -11.686 1.00 72.51 H new ATOM 0 HG23 ILE A 31 11.145 -0.600 -9.979 1.00 72.51 H new ATOM 0 HD11 ILE A 31 6.846 -2.306 -8.464 1.00 12.41 H new ATOM 0 HD12 ILE A 31 6.629 -0.680 -9.154 1.00 12.41 H new ATOM 0 HD13 ILE A 31 6.744 -2.094 -10.228 1.00 12.41 H new ATOM 525 N THR A 32 10.858 2.163 -10.686 1.00 24.02 N ATOM 526 CA THR A 32 11.720 2.997 -11.514 1.00 11.42 C ATOM 527 C THR A 32 12.498 2.156 -12.519 1.00 41.53 C ATOM 528 O THR A 32 12.651 0.947 -12.346 1.00 45.14 O ATOM 529 CB THR A 32 12.714 3.803 -10.656 1.00 64.44 C ATOM 530 OG1 THR A 32 13.547 2.912 -9.905 1.00 71.14 O ATOM 531 CG2 THR A 32 11.978 4.737 -9.708 1.00 44.44 C ATOM 0 H THR A 32 11.258 1.910 -9.782 1.00 24.02 H new ATOM 0 HA THR A 32 11.070 3.689 -12.050 1.00 11.42 H new ATOM 0 HB THR A 32 13.333 4.403 -11.323 1.00 64.44 H new ATOM 0 HG1 THR A 32 14.177 3.432 -9.364 1.00 71.14 H new ATOM 0 HG21 THR A 32 12.701 5.295 -9.113 1.00 44.44 H new ATOM 0 HG22 THR A 32 11.368 5.433 -10.284 1.00 44.44 H new ATOM 0 HG23 THR A 32 11.337 4.153 -9.047 1.00 44.44 H new ATOM 539 N LYS A 33 12.989 2.804 -13.571 1.00 31.23 N ATOM 540 CA LYS A 33 13.754 2.116 -14.604 1.00 51.53 C ATOM 541 C LYS A 33 14.953 1.391 -14.002 1.00 50.20 C ATOM 542 O LYS A 33 15.378 0.352 -14.506 1.00 41.42 O ATOM 543 CB LYS A 33 14.227 3.113 -15.665 1.00 62.10 C ATOM 544 CG LYS A 33 13.106 3.948 -16.258 1.00 72.15 C ATOM 545 CD LYS A 33 13.636 5.222 -16.894 1.00 52.23 C ATOM 546 CE LYS A 33 14.245 6.152 -15.856 1.00 20.42 C ATOM 547 NZ LYS A 33 13.989 7.583 -16.175 1.00 11.54 N ATOM 0 H LYS A 33 12.870 3.805 -13.730 1.00 31.23 H new ATOM 0 HA LYS A 33 13.103 1.377 -15.072 1.00 51.53 H new ATOM 0 HB2 LYS A 33 14.968 3.778 -15.222 1.00 62.10 H new ATOM 0 HB3 LYS A 33 14.726 2.568 -16.467 1.00 62.10 H new ATOM 0 HG2 LYS A 33 12.571 3.362 -17.006 1.00 72.15 H new ATOM 0 HG3 LYS A 33 12.388 4.201 -15.478 1.00 72.15 H new ATOM 0 HD2 LYS A 33 14.386 4.971 -17.644 1.00 52.23 H new ATOM 0 HD3 LYS A 33 12.826 5.735 -17.413 1.00 52.23 H new ATOM 0 HE2 LYS A 33 13.833 5.920 -14.874 1.00 20.42 H new ATOM 0 HE3 LYS A 33 15.320 5.979 -15.800 1.00 20.42 H new ATOM 0 HZ1 LYS A 33 14.420 8.184 -15.444 1.00 11.54 H new ATOM 0 HZ2 LYS A 33 14.404 7.812 -17.101 1.00 11.54 H new ATOM 0 HZ3 LYS A 33 12.964 7.754 -16.204 1.00 11.54 H new ATOM 561 N GLU A 34 15.492 1.945 -12.921 1.00 2.35 N ATOM 562 CA GLU A 34 16.642 1.349 -12.250 1.00 51.32 C ATOM 563 C GLU A 34 16.419 -0.141 -12.009 1.00 12.23 C ATOM 564 O GLU A 34 17.353 -0.940 -12.084 1.00 73.43 O ATOM 565 CB GLU A 34 16.909 2.058 -10.921 1.00 2.21 C ATOM 566 CG GLU A 34 17.736 1.235 -9.948 1.00 2.04 C ATOM 567 CD GLU A 34 18.673 2.086 -9.113 1.00 43.41 C ATOM 568 OE1 GLU A 34 19.876 2.142 -9.444 1.00 42.42 O ATOM 569 OE2 GLU A 34 18.204 2.696 -8.129 1.00 64.04 O ATOM 0 H GLU A 34 15.151 2.805 -12.491 1.00 2.35 H new ATOM 0 HA GLU A 34 17.511 1.468 -12.898 1.00 51.32 H new ATOM 0 HB2 GLU A 34 17.424 2.998 -11.118 1.00 2.21 H new ATOM 0 HB3 GLU A 34 15.956 2.308 -10.454 1.00 2.21 H new ATOM 0 HG2 GLU A 34 17.069 0.681 -9.288 1.00 2.04 H new ATOM 0 HG3 GLU A 34 18.317 0.499 -10.503 1.00 2.04 H new ATOM 576 N LEU A 35 15.176 -0.507 -11.717 1.00 75.14 N ATOM 577 CA LEU A 35 14.828 -1.901 -11.464 1.00 21.11 C ATOM 578 C LEU A 35 14.755 -2.690 -12.767 1.00 51.35 C ATOM 579 O LEU A 35 15.405 -3.725 -12.916 1.00 11.20 O ATOM 580 CB LEU A 35 13.491 -1.988 -10.726 1.00 52.12 C ATOM 581 CG LEU A 35 13.506 -2.740 -9.395 1.00 61.42 C ATOM 582 CD1 LEU A 35 14.250 -1.939 -8.338 1.00 31.42 C ATOM 583 CD2 LEU A 35 12.087 -3.043 -8.937 1.00 72.14 C ATOM 0 H LEU A 35 14.392 0.142 -11.650 1.00 75.14 H new ATOM 0 HA LEU A 35 15.609 -2.337 -10.841 1.00 21.11 H new ATOM 0 HB2 LEU A 35 13.133 -0.975 -10.544 1.00 52.12 H new ATOM 0 HB3 LEU A 35 12.767 -2.469 -11.384 1.00 52.12 H new ATOM 0 HG LEU A 35 14.029 -3.685 -9.540 1.00 61.42 H new ATOM 0 HD11 LEU A 35 14.250 -2.490 -7.397 1.00 31.42 H new ATOM 0 HD12 LEU A 35 15.277 -1.774 -8.663 1.00 31.42 H new ATOM 0 HD13 LEU A 35 13.756 -0.978 -8.195 1.00 31.42 H new ATOM 0 HD21 LEU A 35 12.117 -3.579 -7.988 1.00 72.14 H new ATOM 0 HD22 LEU A 35 11.539 -2.110 -8.809 1.00 72.14 H new ATOM 0 HD23 LEU A 35 11.587 -3.658 -9.685 1.00 72.14 H new ATOM 595 N TYR A 36 13.961 -2.193 -13.710 1.00 4.33 N ATOM 596 CA TYR A 36 13.803 -2.851 -15.001 1.00 41.21 C ATOM 597 C TYR A 36 15.160 -3.136 -15.637 1.00 42.23 C ATOM 598 O TYR A 36 15.347 -4.160 -16.294 1.00 61.52 O ATOM 599 CB TYR A 36 12.960 -1.985 -15.938 1.00 52.14 C ATOM 600 CG TYR A 36 13.350 -2.111 -17.394 1.00 12.12 C ATOM 601 CD1 TYR A 36 14.227 -1.206 -17.979 1.00 22.01 C ATOM 602 CD2 TYR A 36 12.840 -3.134 -18.184 1.00 44.31 C ATOM 603 CE1 TYR A 36 14.586 -1.317 -19.308 1.00 51.44 C ATOM 604 CE2 TYR A 36 13.195 -3.253 -19.514 1.00 13.11 C ATOM 605 CZ TYR A 36 14.067 -2.342 -20.072 1.00 4.04 C ATOM 606 OH TYR A 36 14.422 -2.456 -21.396 1.00 73.53 O ATOM 0 H TYR A 36 13.417 -1.337 -13.604 1.00 4.33 H new ATOM 0 HA TYR A 36 13.293 -3.800 -14.837 1.00 41.21 H new ATOM 0 HB2 TYR A 36 11.911 -2.259 -15.827 1.00 52.14 H new ATOM 0 HB3 TYR A 36 13.051 -0.942 -15.635 1.00 52.14 H new ATOM 0 HD1 TYR A 36 14.635 -0.402 -17.384 1.00 22.01 H new ATOM 0 HD2 TYR A 36 12.155 -3.848 -17.751 1.00 44.31 H new ATOM 0 HE1 TYR A 36 15.269 -0.605 -19.747 1.00 51.44 H new ATOM 0 HE2 TYR A 36 12.792 -4.056 -20.114 1.00 13.11 H new ATOM 0 HH TYR A 36 13.970 -3.231 -21.790 1.00 73.53 H new ATOM 616 N ILE A 37 16.104 -2.222 -15.437 1.00 32.25 N ATOM 617 CA ILE A 37 17.444 -2.375 -15.988 1.00 62.23 C ATOM 618 C ILE A 37 18.289 -3.311 -15.130 1.00 13.43 C ATOM 619 O ILE A 37 18.813 -4.311 -15.617 1.00 22.41 O ATOM 620 CB ILE A 37 18.162 -1.018 -16.108 1.00 2.02 C ATOM 621 CG1 ILE A 37 17.560 -0.196 -17.249 1.00 75.21 C ATOM 622 CG2 ILE A 37 19.653 -1.225 -16.327 1.00 24.11 C ATOM 623 CD1 ILE A 37 16.967 1.121 -16.798 1.00 62.43 C ATOM 0 H ILE A 37 15.965 -1.368 -14.897 1.00 32.25 H new ATOM 0 HA ILE A 37 17.328 -2.805 -16.983 1.00 62.23 H new ATOM 0 HB ILE A 37 18.024 -0.468 -15.177 1.00 2.02 H new ATOM 0 HG12 ILE A 37 18.333 -0.001 -17.993 1.00 75.21 H new ATOM 0 HG13 ILE A 37 16.785 -0.785 -17.741 1.00 75.21 H new ATOM 0 HG21 ILE A 37 20.146 -0.257 -16.410 1.00 24.11 H new ATOM 0 HG22 ILE A 37 20.072 -1.775 -15.484 1.00 24.11 H new ATOM 0 HG23 ILE A 37 19.811 -1.792 -17.244 1.00 24.11 H new ATOM 0 HD11 ILE A 37 16.559 1.650 -17.659 1.00 62.43 H new ATOM 0 HD12 ILE A 37 16.172 0.934 -16.077 1.00 62.43 H new ATOM 0 HD13 ILE A 37 17.743 1.729 -16.333 1.00 62.43 H new ATOM 635 N GLU A 38 18.414 -2.978 -13.849 1.00 11.33 N ATOM 636 CA GLU A 38 19.194 -3.789 -12.922 1.00 62.30 C ATOM 637 C GLU A 38 18.764 -5.252 -12.985 1.00 62.10 C ATOM 638 O GLU A 38 19.571 -6.136 -13.276 1.00 21.34 O ATOM 639 CB GLU A 38 19.040 -3.262 -11.494 1.00 25.22 C ATOM 640 CG GLU A 38 19.887 -2.034 -11.204 1.00 30.12 C ATOM 641 CD GLU A 38 21.354 -2.368 -11.017 1.00 44.25 C ATOM 642 OE1 GLU A 38 22.177 -1.428 -10.991 1.00 31.32 O ATOM 643 OE2 GLU A 38 21.680 -3.567 -10.899 1.00 23.33 O ATOM 0 H GLU A 38 17.985 -2.153 -13.430 1.00 11.33 H new ATOM 0 HA GLU A 38 20.242 -3.723 -13.215 1.00 62.30 H new ATOM 0 HB2 GLU A 38 17.992 -3.021 -11.316 1.00 25.22 H new ATOM 0 HB3 GLU A 38 19.309 -4.052 -10.793 1.00 25.22 H new ATOM 0 HG2 GLU A 38 19.782 -1.323 -12.023 1.00 30.12 H new ATOM 0 HG3 GLU A 38 19.513 -1.543 -10.306 1.00 30.12 H new ATOM 650 N LEU A 39 17.488 -5.500 -12.710 1.00 44.23 N ATOM 651 CA LEU A 39 16.950 -6.855 -12.735 1.00 34.22 C ATOM 652 C LEU A 39 17.198 -7.515 -14.087 1.00 72.43 C ATOM 653 O LEU A 39 17.452 -8.717 -14.165 1.00 63.32 O ATOM 654 CB LEU A 39 15.450 -6.835 -12.432 1.00 4.21 C ATOM 655 CG LEU A 39 15.065 -6.762 -10.954 1.00 1.00 C ATOM 656 CD1 LEU A 39 15.674 -5.529 -10.304 1.00 21.42 C ATOM 657 CD2 LEU A 39 13.552 -6.757 -10.797 1.00 35.21 C ATOM 0 H LEU A 39 16.807 -4.780 -12.467 1.00 44.23 H new ATOM 0 HA LEU A 39 17.462 -7.437 -11.968 1.00 34.22 H new ATOM 0 HB2 LEU A 39 15.007 -5.981 -12.945 1.00 4.21 H new ATOM 0 HB3 LEU A 39 15.001 -7.731 -12.860 1.00 4.21 H new ATOM 0 HG LEU A 39 15.460 -7.645 -10.451 1.00 1.00 H new ATOM 0 HD11 LEU A 39 15.389 -5.494 -9.252 1.00 21.42 H new ATOM 0 HD12 LEU A 39 16.760 -5.574 -10.384 1.00 21.42 H new ATOM 0 HD13 LEU A 39 15.310 -4.634 -10.809 1.00 21.42 H new ATOM 0 HD21 LEU A 39 13.296 -6.705 -9.739 1.00 35.21 H new ATOM 0 HD22 LEU A 39 13.135 -5.893 -11.314 1.00 35.21 H new ATOM 0 HD23 LEU A 39 13.139 -7.670 -11.225 1.00 35.21 H new ATOM 669 N SER A 40 17.124 -6.721 -15.150 1.00 50.13 N ATOM 670 CA SER A 40 17.339 -7.228 -16.500 1.00 61.44 C ATOM 671 C SER A 40 18.761 -7.758 -16.662 1.00 12.24 C ATOM 672 O SER A 40 18.975 -8.962 -16.797 1.00 72.44 O ATOM 673 CB SER A 40 17.072 -6.129 -17.530 1.00 4.41 C ATOM 674 OG SER A 40 17.913 -6.274 -18.661 1.00 61.43 O ATOM 0 H SER A 40 16.917 -5.723 -15.102 1.00 50.13 H new ATOM 0 HA SER A 40 16.642 -8.049 -16.667 1.00 61.44 H new ATOM 0 HB2 SER A 40 16.028 -6.165 -17.842 1.00 4.41 H new ATOM 0 HB3 SER A 40 17.235 -5.152 -17.075 1.00 4.41 H new ATOM 0 HG SER A 40 17.721 -5.560 -19.305 1.00 61.43 H new