USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=16 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0669 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 24:sc= 0.0492 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.174 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -67:sc= 0.579 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.531 2.612 -7.949 1.00 0.00 N ATOM 2 CA GLY A 1 -28.824 2.457 -9.207 1.00 0.00 C ATOM 3 C GLY A 1 -28.254 1.063 -9.384 1.00 0.00 C ATOM 4 O GLY A 1 -28.708 0.114 -8.744 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.480 2.998 -8.129 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.617 1.686 -7.483 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.004 3.263 -7.332 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.503 2.676 -10.031 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.015 3.186 -9.258 1.00 0.00 H new ATOM 8 N SER A 2 -27.258 0.939 -10.255 1.00 0.00 N ATOM 9 CA SER A 2 -26.629 -0.350 -10.518 1.00 0.00 C ATOM 10 C SER A 2 -25.121 -0.193 -10.689 1.00 0.00 C ATOM 11 O SER A 2 -24.654 0.715 -11.376 1.00 0.00 O ATOM 12 CB SER A 2 -27.232 -0.990 -11.770 1.00 0.00 C ATOM 13 OG SER A 2 -26.893 -2.363 -11.855 1.00 0.00 O ATOM 0 H SER A 2 -26.869 1.715 -10.791 1.00 0.00 H new ATOM 0 HA SER A 2 -26.815 -0.999 -9.662 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.316 -0.880 -11.752 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.874 -0.468 -12.657 1.00 0.00 H new ATOM 0 HG SER A 2 -27.292 -2.749 -12.663 1.00 0.00 H new ATOM 19 N SER A 3 -24.364 -1.086 -10.058 1.00 0.00 N ATOM 20 CA SER A 3 -22.909 -1.046 -10.137 1.00 0.00 C ATOM 21 C SER A 3 -22.325 -2.456 -10.126 1.00 0.00 C ATOM 22 O SER A 3 -22.812 -3.336 -9.417 1.00 0.00 O ATOM 23 CB SER A 3 -22.336 -0.236 -8.972 1.00 0.00 C ATOM 24 OG SER A 3 -22.312 1.148 -9.276 1.00 0.00 O ATOM 0 H SER A 3 -24.735 -1.845 -9.487 1.00 0.00 H new ATOM 0 HA SER A 3 -22.634 -0.565 -11.075 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.936 -0.405 -8.078 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.326 -0.580 -8.748 1.00 0.00 H new ATOM 0 HG SER A 3 -22.987 1.345 -9.959 1.00 0.00 H new ATOM 30 N GLY A 4 -21.278 -2.662 -10.918 1.00 0.00 N ATOM 31 CA GLY A 4 -20.644 -3.966 -10.986 1.00 0.00 C ATOM 32 C GLY A 4 -20.301 -4.516 -9.616 1.00 0.00 C ATOM 33 O GLY A 4 -19.302 -4.122 -9.014 1.00 0.00 O ATOM 0 H GLY A 4 -20.857 -1.949 -11.514 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.307 -4.663 -11.498 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.735 -3.894 -11.583 1.00 0.00 H new ATOM 37 N SER A 5 -21.131 -5.427 -9.120 1.00 0.00 N ATOM 38 CA SER A 5 -20.913 -6.028 -7.810 1.00 0.00 C ATOM 39 C SER A 5 -19.467 -6.487 -7.656 1.00 0.00 C ATOM 40 O SER A 5 -19.081 -7.539 -8.166 1.00 0.00 O ATOM 41 CB SER A 5 -21.861 -7.211 -7.603 1.00 0.00 C ATOM 42 OG SER A 5 -23.215 -6.802 -7.692 1.00 0.00 O ATOM 0 H SER A 5 -21.961 -5.765 -9.606 1.00 0.00 H new ATOM 0 HA SER A 5 -21.118 -5.271 -7.053 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.660 -7.978 -8.351 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.677 -7.662 -6.628 1.00 0.00 H new ATOM 0 HG SER A 5 -23.800 -7.577 -7.558 1.00 0.00 H new ATOM 48 N SER A 6 -18.671 -5.690 -6.951 1.00 0.00 N ATOM 49 CA SER A 6 -17.265 -6.012 -6.732 1.00 0.00 C ATOM 50 C SER A 6 -17.109 -7.029 -5.606 1.00 0.00 C ATOM 51 O SER A 6 -16.372 -8.006 -5.734 1.00 0.00 O ATOM 52 CB SER A 6 -16.475 -4.744 -6.403 1.00 0.00 C ATOM 53 OG SER A 6 -15.081 -4.995 -6.411 1.00 0.00 O ATOM 0 H SER A 6 -18.975 -4.816 -6.521 1.00 0.00 H new ATOM 0 HA SER A 6 -16.871 -6.449 -7.649 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.712 -3.966 -7.129 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.774 -4.369 -5.424 1.00 0.00 H new ATOM 0 HG SER A 6 -14.599 -4.169 -6.199 1.00 0.00 H new ATOM 59 N GLY A 7 -17.810 -6.792 -4.502 1.00 0.00 N ATOM 60 CA GLY A 7 -17.736 -7.696 -3.368 1.00 0.00 C ATOM 61 C GLY A 7 -18.418 -7.136 -2.135 1.00 0.00 C ATOM 62 O GLY A 7 -18.654 -5.932 -2.042 1.00 0.00 O ATOM 0 H GLY A 7 -18.428 -5.991 -4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.197 -8.647 -3.634 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.690 -7.902 -3.139 1.00 0.00 H new ATOM 66 N ALA A 8 -18.736 -8.012 -1.188 1.00 0.00 N ATOM 67 CA ALA A 8 -19.394 -7.598 0.045 1.00 0.00 C ATOM 68 C ALA A 8 -18.373 -7.247 1.122 1.00 0.00 C ATOM 69 O ALA A 8 -17.981 -8.097 1.920 1.00 0.00 O ATOM 70 CB ALA A 8 -20.329 -8.693 0.538 1.00 0.00 C ATOM 0 H ALA A 8 -18.549 -9.013 -1.251 1.00 0.00 H new ATOM 0 HA ALA A 8 -19.980 -6.704 -0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -20.814 -8.370 1.459 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -21.087 -8.893 -0.220 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -19.757 -9.601 0.728 1.00 0.00 H new ATOM 76 N GLY A 9 -17.945 -5.988 1.138 1.00 0.00 N ATOM 77 CA GLY A 9 -16.972 -5.548 2.120 1.00 0.00 C ATOM 78 C GLY A 9 -15.883 -4.686 1.513 1.00 0.00 C ATOM 79 O GLY A 9 -15.912 -4.391 0.318 1.00 0.00 O ATOM 0 H GLY A 9 -18.255 -5.265 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.480 -4.987 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.519 -6.419 2.594 1.00 0.00 H new ATOM 83 N GLU A 10 -14.922 -4.280 2.337 1.00 0.00 N ATOM 84 CA GLU A 10 -13.821 -3.444 1.873 1.00 0.00 C ATOM 85 C GLU A 10 -12.524 -4.244 1.800 1.00 0.00 C ATOM 86 O GLU A 10 -12.400 -5.305 2.413 1.00 0.00 O ATOM 87 CB GLU A 10 -13.640 -2.240 2.799 1.00 0.00 C ATOM 88 CG GLU A 10 -13.180 -2.613 4.199 1.00 0.00 C ATOM 89 CD GLU A 10 -12.654 -1.422 4.976 1.00 0.00 C ATOM 90 OE1 GLU A 10 -13.199 -0.312 4.800 1.00 0.00 O ATOM 91 OE2 GLU A 10 -11.699 -1.600 5.760 1.00 0.00 O ATOM 0 H GLU A 10 -14.884 -4.516 3.329 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.065 -3.089 0.872 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.914 -1.558 2.357 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.584 -1.700 2.868 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.012 -3.059 4.744 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.400 -3.371 4.131 1.00 0.00 H new ATOM 98 N LYS A 11 -11.559 -3.729 1.046 1.00 0.00 N ATOM 99 CA LYS A 11 -10.270 -4.392 0.893 1.00 0.00 C ATOM 100 C LYS A 11 -9.362 -4.099 2.083 1.00 0.00 C ATOM 101 O LYS A 11 -9.375 -3.006 2.650 1.00 0.00 O ATOM 102 CB LYS A 11 -9.592 -3.942 -0.403 1.00 0.00 C ATOM 103 CG LYS A 11 -10.426 -4.198 -1.647 1.00 0.00 C ATOM 104 CD LYS A 11 -10.201 -5.600 -2.189 1.00 0.00 C ATOM 105 CE LYS A 11 -8.938 -5.675 -3.034 1.00 0.00 C ATOM 106 NZ LYS A 11 -8.759 -7.020 -3.645 1.00 0.00 N ATOM 0 H LYS A 11 -11.646 -2.853 0.531 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.446 -5.467 0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.371 -2.877 -0.337 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.638 -4.460 -0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.482 -4.062 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.173 -3.465 -2.413 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.128 -6.304 -1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.060 -5.902 -2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.982 -4.922 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.072 -5.439 -2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.888 -7.030 -4.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.691 -7.736 -2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.573 -7.235 -4.256 1.00 0.00 H new ATOM 120 N PRO A 12 -8.552 -5.095 2.470 1.00 0.00 N ATOM 121 CA PRO A 12 -7.620 -4.966 3.595 1.00 0.00 C ATOM 122 C PRO A 12 -6.467 -4.017 3.286 1.00 0.00 C ATOM 123 O PRO A 12 -5.943 -3.351 4.179 1.00 0.00 O ATOM 124 CB PRO A 12 -7.101 -6.393 3.791 1.00 0.00 C ATOM 125 CG PRO A 12 -7.257 -7.039 2.457 1.00 0.00 C ATOM 126 CD PRO A 12 -8.482 -6.424 1.840 1.00 0.00 C ATOM 0 HA PRO A 12 -8.103 -4.548 4.479 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.059 -6.395 4.112 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.672 -6.920 4.556 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.379 -6.867 1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.370 -8.118 2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.392 -6.350 0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.375 -7.014 2.046 1.00 0.00 H new ATOM 134 N TYR A 13 -6.076 -3.961 2.018 1.00 0.00 N ATOM 135 CA TYR A 13 -4.983 -3.095 1.593 1.00 0.00 C ATOM 136 C TYR A 13 -5.515 -1.869 0.857 1.00 0.00 C ATOM 137 O TYR A 13 -6.687 -1.811 0.489 1.00 0.00 O ATOM 138 CB TYR A 13 -4.015 -3.864 0.692 1.00 0.00 C ATOM 139 CG TYR A 13 -3.744 -5.276 1.162 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.792 -5.532 2.141 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.440 -6.353 0.627 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.539 -6.820 2.572 1.00 0.00 C ATOM 143 CE2 TYR A 13 -4.196 -7.644 1.054 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.244 -7.872 2.026 1.00 0.00 C ATOM 145 OH TYR A 13 -2.997 -9.157 2.454 1.00 0.00 O ATOM 0 H TYR A 13 -6.500 -4.505 1.266 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.451 -2.760 2.484 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.421 -3.898 -0.319 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.072 -3.320 0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.240 -4.710 2.573 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.184 -6.178 -0.136 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.794 -7.002 3.332 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.747 -8.470 0.629 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.578 -9.780 1.970 1.00 0.00 H new ATOM 155 N GLY A 14 -4.641 -0.889 0.644 1.00 0.00 N ATOM 156 CA GLY A 14 -5.039 0.323 -0.047 1.00 0.00 C ATOM 157 C GLY A 14 -4.202 1.521 0.354 1.00 0.00 C ATOM 158 O GLY A 14 -3.604 1.538 1.431 1.00 0.00 O ATOM 0 H GLY A 14 -3.665 -0.914 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.955 0.169 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.088 0.530 0.164 1.00 0.00 H new ATOM 162 N CYS A 15 -4.157 2.527 -0.513 1.00 0.00 N ATOM 163 CA CYS A 15 -3.386 3.734 -0.245 1.00 0.00 C ATOM 164 C CYS A 15 -4.306 4.906 0.085 1.00 0.00 C ATOM 165 O CYS A 15 -4.902 5.510 -0.807 1.00 0.00 O ATOM 166 CB CYS A 15 -2.510 4.083 -1.450 1.00 0.00 C ATOM 167 SG CYS A 15 -1.712 5.717 -1.342 1.00 0.00 S ATOM 0 H CYS A 15 -4.646 2.530 -1.408 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.747 3.543 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.739 3.320 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.121 4.048 -2.352 1.00 0.00 H new ATOM 172 N SER A 16 -4.416 5.221 1.371 1.00 0.00 N ATOM 173 CA SER A 16 -5.266 6.318 1.820 1.00 0.00 C ATOM 174 C SER A 16 -4.523 7.648 1.740 1.00 0.00 C ATOM 175 O SER A 16 -4.795 8.569 2.510 1.00 0.00 O ATOM 176 CB SER A 16 -5.739 6.070 3.253 1.00 0.00 C ATOM 177 OG SER A 16 -6.469 4.859 3.348 1.00 0.00 O ATOM 0 H SER A 16 -3.927 4.732 2.121 1.00 0.00 H new ATOM 0 HA SER A 16 -6.134 6.366 1.162 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.879 6.033 3.922 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.363 6.901 3.582 1.00 0.00 H new ATOM 0 HG SER A 16 -6.758 4.723 4.274 1.00 0.00 H new ATOM 183 N GLU A 17 -3.585 7.740 0.803 1.00 0.00 N ATOM 184 CA GLU A 17 -2.802 8.957 0.623 1.00 0.00 C ATOM 185 C GLU A 17 -3.277 9.732 -0.603 1.00 0.00 C ATOM 186 O GLU A 17 -3.512 10.939 -0.535 1.00 0.00 O ATOM 187 CB GLU A 17 -1.317 8.618 0.482 1.00 0.00 C ATOM 188 CG GLU A 17 -0.392 9.733 0.943 1.00 0.00 C ATOM 189 CD GLU A 17 -0.669 11.048 0.239 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.870 11.032 -0.993 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.684 12.093 0.923 1.00 0.00 O ATOM 0 H GLU A 17 -3.349 6.987 0.157 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.942 9.583 1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.102 7.718 1.058 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.103 8.388 -0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.502 9.870 2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.642 9.440 0.764 1.00 0.00 H new ATOM 198 N CYS A 18 -3.415 9.031 -1.722 1.00 0.00 N ATOM 199 CA CYS A 18 -3.860 9.651 -2.964 1.00 0.00 C ATOM 200 C CYS A 18 -5.186 9.054 -3.426 1.00 0.00 C ATOM 201 O CYS A 18 -6.110 9.777 -3.796 1.00 0.00 O ATOM 202 CB CYS A 18 -2.802 9.476 -4.055 1.00 0.00 C ATOM 203 SG CYS A 18 -2.496 7.741 -4.522 1.00 0.00 S ATOM 0 H CYS A 18 -3.225 8.032 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.006 10.715 -2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.113 10.030 -4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.867 9.920 -3.714 1.00 0.00 H new ATOM 208 N GLY A 19 -5.272 7.727 -3.401 1.00 0.00 N ATOM 209 CA GLY A 19 -6.488 7.055 -3.819 1.00 0.00 C ATOM 210 C GLY A 19 -6.212 5.854 -4.702 1.00 0.00 C ATOM 211 O GLY A 19 -6.784 5.725 -5.785 1.00 0.00 O ATOM 0 H GLY A 19 -4.521 7.106 -3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.044 6.734 -2.938 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.122 7.760 -4.357 1.00 0.00 H new ATOM 215 N LYS A 20 -5.332 4.972 -4.241 1.00 0.00 N ATOM 216 CA LYS A 20 -4.980 3.775 -4.996 1.00 0.00 C ATOM 217 C LYS A 20 -5.409 2.516 -4.250 1.00 0.00 C ATOM 218 O LYS A 20 -5.901 2.587 -3.124 1.00 0.00 O ATOM 219 CB LYS A 20 -3.472 3.737 -5.257 1.00 0.00 C ATOM 220 CG LYS A 20 -2.964 4.923 -6.060 1.00 0.00 C ATOM 221 CD LYS A 20 -3.005 4.644 -7.553 1.00 0.00 C ATOM 222 CE LYS A 20 -3.020 5.933 -8.360 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.629 5.704 -9.779 1.00 0.00 N ATOM 0 H LYS A 20 -4.849 5.064 -3.347 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.507 3.809 -5.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.947 3.704 -4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.227 2.817 -5.788 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.570 5.801 -5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.942 5.156 -5.760 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.139 4.046 -7.836 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.891 4.055 -7.790 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.017 6.372 -8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.338 6.653 -7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.652 6.607 -10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.668 5.309 -9.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.294 5.037 -10.219 1.00 0.00 H new ATOM 237 N ALA A 21 -5.219 1.364 -4.885 1.00 0.00 N ATOM 238 CA ALA A 21 -5.583 0.089 -4.280 1.00 0.00 C ATOM 239 C ALA A 21 -4.695 -1.038 -4.798 1.00 0.00 C ATOM 240 O ALA A 21 -3.996 -0.881 -5.799 1.00 0.00 O ATOM 241 CB ALA A 21 -7.047 -0.224 -4.550 1.00 0.00 C ATOM 0 H ALA A 21 -4.815 1.288 -5.818 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.432 0.170 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.305 -1.179 -4.092 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.671 0.562 -4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.215 -0.280 -5.626 1.00 0.00 H new ATOM 247 N PHE A 22 -4.728 -2.174 -4.110 1.00 0.00 N ATOM 248 CA PHE A 22 -3.925 -3.328 -4.500 1.00 0.00 C ATOM 249 C PHE A 22 -4.527 -4.619 -3.953 1.00 0.00 C ATOM 250 O PHE A 22 -5.380 -4.592 -3.067 1.00 0.00 O ATOM 251 CB PHE A 22 -2.489 -3.168 -3.999 1.00 0.00 C ATOM 252 CG PHE A 22 -1.908 -1.809 -4.265 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.325 -0.708 -3.534 1.00 0.00 C ATOM 254 CD2 PHE A 22 -0.946 -1.631 -5.247 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.793 0.545 -3.776 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.411 -0.381 -5.493 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.835 0.708 -4.758 1.00 0.00 C ATOM 0 H PHE A 22 -5.302 -2.321 -3.280 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.918 -3.385 -5.589 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.463 -3.361 -2.927 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.861 -3.922 -4.474 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.075 -0.830 -2.766 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.611 -2.479 -5.826 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.126 1.395 -3.198 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.339 -0.256 -6.260 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.418 1.686 -4.950 1.00 0.00 H new ATOM 267 N SER A 23 -4.074 -5.748 -4.488 1.00 0.00 N ATOM 268 CA SER A 23 -4.570 -7.051 -4.057 1.00 0.00 C ATOM 269 C SER A 23 -3.675 -7.640 -2.971 1.00 0.00 C ATOM 270 O SER A 23 -4.158 -8.252 -2.019 1.00 0.00 O ATOM 271 CB SER A 23 -4.647 -8.010 -5.247 1.00 0.00 C ATOM 272 OG SER A 23 -5.582 -9.047 -5.006 1.00 0.00 O ATOM 0 H SER A 23 -3.365 -5.788 -5.220 1.00 0.00 H new ATOM 0 HA SER A 23 -5.570 -6.914 -3.645 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.932 -7.460 -6.144 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.663 -8.440 -5.436 1.00 0.00 H new ATOM 0 HG SER A 23 -5.614 -9.645 -5.781 1.00 0.00 H new ATOM 278 N SER A 24 -2.368 -7.450 -3.122 1.00 0.00 N ATOM 279 CA SER A 24 -1.405 -7.966 -2.157 1.00 0.00 C ATOM 280 C SER A 24 -0.760 -6.828 -1.372 1.00 0.00 C ATOM 281 O SER A 24 -0.985 -5.653 -1.661 1.00 0.00 O ATOM 282 CB SER A 24 -0.326 -8.785 -2.869 1.00 0.00 C ATOM 283 OG SER A 24 0.765 -7.966 -3.254 1.00 0.00 O ATOM 0 H SER A 24 -1.952 -6.943 -3.903 1.00 0.00 H new ATOM 0 HA SER A 24 -1.938 -8.610 -1.458 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.026 -9.579 -2.211 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.752 -9.266 -3.749 1.00 0.00 H new ATOM 0 HG SER A 24 1.441 -8.513 -3.705 1.00 0.00 H new ATOM 289 N LYS A 25 0.044 -7.185 -0.376 1.00 0.00 N ATOM 290 CA LYS A 25 0.724 -6.196 0.452 1.00 0.00 C ATOM 291 C LYS A 25 1.899 -5.576 -0.296 1.00 0.00 C ATOM 292 O LYS A 25 1.910 -4.376 -0.570 1.00 0.00 O ATOM 293 CB LYS A 25 1.214 -6.839 1.751 1.00 0.00 C ATOM 294 CG LYS A 25 1.633 -5.832 2.808 1.00 0.00 C ATOM 295 CD LYS A 25 2.360 -6.503 3.961 1.00 0.00 C ATOM 296 CE LYS A 25 3.826 -6.741 3.632 1.00 0.00 C ATOM 297 NZ LYS A 25 4.385 -7.893 4.393 1.00 0.00 N ATOM 0 H LYS A 25 0.241 -8.153 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 25 0.011 -5.407 0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.422 -7.470 2.156 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.058 -7.491 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.280 -5.079 2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.753 -5.312 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.282 -5.881 4.853 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.879 -7.453 4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.933 -6.926 2.563 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.400 -5.843 3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.386 -8.023 4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.306 -7.706 5.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.854 -8.755 4.157 1.00 0.00 H new ATOM 311 N SER A 26 2.888 -6.403 -0.625 1.00 0.00 N ATOM 312 CA SER A 26 4.069 -5.934 -1.340 1.00 0.00 C ATOM 313 C SER A 26 3.677 -5.025 -2.501 1.00 0.00 C ATOM 314 O SER A 26 4.261 -3.958 -2.692 1.00 0.00 O ATOM 315 CB SER A 26 4.881 -7.122 -1.859 1.00 0.00 C ATOM 316 OG SER A 26 5.407 -7.887 -0.789 1.00 0.00 O ATOM 0 H SER A 26 2.894 -7.400 -0.408 1.00 0.00 H new ATOM 0 HA SER A 26 4.681 -5.360 -0.644 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.249 -7.753 -2.485 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.695 -6.763 -2.488 1.00 0.00 H new ATOM 0 HG SER A 26 5.920 -8.641 -1.147 1.00 0.00 H new ATOM 322 N TYR A 27 2.686 -5.456 -3.272 1.00 0.00 N ATOM 323 CA TYR A 27 2.217 -4.684 -4.416 1.00 0.00 C ATOM 324 C TYR A 27 1.802 -3.278 -3.991 1.00 0.00 C ATOM 325 O TYR A 27 1.940 -2.320 -4.753 1.00 0.00 O ATOM 326 CB TYR A 27 1.041 -5.393 -5.090 1.00 0.00 C ATOM 327 CG TYR A 27 0.521 -4.675 -6.315 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.385 -3.991 -7.161 1.00 0.00 C ATOM 329 CD2 TYR A 27 -0.833 -4.680 -6.626 1.00 0.00 C ATOM 330 CE1 TYR A 27 0.916 -3.333 -8.282 1.00 0.00 C ATOM 331 CE2 TYR A 27 -1.311 -4.026 -7.745 1.00 0.00 C ATOM 332 CZ TYR A 27 -0.433 -3.354 -8.569 1.00 0.00 C ATOM 333 OH TYR A 27 -0.906 -2.700 -9.684 1.00 0.00 O ATOM 0 H TYR A 27 2.192 -6.336 -3.126 1.00 0.00 H new ATOM 0 HA TYR A 27 3.039 -4.602 -5.128 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.349 -6.400 -5.373 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.230 -5.498 -4.369 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.442 -3.973 -6.939 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.524 -5.204 -5.982 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.601 -2.806 -8.929 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.367 -4.041 -7.973 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.878 -2.813 -9.742 1.00 0.00 H new ATOM 343 N LEU A 28 1.293 -3.163 -2.770 1.00 0.00 N ATOM 344 CA LEU A 28 0.858 -1.875 -2.240 1.00 0.00 C ATOM 345 C LEU A 28 2.052 -1.038 -1.795 1.00 0.00 C ATOM 346 O LEU A 28 2.137 0.153 -2.099 1.00 0.00 O ATOM 347 CB LEU A 28 -0.101 -2.081 -1.067 1.00 0.00 C ATOM 348 CG LEU A 28 -0.101 -0.986 0.000 1.00 0.00 C ATOM 349 CD1 LEU A 28 -0.779 0.270 -0.524 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.788 -1.476 1.267 1.00 0.00 C ATOM 0 H LEU A 28 1.171 -3.946 -2.128 1.00 0.00 H new ATOM 0 HA LEU A 28 0.339 -1.340 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.112 -2.175 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.143 -3.029 -0.587 1.00 0.00 H new ATOM 0 HG LEU A 28 0.933 -0.742 0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.769 1.038 0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.245 0.632 -1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.810 0.041 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.779 -0.684 2.016 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.819 -1.749 1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.259 -2.347 1.654 1.00 0.00 H new ATOM 362 N ILE A 29 2.974 -1.668 -1.075 1.00 0.00 N ATOM 363 CA ILE A 29 4.166 -0.981 -0.591 1.00 0.00 C ATOM 364 C ILE A 29 4.935 -0.338 -1.740 1.00 0.00 C ATOM 365 O ILE A 29 5.261 0.849 -1.694 1.00 0.00 O ATOM 366 CB ILE A 29 5.102 -1.943 0.164 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.385 -2.543 1.375 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.368 -1.219 0.597 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.055 -3.784 1.921 1.00 0.00 C ATOM 0 H ILE A 29 2.919 -2.652 -0.814 1.00 0.00 H new ATOM 0 HA ILE A 29 3.826 -0.205 0.095 1.00 0.00 H new ATOM 0 HB ILE A 29 5.382 -2.755 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.331 -1.792 2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.360 -2.786 1.096 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.019 -1.912 1.129 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.887 -0.836 -0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.106 -0.390 1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.492 -4.154 2.778 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.085 -4.551 1.148 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.071 -3.542 2.232 1.00 0.00 H new ATOM 381 N ILE A 30 5.220 -1.128 -2.769 1.00 0.00 N ATOM 382 CA ILE A 30 5.947 -0.635 -3.932 1.00 0.00 C ATOM 383 C ILE A 30 5.434 0.735 -4.361 1.00 0.00 C ATOM 384 O ILE A 30 6.200 1.579 -4.828 1.00 0.00 O ATOM 385 CB ILE A 30 5.836 -1.608 -5.120 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.434 -2.967 -4.753 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.530 -1.030 -6.345 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.917 -4.105 -5.605 1.00 0.00 C ATOM 0 H ILE A 30 4.959 -2.113 -2.821 1.00 0.00 H new ATOM 0 HA ILE A 30 6.993 -0.552 -3.638 1.00 0.00 H new ATOM 0 HB ILE A 30 4.782 -1.749 -5.357 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.519 -2.916 -4.849 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.217 -3.180 -3.706 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.443 -1.729 -7.176 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.061 -0.084 -6.616 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.583 -0.862 -6.121 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.384 -5.038 -5.289 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.836 -4.183 -5.490 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.158 -3.915 -6.651 1.00 0.00 H new ATOM 400 N HIS A 31 4.133 0.952 -4.198 1.00 0.00 N ATOM 401 CA HIS A 31 3.517 2.221 -4.566 1.00 0.00 C ATOM 402 C HIS A 31 3.894 3.316 -3.573 1.00 0.00 C ATOM 403 O HIS A 31 4.327 4.400 -3.964 1.00 0.00 O ATOM 404 CB HIS A 31 1.996 2.075 -4.630 1.00 0.00 C ATOM 405 CG HIS A 31 1.274 3.381 -4.755 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.469 4.251 -5.807 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.350 3.963 -3.954 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.699 5.312 -5.647 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.009 5.162 -4.530 1.00 0.00 N ATOM 0 H HIS A 31 3.485 0.265 -3.813 1.00 0.00 H new ATOM 0 HA HIS A 31 3.888 2.505 -5.551 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.735 1.442 -5.479 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.650 1.563 -3.732 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.108 4.099 -6.587 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.045 3.559 -3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.643 6.158 -6.315 1.00 0.00 H new ATOM 417 N MET A 32 3.724 3.026 -2.287 1.00 0.00 N ATOM 418 CA MET A 32 4.047 3.986 -1.238 1.00 0.00 C ATOM 419 C MET A 32 5.425 4.598 -1.466 1.00 0.00 C ATOM 420 O MET A 32 5.685 5.733 -1.066 1.00 0.00 O ATOM 421 CB MET A 32 3.996 3.311 0.134 1.00 0.00 C ATOM 422 CG MET A 32 2.608 2.833 0.525 1.00 0.00 C ATOM 423 SD MET A 32 2.343 2.854 2.309 1.00 0.00 S ATOM 424 CE MET A 32 1.102 4.138 2.452 1.00 0.00 C ATOM 0 H MET A 32 3.365 2.134 -1.947 1.00 0.00 H new ATOM 0 HA MET A 32 3.305 4.784 -1.270 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.678 2.461 0.137 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.356 4.011 0.888 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.861 3.464 0.043 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.458 1.820 0.151 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.833 4.269 3.500 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.500 5.074 2.060 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.217 3.853 1.883 1.00 0.00 H new ATOM 434 N ARG A 33 6.305 3.839 -2.111 1.00 0.00 N ATOM 435 CA ARG A 33 7.658 4.306 -2.391 1.00 0.00 C ATOM 436 C ARG A 33 7.648 5.767 -2.831 1.00 0.00 C ATOM 437 O ARG A 33 8.518 6.549 -2.446 1.00 0.00 O ATOM 438 CB ARG A 33 8.305 3.441 -3.474 1.00 0.00 C ATOM 439 CG ARG A 33 8.493 1.989 -3.062 1.00 0.00 C ATOM 440 CD ARG A 33 9.560 1.848 -1.989 1.00 0.00 C ATOM 441 NE ARG A 33 10.906 2.028 -2.528 1.00 0.00 N ATOM 442 CZ ARG A 33 11.603 1.055 -3.104 1.00 0.00 C ATOM 443 NH1 ARG A 33 11.084 -0.160 -3.216 1.00 0.00 N ATOM 444 NH2 ARG A 33 12.821 1.296 -3.571 1.00 0.00 N ATOM 0 H ARG A 33 6.105 2.898 -2.450 1.00 0.00 H new ATOM 0 HA ARG A 33 8.241 4.224 -1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.689 3.478 -4.373 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.275 3.865 -3.734 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.549 1.589 -2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.771 1.396 -3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.383 2.582 -1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.483 0.863 -1.528 1.00 0.00 H new ATOM 0 HE ARG A 33 11.334 2.951 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.147 -0.349 -2.859 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.621 -0.905 -3.659 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.224 2.230 -3.488 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.355 0.548 -4.013 1.00 0.00 H new ATOM 458 N THR A 34 6.657 6.130 -3.640 1.00 0.00 N ATOM 459 CA THR A 34 6.535 7.495 -4.133 1.00 0.00 C ATOM 460 C THR A 34 6.118 8.448 -3.019 1.00 0.00 C ATOM 461 O THR A 34 6.689 9.528 -2.865 1.00 0.00 O ATOM 462 CB THR A 34 5.512 7.588 -5.281 1.00 0.00 C ATOM 463 OG1 THR A 34 4.214 7.203 -4.814 1.00 0.00 O ATOM 464 CG2 THR A 34 5.922 6.698 -6.445 1.00 0.00 C ATOM 0 H THR A 34 5.927 5.497 -3.967 1.00 0.00 H new ATOM 0 HA THR A 34 7.517 7.784 -4.506 1.00 0.00 H new ATOM 0 HB THR A 34 5.481 8.621 -5.627 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.218 6.250 -4.587 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.184 6.780 -7.243 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.897 7.012 -6.818 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.979 5.663 -6.109 1.00 0.00 H new ATOM 472 N HIS A 35 5.119 8.040 -2.241 1.00 0.00 N ATOM 473 CA HIS A 35 4.627 8.858 -1.138 1.00 0.00 C ATOM 474 C HIS A 35 5.635 8.890 0.006 1.00 0.00 C ATOM 475 O HIS A 35 5.492 8.168 0.993 1.00 0.00 O ATOM 476 CB HIS A 35 3.285 8.322 -0.637 1.00 0.00 C ATOM 477 CG HIS A 35 2.198 8.371 -1.667 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.960 9.475 -2.457 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.284 7.443 -2.034 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.945 9.225 -3.265 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.517 7.998 -3.029 1.00 0.00 N ATOM 0 H HIS A 35 4.635 7.149 -2.354 1.00 0.00 H new ATOM 0 HA HIS A 35 4.489 9.875 -1.505 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.415 7.291 -0.307 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.975 8.899 0.234 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.485 10.349 -2.423 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.178 6.451 -1.621 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.535 9.908 -3.994 1.00 0.00 H new ATOM 489 N SER A 36 6.654 9.732 -0.133 1.00 0.00 N ATOM 490 CA SER A 36 7.689 9.855 0.888 1.00 0.00 C ATOM 491 C SER A 36 7.300 10.897 1.932 1.00 0.00 C ATOM 492 O SER A 36 6.867 11.998 1.596 1.00 0.00 O ATOM 493 CB SER A 36 9.025 10.232 0.246 1.00 0.00 C ATOM 494 OG SER A 36 9.644 9.103 -0.345 1.00 0.00 O ATOM 0 H SER A 36 6.785 10.339 -0.942 1.00 0.00 H new ATOM 0 HA SER A 36 7.793 8.890 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.864 11.000 -0.511 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.686 10.660 1.000 1.00 0.00 H new ATOM 0 HG SER A 36 10.495 9.371 -0.750 1.00 0.00 H new ATOM 500 N GLY A 37 7.459 10.540 3.203 1.00 0.00 N ATOM 501 CA GLY A 37 7.121 11.454 4.278 1.00 0.00 C ATOM 502 C GLY A 37 8.241 11.600 5.289 1.00 0.00 C ATOM 503 O GLY A 37 8.588 12.713 5.683 1.00 0.00 O ATOM 0 H GLY A 37 7.816 9.634 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.885 12.432 3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.223 11.099 4.784 1.00 0.00 H new ATOM 507 N GLU A 38 8.807 10.473 5.710 1.00 0.00 N ATOM 508 CA GLU A 38 9.892 10.482 6.684 1.00 0.00 C ATOM 509 C GLU A 38 11.084 11.279 6.162 1.00 0.00 C ATOM 510 O GLU A 38 11.193 11.543 4.965 1.00 0.00 O ATOM 511 CB GLU A 38 10.326 9.051 7.010 1.00 0.00 C ATOM 512 CG GLU A 38 9.457 8.375 8.057 1.00 0.00 C ATOM 513 CD GLU A 38 9.916 6.966 8.376 1.00 0.00 C ATOM 514 OE1 GLU A 38 9.587 6.044 7.600 1.00 0.00 O ATOM 515 OE2 GLU A 38 10.605 6.785 9.402 1.00 0.00 O ATOM 0 H GLU A 38 8.532 9.543 5.392 1.00 0.00 H new ATOM 0 HA GLU A 38 9.526 10.960 7.593 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.307 8.457 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.358 9.064 7.360 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.465 8.971 8.970 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.426 8.346 7.704 1.00 0.00 H new ATOM 522 N LYS A 39 11.976 11.661 7.070 1.00 0.00 N ATOM 523 CA LYS A 39 13.161 12.428 6.704 1.00 0.00 C ATOM 524 C LYS A 39 12.847 13.412 5.582 1.00 0.00 C ATOM 525 O LYS A 39 13.497 13.427 4.537 1.00 0.00 O ATOM 526 CB LYS A 39 14.289 11.489 6.273 1.00 0.00 C ATOM 527 CG LYS A 39 14.873 10.675 7.414 1.00 0.00 C ATOM 528 CD LYS A 39 15.517 9.393 6.913 1.00 0.00 C ATOM 529 CE LYS A 39 16.819 9.673 6.180 1.00 0.00 C ATOM 530 NZ LYS A 39 17.472 8.419 5.711 1.00 0.00 N ATOM 0 H LYS A 39 11.901 11.452 8.065 1.00 0.00 H new ATOM 0 HA LYS A 39 13.482 12.993 7.579 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.912 10.809 5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.084 12.077 5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.614 11.272 7.946 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.087 10.433 8.129 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.708 8.728 7.755 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.827 8.874 6.247 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.623 10.322 5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.499 10.212 6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.356 8.652 5.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.682 7.811 6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.834 7.917 5.061 1.00 0.00 H new ATOM 544 N PRO A 40 11.827 14.256 5.801 1.00 0.00 N ATOM 545 CA PRO A 40 11.406 15.260 4.820 1.00 0.00 C ATOM 546 C PRO A 40 12.428 16.381 4.662 1.00 0.00 C ATOM 547 O PRO A 40 13.235 16.629 5.558 1.00 0.00 O ATOM 548 CB PRO A 40 10.102 15.805 5.408 1.00 0.00 C ATOM 549 CG PRO A 40 10.218 15.565 6.874 1.00 0.00 C ATOM 550 CD PRO A 40 11.008 14.295 7.025 1.00 0.00 C ATOM 0 HA PRO A 40 11.295 14.834 3.823 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.982 16.866 5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.235 15.293 4.990 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.720 16.398 7.367 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.234 15.469 7.333 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.627 14.311 7.922 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.358 13.424 7.101 1.00 0.00 H new ATOM 558 N SER A 41 12.387 17.056 3.518 1.00 0.00 N ATOM 559 CA SER A 41 13.312 18.149 3.241 1.00 0.00 C ATOM 560 C SER A 41 14.754 17.652 3.240 1.00 0.00 C ATOM 561 O SER A 41 15.648 18.305 3.777 1.00 0.00 O ATOM 562 CB SER A 41 13.145 19.261 4.278 1.00 0.00 C ATOM 563 OG SER A 41 12.058 20.109 3.946 1.00 0.00 O ATOM 0 H SER A 41 11.723 16.865 2.768 1.00 0.00 H new ATOM 0 HA SER A 41 13.082 18.546 2.252 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.981 18.823 5.263 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.062 19.847 4.339 1.00 0.00 H new ATOM 0 HG SER A 41 11.971 20.810 4.625 1.00 0.00 H new ATOM 569 N GLY A 42 14.973 16.490 2.632 1.00 0.00 N ATOM 570 CA GLY A 42 16.308 15.924 2.571 1.00 0.00 C ATOM 571 C GLY A 42 16.944 15.791 3.941 1.00 0.00 C ATOM 572 O GLY A 42 16.275 15.883 4.970 1.00 0.00 O ATOM 0 H GLY A 42 14.249 15.930 2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.262 14.943 2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.937 16.552 1.941 1.00 0.00 H new ATOM 576 N PRO A 43 18.266 15.566 3.964 1.00 0.00 N ATOM 577 CA PRO A 43 19.021 15.414 5.212 1.00 0.00 C ATOM 578 C PRO A 43 19.130 16.722 5.987 1.00 0.00 C ATOM 579 O PRO A 43 20.079 17.485 5.805 1.00 0.00 O ATOM 580 CB PRO A 43 20.402 14.957 4.736 1.00 0.00 C ATOM 581 CG PRO A 43 20.517 15.479 3.346 1.00 0.00 C ATOM 582 CD PRO A 43 19.126 15.445 2.775 1.00 0.00 C ATOM 0 HA PRO A 43 18.539 14.718 5.898 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.192 15.354 5.374 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.489 13.871 4.759 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.916 16.493 3.342 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.197 14.866 2.754 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.959 16.263 2.074 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.936 14.518 2.234 1.00 0.00 H new ATOM 590 N SER A 44 18.153 16.975 6.852 1.00 0.00 N ATOM 591 CA SER A 44 18.139 18.194 7.653 1.00 0.00 C ATOM 592 C SER A 44 18.259 17.869 9.139 1.00 0.00 C ATOM 593 O SER A 44 17.511 17.048 9.669 1.00 0.00 O ATOM 594 CB SER A 44 16.854 18.984 7.395 1.00 0.00 C ATOM 595 OG SER A 44 16.805 20.153 8.193 1.00 0.00 O ATOM 0 H SER A 44 17.361 16.353 7.016 1.00 0.00 H new ATOM 0 HA SER A 44 18.996 18.801 7.361 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.797 19.257 6.341 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.989 18.357 7.610 1.00 0.00 H new ATOM 0 HG SER A 44 15.975 20.641 8.008 1.00 0.00 H new ATOM 601 N SER A 45 19.208 18.520 9.805 1.00 0.00 N ATOM 602 CA SER A 45 19.430 18.298 11.229 1.00 0.00 C ATOM 603 C SER A 45 18.757 19.386 12.060 1.00 0.00 C ATOM 604 O SER A 45 19.077 20.567 11.933 1.00 0.00 O ATOM 605 CB SER A 45 20.929 18.263 11.533 1.00 0.00 C ATOM 606 OG SER A 45 21.187 17.586 12.751 1.00 0.00 O ATOM 0 H SER A 45 19.835 19.205 9.382 1.00 0.00 H new ATOM 0 HA SER A 45 18.989 17.337 11.495 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.457 17.767 10.719 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.315 19.281 11.590 1.00 0.00 H new ATOM 0 HG SER A 45 22.152 17.576 12.922 1.00 0.00 H new ATOM 612 N GLY A 46 17.821 18.978 12.912 1.00 0.00 N ATOM 613 CA GLY A 46 17.116 19.929 13.751 1.00 0.00 C ATOM 614 C GLY A 46 16.829 19.380 15.135 1.00 0.00 C ATOM 615 O GLY A 46 16.343 18.255 15.243 1.00 0.00 O ATOM 0 H GLY A 46 17.539 18.006 13.036 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.709 20.839 13.840 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.177 20.206 13.271 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 201 -0.984 6.570 -3.344 1.00 0.00 ZN