USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 309 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 ASP N :NH3+ -171:sc= 0 (180deg=-0.0888) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc=-0.00387 X(o=-0.0039,f=-0.0039) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -52:sc= 1.13 USER MOD Single : A 22 ASN : amide:sc= -0.384 X(o=-0.38,f=-0.35) USER MOD Single : A 28 MET CE :methyl 180:sc=-0.00313 (180deg=-0.00313) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 1 13.370 4.957 4.812 1.00 0.00 N ATOM 13 CA ASP A 1 12.154 5.359 5.568 1.00 0.00 C ATOM 14 C ASP A 1 11.213 6.140 4.646 1.00 0.00 C ATOM 15 O ASP A 1 10.009 5.986 4.697 1.00 0.00 O ATOM 16 CB ASP A 1 12.560 6.238 6.754 1.00 0.00 C ATOM 17 CG ASP A 1 11.314 6.875 7.372 1.00 0.00 C ATOM 18 OD1 ASP A 1 10.226 6.408 7.079 1.00 0.00 O ATOM 19 OD2 ASP A 1 11.470 7.819 8.129 1.00 0.00 O ATOM 0 H1 ASP A 1 13.936 4.301 5.388 1.00 0.00 H new ATOM 0 H2 ASP A 1 13.089 4.488 3.927 1.00 0.00 H new ATOM 0 H3 ASP A 1 13.936 5.801 4.592 1.00 0.00 H new ATOM 0 HA ASP A 1 11.642 4.469 5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 1 13.083 5.640 7.500 1.00 0.00 H new ATOM 0 HB3 ASP A 1 13.252 7.013 6.425 1.00 0.00 H new ATOM 24 N TRP A 2 11.753 6.982 3.806 1.00 0.00 N ATOM 25 CA TRP A 2 10.895 7.776 2.888 1.00 0.00 C ATOM 26 C TRP A 2 10.151 6.848 1.926 1.00 0.00 C ATOM 27 O TRP A 2 9.047 7.128 1.510 1.00 0.00 O ATOM 28 CB TRP A 2 11.758 8.739 2.073 1.00 0.00 C ATOM 29 CG TRP A 2 12.554 7.955 1.086 1.00 0.00 C ATOM 30 CD1 TRP A 2 13.659 7.253 1.388 1.00 0.00 C ATOM 31 CD2 TRP A 2 12.317 7.763 -0.338 1.00 0.00 C ATOM 32 NE1 TRP A 2 14.135 6.646 0.238 1.00 0.00 N ATOM 33 CE2 TRP A 2 13.337 6.932 -0.855 1.00 0.00 C ATOM 34 CE3 TRP A 2 11.328 8.230 -1.223 1.00 0.00 C ATOM 35 CZ2 TRP A 2 13.373 6.575 -2.205 1.00 0.00 C ATOM 36 CZ3 TRP A 2 11.360 7.874 -2.581 1.00 0.00 C ATOM 37 CH2 TRP A 2 12.382 7.049 -3.071 1.00 0.00 C ATOM 0 H TRP A 2 12.755 7.153 3.718 1.00 0.00 H new ATOM 0 HA TRP A 2 10.176 8.336 3.485 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.129 9.466 1.558 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.421 9.301 2.731 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.104 7.175 2.369 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.970 6.061 0.201 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.538 8.867 -0.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.161 5.937 -2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.594 8.237 -3.250 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.404 6.780 -4.117 1.00 0.00 H new ATOM 48 N LEU A 3 10.761 5.760 1.548 1.00 0.00 N ATOM 49 CA LEU A 3 10.101 4.829 0.590 1.00 0.00 C ATOM 50 C LEU A 3 8.776 4.326 1.162 1.00 0.00 C ATOM 51 O LEU A 3 7.936 3.826 0.444 1.00 0.00 O ATOM 52 CB LEU A 3 11.023 3.645 0.311 1.00 0.00 C ATOM 53 CG LEU A 3 11.625 3.801 -1.085 1.00 0.00 C ATOM 54 CD1 LEU A 3 13.149 3.859 -0.980 1.00 0.00 C ATOM 55 CD2 LEU A 3 11.214 2.610 -1.952 1.00 0.00 C ATOM 0 H LEU A 3 11.689 5.475 1.861 1.00 0.00 H new ATOM 0 HA LEU A 3 9.901 5.363 -0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.814 3.600 1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.466 2.710 0.379 1.00 0.00 H new ATOM 0 HG LEU A 3 11.260 4.722 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 3 13.578 3.970 -1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 3 13.439 4.709 -0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.518 2.939 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.643 2.720 -2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.579 1.688 -1.500 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.127 2.572 -2.027 1.00 0.00 H new ATOM 67 N LYS A 4 8.573 4.454 2.443 1.00 0.00 N ATOM 68 CA LYS A 4 7.291 3.982 3.034 1.00 0.00 C ATOM 69 C LYS A 4 6.185 4.973 2.677 1.00 0.00 C ATOM 70 O LYS A 4 5.038 4.610 2.510 1.00 0.00 O ATOM 71 CB LYS A 4 7.426 3.890 4.556 1.00 0.00 C ATOM 72 CG LYS A 4 8.265 2.665 4.918 1.00 0.00 C ATOM 73 CD LYS A 4 8.301 2.503 6.439 1.00 0.00 C ATOM 74 CE LYS A 4 9.363 1.469 6.815 1.00 0.00 C ATOM 75 NZ LYS A 4 8.720 0.340 7.545 1.00 0.00 N ATOM 0 H LYS A 4 9.235 4.862 3.103 1.00 0.00 H new ATOM 0 HA LYS A 4 7.046 2.996 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.895 4.794 4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.440 3.818 5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.843 1.772 4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.277 2.776 4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.525 3.459 6.912 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.324 2.187 6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.860 1.100 5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.130 1.929 7.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.442 -0.364 7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.265 0.699 8.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.004 -0.104 6.936 1.00 0.00 H new ATOM 89 N ALA A 5 6.527 6.225 2.555 1.00 0.00 N ATOM 90 CA ALA A 5 5.510 7.249 2.203 1.00 0.00 C ATOM 91 C ALA A 5 5.401 7.358 0.680 1.00 0.00 C ATOM 92 O ALA A 5 4.362 7.691 0.145 1.00 0.00 O ATOM 93 CB ALA A 5 5.936 8.599 2.782 1.00 0.00 C ATOM 0 H ALA A 5 7.473 6.583 2.685 1.00 0.00 H new ATOM 0 HA ALA A 5 4.542 6.962 2.615 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.193 9.355 2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.017 8.521 3.866 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.902 8.885 2.366 1.00 0.00 H new ATOM 99 N ARG A 6 6.468 7.084 -0.023 1.00 0.00 N ATOM 100 CA ARG A 6 6.429 7.178 -1.505 1.00 0.00 C ATOM 101 C ARG A 6 5.955 5.847 -2.098 1.00 0.00 C ATOM 102 O ARG A 6 5.545 5.776 -3.239 1.00 0.00 O ATOM 103 CB ARG A 6 7.829 7.535 -2.034 1.00 0.00 C ATOM 104 CG ARG A 6 8.682 6.270 -2.206 1.00 0.00 C ATOM 105 CD ARG A 6 8.766 5.914 -3.691 1.00 0.00 C ATOM 106 NE ARG A 6 8.988 4.448 -3.840 1.00 0.00 N ATOM 107 CZ ARG A 6 9.351 3.957 -4.994 1.00 0.00 C ATOM 108 NH1 ARG A 6 10.553 4.181 -5.448 1.00 0.00 N ATOM 109 NH2 ARG A 6 8.511 3.246 -5.695 1.00 0.00 N ATOM 0 H ARG A 6 7.365 6.799 0.370 1.00 0.00 H new ATOM 0 HA ARG A 6 5.729 7.959 -1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.741 8.053 -2.989 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.321 8.220 -1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.681 6.434 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.244 5.443 -1.646 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.847 6.207 -4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.580 6.465 -4.162 1.00 0.00 H new ATOM 0 HE ARG A 6 8.856 3.828 -3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.209 4.739 -4.902 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.837 3.798 -6.349 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.570 3.073 -5.342 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.795 2.863 -6.596 1.00 0.00 H new ATOM 123 N VAL A 7 6.008 4.792 -1.331 1.00 0.00 N ATOM 124 CA VAL A 7 5.562 3.474 -1.847 1.00 0.00 C ATOM 125 C VAL A 7 4.050 3.340 -1.657 1.00 0.00 C ATOM 126 O VAL A 7 3.384 2.621 -2.376 1.00 0.00 O ATOM 127 CB VAL A 7 6.274 2.360 -1.079 1.00 0.00 C ATOM 128 CG1 VAL A 7 5.782 2.346 0.369 1.00 0.00 C ATOM 129 CG2 VAL A 7 5.966 1.012 -1.734 1.00 0.00 C ATOM 0 H VAL A 7 6.342 4.790 -0.367 1.00 0.00 H new ATOM 0 HA VAL A 7 5.804 3.396 -2.907 1.00 0.00 H new ATOM 0 HB VAL A 7 7.350 2.536 -1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.289 1.552 0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.999 3.306 0.836 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.707 2.169 0.386 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.473 0.217 -1.187 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.890 0.836 -1.716 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.314 1.021 -2.767 1.00 0.00 H new ATOM 139 N GLU A 8 3.503 4.028 -0.694 1.00 0.00 N ATOM 140 CA GLU A 8 2.035 3.942 -0.456 1.00 0.00 C ATOM 141 C GLU A 8 1.291 4.597 -1.621 1.00 0.00 C ATOM 142 O GLU A 8 0.376 4.030 -2.183 1.00 0.00 O ATOM 143 CB GLU A 8 1.689 4.671 0.844 1.00 0.00 C ATOM 144 CG GLU A 8 0.365 4.137 1.394 1.00 0.00 C ATOM 145 CD GLU A 8 -0.726 5.194 1.213 1.00 0.00 C ATOM 146 OE1 GLU A 8 -0.404 6.368 1.289 1.00 0.00 O ATOM 147 OE2 GLU A 8 -1.865 4.811 1.003 1.00 0.00 O ATOM 0 H GLU A 8 4.010 4.647 -0.061 1.00 0.00 H new ATOM 0 HA GLU A 8 1.738 2.896 -0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.483 4.527 1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.613 5.743 0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.087 3.220 0.875 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.472 3.886 2.449 1.00 0.00 H new ATOM 154 N GLN A 9 1.675 5.789 -1.986 1.00 0.00 N ATOM 155 CA GLN A 9 0.990 6.482 -3.111 1.00 0.00 C ATOM 156 C GLN A 9 1.034 5.602 -4.363 1.00 0.00 C ATOM 157 O GLN A 9 0.052 5.452 -5.062 1.00 0.00 O ATOM 158 CB GLN A 9 1.697 7.809 -3.394 1.00 0.00 C ATOM 159 CG GLN A 9 0.954 8.557 -4.503 1.00 0.00 C ATOM 160 CD GLN A 9 1.804 8.557 -5.775 1.00 0.00 C ATOM 161 OE1 GLN A 9 1.541 7.808 -6.695 1.00 0.00 O ATOM 162 NE2 GLN A 9 2.819 9.371 -5.866 1.00 0.00 N ATOM 0 H GLN A 9 2.435 6.313 -1.552 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.049 6.671 -2.841 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.729 8.416 -2.489 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.729 7.627 -3.692 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.008 8.082 -4.695 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.747 9.581 -4.191 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.039 10.000 -5.094 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.392 9.379 -6.710 1.00 0.00 H new ATOM 171 N GLU A 10 2.167 5.023 -4.654 1.00 0.00 N ATOM 172 CA GLU A 10 2.274 4.159 -5.861 1.00 0.00 C ATOM 173 C GLU A 10 1.296 2.987 -5.748 1.00 0.00 C ATOM 174 O GLU A 10 0.564 2.688 -6.669 1.00 0.00 O ATOM 175 CB GLU A 10 3.701 3.618 -5.976 1.00 0.00 C ATOM 176 CG GLU A 10 3.825 2.773 -7.245 1.00 0.00 C ATOM 177 CD GLU A 10 3.808 3.687 -8.472 1.00 0.00 C ATOM 178 OE1 GLU A 10 2.754 4.220 -8.774 1.00 0.00 O ATOM 179 OE2 GLU A 10 4.850 3.837 -9.089 1.00 0.00 O ATOM 0 H GLU A 10 3.023 5.112 -4.107 1.00 0.00 H new ATOM 0 HA GLU A 10 2.032 4.748 -6.746 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.413 4.443 -6.005 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.945 3.016 -5.100 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.749 2.196 -7.221 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.004 2.058 -7.300 1.00 0.00 H new ATOM 186 N LEU A 11 1.285 2.317 -4.628 1.00 0.00 N ATOM 187 CA LEU A 11 0.362 1.162 -4.457 1.00 0.00 C ATOM 188 C LEU A 11 -1.089 1.641 -4.536 1.00 0.00 C ATOM 189 O LEU A 11 -2.006 0.854 -4.660 1.00 0.00 O ATOM 190 CB LEU A 11 0.608 0.512 -3.094 1.00 0.00 C ATOM 191 CG LEU A 11 1.926 -0.263 -3.128 1.00 0.00 C ATOM 192 CD1 LEU A 11 2.297 -0.707 -1.712 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.766 -1.494 -4.023 1.00 0.00 C ATOM 0 H LEU A 11 1.877 2.521 -3.823 1.00 0.00 H new ATOM 0 HA LEU A 11 0.545 0.436 -5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.643 1.275 -2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.214 -0.159 -2.846 1.00 0.00 H new ATOM 0 HG LEU A 11 2.714 0.377 -3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.236 -1.259 -1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.409 0.169 -1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.510 -1.348 -1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.704 -2.049 -4.050 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.977 -2.133 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.503 -1.178 -5.032 1.00 0.00 H new ATOM 205 N GLN A 12 -1.308 2.925 -4.459 1.00 0.00 N ATOM 206 CA GLN A 12 -2.702 3.449 -4.524 1.00 0.00 C ATOM 207 C GLN A 12 -3.303 3.159 -5.901 1.00 0.00 C ATOM 208 O GLN A 12 -4.504 3.181 -6.081 1.00 0.00 O ATOM 209 CB GLN A 12 -2.689 4.960 -4.284 1.00 0.00 C ATOM 210 CG GLN A 12 -3.845 5.339 -3.356 1.00 0.00 C ATOM 211 CD GLN A 12 -3.610 6.743 -2.794 1.00 0.00 C ATOM 212 OE1 GLN A 12 -2.772 6.934 -1.935 1.00 0.00 O ATOM 213 NE2 GLN A 12 -4.320 7.741 -3.246 1.00 0.00 N ATOM 0 H GLN A 12 -0.582 3.634 -4.354 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.305 2.960 -3.759 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.739 5.260 -3.841 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.781 5.490 -5.232 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.788 5.307 -3.901 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.923 4.618 -2.542 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.023 7.581 -3.967 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.171 8.681 -2.878 1.00 0.00 H new ATOM 222 N ALA A 13 -2.479 2.887 -6.875 1.00 0.00 N ATOM 223 CA ALA A 13 -3.005 2.598 -8.236 1.00 0.00 C ATOM 224 C ALA A 13 -3.890 1.350 -8.184 1.00 0.00 C ATOM 225 O ALA A 13 -4.686 1.104 -9.068 1.00 0.00 O ATOM 226 CB ALA A 13 -1.833 2.355 -9.185 1.00 0.00 C ATOM 0 H ALA A 13 -1.463 2.853 -6.786 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.594 3.444 -8.591 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.212 2.143 -10.185 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.201 3.243 -9.218 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.248 1.506 -8.831 1.00 0.00 H new ATOM 232 N LEU A 14 -3.756 0.562 -7.153 1.00 0.00 N ATOM 233 CA LEU A 14 -4.587 -0.669 -7.041 1.00 0.00 C ATOM 234 C LEU A 14 -6.014 -0.290 -6.639 1.00 0.00 C ATOM 235 O LEU A 14 -6.923 -0.309 -7.445 1.00 0.00 O ATOM 236 CB LEU A 14 -3.984 -1.592 -5.979 1.00 0.00 C ATOM 237 CG LEU A 14 -3.816 -2.997 -6.559 1.00 0.00 C ATOM 238 CD1 LEU A 14 -2.348 -3.227 -6.922 1.00 0.00 C ATOM 239 CD2 LEU A 14 -4.252 -4.032 -5.519 1.00 0.00 C ATOM 0 H LEU A 14 -3.106 0.718 -6.383 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.608 -1.183 -8.002 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.019 -1.205 -5.651 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.630 -1.624 -5.101 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.431 -3.097 -7.453 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.228 -4.228 -7.335 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.036 -2.489 -7.661 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.732 -3.127 -6.028 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.133 -5.034 -5.931 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.636 -3.931 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.298 -3.868 -5.259 1.00 0.00 H new ATOM 251 N GLU A 15 -6.218 0.056 -5.397 1.00 0.00 N ATOM 252 CA GLU A 15 -7.587 0.436 -4.943 1.00 0.00 C ATOM 253 C GLU A 15 -8.171 1.476 -5.900 1.00 0.00 C ATOM 254 O GLU A 15 -9.371 1.642 -5.995 1.00 0.00 O ATOM 255 CB GLU A 15 -7.511 1.026 -3.534 1.00 0.00 C ATOM 256 CG GLU A 15 -6.494 2.168 -3.514 1.00 0.00 C ATOM 257 CD GLU A 15 -7.001 3.288 -2.605 1.00 0.00 C ATOM 258 OE1 GLU A 15 -7.749 2.987 -1.688 1.00 0.00 O ATOM 259 OE2 GLU A 15 -6.634 4.427 -2.840 1.00 0.00 O ATOM 0 H GLU A 15 -5.496 0.092 -4.677 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.225 -0.448 -4.933 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.491 1.392 -3.228 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.222 0.255 -2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.530 1.804 -3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.338 2.548 -4.524 1.00 0.00 H new ATOM 266 N ALA A 16 -7.332 2.179 -6.610 1.00 0.00 N ATOM 267 CA ALA A 16 -7.840 3.208 -7.559 1.00 0.00 C ATOM 268 C ALA A 16 -8.920 2.590 -8.449 1.00 0.00 C ATOM 269 O ALA A 16 -10.068 2.988 -8.416 1.00 0.00 O ATOM 270 CB ALA A 16 -6.688 3.712 -8.430 1.00 0.00 C ATOM 0 H ALA A 16 -6.317 2.085 -6.574 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.263 4.042 -6.999 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.060 4.465 -9.125 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.918 4.152 -7.796 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.264 2.879 -8.991 1.00 0.00 H new ATOM 276 N ARG A 17 -8.562 1.620 -9.244 1.00 0.00 N ATOM 277 CA ARG A 17 -9.568 0.976 -10.135 1.00 0.00 C ATOM 278 C ARG A 17 -9.963 -0.383 -9.555 1.00 0.00 C ATOM 279 O ARG A 17 -10.046 -1.370 -10.260 1.00 0.00 O ATOM 280 CB ARG A 17 -8.967 0.784 -11.529 1.00 0.00 C ATOM 281 CG ARG A 17 -7.723 -0.101 -11.431 1.00 0.00 C ATOM 282 CD ARG A 17 -7.927 -1.362 -12.271 1.00 0.00 C ATOM 283 NE ARG A 17 -7.314 -1.170 -13.615 1.00 0.00 N ATOM 284 CZ ARG A 17 -8.002 -1.441 -14.691 1.00 0.00 C ATOM 285 NH1 ARG A 17 -9.218 -0.986 -14.820 1.00 0.00 N ATOM 286 NH2 ARG A 17 -7.473 -2.165 -15.639 1.00 0.00 N ATOM 0 H ARG A 17 -7.616 1.245 -9.315 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.451 1.611 -10.207 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.700 0.326 -12.193 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.706 1.750 -11.960 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.847 0.445 -11.782 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.536 -0.370 -10.391 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.475 -2.220 -11.773 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.991 -1.576 -12.372 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.357 -0.827 -13.695 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.631 -0.418 -14.080 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.755 -1.198 -15.661 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.522 -2.519 -15.540 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.011 -2.377 -16.479 1.00 0.00 H new ATOM 300 N GLY A 18 -10.206 -0.441 -8.274 1.00 0.00 N ATOM 301 CA GLY A 18 -10.595 -1.736 -7.647 1.00 0.00 C ATOM 302 C GLY A 18 -11.606 -1.478 -6.529 1.00 0.00 C ATOM 303 O GLY A 18 -11.312 -0.819 -5.552 1.00 0.00 O ATOM 0 H GLY A 18 -10.152 0.352 -7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.027 -2.400 -8.396 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.714 -2.238 -7.247 1.00 0.00 H new ATOM 307 N THR A 19 -12.798 -1.992 -6.666 1.00 0.00 N ATOM 308 CA THR A 19 -13.829 -1.775 -5.613 1.00 0.00 C ATOM 309 C THR A 19 -14.023 -3.066 -4.815 1.00 0.00 C ATOM 310 O THR A 19 -14.991 -3.224 -4.097 1.00 0.00 O ATOM 311 CB THR A 19 -15.153 -1.378 -6.269 1.00 0.00 C ATOM 312 OG1 THR A 19 -15.479 -2.321 -7.281 1.00 0.00 O ATOM 313 CG2 THR A 19 -15.019 0.014 -6.888 1.00 0.00 C ATOM 0 H THR A 19 -13.102 -2.553 -7.462 1.00 0.00 H new ATOM 0 HA THR A 19 -13.502 -0.979 -4.944 1.00 0.00 H new ATOM 0 HB THR A 19 -15.943 -1.364 -5.518 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.328 -2.069 -7.701 1.00 0.00 H new ATOM 0 HG21 THR A 19 -15.962 0.297 -7.355 1.00 0.00 H new ATOM 0 HG22 THR A 19 -14.769 0.736 -6.110 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.230 0.003 -7.640 1.00 0.00 H new ATOM 321 N ASP A 20 -13.110 -3.990 -4.933 1.00 0.00 N ATOM 322 CA ASP A 20 -13.244 -5.269 -4.180 1.00 0.00 C ATOM 323 C ASP A 20 -12.093 -5.392 -3.179 1.00 0.00 C ATOM 324 O ASP A 20 -11.285 -6.297 -3.256 1.00 0.00 O ATOM 325 CB ASP A 20 -13.197 -6.443 -5.161 1.00 0.00 C ATOM 326 CG ASP A 20 -13.769 -7.692 -4.490 1.00 0.00 C ATOM 327 OD1 ASP A 20 -14.078 -7.620 -3.312 1.00 0.00 O ATOM 328 OD2 ASP A 20 -13.889 -8.701 -5.166 1.00 0.00 O ATOM 0 H ASP A 20 -12.278 -3.915 -5.518 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.193 -5.281 -3.645 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.769 -6.205 -6.058 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -12.170 -6.625 -5.477 1.00 0.00 H new ATOM 333 N SER A 21 -12.012 -4.490 -2.238 1.00 0.00 N ATOM 334 CA SER A 21 -10.914 -4.558 -1.234 1.00 0.00 C ATOM 335 C SER A 21 -11.007 -3.357 -0.290 1.00 0.00 C ATOM 336 O SER A 21 -10.008 -2.806 0.128 1.00 0.00 O ATOM 337 CB SER A 21 -9.565 -4.539 -1.952 1.00 0.00 C ATOM 338 OG SER A 21 -8.520 -4.528 -0.987 1.00 0.00 O ATOM 0 H SER A 21 -12.659 -3.710 -2.122 1.00 0.00 H new ATOM 0 HA SER A 21 -11.007 -5.479 -0.658 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.471 -5.413 -2.597 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.493 -3.660 -2.593 1.00 0.00 H new ATOM 0 HG SER A 21 -8.675 -3.804 -0.345 1.00 0.00 H new ATOM 344 N ASN A 22 -12.198 -2.948 0.051 1.00 0.00 N ATOM 345 CA ASN A 22 -12.352 -1.785 0.970 1.00 0.00 C ATOM 346 C ASN A 22 -12.414 -2.282 2.410 1.00 0.00 C ATOM 347 O ASN A 22 -12.825 -1.577 3.311 1.00 0.00 O ATOM 348 CB ASN A 22 -13.642 -1.045 0.637 1.00 0.00 C ATOM 349 CG ASN A 22 -14.838 -1.959 0.908 1.00 0.00 C ATOM 350 OD1 ASN A 22 -15.311 -2.640 0.019 1.00 0.00 O ATOM 351 ND2 ASN A 22 -15.349 -2.006 2.107 1.00 0.00 N ATOM 0 H ASN A 22 -13.071 -3.369 -0.267 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.503 -1.112 0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -13.720 -0.139 1.238 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.637 -0.735 -0.408 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -16.145 -2.614 2.299 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.952 -1.435 2.853 1.00 0.00 H new ATOM 358 N ALA A 23 -12.010 -3.493 2.625 1.00 0.00 N ATOM 359 CA ALA A 23 -12.036 -4.064 3.996 1.00 0.00 C ATOM 360 C ALA A 23 -10.619 -4.469 4.407 1.00 0.00 C ATOM 361 O ALA A 23 -10.212 -4.282 5.535 1.00 0.00 O ATOM 362 CB ALA A 23 -12.944 -5.293 4.014 1.00 0.00 C ATOM 0 H ALA A 23 -11.658 -4.122 1.903 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.416 -3.319 4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.965 -5.715 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.953 -5.004 3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.562 -6.038 3.316 1.00 0.00 H new ATOM 368 N GLU A 24 -9.866 -5.024 3.497 1.00 0.00 N ATOM 369 CA GLU A 24 -8.481 -5.441 3.831 1.00 0.00 C ATOM 370 C GLU A 24 -7.541 -4.239 3.709 1.00 0.00 C ATOM 371 O GLU A 24 -6.335 -4.375 3.751 1.00 0.00 O ATOM 372 CB GLU A 24 -8.034 -6.542 2.866 1.00 0.00 C ATOM 373 CG GLU A 24 -8.615 -7.882 3.321 1.00 0.00 C ATOM 374 CD GLU A 24 -7.773 -8.442 4.469 1.00 0.00 C ATOM 375 OE1 GLU A 24 -6.564 -8.507 4.314 1.00 0.00 O ATOM 376 OE2 GLU A 24 -8.350 -8.795 5.483 1.00 0.00 O ATOM 0 H GLU A 24 -10.154 -5.206 2.535 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.452 -5.820 4.853 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.369 -6.312 1.854 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.946 -6.596 2.837 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.648 -7.751 3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.628 -8.586 2.489 1.00 0.00 H new ATOM 383 N LEU A 25 -8.086 -3.061 3.559 1.00 0.00 N ATOM 384 CA LEU A 25 -7.226 -1.850 3.436 1.00 0.00 C ATOM 385 C LEU A 25 -6.280 -1.772 4.635 1.00 0.00 C ATOM 386 O LEU A 25 -5.169 -1.291 4.531 1.00 0.00 O ATOM 387 CB LEU A 25 -8.110 -0.601 3.404 1.00 0.00 C ATOM 388 CG LEU A 25 -8.547 -0.319 1.966 1.00 0.00 C ATOM 389 CD1 LEU A 25 -9.655 0.735 1.967 1.00 0.00 C ATOM 390 CD2 LEU A 25 -7.351 0.198 1.162 1.00 0.00 C ATOM 0 H LEU A 25 -9.090 -2.886 3.516 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.643 -1.909 2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.984 -0.745 4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.564 0.254 3.803 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.920 -1.237 1.513 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.967 0.936 0.942 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.506 0.367 2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.283 1.654 2.420 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.661 0.399 0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.978 1.116 1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.561 -0.553 1.161 1.00 0.00 H new ATOM 402 N ARG A 26 -6.712 -2.240 5.774 1.00 0.00 N ATOM 403 CA ARG A 26 -5.837 -2.191 6.978 1.00 0.00 C ATOM 404 C ARG A 26 -4.777 -3.290 6.879 1.00 0.00 C ATOM 405 O ARG A 26 -3.615 -3.072 7.163 1.00 0.00 O ATOM 406 CB ARG A 26 -6.684 -2.406 8.234 1.00 0.00 C ATOM 407 CG ARG A 26 -6.828 -1.080 8.983 1.00 0.00 C ATOM 408 CD ARG A 26 -8.307 -0.803 9.257 1.00 0.00 C ATOM 409 NE ARG A 26 -9.082 -0.947 7.992 1.00 0.00 N ATOM 410 CZ ARG A 26 -9.391 0.110 7.290 1.00 0.00 C ATOM 411 NH1 ARG A 26 -8.567 1.121 7.231 1.00 0.00 N ATOM 412 NH2 ARG A 26 -10.526 0.157 6.647 1.00 0.00 N ATOM 0 H ARG A 26 -7.632 -2.654 5.922 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.348 -1.219 7.035 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.667 -2.791 7.962 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.217 -3.151 8.878 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.275 -1.119 9.922 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.399 -0.270 8.394 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.685 -1.496 10.008 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.431 0.202 9.660 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.371 -1.872 7.674 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.680 1.086 7.734 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.810 1.946 6.682 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.171 -0.632 6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.768 0.982 6.099 1.00 0.00 H new ATOM 426 N ALA A 27 -5.166 -4.470 6.479 1.00 0.00 N ATOM 427 CA ALA A 27 -4.181 -5.578 6.362 1.00 0.00 C ATOM 428 C ALA A 27 -3.198 -5.270 5.231 1.00 0.00 C ATOM 429 O ALA A 27 -2.173 -5.910 5.095 1.00 0.00 O ATOM 430 CB ALA A 27 -4.914 -6.887 6.057 1.00 0.00 C ATOM 0 H ALA A 27 -6.124 -4.713 6.228 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.637 -5.678 7.301 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.190 -7.698 5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.614 -7.108 6.863 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.460 -6.788 5.119 1.00 0.00 H new ATOM 436 N MET A 28 -3.500 -4.295 4.418 1.00 0.00 N ATOM 437 CA MET A 28 -2.580 -3.948 3.298 1.00 0.00 C ATOM 438 C MET A 28 -1.284 -3.370 3.866 1.00 0.00 C ATOM 439 O MET A 28 -0.221 -3.531 3.300 1.00 0.00 O ATOM 440 CB MET A 28 -3.245 -2.912 2.391 1.00 0.00 C ATOM 441 CG MET A 28 -2.252 -2.463 1.318 1.00 0.00 C ATOM 442 SD MET A 28 -2.908 -2.870 -0.319 1.00 0.00 S ATOM 443 CE MET A 28 -2.139 -1.500 -1.216 1.00 0.00 C ATOM 0 H MET A 28 -4.343 -3.724 4.481 1.00 0.00 H new ATOM 0 HA MET A 28 -2.357 -4.845 2.720 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.133 -3.338 1.924 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.574 -2.055 2.979 1.00 0.00 H new ATOM 0 HG2 MET A 28 -2.077 -1.390 1.395 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.291 -2.954 1.469 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.414 -1.555 -2.269 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.484 -0.553 -0.800 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.055 -1.565 -1.120 1.00 0.00 H new ATOM 453 N GLU A 29 -1.361 -2.699 4.982 1.00 0.00 N ATOM 454 CA GLU A 29 -0.131 -2.114 5.584 1.00 0.00 C ATOM 455 C GLU A 29 0.866 -3.235 5.884 1.00 0.00 C ATOM 456 O GLU A 29 2.063 -3.056 5.788 1.00 0.00 O ATOM 457 CB GLU A 29 -0.490 -1.388 6.882 1.00 0.00 C ATOM 458 CG GLU A 29 -0.618 0.112 6.610 1.00 0.00 C ATOM 459 CD GLU A 29 -1.688 0.708 7.526 1.00 0.00 C ATOM 460 OE1 GLU A 29 -2.108 0.018 8.440 1.00 0.00 O ATOM 461 OE2 GLU A 29 -2.070 1.844 7.299 1.00 0.00 O ATOM 0 H GLU A 29 -2.222 -2.531 5.502 1.00 0.00 H new ATOM 0 HA GLU A 29 0.315 -1.405 4.887 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.427 -1.777 7.281 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.277 -1.567 7.635 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.338 0.606 6.781 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.882 0.282 5.566 1.00 0.00 H new ATOM 468 N ALA A 30 0.382 -4.391 6.248 1.00 0.00 N ATOM 469 CA ALA A 30 1.297 -5.520 6.553 1.00 0.00 C ATOM 470 C ALA A 30 2.069 -5.908 5.290 1.00 0.00 C ATOM 471 O ALA A 30 3.274 -6.058 5.308 1.00 0.00 O ATOM 472 CB ALA A 30 0.477 -6.715 7.037 1.00 0.00 C ATOM 0 H ALA A 30 -0.611 -4.600 6.347 1.00 0.00 H new ATOM 0 HA ALA A 30 2.002 -5.221 7.329 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.144 -7.547 7.262 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.074 -6.438 7.936 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.225 -7.014 6.259 1.00 0.00 H new ATOM 478 N LYS A 31 1.381 -6.076 4.194 1.00 0.00 N ATOM 479 CA LYS A 31 2.069 -6.459 2.931 1.00 0.00 C ATOM 480 C LYS A 31 3.048 -5.356 2.523 1.00 0.00 C ATOM 481 O LYS A 31 3.964 -5.580 1.757 1.00 0.00 O ATOM 482 CB LYS A 31 1.032 -6.655 1.824 1.00 0.00 C ATOM 483 CG LYS A 31 0.614 -8.126 1.771 1.00 0.00 C ATOM 484 CD LYS A 31 -0.562 -8.289 0.806 1.00 0.00 C ATOM 485 CE LYS A 31 -0.252 -9.405 -0.193 1.00 0.00 C ATOM 486 NZ LYS A 31 -1.276 -10.481 -0.073 1.00 0.00 N ATOM 0 H LYS A 31 0.370 -5.964 4.120 1.00 0.00 H new ATOM 0 HA LYS A 31 2.616 -7.389 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.162 -6.025 2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.447 -6.349 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.453 -8.742 1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.332 -8.471 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.471 -8.525 1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.745 -7.354 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.245 -9.007 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.741 -9.811 -0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.064 -11.239 -0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.262 -10.868 0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.218 -10.088 -0.275 1.00 0.00 H new ATOM 500 N LEU A 32 2.860 -4.166 3.021 1.00 0.00 N ATOM 501 CA LEU A 32 3.779 -3.052 2.655 1.00 0.00 C ATOM 502 C LEU A 32 5.222 -3.441 2.989 1.00 0.00 C ATOM 503 O LEU A 32 6.138 -3.162 2.241 1.00 0.00 O ATOM 504 CB LEU A 32 3.397 -1.796 3.439 1.00 0.00 C ATOM 505 CG LEU A 32 4.439 -0.706 3.191 1.00 0.00 C ATOM 506 CD1 LEU A 32 3.808 0.434 2.390 1.00 0.00 C ATOM 507 CD2 LEU A 32 4.943 -0.167 4.532 1.00 0.00 C ATOM 0 H LEU A 32 2.110 -3.916 3.666 1.00 0.00 H new ATOM 0 HA LEU A 32 3.696 -2.855 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.411 -1.448 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.338 -2.022 4.504 1.00 0.00 H new ATOM 0 HG LEU A 32 5.274 -1.125 2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.552 1.211 2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.449 0.052 1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.972 0.853 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.686 0.610 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.107 0.251 5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.395 -0.978 5.103 1.00 0.00 H new ATOM 519 N LYS A 33 5.434 -4.078 4.109 1.00 0.00 N ATOM 520 CA LYS A 33 6.819 -4.477 4.489 1.00 0.00 C ATOM 521 C LYS A 33 7.427 -5.347 3.386 1.00 0.00 C ATOM 522 O LYS A 33 8.621 -5.337 3.164 1.00 0.00 O ATOM 523 CB LYS A 33 6.782 -5.265 5.801 1.00 0.00 C ATOM 524 CG LYS A 33 8.000 -4.896 6.651 1.00 0.00 C ATOM 525 CD LYS A 33 8.139 -5.889 7.806 1.00 0.00 C ATOM 526 CE LYS A 33 8.676 -5.162 9.040 1.00 0.00 C ATOM 527 NZ LYS A 33 8.253 -5.890 10.269 1.00 0.00 N ATOM 0 H LYS A 33 4.708 -4.339 4.777 1.00 0.00 H new ATOM 0 HA LYS A 33 7.429 -3.583 4.619 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.864 -5.043 6.345 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.779 -6.335 5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.901 -4.907 6.038 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.892 -3.883 7.040 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.173 -6.342 8.029 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.813 -6.698 7.525 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.763 -5.103 8.996 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.302 -4.139 9.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.618 -5.396 11.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.214 -5.924 10.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.631 -6.859 10.246 1.00 0.00 H new ATOM 541 N ALA A 34 6.617 -6.102 2.695 1.00 0.00 N ATOM 542 CA ALA A 34 7.155 -6.973 1.609 1.00 0.00 C ATOM 543 C ALA A 34 7.818 -6.105 0.536 1.00 0.00 C ATOM 544 O ALA A 34 8.795 -6.495 -0.072 1.00 0.00 O ATOM 545 CB ALA A 34 6.011 -7.774 0.984 1.00 0.00 C ATOM 0 H ALA A 34 5.608 -6.154 2.834 1.00 0.00 H new ATOM 0 HA ALA A 34 7.893 -7.658 2.026 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.403 -8.410 0.191 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.541 -8.394 1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.272 -7.089 0.568 1.00 0.00 H new ATOM 551 N GLU A 35 7.297 -4.933 0.297 1.00 0.00 N ATOM 552 CA GLU A 35 7.901 -4.045 -0.738 1.00 0.00 C ATOM 553 C GLU A 35 9.204 -3.446 -0.202 1.00 0.00 C ATOM 554 O GLU A 35 10.272 -3.686 -0.731 1.00 0.00 O ATOM 555 CB GLU A 35 6.922 -2.919 -1.080 1.00 0.00 C ATOM 556 CG GLU A 35 6.546 -3.003 -2.562 1.00 0.00 C ATOM 557 CD GLU A 35 5.913 -4.365 -2.852 1.00 0.00 C ATOM 558 OE1 GLU A 35 5.017 -4.748 -2.118 1.00 0.00 O ATOM 559 OE2 GLU A 35 6.334 -5.000 -3.804 1.00 0.00 O ATOM 0 H GLU A 35 6.480 -4.551 0.773 1.00 0.00 H new ATOM 0 HA GLU A 35 8.113 -4.626 -1.635 1.00 0.00 H new ATOM 0 HB2 GLU A 35 6.028 -3.000 -0.462 1.00 0.00 H new ATOM 0 HB3 GLU A 35 7.374 -1.951 -0.863 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.849 -2.205 -2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.432 -2.863 -3.181 1.00 0.00 H new ATOM 566 N ILE A 36 9.128 -2.668 0.844 1.00 0.00 N ATOM 567 CA ILE A 36 10.366 -2.056 1.410 1.00 0.00 C ATOM 568 C ILE A 36 11.421 -3.143 1.624 1.00 0.00 C ATOM 569 O ILE A 36 12.607 -2.880 1.618 1.00 0.00 O ATOM 570 CB ILE A 36 10.041 -1.387 2.749 1.00 0.00 C ATOM 571 CG1 ILE A 36 9.241 -0.107 2.497 1.00 0.00 C ATOM 572 CG2 ILE A 36 11.340 -1.037 3.477 1.00 0.00 C ATOM 573 CD1 ILE A 36 7.793 -0.312 2.948 1.00 0.00 C ATOM 0 H ILE A 36 8.264 -2.430 1.331 1.00 0.00 H new ATOM 0 HA ILE A 36 10.751 -1.309 0.716 1.00 0.00 H new ATOM 0 HB ILE A 36 9.454 -2.071 3.362 1.00 0.00 H new ATOM 0 HG12 ILE A 36 9.687 0.726 3.040 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.270 0.150 1.438 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.106 -0.561 4.429 1.00 0.00 H new ATOM 0 HG22 ILE A 36 11.913 -1.947 3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 36 11.928 -0.353 2.864 1.00 0.00 H new ATOM 0 HD11 ILE A 36 7.223 0.600 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 36 7.350 -1.134 2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 36 7.773 -0.548 4.012 1.00 0.00 H new ATOM 585 N GLN A 37 11.001 -4.364 1.815 1.00 0.00 N ATOM 586 CA GLN A 37 11.983 -5.464 2.030 1.00 0.00 C ATOM 587 C GLN A 37 13.116 -5.343 1.010 1.00 0.00 C ATOM 588 O GLN A 37 14.272 -5.218 1.364 1.00 0.00 O ATOM 589 CB GLN A 37 11.284 -6.813 1.858 1.00 0.00 C ATOM 590 CG GLN A 37 12.137 -7.911 2.499 1.00 0.00 C ATOM 591 CD GLN A 37 11.640 -9.282 2.037 1.00 0.00 C ATOM 592 OE1 GLN A 37 11.686 -9.594 0.864 1.00 0.00 O ATOM 593 NE2 GLN A 37 11.166 -10.120 2.918 1.00 0.00 N ATOM 0 H GLN A 37 10.021 -4.647 1.831 1.00 0.00 H new ATOM 0 HA GLN A 37 12.392 -5.393 3.038 1.00 0.00 H new ATOM 0 HB2 GLN A 37 10.298 -6.786 2.321 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.133 -7.025 0.799 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.183 -7.780 2.223 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.083 -7.840 3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.128 -9.857 3.903 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.834 -11.038 2.622 1.00 0.00 H new ATOM 602 N LYS A 38 12.794 -5.380 -0.253 1.00 0.00 N ATOM 603 CA LYS A 38 13.851 -5.270 -1.293 1.00 0.00 C ATOM 604 C LYS A 38 14.514 -3.894 -1.205 1.00 0.00 C ATOM 605 O LYS A 38 15.696 -3.762 -1.451 1.00 0.00 O ATOM 606 CB LYS A 38 13.224 -5.448 -2.678 1.00 0.00 C ATOM 607 CG LYS A 38 14.279 -5.189 -3.755 1.00 0.00 C ATOM 608 CD LYS A 38 14.759 -6.522 -4.331 1.00 0.00 C ATOM 609 CE LYS A 38 15.984 -6.283 -5.215 1.00 0.00 C ATOM 610 NZ LYS A 38 17.222 -6.476 -4.410 1.00 0.00 N ATOM 0 H LYS A 38 11.843 -5.482 -0.609 1.00 0.00 H new ATOM 0 HA LYS A 38 14.601 -6.044 -1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.825 -6.457 -2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.387 -4.760 -2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.860 -4.568 -4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.120 -4.640 -3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.008 -7.211 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.963 -6.987 -4.912 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.976 -6.971 -6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.958 -5.274 -5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.055 -6.314 -5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.230 -5.802 -3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.247 -7.447 -4.039 1.00 0.00 H new