USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 368 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 GLY N :NH3+ -118:sc= 0.118 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -6.38! C(o=-6.4!,f=-8.8!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 150:sc= -0.339 (180deg=-1.55!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.405 K(o=-0.41,f=-3.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : B 1 GLY N :NH3+ 169:sc= -0.015 (180deg=-0.156) USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS : no HE2:sc= -6.89! C(o=-6.9!,f=-8.5!) USER MOD Single : B 8 SER OG : rot 69:sc= 0.00437 USER MOD Single : B 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 LYS NZ :NH3+ 156:sc=-0.00474 (180deg=-0.194) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 MET CE :methyl -103:sc= -0.0102 (180deg=-0.0684) USER MOD Single : B 22 ASN : amide:sc= -0.452 K(o=-0.45,f=-4!) USER MOD Single : B 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.584 10.768 0.646 1.00 0.00 N ATOM 2 CA GLY A 1 -9.080 11.500 1.843 1.00 0.00 C ATOM 3 C GLY A 1 -7.557 11.629 1.760 1.00 0.00 C ATOM 4 O GLY A 1 -6.916 11.012 0.933 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.219 11.387 0.102 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.781 10.485 0.049 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.104 9.921 0.951 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.537 12.488 1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.361 10.969 2.752 1.00 0.00 H new ATOM 10 N ILE A 2 -6.974 12.425 2.614 1.00 0.00 N ATOM 11 CA ILE A 2 -5.494 12.592 2.587 1.00 0.00 C ATOM 12 C ILE A 2 -4.954 12.554 4.019 1.00 0.00 C ATOM 13 O ILE A 2 -5.551 13.090 4.932 1.00 0.00 O ATOM 14 CB ILE A 2 -5.139 13.937 1.946 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.909 14.098 0.633 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.636 13.985 1.662 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.811 15.550 0.158 1.00 0.00 C ATOM 0 H ILE A 2 -7.459 12.967 3.329 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.049 11.785 2.005 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.408 14.745 2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.502 13.428 -0.124 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.953 13.820 0.775 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.382 14.942 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.085 13.871 2.596 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.368 13.176 0.982 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.359 15.665 -0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.239 16.209 0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.765 15.811 -0.001 1.00 0.00 H new ATOM 29 N GLY A 3 -3.831 11.924 4.223 1.00 0.00 N ATOM 30 CA GLY A 3 -3.253 11.849 5.595 1.00 0.00 C ATOM 31 C GLY A 3 -3.168 10.387 6.030 1.00 0.00 C ATOM 32 O GLY A 3 -3.285 10.063 7.196 1.00 0.00 O ATOM 0 H GLY A 3 -3.287 11.457 3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.262 12.302 5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.872 12.412 6.294 1.00 0.00 H new ATOM 36 N LYS A 4 -2.962 9.507 5.095 1.00 0.00 N ATOM 37 CA LYS A 4 -2.861 8.060 5.425 1.00 0.00 C ATOM 38 C LYS A 4 -2.118 7.365 4.288 1.00 0.00 C ATOM 39 O LYS A 4 -1.275 6.517 4.505 1.00 0.00 O ATOM 40 CB LYS A 4 -4.264 7.457 5.566 1.00 0.00 C ATOM 41 CG LYS A 4 -5.256 8.257 4.719 1.00 0.00 C ATOM 42 CD LYS A 4 -6.027 9.230 5.615 1.00 0.00 C ATOM 43 CE LYS A 4 -7.408 8.650 5.924 1.00 0.00 C ATOM 44 NZ LYS A 4 -7.969 9.321 7.130 1.00 0.00 N ATOM 0 H LYS A 4 -2.858 9.730 4.105 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.328 7.927 6.366 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.256 6.415 5.247 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.572 7.468 6.612 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.726 8.806 3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.949 7.582 4.217 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.478 9.403 6.540 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.128 10.196 5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.073 8.793 5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.334 7.576 6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.908 8.927 7.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.337 9.163 7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.054 10.342 6.951 1.00 0.00 H new ATOM 58 N TYR A 5 -2.421 7.731 3.074 1.00 0.00 N ATOM 59 CA TYR A 5 -1.740 7.119 1.914 1.00 0.00 C ATOM 60 C TYR A 5 -0.396 7.821 1.698 1.00 0.00 C ATOM 61 O TYR A 5 0.435 7.371 0.934 1.00 0.00 O ATOM 62 CB TYR A 5 -2.621 7.266 0.675 1.00 0.00 C ATOM 63 CG TYR A 5 -4.074 7.149 1.072 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.678 5.889 1.124 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.815 8.295 1.386 1.00 0.00 C ATOM 66 CE1 TYR A 5 -6.024 5.771 1.491 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.162 8.179 1.753 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.766 6.917 1.805 1.00 0.00 C ATOM 69 OH TYR A 5 -8.092 6.800 2.167 1.00 0.00 O ATOM 0 H TYR A 5 -3.120 8.436 2.840 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.565 6.059 2.097 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.440 8.230 0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.370 6.497 -0.056 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.106 5.006 0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.348 9.268 1.345 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.490 4.797 1.532 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.734 9.062 1.996 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.460 7.689 2.353 1.00 0.00 H new ATOM 79 N LEU A 6 -0.175 8.922 2.371 1.00 0.00 N ATOM 80 CA LEU A 6 1.113 9.650 2.208 1.00 0.00 C ATOM 81 C LEU A 6 1.900 9.602 3.517 1.00 0.00 C ATOM 82 O LEU A 6 2.893 10.284 3.677 1.00 0.00 O ATOM 83 CB LEU A 6 0.821 11.106 1.848 1.00 0.00 C ATOM 84 CG LEU A 6 -0.066 11.158 0.609 1.00 0.00 C ATOM 85 CD1 LEU A 6 0.467 10.189 -0.450 1.00 0.00 C ATOM 86 CD2 LEU A 6 -1.494 10.770 0.993 1.00 0.00 C ATOM 0 H LEU A 6 -0.833 9.346 3.025 1.00 0.00 H new ATOM 0 HA LEU A 6 1.699 9.182 1.417 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.328 11.606 2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.753 11.640 1.663 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.061 12.169 0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.170 10.229 -1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.484 10.471 -0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.467 9.176 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.131 10.806 0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.499 9.760 1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.872 11.467 1.741 1.00 0.00 H new ATOM 98 N HIS A 7 1.468 8.810 4.458 1.00 0.00 N ATOM 99 CA HIS A 7 2.200 8.737 5.751 1.00 0.00 C ATOM 100 C HIS A 7 2.447 7.276 6.133 1.00 0.00 C ATOM 101 O HIS A 7 3.435 6.952 6.762 1.00 0.00 O ATOM 102 CB HIS A 7 1.376 9.426 6.841 1.00 0.00 C ATOM 103 CG HIS A 7 0.943 10.780 6.352 1.00 0.00 C ATOM 104 ND1 HIS A 7 1.787 11.609 5.629 1.00 0.00 N ATOM 105 CD2 HIS A 7 -0.242 11.466 6.472 1.00 0.00 C ATOM 106 CE1 HIS A 7 1.107 12.734 5.345 1.00 0.00 C ATOM 107 NE2 HIS A 7 -0.135 12.700 5.836 1.00 0.00 N ATOM 0 H HIS A 7 0.644 8.213 4.388 1.00 0.00 H new ATOM 0 HA HIS A 7 3.161 9.241 5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.505 8.821 7.092 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.967 9.527 7.751 1.00 0.00 H new ATOM 0 HD1 HIS A 7 2.749 11.403 5.361 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.122 11.103 6.982 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.515 13.564 4.788 1.00 0.00 H new ATOM 115 N SER A 8 1.564 6.390 5.765 1.00 0.00 N ATOM 116 CA SER A 8 1.772 4.958 6.120 1.00 0.00 C ATOM 117 C SER A 8 1.660 4.092 4.868 1.00 0.00 C ATOM 118 O SER A 8 2.286 3.057 4.762 1.00 0.00 O ATOM 119 CB SER A 8 0.718 4.525 7.138 1.00 0.00 C ATOM 120 OG SER A 8 1.327 4.390 8.415 1.00 0.00 O ATOM 0 H SER A 8 0.714 6.592 5.238 1.00 0.00 H new ATOM 0 HA SER A 8 2.765 4.837 6.552 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.086 5.260 7.181 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.269 3.579 6.834 1.00 0.00 H new ATOM 0 HG SER A 8 0.653 4.114 9.071 1.00 0.00 H new ATOM 126 N ALA A 9 0.878 4.503 3.916 1.00 0.00 N ATOM 127 CA ALA A 9 0.749 3.694 2.675 1.00 0.00 C ATOM 128 C ALA A 9 2.140 3.387 2.142 1.00 0.00 C ATOM 129 O ALA A 9 2.630 2.283 2.263 1.00 0.00 O ATOM 130 CB ALA A 9 0.002 4.493 1.623 1.00 0.00 C ATOM 0 H ALA A 9 0.324 5.359 3.941 1.00 0.00 H new ATOM 0 HA ALA A 9 0.209 2.773 2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.092 3.899 0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.991 4.746 1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.551 5.408 1.403 1.00 0.00 H new ATOM 136 N LYS A 10 2.760 4.372 1.540 1.00 0.00 N ATOM 137 CA LYS A 10 4.132 4.187 0.966 1.00 0.00 C ATOM 138 C LYS A 10 4.907 3.123 1.751 1.00 0.00 C ATOM 139 O LYS A 10 5.570 2.283 1.177 1.00 0.00 O ATOM 140 CB LYS A 10 4.893 5.509 1.034 1.00 0.00 C ATOM 141 CG LYS A 10 6.130 5.431 0.137 1.00 0.00 C ATOM 142 CD LYS A 10 6.780 6.813 0.039 1.00 0.00 C ATOM 143 CE LYS A 10 8.301 6.662 0.045 1.00 0.00 C ATOM 144 NZ LYS A 10 8.685 5.497 -0.801 1.00 0.00 N ATOM 0 H LYS A 10 2.371 5.307 1.420 1.00 0.00 H new ATOM 0 HA LYS A 10 4.034 3.862 -0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.249 6.328 0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.188 5.719 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.841 4.711 0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.850 5.078 -0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.457 7.315 -0.873 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.462 7.436 0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.769 7.571 -0.333 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.660 6.519 1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.624 5.664 -1.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.713 4.637 -0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.987 5.375 -1.562 1.00 0.00 H new ATOM 158 N LYS A 11 4.825 3.139 3.056 1.00 0.00 N ATOM 159 CA LYS A 11 5.554 2.109 3.849 1.00 0.00 C ATOM 160 C LYS A 11 5.117 0.730 3.362 1.00 0.00 C ATOM 161 O LYS A 11 5.898 -0.023 2.816 1.00 0.00 O ATOM 162 CB LYS A 11 5.221 2.262 5.333 1.00 0.00 C ATOM 163 CG LYS A 11 6.054 3.397 5.931 1.00 0.00 C ATOM 164 CD LYS A 11 5.877 3.410 7.450 1.00 0.00 C ATOM 165 CE LYS A 11 6.119 4.823 7.980 1.00 0.00 C ATOM 166 NZ LYS A 11 7.299 4.814 8.891 1.00 0.00 N ATOM 0 H LYS A 11 4.290 3.815 3.602 1.00 0.00 H new ATOM 0 HA LYS A 11 6.629 2.231 3.719 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.159 2.472 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.426 1.330 5.860 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.106 3.264 5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.743 4.353 5.509 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.872 3.079 7.712 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.574 2.712 7.914 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.291 5.510 7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.237 5.180 8.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.466 5.775 9.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.118 4.171 9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.138 4.490 8.369 1.00 0.00 H new ATOM 180 N PHE A 12 3.868 0.401 3.535 1.00 0.00 N ATOM 181 CA PHE A 12 3.381 -0.919 3.055 1.00 0.00 C ATOM 182 C PHE A 12 3.331 -0.874 1.529 1.00 0.00 C ATOM 183 O PHE A 12 3.455 -1.879 0.860 1.00 0.00 O ATOM 184 CB PHE A 12 1.976 -1.195 3.607 1.00 0.00 C ATOM 185 CG PHE A 12 1.811 -0.510 4.944 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.676 -0.818 6.000 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.794 0.436 5.126 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.525 -0.181 7.237 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.644 1.073 6.363 1.00 0.00 C ATOM 190 CZ PHE A 12 1.508 0.764 7.419 1.00 0.00 C ATOM 0 H PHE A 12 3.166 0.987 3.987 1.00 0.00 H new ATOM 0 HA PHE A 12 4.048 -1.711 3.395 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.222 -0.834 2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.822 -2.269 3.716 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.460 -1.547 5.860 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.126 0.674 4.312 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.193 -0.418 8.052 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.139 1.803 6.502 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.391 1.254 8.374 1.00 0.00 H new ATOM 200 N GLY A 13 3.157 0.297 0.975 1.00 0.00 N ATOM 201 CA GLY A 13 3.105 0.427 -0.507 1.00 0.00 C ATOM 202 C GLY A 13 4.319 -0.270 -1.118 1.00 0.00 C ATOM 203 O GLY A 13 4.211 -0.991 -2.090 1.00 0.00 O ATOM 0 H GLY A 13 3.048 1.171 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.186 -0.016 -0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.094 1.479 -0.791 1.00 0.00 H new ATOM 207 N LYS A 14 5.478 -0.056 -0.557 1.00 0.00 N ATOM 208 CA LYS A 14 6.702 -0.702 -1.108 1.00 0.00 C ATOM 209 C LYS A 14 6.867 -2.104 -0.518 1.00 0.00 C ATOM 210 O LYS A 14 7.660 -2.894 -0.993 1.00 0.00 O ATOM 211 CB LYS A 14 7.926 0.139 -0.747 1.00 0.00 C ATOM 212 CG LYS A 14 8.172 1.180 -1.839 1.00 0.00 C ATOM 213 CD LYS A 14 8.962 0.540 -2.984 1.00 0.00 C ATOM 214 CE LYS A 14 10.366 0.179 -2.495 1.00 0.00 C ATOM 215 NZ LYS A 14 11.217 -0.200 -3.659 1.00 0.00 N ATOM 0 H LYS A 14 5.630 0.538 0.258 1.00 0.00 H new ATOM 0 HA LYS A 14 6.607 -0.776 -2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.771 0.633 0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.801 -0.502 -0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.222 1.566 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.723 2.027 -1.431 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.448 -0.353 -3.340 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.025 1.229 -3.827 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.808 1.025 -1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.314 -0.646 -1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.171 -0.445 -3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.798 -1.019 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.276 0.600 -4.321 1.00 0.00 H new ATOM 229 N ALA A 15 6.141 -2.424 0.516 1.00 0.00 N ATOM 230 CA ALA A 15 6.286 -3.775 1.124 1.00 0.00 C ATOM 231 C ALA A 15 5.152 -4.694 0.653 1.00 0.00 C ATOM 232 O ALA A 15 5.382 -5.803 0.228 1.00 0.00 O ATOM 233 CB ALA A 15 6.245 -3.654 2.648 1.00 0.00 C ATOM 0 H ALA A 15 5.458 -1.813 0.964 1.00 0.00 H new ATOM 0 HA ALA A 15 7.239 -4.203 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.351 -4.643 3.094 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.061 -3.015 2.984 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.293 -3.218 2.953 1.00 0.00 H new ATOM 239 N TRP A 16 3.932 -4.241 0.737 1.00 0.00 N ATOM 240 CA TRP A 16 2.780 -5.083 0.313 1.00 0.00 C ATOM 241 C TRP A 16 2.904 -5.448 -1.166 1.00 0.00 C ATOM 242 O TRP A 16 2.642 -6.568 -1.558 1.00 0.00 O ATOM 243 CB TRP A 16 1.477 -4.313 0.584 1.00 0.00 C ATOM 244 CG TRP A 16 1.141 -3.427 -0.572 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.193 -2.077 -0.572 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.694 -3.818 -1.887 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.822 -1.619 -1.824 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.502 -2.661 -2.672 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.448 -5.064 -2.462 1.00 0.00 C ATOM 250 CZ2 TRP A 16 0.077 -2.741 -3.998 1.00 0.00 C ATOM 251 CZ3 TRP A 16 0.019 -5.157 -3.797 1.00 0.00 C ATOM 252 CH2 TRP A 16 -0.165 -3.996 -4.564 1.00 0.00 C ATOM 0 H TRP A 16 3.682 -3.315 1.084 1.00 0.00 H new ATOM 0 HA TRP A 16 2.771 -6.013 0.882 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.662 -5.016 0.760 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.583 -3.715 1.489 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.477 -1.458 0.266 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.789 -0.634 -2.088 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.588 -5.962 -1.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.064 -1.843 -4.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.170 -6.126 -4.235 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.493 -4.072 -5.590 1.00 0.00 H new ATOM 263 N VAL A 17 3.297 -4.524 -1.993 1.00 0.00 N ATOM 264 CA VAL A 17 3.427 -4.848 -3.436 1.00 0.00 C ATOM 265 C VAL A 17 4.417 -6.009 -3.596 1.00 0.00 C ATOM 266 O VAL A 17 4.111 -7.020 -4.193 1.00 0.00 O ATOM 267 CB VAL A 17 3.886 -3.590 -4.200 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.379 -3.658 -4.550 1.00 0.00 C ATOM 269 CG2 VAL A 17 3.069 -3.463 -5.487 1.00 0.00 C ATOM 0 H VAL A 17 3.532 -3.566 -1.735 1.00 0.00 H new ATOM 0 HA VAL A 17 2.469 -5.159 -3.853 1.00 0.00 H new ATOM 0 HB VAL A 17 3.729 -2.722 -3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.668 -2.755 -5.088 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.964 -3.738 -3.634 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.566 -4.530 -5.177 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.387 -2.575 -6.034 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.226 -4.346 -6.106 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.011 -3.377 -5.239 1.00 0.00 H new ATOM 279 N GLY A 18 5.592 -5.886 -3.046 1.00 0.00 N ATOM 280 CA GLY A 18 6.578 -6.998 -3.158 1.00 0.00 C ATOM 281 C GLY A 18 5.937 -8.293 -2.649 1.00 0.00 C ATOM 282 O GLY A 18 6.406 -9.380 -2.922 1.00 0.00 O ATOM 0 H GLY A 18 5.912 -5.069 -2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.893 -7.117 -4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.471 -6.768 -2.577 1.00 0.00 H new ATOM 286 N GLU A 19 4.862 -8.181 -1.916 1.00 0.00 N ATOM 287 CA GLU A 19 4.175 -9.388 -1.392 1.00 0.00 C ATOM 288 C GLU A 19 3.157 -9.845 -2.420 1.00 0.00 C ATOM 289 O GLU A 19 3.257 -10.909 -2.999 1.00 0.00 O ATOM 290 CB GLU A 19 3.433 -9.016 -0.107 1.00 0.00 C ATOM 291 CG GLU A 19 4.369 -8.250 0.817 1.00 0.00 C ATOM 292 CD GLU A 19 4.935 -9.194 1.881 1.00 0.00 C ATOM 293 OE1 GLU A 19 4.607 -10.369 1.837 1.00 0.00 O ATOM 294 OE2 GLU A 19 5.686 -8.726 2.721 1.00 0.00 O ATOM 0 H GLU A 19 4.429 -7.294 -1.657 1.00 0.00 H new ATOM 0 HA GLU A 19 4.900 -10.177 -1.193 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.559 -8.408 -0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.071 -9.916 0.390 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.182 -7.808 0.241 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.833 -7.429 1.294 1.00 0.00 H new ATOM 301 N ILE A 20 2.172 -9.034 -2.639 1.00 0.00 N ATOM 302 CA ILE A 20 1.116 -9.371 -3.615 1.00 0.00 C ATOM 303 C ILE A 20 1.676 -9.272 -5.034 1.00 0.00 C ATOM 304 O ILE A 20 1.515 -10.162 -5.844 1.00 0.00 O ATOM 305 CB ILE A 20 -0.014 -8.366 -3.431 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.870 -8.791 -2.244 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.884 -8.296 -4.689 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.973 -7.758 -2.010 1.00 0.00 C ATOM 0 H ILE A 20 2.053 -8.134 -2.173 1.00 0.00 H new ATOM 0 HA ILE A 20 0.754 -10.387 -3.459 1.00 0.00 H new ATOM 0 HB ILE A 20 0.415 -7.380 -3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.309 -9.771 -2.432 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.251 -8.885 -1.352 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.685 -7.573 -4.537 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.273 -7.988 -5.537 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.314 -9.277 -4.889 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.584 -8.064 -1.161 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.524 -6.787 -1.803 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.599 -7.686 -2.900 1.00 0.00 H new ATOM 320 N MET A 21 2.321 -8.186 -5.339 1.00 0.00 N ATOM 321 CA MET A 21 2.883 -8.010 -6.701 1.00 0.00 C ATOM 322 C MET A 21 3.827 -9.171 -7.027 1.00 0.00 C ATOM 323 O MET A 21 4.112 -9.445 -8.175 1.00 0.00 O ATOM 324 CB MET A 21 3.646 -6.689 -6.758 1.00 0.00 C ATOM 325 CG MET A 21 3.235 -5.919 -8.010 1.00 0.00 C ATOM 326 SD MET A 21 4.490 -6.144 -9.296 1.00 0.00 S ATOM 327 CE MET A 21 3.582 -5.349 -10.644 1.00 0.00 C ATOM 0 H MET A 21 2.484 -7.408 -4.700 1.00 0.00 H new ATOM 0 HA MET A 21 2.075 -7.998 -7.433 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.436 -6.096 -5.868 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.720 -6.877 -6.769 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.267 -6.272 -8.366 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.122 -4.860 -7.778 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.183 -5.375 -11.553 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.645 -5.879 -10.813 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.371 -4.313 -10.379 1.00 0.00 H new ATOM 337 N ASN A 22 4.314 -9.858 -6.027 1.00 0.00 N ATOM 338 CA ASN A 22 5.235 -10.999 -6.292 1.00 0.00 C ATOM 339 C ASN A 22 4.474 -12.318 -6.147 1.00 0.00 C ATOM 340 O ASN A 22 4.704 -13.261 -6.877 1.00 0.00 O ATOM 341 CB ASN A 22 6.394 -10.962 -5.293 1.00 0.00 C ATOM 342 CG ASN A 22 7.676 -11.432 -5.982 1.00 0.00 C ATOM 343 OD1 ASN A 22 7.714 -11.574 -7.188 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.736 -11.680 -5.262 1.00 0.00 N ATOM 0 H ASN A 22 4.114 -9.678 -5.043 1.00 0.00 H new ATOM 0 HA ASN A 22 5.628 -10.920 -7.306 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.525 -9.950 -4.909 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.172 -11.601 -4.439 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.596 -11.993 -5.712 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.704 -11.561 -4.249 1.00 0.00 H new ATOM 351 N SER A 23 3.568 -12.393 -5.210 1.00 0.00 N ATOM 352 CA SER A 23 2.794 -13.652 -5.023 1.00 0.00 C ATOM 353 C SER A 23 1.331 -13.414 -5.406 1.00 0.00 C ATOM 354 O SER A 23 0.766 -14.268 -6.068 1.00 0.00 O ATOM 355 CB SER A 23 2.871 -14.089 -3.560 1.00 0.00 C ATOM 356 OG SER A 23 4.170 -14.601 -3.292 1.00 0.00 O ATOM 357 OXT SER A 23 0.802 -12.380 -5.031 1.00 0.00 O ATOM 0 H SER A 23 3.331 -11.638 -4.567 1.00 0.00 H new ATOM 0 HA SER A 23 3.215 -14.432 -5.657 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.658 -13.245 -2.904 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.118 -14.850 -3.355 1.00 0.00 H new ATOM 0 HG SER A 23 4.224 -14.881 -2.354 1.00 0.00 H new TER 363 SER A 23 ATOM 364 N GLY B 1 4.160 -14.504 7.281 1.00 0.00 N ATOM 365 CA GLY B 1 4.045 -13.351 8.219 1.00 0.00 C ATOM 366 C GLY B 1 3.393 -12.170 7.499 1.00 0.00 C ATOM 367 O GLY B 1 3.725 -11.025 7.733 1.00 0.00 O ATOM 0 H1 GLY B 1 4.765 -15.237 7.704 1.00 0.00 H new ATOM 0 H2 GLY B 1 3.215 -14.898 7.098 1.00 0.00 H new ATOM 0 H3 GLY B 1 4.581 -14.183 6.386 1.00 0.00 H new ATOM 0 HA2 GLY B 1 3.451 -13.634 9.088 1.00 0.00 H new ATOM 0 HA3 GLY B 1 5.031 -13.067 8.586 1.00 0.00 H new ATOM 373 N ILE B 2 2.468 -12.441 6.621 1.00 0.00 N ATOM 374 CA ILE B 2 1.793 -11.339 5.881 1.00 0.00 C ATOM 375 C ILE B 2 0.333 -11.243 6.328 1.00 0.00 C ATOM 376 O ILE B 2 -0.532 -11.911 5.799 1.00 0.00 O ATOM 377 CB ILE B 2 1.851 -11.631 4.381 1.00 0.00 C ATOM 378 CG1 ILE B 2 1.573 -13.118 4.145 1.00 0.00 C ATOM 379 CG2 ILE B 2 3.243 -11.286 3.848 1.00 0.00 C ATOM 380 CD1 ILE B 2 1.255 -13.352 2.668 1.00 0.00 C ATOM 0 H ILE B 2 2.150 -13.381 6.384 1.00 0.00 H new ATOM 0 HA ILE B 2 2.297 -10.395 6.090 1.00 0.00 H new ATOM 0 HB ILE B 2 1.103 -11.030 3.863 1.00 0.00 H new ATOM 0 HG12 ILE B 2 2.439 -13.711 4.440 1.00 0.00 H new ATOM 0 HG13 ILE B 2 0.737 -13.445 4.764 1.00 0.00 H new ATOM 0 HG21 ILE B 2 3.285 -11.494 2.779 1.00 0.00 H new ATOM 0 HG22 ILE B 2 3.447 -10.229 4.020 1.00 0.00 H new ATOM 0 HG23 ILE B 2 3.990 -11.889 4.364 1.00 0.00 H new ATOM 0 HD11 ILE B 2 1.057 -14.411 2.502 1.00 0.00 H new ATOM 0 HD12 ILE B 2 0.376 -12.771 2.388 1.00 0.00 H new ATOM 0 HD13 ILE B 2 2.104 -13.041 2.059 1.00 0.00 H new ATOM 392 N GLY B 3 0.049 -10.417 7.300 1.00 0.00 N ATOM 393 CA GLY B 3 -1.357 -10.288 7.773 1.00 0.00 C ATOM 394 C GLY B 3 -1.781 -8.820 7.744 1.00 0.00 C ATOM 395 O GLY B 3 -2.671 -8.403 8.460 1.00 0.00 O ATOM 0 H GLY B 3 0.728 -9.829 7.784 1.00 0.00 H new ATOM 0 HA2 GLY B 3 -2.019 -10.880 7.140 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -1.447 -10.682 8.785 1.00 0.00 H new ATOM 399 N LYS B 4 -1.158 -8.038 6.911 1.00 0.00 N ATOM 400 CA LYS B 4 -1.523 -6.597 6.813 1.00 0.00 C ATOM 401 C LYS B 4 -1.283 -6.139 5.377 1.00 0.00 C ATOM 402 O LYS B 4 -2.114 -5.491 4.770 1.00 0.00 O ATOM 403 CB LYS B 4 -0.667 -5.761 7.774 1.00 0.00 C ATOM 404 CG LYS B 4 0.607 -6.523 8.152 1.00 0.00 C ATOM 405 CD LYS B 4 1.264 -5.843 9.355 1.00 0.00 C ATOM 406 CE LYS B 4 0.357 -5.989 10.578 1.00 0.00 C ATOM 407 NZ LYS B 4 1.191 -6.221 11.792 1.00 0.00 N ATOM 0 H LYS B 4 -0.406 -8.336 6.289 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.570 -6.463 7.084 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.406 -4.812 7.307 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -1.239 -5.528 8.672 1.00 0.00 H new ATOM 0 HG2 LYS B 4 0.367 -7.559 8.391 1.00 0.00 H new ATOM 0 HG3 LYS B 4 1.297 -6.542 7.309 1.00 0.00 H new ATOM 0 HD2 LYS B 4 2.237 -6.292 9.554 1.00 0.00 H new ATOM 0 HD3 LYS B 4 1.438 -4.788 9.141 1.00 0.00 H new ATOM 0 HE2 LYS B 4 -0.247 -5.091 10.705 1.00 0.00 H new ATOM 0 HE3 LYS B 4 -0.334 -6.820 10.434 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 0.574 -6.320 12.623 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 1.749 -7.090 11.669 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 1.833 -5.415 11.932 1.00 0.00 H new ATOM 421 N TYR B 5 -0.156 -6.491 4.824 1.00 0.00 N ATOM 422 CA TYR B 5 0.146 -6.108 3.425 1.00 0.00 C ATOM 423 C TYR B 5 -0.759 -6.896 2.487 1.00 0.00 C ATOM 424 O TYR B 5 -0.904 -6.567 1.327 1.00 0.00 O ATOM 425 CB TYR B 5 1.609 -6.418 3.138 1.00 0.00 C ATOM 426 CG TYR B 5 2.439 -6.105 4.361 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.794 -4.780 4.641 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.853 -7.136 5.212 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.562 -4.486 5.772 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.622 -6.841 6.344 1.00 0.00 C ATOM 431 CZ TYR B 5 3.977 -5.516 6.624 1.00 0.00 C ATOM 432 OH TYR B 5 4.735 -5.225 7.739 1.00 0.00 O ATOM 0 H TYR B 5 0.573 -7.032 5.289 1.00 0.00 H new ATOM 0 HA TYR B 5 -0.031 -5.043 3.273 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.723 -7.468 2.867 1.00 0.00 H new ATOM 0 HB3 TYR B 5 1.957 -5.830 2.289 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.475 -3.985 3.983 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.580 -8.158 4.996 1.00 0.00 H new ATOM 0 HE1 TYR B 5 3.835 -3.464 5.988 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.942 -7.636 7.002 1.00 0.00 H new ATOM 0 HH TYR B 5 4.937 -6.053 8.222 1.00 0.00 H new ATOM 442 N LEU B 6 -1.376 -7.933 2.979 1.00 0.00 N ATOM 443 CA LEU B 6 -2.273 -8.732 2.107 1.00 0.00 C ATOM 444 C LEU B 6 -3.723 -8.602 2.583 1.00 0.00 C ATOM 445 O LEU B 6 -4.609 -9.264 2.080 1.00 0.00 O ATOM 446 CB LEU B 6 -1.840 -10.198 2.160 1.00 0.00 C ATOM 447 CG LEU B 6 -0.693 -10.456 1.172 1.00 0.00 C ATOM 448 CD1 LEU B 6 -1.276 -10.879 -0.174 1.00 0.00 C ATOM 449 CD2 LEU B 6 0.157 -9.188 0.984 1.00 0.00 C ATOM 0 H LEU B 6 -1.297 -8.259 3.942 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.208 -8.364 1.083 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.521 -10.453 3.171 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.686 -10.842 1.920 1.00 0.00 H new ATOM 0 HG LEU B 6 -0.057 -11.246 1.570 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -0.466 -11.064 -0.880 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -1.861 -11.790 -0.047 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.918 -10.086 -0.558 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.964 -9.392 0.280 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.469 -8.385 0.595 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.579 -8.887 1.943 1.00 0.00 H new ATOM 461 N HIS B 7 -3.979 -7.754 3.541 1.00 0.00 N ATOM 462 CA HIS B 7 -5.380 -7.595 4.027 1.00 0.00 C ATOM 463 C HIS B 7 -5.663 -6.123 4.327 1.00 0.00 C ATOM 464 O HIS B 7 -6.652 -5.789 4.949 1.00 0.00 O ATOM 465 CB HIS B 7 -5.584 -8.415 5.302 1.00 0.00 C ATOM 466 CG HIS B 7 -4.884 -9.740 5.173 1.00 0.00 C ATOM 467 ND1 HIS B 7 -5.073 -10.579 4.087 1.00 0.00 N ATOM 468 CD2 HIS B 7 -3.998 -10.385 5.996 1.00 0.00 C ATOM 469 CE1 HIS B 7 -4.317 -11.674 4.285 1.00 0.00 C ATOM 470 NE2 HIS B 7 -3.641 -11.608 5.435 1.00 0.00 N ATOM 0 H HIS B 7 -3.285 -7.168 4.006 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.062 -7.947 3.253 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -5.195 -7.870 6.162 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.648 -8.571 5.479 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -5.675 -10.399 3.284 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.632 -10.002 6.937 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -4.263 -12.505 3.598 1.00 0.00 H new ATOM 478 N SER B 8 -4.809 -5.236 3.895 1.00 0.00 N ATOM 479 CA SER B 8 -5.049 -3.791 4.166 1.00 0.00 C ATOM 480 C SER B 8 -4.153 -2.938 3.268 1.00 0.00 C ATOM 481 O SER B 8 -4.541 -1.879 2.816 1.00 0.00 O ATOM 482 CB SER B 8 -4.739 -3.486 5.633 1.00 0.00 C ATOM 483 OG SER B 8 -4.394 -4.693 6.301 1.00 0.00 O ATOM 0 H SER B 8 -3.961 -5.448 3.369 1.00 0.00 H new ATOM 0 HA SER B 8 -6.093 -3.557 3.958 1.00 0.00 H new ATOM 0 HB2 SER B 8 -3.919 -2.771 5.702 1.00 0.00 H new ATOM 0 HB3 SER B 8 -5.604 -3.026 6.111 1.00 0.00 H new ATOM 0 HG SER B 8 -3.530 -5.015 5.969 1.00 0.00 H new ATOM 489 N ALA B 9 -2.958 -3.385 3.003 1.00 0.00 N ATOM 490 CA ALA B 9 -2.051 -2.587 2.132 1.00 0.00 C ATOM 491 C ALA B 9 -2.673 -2.450 0.749 1.00 0.00 C ATOM 492 O ALA B 9 -2.983 -1.360 0.312 1.00 0.00 O ATOM 493 CB ALA B 9 -0.704 -3.287 2.005 1.00 0.00 C ATOM 0 H ALA B 9 -2.571 -4.263 3.349 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.906 -1.602 2.575 1.00 0.00 H new ATOM 0 HB1 ALA B 9 -0.046 -2.697 1.366 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -0.254 -3.391 2.992 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.847 -4.274 1.565 1.00 0.00 H new ATOM 499 N LYS B 10 -2.848 -3.551 0.058 1.00 0.00 N ATOM 500 CA LYS B 10 -3.452 -3.504 -1.310 1.00 0.00 C ATOM 501 C LYS B 10 -4.483 -2.375 -1.390 1.00 0.00 C ATOM 502 O LYS B 10 -4.512 -1.614 -2.337 1.00 0.00 O ATOM 503 CB LYS B 10 -4.147 -4.834 -1.605 1.00 0.00 C ATOM 504 CG LYS B 10 -3.711 -5.348 -2.978 1.00 0.00 C ATOM 505 CD LYS B 10 -4.630 -6.494 -3.404 1.00 0.00 C ATOM 506 CE LYS B 10 -6.026 -5.943 -3.702 1.00 0.00 C ATOM 507 NZ LYS B 10 -6.839 -6.992 -4.382 1.00 0.00 N ATOM 0 H LYS B 10 -2.597 -4.484 0.385 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.662 -3.326 -2.040 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -3.897 -5.565 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -5.229 -4.704 -1.581 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -3.752 -4.542 -3.711 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -2.677 -5.691 -2.939 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -4.226 -6.989 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -4.684 -7.244 -2.615 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -6.512 -5.634 -2.777 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -5.952 -5.058 -4.334 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -7.788 -6.618 -4.585 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -6.377 -7.266 -5.273 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -6.920 -7.824 -3.763 1.00 0.00 H new ATOM 521 N LYS B 11 -5.321 -2.252 -0.397 1.00 0.00 N ATOM 522 CA LYS B 11 -6.333 -1.162 -0.417 1.00 0.00 C ATOM 523 C LYS B 11 -5.618 0.164 -0.675 1.00 0.00 C ATOM 524 O LYS B 11 -5.783 0.778 -1.710 1.00 0.00 O ATOM 525 CB LYS B 11 -7.052 -1.104 0.935 1.00 0.00 C ATOM 526 CG LYS B 11 -7.822 -2.406 1.165 1.00 0.00 C ATOM 527 CD LYS B 11 -8.609 -2.312 2.473 1.00 0.00 C ATOM 528 CE LYS B 11 -10.109 -2.290 2.169 1.00 0.00 C ATOM 529 NZ LYS B 11 -10.533 -3.624 1.658 1.00 0.00 N ATOM 0 H LYS B 11 -5.348 -2.857 0.424 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.066 -1.348 -1.202 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.329 -0.951 1.736 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.737 -0.256 0.958 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -8.501 -2.591 0.333 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.130 -3.247 1.205 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.370 -3.160 3.115 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -8.325 -1.411 3.016 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -10.670 -2.039 3.069 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -10.330 -1.519 1.431 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -11.550 -3.755 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -10.346 -3.680 0.636 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -9.999 -4.369 2.149 1.00 0.00 H new ATOM 543 N PHE B 12 -4.804 0.602 0.249 1.00 0.00 N ATOM 544 CA PHE B 12 -4.064 1.877 0.036 1.00 0.00 C ATOM 545 C PHE B 12 -3.029 1.648 -1.064 1.00 0.00 C ATOM 546 O PHE B 12 -2.527 2.575 -1.665 1.00 0.00 O ATOM 547 CB PHE B 12 -3.362 2.305 1.334 1.00 0.00 C ATOM 548 CG PHE B 12 -4.155 1.820 2.525 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.365 2.441 2.860 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.683 0.748 3.293 1.00 0.00 C ATOM 551 CE1 PHE B 12 -6.101 1.991 3.962 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.420 0.299 4.396 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.629 0.919 4.729 1.00 0.00 C ATOM 0 H PHE B 12 -4.621 0.134 1.137 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.756 2.667 -0.255 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.353 1.895 1.365 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -3.266 3.390 1.366 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.730 3.267 2.268 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.751 0.268 3.035 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -7.033 2.471 4.221 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -4.055 -0.526 4.990 1.00 0.00 H new ATOM 0 HZ PHE B 12 -6.198 0.571 5.578 1.00 0.00 H new ATOM 563 N GLY B 13 -2.716 0.410 -1.343 1.00 0.00 N ATOM 564 CA GLY B 13 -1.725 0.114 -2.415 1.00 0.00 C ATOM 565 C GLY B 13 -2.206 0.742 -3.719 1.00 0.00 C ATOM 566 O GLY B 13 -1.433 1.282 -4.486 1.00 0.00 O ATOM 0 H GLY B 13 -3.105 -0.408 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.747 0.511 -2.144 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.610 -0.963 -2.535 1.00 0.00 H new ATOM 570 N LYS B 14 -3.483 0.675 -3.976 1.00 0.00 N ATOM 571 CA LYS B 14 -4.025 1.265 -5.231 1.00 0.00 C ATOM 572 C LYS B 14 -4.376 2.739 -5.007 1.00 0.00 C ATOM 573 O LYS B 14 -4.181 3.569 -5.872 1.00 0.00 O ATOM 574 CB LYS B 14 -5.281 0.500 -5.643 1.00 0.00 C ATOM 575 CG LYS B 14 -4.870 -0.796 -6.339 1.00 0.00 C ATOM 576 CD LYS B 14 -4.233 -0.463 -7.686 1.00 0.00 C ATOM 577 CE LYS B 14 -5.044 -1.116 -8.799 1.00 0.00 C ATOM 578 NZ LYS B 14 -6.135 -0.194 -9.228 1.00 0.00 N ATOM 0 H LYS B 14 -4.176 0.236 -3.369 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.274 1.194 -6.017 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -5.891 0.279 -4.767 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -5.890 1.109 -6.311 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.166 -1.349 -5.717 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.740 -1.437 -6.483 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.200 0.617 -7.829 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.203 -0.819 -7.713 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.398 -1.350 -9.645 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -5.466 -2.059 -8.450 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.688 -0.640 -9.987 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.757 0.008 -8.419 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -5.722 0.694 -9.577 1.00 0.00 H new ATOM 592 N ALA B 15 -4.893 3.071 -3.856 1.00 0.00 N ATOM 593 CA ALA B 15 -5.258 4.491 -3.586 1.00 0.00 C ATOM 594 C ALA B 15 -3.994 5.295 -3.281 1.00 0.00 C ATOM 595 O ALA B 15 -3.786 6.369 -3.808 1.00 0.00 O ATOM 596 CB ALA B 15 -6.202 4.552 -2.384 1.00 0.00 C ATOM 0 H ALA B 15 -5.078 2.422 -3.092 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.753 4.912 -4.461 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.470 5.589 -2.184 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.104 3.979 -2.600 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.705 4.131 -1.510 1.00 0.00 H new ATOM 602 N TRP B 16 -3.148 4.784 -2.431 1.00 0.00 N ATOM 603 CA TRP B 16 -1.903 5.516 -2.091 1.00 0.00 C ATOM 604 C TRP B 16 -1.045 5.660 -3.349 1.00 0.00 C ATOM 605 O TRP B 16 -0.593 6.735 -3.682 1.00 0.00 O ATOM 606 CB TRP B 16 -1.154 4.758 -0.979 1.00 0.00 C ATOM 607 CG TRP B 16 -0.037 3.924 -1.533 1.00 0.00 C ATOM 608 CD1 TRP B 16 0.057 2.579 -1.444 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.153 4.371 -2.228 1.00 0.00 C ATOM 610 NE1 TRP B 16 1.223 2.172 -2.073 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.934 3.245 -2.571 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.611 5.638 -2.598 1.00 0.00 C ATOM 613 CZ2 TRP B 16 3.139 3.378 -3.260 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.819 5.778 -3.288 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.585 4.653 -3.622 1.00 0.00 C ATOM 0 H TRP B 16 -3.268 3.889 -1.957 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.136 6.515 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.753 5.471 -0.259 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.853 4.119 -0.440 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.658 1.929 -0.962 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.519 1.200 -2.157 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.029 6.513 -2.350 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.722 2.505 -3.512 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.165 6.762 -3.566 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.516 4.770 -4.157 1.00 0.00 H new ATOM 626 N VAL B 17 -0.806 4.590 -4.053 1.00 0.00 N ATOM 627 CA VAL B 17 0.026 4.709 -5.278 1.00 0.00 C ATOM 628 C VAL B 17 -0.768 5.501 -6.314 1.00 0.00 C ATOM 629 O VAL B 17 -0.260 6.408 -6.942 1.00 0.00 O ATOM 630 CB VAL B 17 0.403 3.307 -5.797 1.00 0.00 C ATOM 631 CG1 VAL B 17 -0.543 2.858 -6.918 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.838 3.344 -6.326 1.00 0.00 C ATOM 0 H VAL B 17 -1.145 3.653 -3.837 1.00 0.00 H new ATOM 0 HA VAL B 17 0.957 5.234 -5.066 1.00 0.00 H new ATOM 0 HB VAL B 17 0.318 2.596 -4.976 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.252 1.866 -7.264 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -1.565 2.826 -6.540 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.485 3.563 -7.747 1.00 0.00 H new ATOM 0 HG21 VAL B 17 2.115 2.357 -6.696 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.908 4.068 -7.138 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.515 3.633 -5.522 1.00 0.00 H new ATOM 642 N GLY B 18 -2.030 5.202 -6.461 1.00 0.00 N ATOM 643 CA GLY B 18 -2.856 5.983 -7.418 1.00 0.00 C ATOM 644 C GLY B 18 -2.812 7.451 -6.989 1.00 0.00 C ATOM 645 O GLY B 18 -3.191 8.341 -7.726 1.00 0.00 O ATOM 0 H GLY B 18 -2.519 4.458 -5.964 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.473 5.870 -8.432 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.883 5.617 -7.422 1.00 0.00 H new ATOM 649 N GLU B 19 -2.340 7.705 -5.795 1.00 0.00 N ATOM 650 CA GLU B 19 -2.246 9.093 -5.294 1.00 0.00 C ATOM 651 C GLU B 19 -0.865 9.636 -5.640 1.00 0.00 C ATOM 652 O GLU B 19 -0.719 10.523 -6.458 1.00 0.00 O ATOM 653 CB GLU B 19 -2.434 9.075 -3.769 1.00 0.00 C ATOM 654 CG GLU B 19 -1.741 10.281 -3.130 1.00 0.00 C ATOM 655 CD GLU B 19 -2.310 11.577 -3.713 1.00 0.00 C ATOM 656 OE1 GLU B 19 -2.602 11.596 -4.897 1.00 0.00 O ATOM 657 OE2 GLU B 19 -2.444 12.531 -2.964 1.00 0.00 O ATOM 0 H GLU B 19 -2.013 6.992 -5.142 1.00 0.00 H new ATOM 0 HA GLU B 19 -3.011 9.724 -5.747 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -3.497 9.088 -3.527 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.025 8.152 -3.357 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -1.885 10.264 -2.050 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -0.667 10.232 -3.310 1.00 0.00 H new ATOM 664 N ILE B 20 0.151 9.116 -5.012 1.00 0.00 N ATOM 665 CA ILE B 20 1.514 9.616 -5.302 1.00 0.00 C ATOM 666 C ILE B 20 1.968 9.121 -6.673 1.00 0.00 C ATOM 667 O ILE B 20 2.477 9.873 -7.480 1.00 0.00 O ATOM 668 CB ILE B 20 2.477 9.103 -4.245 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.108 9.694 -2.887 1.00 0.00 C ATOM 670 CG2 ILE B 20 3.906 9.509 -4.610 1.00 0.00 C ATOM 671 CD1 ILE B 20 2.699 8.826 -1.775 1.00 0.00 C ATOM 0 H ILE B 20 0.094 8.372 -4.316 1.00 0.00 H new ATOM 0 HA ILE B 20 1.502 10.706 -5.295 1.00 0.00 H new ATOM 0 HB ILE B 20 2.413 8.016 -4.196 1.00 0.00 H new ATOM 0 HG12 ILE B 20 2.486 10.713 -2.807 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.024 9.747 -2.784 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.595 9.140 -3.850 1.00 0.00 H new ATOM 0 HG22 ILE B 20 4.170 9.081 -5.577 1.00 0.00 H new ATOM 0 HG23 ILE B 20 3.973 10.596 -4.663 1.00 0.00 H new ATOM 0 HD11 ILE B 20 2.436 9.248 -0.805 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.299 7.815 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE B 20 3.784 8.796 -1.875 1.00 0.00 H new ATOM 683 N MET B 21 1.792 7.858 -6.942 1.00 0.00 N ATOM 684 CA MET B 21 2.221 7.316 -8.258 1.00 0.00 C ATOM 685 C MET B 21 1.587 8.143 -9.379 1.00 0.00 C ATOM 686 O MET B 21 2.097 8.207 -10.480 1.00 0.00 O ATOM 687 CB MET B 21 1.781 5.856 -8.382 1.00 0.00 C ATOM 688 CG MET B 21 2.916 5.031 -8.993 1.00 0.00 C ATOM 689 SD MET B 21 3.186 5.549 -10.706 1.00 0.00 S ATOM 690 CE MET B 21 1.886 4.538 -11.456 1.00 0.00 C ATOM 0 H MET B 21 1.370 7.179 -6.308 1.00 0.00 H new ATOM 0 HA MET B 21 3.307 7.370 -8.337 1.00 0.00 H new ATOM 0 HB2 MET B 21 1.517 5.460 -7.401 1.00 0.00 H new ATOM 0 HB3 MET B 21 0.890 5.785 -9.005 1.00 0.00 H new ATOM 0 HG2 MET B 21 3.829 5.165 -8.413 1.00 0.00 H new ATOM 0 HG3 MET B 21 2.668 3.970 -8.958 1.00 0.00 H new ATOM 0 HE1 MET B 21 2.334 3.669 -11.939 1.00 0.00 H new ATOM 0 HE2 MET B 21 1.192 4.207 -10.684 1.00 0.00 H new ATOM 0 HE3 MET B 21 1.349 5.128 -12.198 1.00 0.00 H new ATOM 700 N ASN B 22 0.478 8.782 -9.110 1.00 0.00 N ATOM 701 CA ASN B 22 -0.179 9.603 -10.167 1.00 0.00 C ATOM 702 C ASN B 22 0.643 10.869 -10.413 1.00 0.00 C ATOM 703 O ASN B 22 1.120 11.110 -11.505 1.00 0.00 O ATOM 704 CB ASN B 22 -1.587 9.996 -9.711 1.00 0.00 C ATOM 705 CG ASN B 22 -2.606 9.557 -10.766 1.00 0.00 C ATOM 706 OD1 ASN B 22 -2.244 8.988 -11.777 1.00 0.00 O ATOM 707 ND2 ASN B 22 -3.874 9.800 -10.571 1.00 0.00 N ATOM 0 H ASN B 22 0.002 8.770 -8.208 1.00 0.00 H new ATOM 0 HA ASN B 22 -0.243 9.022 -11.087 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -1.815 9.528 -8.753 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -1.645 11.074 -9.561 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -4.561 9.512 -11.267 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -4.177 10.278 -9.722 1.00 0.00 H new ATOM 714 N SER B 23 0.810 11.680 -9.407 1.00 0.00 N ATOM 715 CA SER B 23 1.597 12.933 -9.579 1.00 0.00 C ATOM 716 C SER B 23 3.079 12.646 -9.328 1.00 0.00 C ATOM 717 O SER B 23 3.614 13.188 -8.376 1.00 0.00 O ATOM 718 CB SER B 23 1.104 13.982 -8.583 1.00 0.00 C ATOM 719 OG SER B 23 -0.310 14.093 -8.679 1.00 0.00 O ATOM 720 OXT SER B 23 3.653 11.888 -10.093 1.00 0.00 O ATOM 0 H SER B 23 0.435 11.529 -8.471 1.00 0.00 H new ATOM 0 HA SER B 23 1.469 13.306 -10.595 1.00 0.00 H new ATOM 0 HB2 SER B 23 1.390 13.701 -7.570 1.00 0.00 H new ATOM 0 HB3 SER B 23 1.571 14.945 -8.790 1.00 0.00 H new ATOM 0 HG SER B 23 -0.630 14.764 -8.040 1.00 0.00 H new TER 726 SER B 23