USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 299 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 Set 1.1: A 12 GLN : amide:sc= -0.223 X(o=0.41,f=-0.071) USER MOD Set 1.2: A 16 THR OG1 : rot -156:sc= 0.632 USER MOD Single : A 1 LYS N :NH3+ 155:sc= 0.0139 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.0134) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0773 X(o=-0.077,f=-0.013) USER MOD Single : A 23 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.15) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.780 -3.874 -1.642 1.00 0.00 N ATOM 2 CA LYS A 1 -24.175 -3.002 -2.794 1.00 0.00 C ATOM 3 C LYS A 1 -24.582 -1.608 -2.294 1.00 0.00 C ATOM 4 O LYS A 1 -24.968 -1.454 -1.152 1.00 0.00 O ATOM 5 CB LYS A 1 -25.367 -3.702 -3.463 1.00 0.00 C ATOM 6 CG LYS A 1 -24.934 -4.307 -4.804 1.00 0.00 C ATOM 7 CD LYS A 1 -24.912 -3.218 -5.884 1.00 0.00 C ATOM 8 CE LYS A 1 -24.189 -3.736 -7.135 1.00 0.00 C ATOM 9 NZ LYS A 1 -22.734 -3.513 -6.884 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.916 -4.872 -1.900 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.780 -3.710 -1.410 1.00 0.00 H new ATOM 0 H3 LYS A 1 -24.369 -3.646 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.350 -2.864 -3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -25.754 -4.484 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -26.176 -2.989 -3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.946 -4.757 -4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -25.620 -5.104 -5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -25.931 -2.925 -6.138 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -24.409 -2.328 -5.505 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.400 -4.793 -7.300 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -24.519 -3.202 -8.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.180 -4.229 -7.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.466 -2.565 -7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.542 -3.589 -5.865 1.00 0.00 H new ATOM 22 N LEU A 2 -24.492 -0.609 -3.153 1.00 0.00 N ATOM 23 CA LEU A 2 -24.857 0.809 -2.797 1.00 0.00 C ATOM 24 C LEU A 2 -23.874 1.389 -1.767 1.00 0.00 C ATOM 25 O LEU A 2 -23.781 0.913 -0.650 1.00 0.00 O ATOM 26 CB LEU A 2 -26.290 0.774 -2.243 1.00 0.00 C ATOM 27 CG LEU A 2 -26.974 2.127 -2.479 1.00 0.00 C ATOM 28 CD1 LEU A 2 -28.404 1.902 -2.980 1.00 0.00 C ATOM 29 CD2 LEU A 2 -27.018 2.917 -1.168 1.00 0.00 C ATOM 0 H LEU A 2 -24.171 -0.723 -4.114 1.00 0.00 H new ATOM 0 HA LEU A 2 -24.801 1.456 -3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -26.858 -0.020 -2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -26.272 0.547 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 2 -26.410 2.687 -3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -28.887 2.865 -3.147 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -28.378 1.342 -3.915 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -28.966 1.338 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -27.504 3.878 -1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -27.579 2.353 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -26.002 3.083 -0.809 1.00 0.00 H new ATOM 41 N PHE A 3 -23.143 2.419 -2.154 1.00 0.00 N ATOM 42 CA PHE A 3 -22.140 3.083 -1.252 1.00 0.00 C ATOM 43 C PHE A 3 -20.951 2.149 -0.980 1.00 0.00 C ATOM 44 O PHE A 3 -21.050 0.942 -1.120 1.00 0.00 O ATOM 45 CB PHE A 3 -22.880 3.441 0.049 1.00 0.00 C ATOM 46 CG PHE A 3 -22.439 4.803 0.535 1.00 0.00 C ATOM 47 CD1 PHE A 3 -22.900 5.960 -0.106 1.00 0.00 C ATOM 48 CD2 PHE A 3 -21.569 4.910 1.628 1.00 0.00 C ATOM 49 CE1 PHE A 3 -22.492 7.221 0.344 1.00 0.00 C ATOM 50 CE2 PHE A 3 -21.162 6.171 2.078 1.00 0.00 C ATOM 51 CZ PHE A 3 -21.622 7.327 1.436 1.00 0.00 C ATOM 0 H PHE A 3 -23.204 2.835 -3.083 1.00 0.00 H new ATOM 0 HA PHE A 3 -21.729 3.980 -1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.956 3.438 -0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.676 2.690 0.812 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -23.571 5.879 -0.948 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -21.212 4.019 2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -22.848 8.112 -0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -20.492 6.253 2.921 1.00 0.00 H new ATOM 0 HZ PHE A 3 -21.306 8.300 1.783 1.00 0.00 H new ATOM 61 N LEU A 4 -19.824 2.712 -0.594 1.00 0.00 N ATOM 62 CA LEU A 4 -18.594 1.896 -0.303 1.00 0.00 C ATOM 63 C LEU A 4 -18.249 1.002 -1.515 1.00 0.00 C ATOM 64 O LEU A 4 -18.250 1.487 -2.632 1.00 0.00 O ATOM 65 CB LEU A 4 -18.926 1.089 0.967 1.00 0.00 C ATOM 66 CG LEU A 4 -19.170 2.036 2.148 1.00 0.00 C ATOM 67 CD1 LEU A 4 -20.122 1.376 3.148 1.00 0.00 C ATOM 68 CD2 LEU A 4 -17.841 2.343 2.845 1.00 0.00 C ATOM 0 H LEU A 4 -19.703 3.717 -0.467 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.708 2.509 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -19.810 0.475 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -18.106 0.410 1.200 1.00 0.00 H new ATOM 0 HG LEU A 4 -19.612 2.962 1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -20.294 2.051 3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -21.071 1.158 2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.680 0.449 3.513 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.017 3.016 3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -17.399 1.416 3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.160 2.816 2.137 1.00 0.00 H new ATOM 80 N ALA A 5 -17.958 -0.275 -1.311 1.00 0.00 N ATOM 81 CA ALA A 5 -17.607 -1.224 -2.428 1.00 0.00 C ATOM 82 C ALA A 5 -16.349 -0.752 -3.180 1.00 0.00 C ATOM 83 O ALA A 5 -15.259 -1.228 -2.911 1.00 0.00 O ATOM 84 CB ALA A 5 -18.840 -1.298 -3.345 1.00 0.00 C ATOM 0 H ALA A 5 -17.950 -0.707 -0.387 1.00 0.00 H new ATOM 0 HA ALA A 5 -17.364 -2.215 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -18.637 -1.976 -4.174 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -19.694 -1.666 -2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -19.064 -0.305 -3.735 1.00 0.00 H new ATOM 90 N ARG A 6 -16.485 0.180 -4.101 1.00 0.00 N ATOM 91 CA ARG A 6 -15.299 0.694 -4.861 1.00 0.00 C ATOM 92 C ARG A 6 -14.323 1.402 -3.906 1.00 0.00 C ATOM 93 O ARG A 6 -13.132 1.425 -4.144 1.00 0.00 O ATOM 94 CB ARG A 6 -15.855 1.689 -5.890 1.00 0.00 C ATOM 95 CG ARG A 6 -16.608 0.939 -6.996 1.00 0.00 C ATOM 96 CD ARG A 6 -15.846 1.052 -8.321 1.00 0.00 C ATOM 97 NE ARG A 6 -16.349 -0.079 -9.154 1.00 0.00 N ATOM 98 CZ ARG A 6 -17.026 0.161 -10.247 1.00 0.00 C ATOM 99 NH1 ARG A 6 -16.393 0.338 -11.379 1.00 0.00 N ATOM 100 NH2 ARG A 6 -18.333 0.224 -10.204 1.00 0.00 N ATOM 0 H ARG A 6 -17.374 0.608 -4.358 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.751 -0.115 -5.345 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -16.524 2.396 -5.399 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.040 2.269 -6.323 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -16.723 -0.110 -6.722 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -17.611 1.351 -7.108 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -16.034 2.011 -8.803 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -14.770 0.979 -8.165 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.165 -1.041 -8.871 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -15.375 0.289 -11.407 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -16.918 0.525 -12.233 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.821 0.086 -9.319 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.863 0.411 -11.055 1.00 0.00 H new ATOM 114 N LEU A 7 -14.821 1.975 -2.830 1.00 0.00 N ATOM 115 CA LEU A 7 -13.934 2.683 -1.846 1.00 0.00 C ATOM 116 C LEU A 7 -13.250 1.700 -0.873 1.00 0.00 C ATOM 117 O LEU A 7 -12.493 2.122 -0.018 1.00 0.00 O ATOM 118 CB LEU A 7 -14.862 3.625 -1.069 1.00 0.00 C ATOM 119 CG LEU A 7 -15.420 4.709 -2.000 1.00 0.00 C ATOM 120 CD1 LEU A 7 -16.925 4.857 -1.771 1.00 0.00 C ATOM 121 CD2 LEU A 7 -14.728 6.042 -1.703 1.00 0.00 C ATOM 0 H LEU A 7 -15.812 1.982 -2.591 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.131 3.211 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.682 3.057 -0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.316 4.088 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 7 -15.237 4.425 -3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.320 5.628 -2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -17.420 3.909 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -17.109 5.140 -0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.124 6.813 -2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.911 6.324 -0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.655 5.940 -1.867 1.00 0.00 H new ATOM 133 N ILE A 8 -13.501 0.411 -0.979 1.00 0.00 N ATOM 134 CA ILE A 8 -12.856 -0.569 -0.045 1.00 0.00 C ATOM 135 C ILE A 8 -11.662 -1.240 -0.737 1.00 0.00 C ATOM 136 O ILE A 8 -10.546 -1.188 -0.247 1.00 0.00 O ATOM 137 CB ILE A 8 -13.932 -1.615 0.298 1.00 0.00 C ATOM 138 CG1 ILE A 8 -15.254 -0.936 0.701 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.452 -2.506 1.450 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.054 -0.022 1.917 1.00 0.00 C ATOM 0 H ILE A 8 -14.125 -0.002 -1.673 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.485 -0.079 0.855 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.105 -2.222 -0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -15.638 -0.354 -0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -16.002 -1.695 0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.220 -3.242 1.685 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.536 -3.018 1.156 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.258 -1.891 2.329 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.003 0.445 2.181 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.693 -0.611 2.760 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.324 0.751 1.675 1.00 0.00 H new ATOM 152 N TRP A 9 -11.898 -1.871 -1.867 1.00 0.00 N ATOM 153 CA TRP A 9 -10.788 -2.558 -2.606 1.00 0.00 C ATOM 154 C TRP A 9 -9.716 -1.556 -3.076 1.00 0.00 C ATOM 155 O TRP A 9 -8.541 -1.868 -3.047 1.00 0.00 O ATOM 156 CB TRP A 9 -11.454 -3.307 -3.780 1.00 0.00 C ATOM 157 CG TRP A 9 -11.628 -2.417 -4.977 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.728 -1.681 -5.250 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.684 -2.162 -6.059 1.00 0.00 C ATOM 160 NE1 TRP A 9 -12.520 -0.988 -6.429 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.276 -1.253 -6.966 1.00 0.00 C ATOM 162 CE3 TRP A 9 -9.388 -2.628 -6.335 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -10.601 -0.820 -8.110 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -8.707 -2.196 -7.483 1.00 0.00 C ATOM 165 CH2 TRP A 9 -9.311 -1.295 -8.369 1.00 0.00 C ATOM 0 H TRP A 9 -12.815 -1.939 -2.309 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.254 -3.257 -1.963 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -10.847 -4.170 -4.053 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.425 -3.688 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -13.623 -1.640 -4.647 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -13.203 -0.358 -6.850 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -8.913 -3.323 -5.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.071 -0.124 -8.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.711 -2.561 -7.685 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.781 -0.967 -9.251 1.00 0.00 H new ATOM 176 N TRP A 10 -10.096 -0.370 -3.507 1.00 0.00 N ATOM 177 CA TRP A 10 -9.074 0.624 -3.972 1.00 0.00 C ATOM 178 C TRP A 10 -8.182 1.055 -2.798 1.00 0.00 C ATOM 179 O TRP A 10 -6.975 1.169 -2.941 1.00 0.00 O ATOM 180 CB TRP A 10 -9.858 1.815 -4.536 1.00 0.00 C ATOM 181 CG TRP A 10 -8.916 2.739 -5.246 1.00 0.00 C ATOM 182 CD1 TRP A 10 -8.839 4.075 -5.047 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.918 2.420 -6.260 1.00 0.00 C ATOM 184 NE1 TRP A 10 -7.858 4.593 -5.871 1.00 0.00 N ATOM 185 CE2 TRP A 10 -7.262 3.614 -6.639 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.523 1.222 -6.880 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -6.249 3.619 -7.599 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.507 1.220 -7.846 1.00 0.00 C ATOM 189 CH2 TRP A 10 -5.871 2.417 -8.206 1.00 0.00 C ATOM 0 H TRP A 10 -11.064 -0.052 -3.556 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.416 0.200 -4.731 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.628 1.465 -5.223 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.366 2.345 -3.730 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.445 4.644 -4.357 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.605 5.580 -5.907 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.006 0.295 -6.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.761 4.543 -7.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.213 0.293 -8.315 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.090 2.411 -8.952 1.00 0.00 H new ATOM 200 N LEU A 11 -8.771 1.283 -1.644 1.00 0.00 N ATOM 201 CA LEU A 11 -7.974 1.699 -0.444 1.00 0.00 C ATOM 202 C LEU A 11 -6.979 0.588 -0.080 1.00 0.00 C ATOM 203 O LEU A 11 -5.834 0.862 0.225 1.00 0.00 O ATOM 204 CB LEU A 11 -8.990 1.926 0.686 1.00 0.00 C ATOM 205 CG LEU A 11 -9.356 3.415 0.802 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.125 4.227 1.216 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.881 3.941 -0.540 1.00 0.00 C ATOM 0 H LEU A 11 -9.775 1.198 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.396 2.605 -0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.889 1.340 0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.574 1.575 1.630 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.134 3.521 1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.394 5.280 1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.762 3.871 2.180 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.342 4.108 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.136 4.996 -0.443 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.112 3.823 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.769 3.378 -0.829 1.00 0.00 H new ATOM 219 N GLN A 12 -7.410 -0.657 -0.124 1.00 0.00 N ATOM 220 CA GLN A 12 -6.491 -1.797 0.204 1.00 0.00 C ATOM 221 C GLN A 12 -5.315 -1.792 -0.787 1.00 0.00 C ATOM 222 O GLN A 12 -4.169 -1.903 -0.395 1.00 0.00 O ATOM 223 CB GLN A 12 -7.335 -3.071 0.047 1.00 0.00 C ATOM 224 CG GLN A 12 -6.725 -4.216 0.866 1.00 0.00 C ATOM 225 CD GLN A 12 -5.433 -4.702 0.199 1.00 0.00 C ATOM 226 OE1 GLN A 12 -5.463 -5.237 -0.891 1.00 0.00 O ATOM 227 NE2 GLN A 12 -4.290 -4.535 0.811 1.00 0.00 N ATOM 0 H GLN A 12 -8.361 -0.930 -0.374 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.077 -1.728 1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.356 -2.882 0.377 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.387 -3.354 -1.004 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.516 -3.878 1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.436 -5.038 0.944 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.262 -4.086 1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.426 -4.854 0.373 1.00 0.00 H new ATOM 236 N TYR A 13 -5.610 -1.650 -2.064 1.00 0.00 N ATOM 237 CA TYR A 13 -4.540 -1.619 -3.118 1.00 0.00 C ATOM 238 C TYR A 13 -3.532 -0.501 -2.801 1.00 0.00 C ATOM 239 O TYR A 13 -2.333 -0.695 -2.894 1.00 0.00 O ATOM 240 CB TYR A 13 -5.274 -1.324 -4.439 1.00 0.00 C ATOM 241 CG TYR A 13 -5.644 -2.607 -5.154 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.314 -3.637 -4.475 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.319 -2.765 -6.509 1.00 0.00 C ATOM 244 CE1 TYR A 13 -6.654 -4.815 -5.148 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.661 -3.944 -7.180 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.328 -4.969 -6.501 1.00 0.00 C ATOM 247 OH TYR A 13 -6.663 -6.128 -7.169 1.00 0.00 O ATOM 0 H TYR A 13 -6.560 -1.553 -2.423 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.984 -2.555 -3.170 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.174 -0.744 -4.237 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.640 -0.715 -5.083 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.567 -3.520 -3.432 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.804 -1.975 -7.035 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.168 -5.607 -4.624 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.410 -4.063 -8.224 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.364 -6.067 -8.100 1.00 0.00 H new ATOM 257 N PHE A 14 -4.023 0.661 -2.425 1.00 0.00 N ATOM 258 CA PHE A 14 -3.127 1.817 -2.086 1.00 0.00 C ATOM 259 C PHE A 14 -2.229 1.475 -0.880 1.00 0.00 C ATOM 260 O PHE A 14 -1.066 1.841 -0.849 1.00 0.00 O ATOM 261 CB PHE A 14 -4.088 2.971 -1.759 1.00 0.00 C ATOM 262 CG PHE A 14 -3.324 4.168 -1.236 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.622 4.997 -2.121 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.319 4.448 0.136 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.916 6.102 -1.633 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.613 5.554 0.623 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.911 6.381 -0.261 1.00 0.00 C ATOM 0 H PHE A 14 -5.020 0.859 -2.338 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.449 2.072 -2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.646 3.251 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.817 2.645 -1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.626 4.783 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.860 3.810 0.819 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.374 6.740 -2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.610 5.769 1.681 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.366 7.234 0.115 1.00 0.00 H new ATOM 277 N ILE A 15 -2.761 0.783 0.106 1.00 0.00 N ATOM 278 CA ILE A 15 -1.949 0.411 1.316 1.00 0.00 C ATOM 279 C ILE A 15 -0.816 -0.546 0.908 1.00 0.00 C ATOM 280 O ILE A 15 0.328 -0.344 1.275 1.00 0.00 O ATOM 281 CB ILE A 15 -2.932 -0.261 2.292 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.949 0.775 2.792 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.178 -0.833 3.500 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.200 0.065 3.316 1.00 0.00 C ATOM 0 H ILE A 15 -3.728 0.458 0.124 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.478 1.277 1.781 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.443 -1.069 1.768 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.506 1.381 3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.218 1.454 1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.886 -1.305 4.181 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.454 -1.573 3.160 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.658 -0.028 4.019 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.918 0.806 3.669 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.649 -0.521 2.514 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.926 -0.596 4.138 1.00 0.00 H new ATOM 296 N THR A 16 -1.132 -1.574 0.147 1.00 0.00 N ATOM 297 CA THR A 16 -0.083 -2.551 -0.301 1.00 0.00 C ATOM 298 C THR A 16 0.939 -1.837 -1.200 1.00 0.00 C ATOM 299 O THR A 16 2.122 -2.106 -1.113 1.00 0.00 O ATOM 300 CB THR A 16 -0.836 -3.660 -1.059 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.605 -4.424 -0.135 1.00 0.00 O ATOM 302 CG2 THR A 16 0.147 -4.587 -1.784 1.00 0.00 C ATOM 0 H THR A 16 -2.075 -1.778 -0.183 1.00 0.00 H new ATOM 0 HA THR A 16 0.477 -2.974 0.533 1.00 0.00 H new ATOM 0 HB THR A 16 -1.489 -3.195 -1.798 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.769 -5.316 -0.505 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.407 -5.363 -2.313 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.733 -4.009 -2.498 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.815 -5.049 -1.057 1.00 0.00 H new ATOM 310 N ARG A 17 0.499 -0.929 -2.047 1.00 0.00 N ATOM 311 CA ARG A 17 1.454 -0.190 -2.942 1.00 0.00 C ATOM 312 C ARG A 17 2.454 0.607 -2.089 1.00 0.00 C ATOM 313 O ARG A 17 3.621 0.696 -2.421 1.00 0.00 O ATOM 314 CB ARG A 17 0.600 0.766 -3.784 1.00 0.00 C ATOM 315 CG ARG A 17 0.068 0.036 -5.019 1.00 0.00 C ATOM 316 CD ARG A 17 -1.250 0.677 -5.467 1.00 0.00 C ATOM 317 NE ARG A 17 -1.187 0.710 -6.958 1.00 0.00 N ATOM 318 CZ ARG A 17 -1.670 -0.283 -7.654 1.00 0.00 C ATOM 319 NH1 ARG A 17 -2.963 -0.381 -7.836 1.00 0.00 N ATOM 320 NH2 ARG A 17 -0.858 -1.174 -8.167 1.00 0.00 N ATOM 0 H ARG A 17 -0.481 -0.668 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 17 2.023 -0.873 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.231 1.146 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.195 1.628 -4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.800 0.084 -5.825 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.088 -1.019 -4.792 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.106 0.097 -5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.359 1.681 -5.056 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.766 1.509 -7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.589 0.317 -7.435 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.344 -1.155 -8.379 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.148 -1.090 -8.022 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.232 -1.951 -8.711 1.00 0.00 H new ATOM 334 N ALA A 18 1.998 1.176 -0.993 1.00 0.00 N ATOM 335 CA ALA A 18 2.904 1.965 -0.098 1.00 0.00 C ATOM 336 C ALA A 18 3.905 1.023 0.592 1.00 0.00 C ATOM 337 O ALA A 18 5.083 1.314 0.669 1.00 0.00 O ATOM 338 CB ALA A 18 1.982 2.630 0.933 1.00 0.00 C ATOM 0 H ALA A 18 1.028 1.125 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 18 3.486 2.706 -0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.579 3.226 1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.268 3.275 0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.443 1.862 1.488 1.00 0.00 H new ATOM 344 N GLU A 19 3.438 -0.100 1.083 1.00 0.00 N ATOM 345 CA GLU A 19 4.345 -1.078 1.767 1.00 0.00 C ATOM 346 C GLU A 19 5.263 -1.772 0.745 1.00 0.00 C ATOM 347 O GLU A 19 6.411 -2.054 1.036 1.00 0.00 O ATOM 348 CB GLU A 19 3.413 -2.087 2.445 1.00 0.00 C ATOM 349 CG GLU A 19 2.662 -1.399 3.590 1.00 0.00 C ATOM 350 CD GLU A 19 1.920 -2.441 4.427 1.00 0.00 C ATOM 351 OE1 GLU A 19 2.569 -3.108 5.215 1.00 0.00 O ATOM 352 OE2 GLU A 19 0.715 -2.554 4.269 1.00 0.00 O ATOM 0 H GLU A 19 2.459 -0.384 1.039 1.00 0.00 H new ATOM 0 HA GLU A 19 5.002 -0.591 2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.704 -2.488 1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.989 -2.930 2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.363 -0.849 4.217 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.956 -0.673 3.188 1.00 0.00 H new ATOM 359 N ALA A 20 4.768 -2.039 -0.444 1.00 0.00 N ATOM 360 CA ALA A 20 5.601 -2.711 -1.497 1.00 0.00 C ATOM 361 C ALA A 20 6.762 -1.811 -1.959 1.00 0.00 C ATOM 362 O ALA A 20 7.714 -2.296 -2.543 1.00 0.00 O ATOM 363 CB ALA A 20 4.647 -2.993 -2.662 1.00 0.00 C ATOM 0 H ALA A 20 3.815 -1.818 -0.732 1.00 0.00 H new ATOM 0 HA ALA A 20 6.057 -3.623 -1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.192 -3.485 -3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.839 -3.641 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.230 -2.054 -3.026 1.00 0.00 H new ATOM 369 N HIS A 21 6.698 -0.522 -1.706 1.00 0.00 N ATOM 370 CA HIS A 21 7.799 0.397 -2.131 1.00 0.00 C ATOM 371 C HIS A 21 8.681 0.773 -0.930 1.00 0.00 C ATOM 372 O HIS A 21 9.889 0.787 -1.047 1.00 0.00 O ATOM 373 CB HIS A 21 7.104 1.634 -2.713 1.00 0.00 C ATOM 374 CG HIS A 21 6.619 1.342 -4.111 1.00 0.00 C ATOM 375 ND1 HIS A 21 5.434 1.862 -4.603 1.00 0.00 N ATOM 376 CD2 HIS A 21 7.145 0.584 -5.131 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.284 1.417 -5.863 1.00 0.00 C ATOM 378 NE2 HIS A 21 6.300 0.635 -6.236 1.00 0.00 N ATOM 0 H HIS A 21 5.925 -0.068 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 21 8.457 -0.070 -2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.264 1.921 -2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.795 2.477 -2.727 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.073 0.033 -5.082 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.444 1.662 -6.496 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.429 0.174 -7.137 1.00 0.00 H new ATOM 386 N LEU A 22 8.094 1.075 0.211 1.00 0.00 N ATOM 387 CA LEU A 22 8.902 1.454 1.422 1.00 0.00 C ATOM 388 C LEU A 22 9.916 0.358 1.787 1.00 0.00 C ATOM 389 O LEU A 22 11.050 0.656 2.110 1.00 0.00 O ATOM 390 CB LEU A 22 7.899 1.651 2.567 1.00 0.00 C ATOM 391 CG LEU A 22 7.876 3.126 2.984 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.725 3.847 2.278 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.680 3.228 4.500 1.00 0.00 C ATOM 0 H LEU A 22 7.084 1.075 0.355 1.00 0.00 H new ATOM 0 HA LEU A 22 9.477 2.360 1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.904 1.337 2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.175 1.027 3.417 1.00 0.00 H new ATOM 0 HG LEU A 22 8.822 3.590 2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.713 4.895 2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.861 3.780 1.199 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.779 3.380 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.664 4.277 4.795 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.736 2.759 4.777 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.500 2.721 5.008 1.00 0.00 H new ATOM 405 N GLN A 23 9.521 -0.896 1.733 1.00 0.00 N ATOM 406 CA GLN A 23 10.472 -2.007 2.075 1.00 0.00 C ATOM 407 C GLN A 23 11.611 -2.085 1.046 1.00 0.00 C ATOM 408 O GLN A 23 12.706 -2.521 1.357 1.00 0.00 O ATOM 409 CB GLN A 23 9.632 -3.291 2.083 1.00 0.00 C ATOM 410 CG GLN A 23 9.196 -3.627 3.517 1.00 0.00 C ATOM 411 CD GLN A 23 8.375 -2.474 4.111 1.00 0.00 C ATOM 412 OE1 GLN A 23 7.182 -2.393 3.903 1.00 0.00 O ATOM 413 NE2 GLN A 23 8.968 -1.572 4.848 1.00 0.00 N ATOM 0 H GLN A 23 8.583 -1.197 1.467 1.00 0.00 H new ATOM 0 HA GLN A 23 10.949 -1.847 3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.755 -3.165 1.448 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.211 -4.116 1.668 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.604 -4.542 3.519 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.073 -3.814 4.136 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.970 -1.637 5.025 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.428 -0.803 5.246 1.00 0.00 H new ATOM 422 N VAL A 24 11.352 -1.653 -0.162 1.00 0.00 N ATOM 423 CA VAL A 24 12.395 -1.672 -1.236 1.00 0.00 C ATOM 424 C VAL A 24 12.871 -0.227 -1.494 1.00 0.00 C ATOM 425 O VAL A 24 13.069 0.183 -2.625 1.00 0.00 O ATOM 426 CB VAL A 24 11.700 -2.275 -2.473 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.742 -2.617 -3.543 1.00 0.00 C ATOM 428 CG2 VAL A 24 10.951 -3.561 -2.094 1.00 0.00 C ATOM 0 H VAL A 24 10.448 -1.282 -0.455 1.00 0.00 H new ATOM 0 HA VAL A 24 13.275 -2.258 -0.971 1.00 0.00 H new ATOM 0 HB VAL A 24 10.994 -1.540 -2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.243 -3.043 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.274 -1.712 -3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.452 -3.341 -3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.466 -3.974 -2.979 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.657 -4.289 -1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.198 -3.334 -1.340 1.00 0.00 H new ATOM 438 N TRP A 25 13.051 0.550 -0.442 1.00 0.00 N ATOM 439 CA TRP A 25 13.507 1.972 -0.600 1.00 0.00 C ATOM 440 C TRP A 25 14.139 2.525 0.694 1.00 0.00 C ATOM 441 O TRP A 25 15.097 3.274 0.626 1.00 0.00 O ATOM 442 CB TRP A 25 12.245 2.766 -0.958 1.00 0.00 C ATOM 443 CG TRP A 25 12.615 3.984 -1.745 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.593 4.070 -3.096 1.00 0.00 C ATOM 445 CD2 TRP A 25 13.058 5.286 -1.260 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.995 5.339 -3.471 1.00 0.00 N ATOM 447 CE2 TRP A 25 13.293 6.126 -2.376 1.00 0.00 C ATOM 448 CE3 TRP A 25 13.277 5.813 0.025 1.00 0.00 C ATOM 449 CZ2 TRP A 25 13.729 7.443 -2.218 1.00 0.00 C ATOM 450 CZ3 TRP A 25 13.716 7.135 0.186 1.00 0.00 C ATOM 451 CH2 TRP A 25 13.942 7.949 -0.932 1.00 0.00 C ATOM 0 H TRP A 25 12.900 0.255 0.523 1.00 0.00 H new ATOM 0 HA TRP A 25 14.279 2.048 -1.365 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.564 2.142 -1.537 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.717 3.056 -0.049 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.308 3.277 -3.771 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.063 5.655 -4.438 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.106 5.195 0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 13.901 8.067 -3.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.881 7.528 1.178 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.280 8.966 -0.801 1.00 0.00 H new ATOM 462 N ILE A 26 13.617 2.180 1.857 1.00 0.00 N ATOM 463 CA ILE A 26 14.186 2.696 3.153 1.00 0.00 C ATOM 464 C ILE A 26 15.686 2.345 3.307 1.00 0.00 C ATOM 465 O ILE A 26 16.071 1.201 3.144 1.00 0.00 O ATOM 466 CB ILE A 26 13.331 2.055 4.266 1.00 0.00 C ATOM 467 CG1 ILE A 26 13.716 2.649 5.629 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.520 0.531 4.309 1.00 0.00 C ATOM 469 CD1 ILE A 26 12.696 3.719 6.029 1.00 0.00 C ATOM 0 H ILE A 26 12.815 1.558 1.963 1.00 0.00 H new ATOM 0 HA ILE A 26 14.145 3.784 3.197 1.00 0.00 H new ATOM 0 HB ILE A 26 12.285 2.269 4.047 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.749 1.863 6.384 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.714 3.084 5.579 1.00 0.00 H new ATOM 0 HG21 ILE A 26 12.904 0.110 5.104 1.00 0.00 H new ATOM 0 HG22 ILE A 26 13.223 0.100 3.353 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.568 0.300 4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 26 12.970 4.140 6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.685 4.510 5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.705 3.270 6.097 1.00 0.00 H new ATOM 481 N PRO A 27 16.489 3.346 3.615 1.00 0.00 N ATOM 482 CA PRO A 27 17.954 3.139 3.791 1.00 0.00 C ATOM 483 C PRO A 27 18.291 2.661 5.220 1.00 0.00 C ATOM 484 O PRO A 27 18.024 3.364 6.179 1.00 0.00 O ATOM 485 CB PRO A 27 18.535 4.527 3.524 1.00 0.00 C ATOM 486 CG PRO A 27 17.437 5.499 3.831 1.00 0.00 C ATOM 487 CD PRO A 27 16.126 4.755 3.826 1.00 0.00 C ATOM 0 HA PRO A 27 18.355 2.370 3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.407 4.712 4.151 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.861 4.621 2.488 1.00 0.00 H new ATOM 0 HG2 PRO A 27 17.604 5.966 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.421 6.299 3.091 1.00 0.00 H new ATOM 0 HD2 PRO A 27 15.593 4.889 4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 27 15.470 5.116 3.034 1.00 0.00 H new ATOM 495 N PRO A 28 18.871 1.480 5.318 1.00 0.00 N ATOM 496 CA PRO A 28 19.248 0.918 6.646 1.00 0.00 C ATOM 497 C PRO A 28 20.526 1.601 7.166 1.00 0.00 C ATOM 498 O PRO A 28 21.632 1.185 6.865 1.00 0.00 O ATOM 499 CB PRO A 28 19.469 -0.566 6.356 1.00 0.00 C ATOM 500 CG PRO A 28 19.819 -0.643 4.905 1.00 0.00 C ATOM 501 CD PRO A 28 19.226 0.563 4.223 1.00 0.00 C ATOM 0 HA PRO A 28 18.496 1.075 7.420 1.00 0.00 H new ATOM 0 HB2 PRO A 28 20.270 -0.971 6.975 1.00 0.00 H new ATOM 0 HB3 PRO A 28 18.572 -1.146 6.575 1.00 0.00 H new ATOM 0 HG2 PRO A 28 20.901 -0.663 4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 28 19.428 -1.561 4.466 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.941 1.022 3.539 1.00 0.00 H new ATOM 0 HD3 PRO A 28 18.350 0.293 3.634 1.00 0.00 H new ATOM 509 N LEU A 29 20.373 2.651 7.940 1.00 0.00 N ATOM 510 CA LEU A 29 21.564 3.381 8.488 1.00 0.00 C ATOM 511 C LEU A 29 21.791 3.042 9.973 1.00 0.00 C ATOM 512 O LEU A 29 22.125 3.902 10.769 1.00 0.00 O ATOM 513 CB LEU A 29 21.238 4.868 8.300 1.00 0.00 C ATOM 514 CG LEU A 29 21.547 5.289 6.859 1.00 0.00 C ATOM 515 CD1 LEU A 29 20.363 6.071 6.286 1.00 0.00 C ATOM 516 CD2 LEU A 29 22.797 6.175 6.842 1.00 0.00 C ATOM 0 H LEU A 29 19.470 3.036 8.217 1.00 0.00 H new ATOM 0 HA LEU A 29 22.485 3.099 7.977 1.00 0.00 H new ATOM 0 HB2 LEU A 29 20.187 5.051 8.525 1.00 0.00 H new ATOM 0 HB3 LEU A 29 21.822 5.469 8.997 1.00 0.00 H new ATOM 0 HG LEU A 29 21.721 4.400 6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 29 20.585 6.369 5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 29 19.473 5.442 6.296 1.00 0.00 H new ATOM 0 HD13 LEU A 29 20.186 6.960 6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 29 23.017 6.474 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 29 22.622 7.063 7.450 1.00 0.00 H new ATOM 0 HD23 LEU A 29 23.643 5.619 7.247 1.00 0.00 H new ATOM 528 N ASN A 30 21.620 1.793 10.348 1.00 0.00 N ATOM 529 CA ASN A 30 21.829 1.382 11.775 1.00 0.00 C ATOM 530 C ASN A 30 23.014 0.402 11.905 1.00 0.00 C ATOM 531 O ASN A 30 23.151 -0.270 12.913 1.00 0.00 O ATOM 532 CB ASN A 30 20.516 0.708 12.192 1.00 0.00 C ATOM 533 CG ASN A 30 20.146 1.128 13.618 1.00 0.00 C ATOM 534 OD1 ASN A 30 19.406 2.072 13.809 1.00 0.00 O ATOM 535 ND2 ASN A 30 20.628 0.467 14.637 1.00 0.00 N ATOM 0 H ASN A 30 21.343 1.037 9.722 1.00 0.00 H new ATOM 0 HA ASN A 30 22.071 2.235 12.409 1.00 0.00 H new ATOM 0 HB2 ASN A 30 19.719 0.987 11.503 1.00 0.00 H new ATOM 0 HB3 ASN A 30 20.620 -0.376 12.138 1.00 0.00 H new ATOM 0 HD21 ASN A 30 20.382 0.745 15.587 1.00 0.00 H new ATOM 0 HD22 ASN A 30 21.250 -0.327 14.482 1.00 0.00 H new ATOM 542 N VAL A 31 23.867 0.313 10.903 1.00 0.00 N ATOM 543 CA VAL A 31 25.040 -0.619 10.966 1.00 0.00 C ATOM 544 C VAL A 31 26.304 0.111 10.489 1.00 0.00 C ATOM 545 O VAL A 31 26.251 0.932 9.589 1.00 0.00 O ATOM 546 CB VAL A 31 24.694 -1.784 10.023 1.00 0.00 C ATOM 547 CG1 VAL A 31 25.887 -2.741 9.902 1.00 0.00 C ATOM 548 CG2 VAL A 31 23.496 -2.564 10.575 1.00 0.00 C ATOM 0 H VAL A 31 23.797 0.852 10.040 1.00 0.00 H new ATOM 0 HA VAL A 31 25.233 -0.975 11.978 1.00 0.00 H new ATOM 0 HB VAL A 31 24.452 -1.373 9.043 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.629 -3.561 9.232 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.746 -2.202 9.502 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.134 -3.140 10.886 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.257 -3.387 9.902 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.742 -2.960 11.560 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.636 -1.900 10.656 1.00 0.00 H new ATOM 558 N ARG A 32 27.435 -0.191 11.083 1.00 0.00 N ATOM 559 CA ARG A 32 28.712 0.472 10.671 1.00 0.00 C ATOM 560 C ARG A 32 29.293 -0.234 9.437 1.00 0.00 C ATOM 561 O ARG A 32 29.222 -1.445 9.319 1.00 0.00 O ATOM 562 CB ARG A 32 29.657 0.336 11.871 1.00 0.00 C ATOM 563 CG ARG A 32 30.931 1.157 11.626 1.00 0.00 C ATOM 564 CD ARG A 32 31.306 1.940 12.891 1.00 0.00 C ATOM 565 NE ARG A 32 31.987 0.964 13.794 1.00 0.00 N ATOM 566 CZ ARG A 32 32.255 1.295 15.030 1.00 0.00 C ATOM 567 NH1 ARG A 32 33.387 1.887 15.314 1.00 0.00 N ATOM 568 NH2 ARG A 32 31.387 1.035 15.976 1.00 0.00 N ATOM 0 H ARG A 32 27.528 -0.871 11.838 1.00 0.00 H new ATOM 0 HA ARG A 32 28.563 1.518 10.403 1.00 0.00 H new ATOM 0 HB2 ARG A 32 29.160 0.681 12.778 1.00 0.00 H new ATOM 0 HB3 ARG A 32 29.913 -0.712 12.027 1.00 0.00 H new ATOM 0 HG2 ARG A 32 31.750 0.496 11.342 1.00 0.00 H new ATOM 0 HG3 ARG A 32 30.775 1.846 10.796 1.00 0.00 H new ATOM 0 HD2 ARG A 32 31.964 2.775 12.652 1.00 0.00 H new ATOM 0 HD3 ARG A 32 30.420 2.359 13.367 1.00 0.00 H new ATOM 0 HE ARG A 32 32.243 0.040 13.446 1.00 0.00 H new ATOM 0 HH11 ARG A 32 34.057 2.089 14.572 1.00 0.00 H new ATOM 0 HH12 ARG A 32 33.599 2.147 16.277 1.00 0.00 H new ATOM 0 HH21 ARG A 32 30.505 0.576 15.747 1.00 0.00 H new ATOM 0 HH22 ARG A 32 31.593 1.292 16.941 1.00 0.00 H new ATOM 582 N GLY A 33 29.864 0.521 8.527 1.00 0.00 N ATOM 583 CA GLY A 33 30.460 -0.078 7.294 1.00 0.00 C ATOM 584 C GLY A 33 31.890 0.435 7.122 1.00 0.00 C ATOM 585 O GLY A 33 32.047 1.545 6.640 1.00 0.00 O ATOM 586 OXT GLY A 33 32.805 -0.289 7.477 1.00 0.00 O ATOM 0 H GLY A 33 29.942 1.536 8.589 1.00 0.00 H new ATOM 0 HA2 GLY A 33 30.458 -1.166 7.367 1.00 0.00 H new ATOM 0 HA3 GLY A 33 29.860 0.184 6.422 1.00 0.00 H new TER 590 GLY A 33