USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 286 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 23 ASN : amide:sc= -2.84 X(o=-3.6,f=-3.7) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.806 X(o=-3.6,f=-3.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -52:sc= 0.392 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= -0.042 (180deg=-0.337) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.0252 (180deg=-0.246) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.179 F(o=-0.71,f=-0.18) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 9:sc= 1.32 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -45:sc= 0.474 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.15 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.951 -8.940 -15.847 1.00 0.00 N ATOM 2 CA GLY A 1 -12.941 -10.000 -15.861 1.00 0.00 C ATOM 3 C GLY A 1 -12.332 -11.358 -16.147 1.00 0.00 C ATOM 4 O GLY A 1 -12.620 -11.971 -17.175 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.417 -8.032 -15.647 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.244 -9.135 -15.110 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.481 -8.891 -16.774 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.451 -10.029 -14.898 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.696 -9.778 -16.615 1.00 0.00 H new ATOM 8 N SER A 2 -11.488 -11.830 -15.235 1.00 0.00 N ATOM 9 CA SER A 2 -10.832 -13.123 -15.397 1.00 0.00 C ATOM 10 C SER A 2 -11.093 -14.019 -14.191 1.00 0.00 C ATOM 11 O SER A 2 -11.175 -13.546 -13.058 1.00 0.00 O ATOM 12 CB SER A 2 -9.327 -12.934 -15.590 1.00 0.00 C ATOM 13 OG SER A 2 -9.012 -12.704 -16.953 1.00 0.00 O ATOM 0 H SER A 2 -11.242 -11.337 -14.377 1.00 0.00 H new ATOM 0 HA SER A 2 -11.247 -13.605 -16.282 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.983 -12.094 -14.987 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.798 -13.819 -15.236 1.00 0.00 H new ATOM 0 HG SER A 2 -8.044 -12.585 -17.049 1.00 0.00 H new ATOM 19 N SER A 3 -11.223 -15.318 -14.443 1.00 0.00 N ATOM 20 CA SER A 3 -11.479 -16.282 -13.380 1.00 0.00 C ATOM 21 C SER A 3 -10.257 -17.164 -13.140 1.00 0.00 C ATOM 22 O SER A 3 -9.658 -17.683 -14.081 1.00 0.00 O ATOM 23 CB SER A 3 -12.688 -17.151 -13.730 1.00 0.00 C ATOM 24 OG SER A 3 -13.893 -16.411 -13.633 1.00 0.00 O ATOM 0 H SER A 3 -11.155 -15.727 -15.375 1.00 0.00 H new ATOM 0 HA SER A 3 -11.691 -15.728 -12.465 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.578 -17.542 -14.741 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.729 -18.009 -13.059 1.00 0.00 H new ATOM 0 HG SER A 3 -14.651 -16.988 -13.863 1.00 0.00 H new ATOM 30 N GLY A 4 -9.892 -17.327 -11.872 1.00 0.00 N ATOM 31 CA GLY A 4 -8.744 -18.146 -11.530 1.00 0.00 C ATOM 32 C GLY A 4 -8.621 -18.378 -10.037 1.00 0.00 C ATOM 33 O GLY A 4 -9.467 -17.934 -9.261 1.00 0.00 O ATOM 0 H GLY A 4 -10.371 -16.906 -11.076 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.823 -19.107 -12.039 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.837 -17.665 -11.896 1.00 0.00 H new ATOM 37 N SER A 5 -7.564 -19.076 -9.633 1.00 0.00 N ATOM 38 CA SER A 5 -7.336 -19.371 -8.224 1.00 0.00 C ATOM 39 C SER A 5 -6.677 -18.188 -7.521 1.00 0.00 C ATOM 40 O SER A 5 -5.781 -18.363 -6.695 1.00 0.00 O ATOM 41 CB SER A 5 -6.462 -20.618 -8.076 1.00 0.00 C ATOM 42 OG SER A 5 -6.404 -21.043 -6.726 1.00 0.00 O ATOM 0 H SER A 5 -6.852 -19.448 -10.262 1.00 0.00 H new ATOM 0 HA SER A 5 -8.303 -19.557 -7.757 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.860 -21.421 -8.696 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.456 -20.406 -8.437 1.00 0.00 H new ATOM 0 HG SER A 5 -6.146 -20.289 -6.156 1.00 0.00 H new ATOM 48 N SER A 6 -7.127 -16.983 -7.856 1.00 0.00 N ATOM 49 CA SER A 6 -6.579 -15.770 -7.260 1.00 0.00 C ATOM 50 C SER A 6 -7.419 -14.553 -7.636 1.00 0.00 C ATOM 51 O SER A 6 -7.764 -14.359 -8.801 1.00 0.00 O ATOM 52 CB SER A 6 -5.132 -15.564 -7.711 1.00 0.00 C ATOM 53 OG SER A 6 -4.455 -14.658 -6.857 1.00 0.00 O ATOM 0 H SER A 6 -7.869 -16.821 -8.537 1.00 0.00 H new ATOM 0 HA SER A 6 -6.601 -15.885 -6.176 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.610 -16.521 -7.718 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.117 -15.185 -8.733 1.00 0.00 H new ATOM 0 HG SER A 6 -3.532 -14.545 -7.166 1.00 0.00 H new ATOM 59 N GLY A 7 -7.745 -13.736 -6.640 1.00 0.00 N ATOM 60 CA GLY A 7 -8.542 -12.548 -6.885 1.00 0.00 C ATOM 61 C GLY A 7 -8.168 -11.399 -5.969 1.00 0.00 C ATOM 62 O GLY A 7 -9.035 -10.783 -5.351 1.00 0.00 O ATOM 0 H GLY A 7 -7.472 -13.875 -5.667 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.416 -12.237 -7.922 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.597 -12.788 -6.750 1.00 0.00 H new ATOM 66 N GLU A 8 -6.873 -11.113 -5.881 1.00 0.00 N ATOM 67 CA GLU A 8 -6.387 -10.032 -5.031 1.00 0.00 C ATOM 68 C GLU A 8 -7.071 -8.714 -5.382 1.00 0.00 C ATOM 69 O GLU A 8 -7.573 -8.538 -6.492 1.00 0.00 O ATOM 70 CB GLU A 8 -4.870 -9.885 -5.173 1.00 0.00 C ATOM 71 CG GLU A 8 -4.420 -9.559 -6.587 1.00 0.00 C ATOM 72 CD GLU A 8 -4.454 -8.072 -6.882 1.00 0.00 C ATOM 73 OE1 GLU A 8 -4.004 -7.286 -6.023 1.00 0.00 O ATOM 74 OE2 GLU A 8 -4.932 -7.695 -7.972 1.00 0.00 O ATOM 0 H GLU A 8 -6.142 -11.614 -6.387 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.626 -10.282 -3.997 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.525 -9.099 -4.501 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.392 -10.811 -4.853 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.407 -9.932 -6.737 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.061 -10.081 -7.298 1.00 0.00 H new ATOM 81 N LYS A 9 -7.089 -7.791 -4.427 1.00 0.00 N ATOM 82 CA LYS A 9 -7.710 -6.488 -4.632 1.00 0.00 C ATOM 83 C LYS A 9 -7.177 -5.825 -5.898 1.00 0.00 C ATOM 84 O LYS A 9 -6.094 -6.146 -6.387 1.00 0.00 O ATOM 85 CB LYS A 9 -7.458 -5.583 -3.424 1.00 0.00 C ATOM 86 CG LYS A 9 -8.417 -5.827 -2.271 1.00 0.00 C ATOM 87 CD LYS A 9 -7.881 -6.878 -1.313 1.00 0.00 C ATOM 88 CE LYS A 9 -8.959 -7.359 -0.354 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.035 -8.108 -1.059 1.00 0.00 N ATOM 0 H LYS A 9 -6.680 -7.921 -3.502 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.783 -6.639 -4.746 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.437 -5.734 -3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.537 -4.542 -3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.585 -4.894 -1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.383 -6.148 -2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.493 -7.724 -1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.047 -6.464 -0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.510 -7.998 0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.392 -6.503 0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.564 -8.683 -0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.682 -7.436 -1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.612 -8.729 -1.778 1.00 0.00 H new ATOM 103 N PRO A 10 -7.953 -4.875 -6.441 1.00 0.00 N ATOM 104 CA PRO A 10 -7.578 -4.145 -7.656 1.00 0.00 C ATOM 105 C PRO A 10 -6.409 -3.194 -7.422 1.00 0.00 C ATOM 106 O PRO A 10 -5.933 -2.540 -8.351 1.00 0.00 O ATOM 107 CB PRO A 10 -8.845 -3.360 -8.003 1.00 0.00 C ATOM 108 CG PRO A 10 -9.560 -3.201 -6.706 1.00 0.00 C ATOM 109 CD PRO A 10 -9.257 -4.441 -5.911 1.00 0.00 C ATOM 0 HA PRO A 10 -7.245 -4.815 -8.449 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.603 -2.392 -8.443 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.456 -3.896 -8.729 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.221 -2.308 -6.181 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.633 -3.091 -6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.207 -4.231 -4.843 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.022 -5.205 -6.050 1.00 0.00 H new ATOM 117 N TYR A 11 -5.950 -3.122 -6.178 1.00 0.00 N ATOM 118 CA TYR A 11 -4.838 -2.249 -5.823 1.00 0.00 C ATOM 119 C TYR A 11 -3.729 -3.035 -5.129 1.00 0.00 C ATOM 120 O TYR A 11 -3.945 -3.641 -4.080 1.00 0.00 O ATOM 121 CB TYR A 11 -5.320 -1.117 -4.915 1.00 0.00 C ATOM 122 CG TYR A 11 -6.477 -0.330 -5.490 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.296 0.510 -6.581 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.750 -0.427 -4.942 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.349 1.231 -7.110 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.809 0.289 -5.465 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.604 1.117 -6.549 1.00 0.00 C ATOM 128 OH TYR A 11 -9.656 1.833 -7.072 1.00 0.00 O ATOM 0 H TYR A 11 -6.331 -3.658 -5.398 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.437 -1.822 -6.742 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.618 -1.536 -3.954 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.489 -0.438 -4.723 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.315 0.601 -7.024 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.914 -1.073 -4.093 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.190 1.880 -7.958 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.792 0.201 -5.027 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.470 1.638 -6.562 1.00 0.00 H new ATOM 138 N SER A 12 -2.540 -3.018 -5.724 1.00 0.00 N ATOM 139 CA SER A 12 -1.397 -3.731 -5.166 1.00 0.00 C ATOM 140 C SER A 12 -0.117 -2.917 -5.330 1.00 0.00 C ATOM 141 O SER A 12 -0.002 -2.095 -6.239 1.00 0.00 O ATOM 142 CB SER A 12 -1.239 -5.094 -5.843 1.00 0.00 C ATOM 143 OG SER A 12 -0.614 -4.965 -7.109 1.00 0.00 O ATOM 0 H SER A 12 -2.344 -2.519 -6.591 1.00 0.00 H new ATOM 0 HA SER A 12 -1.578 -3.881 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.648 -5.753 -5.207 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.217 -5.560 -5.963 1.00 0.00 H new ATOM 0 HG SER A 12 -0.523 -5.850 -7.521 1.00 0.00 H new ATOM 149 N CYS A 13 0.844 -3.153 -4.443 1.00 0.00 N ATOM 150 CA CYS A 13 2.117 -2.443 -4.488 1.00 0.00 C ATOM 151 C CYS A 13 3.154 -3.235 -5.279 1.00 0.00 C ATOM 152 O CYS A 13 2.982 -4.428 -5.528 1.00 0.00 O ATOM 153 CB CYS A 13 2.630 -2.184 -3.069 1.00 0.00 C ATOM 154 SG CYS A 13 3.637 -0.675 -2.907 1.00 0.00 S ATOM 0 H CYS A 13 0.765 -3.830 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 13 1.955 -1.489 -4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.778 -2.114 -2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.223 -3.040 -2.746 1.00 0.00 H new ATOM 159 N ALA A 14 4.232 -2.562 -5.669 1.00 0.00 N ATOM 160 CA ALA A 14 5.298 -3.203 -6.430 1.00 0.00 C ATOM 161 C ALA A 14 6.571 -3.320 -5.598 1.00 0.00 C ATOM 162 O ALA A 14 7.365 -4.240 -5.790 1.00 0.00 O ATOM 163 CB ALA A 14 5.571 -2.428 -7.711 1.00 0.00 C ATOM 0 H ALA A 14 4.390 -1.574 -5.471 1.00 0.00 H new ATOM 0 HA ALA A 14 4.971 -4.210 -6.690 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.369 -2.918 -8.269 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.667 -2.400 -8.319 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.873 -1.410 -7.463 1.00 0.00 H new ATOM 169 N GLU A 15 6.758 -2.381 -4.676 1.00 0.00 N ATOM 170 CA GLU A 15 7.937 -2.380 -3.817 1.00 0.00 C ATOM 171 C GLU A 15 7.786 -3.392 -2.684 1.00 0.00 C ATOM 172 O GLU A 15 8.643 -4.254 -2.488 1.00 0.00 O ATOM 173 CB GLU A 15 8.172 -0.983 -3.239 1.00 0.00 C ATOM 174 CG GLU A 15 8.547 0.053 -4.285 1.00 0.00 C ATOM 175 CD GLU A 15 7.424 0.324 -5.267 1.00 0.00 C ATOM 176 OE1 GLU A 15 6.257 0.400 -4.828 1.00 0.00 O ATOM 177 OE2 GLU A 15 7.712 0.461 -6.474 1.00 0.00 O ATOM 0 H GLU A 15 6.110 -1.612 -4.505 1.00 0.00 H new ATOM 0 HA GLU A 15 8.797 -2.665 -4.423 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.269 -0.656 -2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.964 -1.036 -2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.822 0.983 -3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.427 -0.289 -4.830 1.00 0.00 H new ATOM 184 N CYS A 16 6.690 -3.280 -1.941 1.00 0.00 N ATOM 185 CA CYS A 16 6.425 -4.182 -0.827 1.00 0.00 C ATOM 186 C CYS A 16 5.474 -5.300 -1.247 1.00 0.00 C ATOM 187 O CYS A 16 5.417 -6.353 -0.613 1.00 0.00 O ATOM 188 CB CYS A 16 5.832 -3.410 0.353 1.00 0.00 C ATOM 189 SG CYS A 16 4.217 -2.643 0.003 1.00 0.00 S ATOM 0 H CYS A 16 5.971 -2.573 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 16 7.371 -4.629 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.724 -4.088 1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.534 -2.632 0.654 1.00 0.00 H new ATOM 194 N LYS A 17 4.729 -5.062 -2.321 1.00 0.00 N ATOM 195 CA LYS A 17 3.781 -6.048 -2.828 1.00 0.00 C ATOM 196 C LYS A 17 2.642 -6.267 -1.838 1.00 0.00 C ATOM 197 O LYS A 17 2.278 -7.404 -1.541 1.00 0.00 O ATOM 198 CB LYS A 17 4.492 -7.374 -3.107 1.00 0.00 C ATOM 199 CG LYS A 17 5.694 -7.238 -4.026 1.00 0.00 C ATOM 200 CD LYS A 17 5.271 -7.066 -5.475 1.00 0.00 C ATOM 201 CE LYS A 17 6.336 -7.581 -6.431 1.00 0.00 C ATOM 202 NZ LYS A 17 6.438 -9.067 -6.400 1.00 0.00 N ATOM 0 H LYS A 17 4.763 -4.195 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 17 3.361 -5.666 -3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.816 -7.809 -2.161 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.782 -8.071 -3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.294 -6.382 -3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.326 -8.121 -3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.336 -7.599 -5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.079 -6.012 -5.676 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.103 -7.254 -7.444 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.300 -7.145 -6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.902 -9.401 -7.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.998 -9.359 -5.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.485 -9.479 -6.336 1.00 0.00 H new ATOM 216 N GLU A 18 2.084 -5.172 -1.331 1.00 0.00 N ATOM 217 CA GLU A 18 0.986 -5.247 -0.375 1.00 0.00 C ATOM 218 C GLU A 18 -0.351 -4.980 -1.059 1.00 0.00 C ATOM 219 O GLU A 18 -0.404 -4.376 -2.131 1.00 0.00 O ATOM 220 CB GLU A 18 1.200 -4.244 0.760 1.00 0.00 C ATOM 221 CG GLU A 18 0.593 -4.682 2.083 1.00 0.00 C ATOM 222 CD GLU A 18 1.450 -5.702 2.808 1.00 0.00 C ATOM 223 OE1 GLU A 18 2.671 -5.740 2.551 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.899 -6.462 3.631 1.00 0.00 O ATOM 0 H GLU A 18 2.374 -4.223 -1.566 1.00 0.00 H new ATOM 0 HA GLU A 18 0.967 -6.255 0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.270 -4.085 0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.769 -3.285 0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.454 -3.810 2.722 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.395 -5.105 1.903 1.00 0.00 H new ATOM 231 N THR A 19 -1.431 -5.436 -0.432 1.00 0.00 N ATOM 232 CA THR A 19 -2.769 -5.249 -0.981 1.00 0.00 C ATOM 233 C THR A 19 -3.477 -4.075 -0.314 1.00 0.00 C ATOM 234 O THR A 19 -3.188 -3.733 0.833 1.00 0.00 O ATOM 235 CB THR A 19 -3.628 -6.516 -0.811 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.667 -6.900 0.569 1.00 0.00 O ATOM 237 CG2 THR A 19 -3.074 -7.661 -1.645 1.00 0.00 C ATOM 0 H THR A 19 -1.406 -5.937 0.456 1.00 0.00 H new ATOM 0 HA THR A 19 -2.649 -5.041 -2.044 1.00 0.00 H new ATOM 0 HB THR A 19 -4.638 -6.292 -1.155 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.216 -7.705 0.669 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.697 -8.545 -1.509 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.072 -7.377 -2.697 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.055 -7.883 -1.327 1.00 0.00 H new ATOM 245 N PHE A 20 -4.407 -3.463 -1.038 1.00 0.00 N ATOM 246 CA PHE A 20 -5.158 -2.326 -0.516 1.00 0.00 C ATOM 247 C PHE A 20 -6.619 -2.394 -0.949 1.00 0.00 C ATOM 248 O PHE A 20 -6.928 -2.810 -2.065 1.00 0.00 O ATOM 249 CB PHE A 20 -4.533 -1.013 -0.994 1.00 0.00 C ATOM 250 CG PHE A 20 -3.102 -0.842 -0.572 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.075 -1.391 -1.323 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.783 -0.132 0.574 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.757 -1.235 -0.937 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.467 0.027 0.965 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.453 -0.524 0.208 1.00 0.00 C ATOM 0 H PHE A 20 -4.659 -3.735 -1.988 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.118 -2.365 0.573 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.591 -0.967 -2.082 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.119 -0.179 -0.608 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.307 -1.947 -2.220 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.572 0.303 1.169 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.035 -1.669 -1.530 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.232 0.582 1.862 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.576 -0.400 0.510 1.00 0.00 H new ATOM 265 N SER A 21 -7.514 -1.984 -0.056 1.00 0.00 N ATOM 266 CA SER A 21 -8.944 -2.002 -0.343 1.00 0.00 C ATOM 267 C SER A 21 -9.296 -0.977 -1.417 1.00 0.00 C ATOM 268 O SER A 21 -9.964 -1.297 -2.400 1.00 0.00 O ATOM 269 CB SER A 21 -9.744 -1.719 0.930 1.00 0.00 C ATOM 270 OG SER A 21 -9.280 -0.545 1.574 1.00 0.00 O ATOM 0 H SER A 21 -7.274 -1.635 0.872 1.00 0.00 H new ATOM 0 HA SER A 21 -9.203 -2.994 -0.714 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.800 -1.609 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.663 -2.567 1.610 1.00 0.00 H new ATOM 0 HG SER A 21 -9.809 -0.385 2.384 1.00 0.00 H new ATOM 276 N ASP A 22 -8.841 0.255 -1.221 1.00 0.00 N ATOM 277 CA ASP A 22 -9.106 1.328 -2.172 1.00 0.00 C ATOM 278 C ASP A 22 -7.803 1.947 -2.670 1.00 0.00 C ATOM 279 O ASP A 22 -6.732 1.684 -2.125 1.00 0.00 O ATOM 280 CB ASP A 22 -9.983 2.403 -1.530 1.00 0.00 C ATOM 281 CG ASP A 22 -10.733 3.229 -2.557 1.00 0.00 C ATOM 282 OD1 ASP A 22 -10.980 2.713 -3.667 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.073 4.391 -2.251 1.00 0.00 O ATOM 0 H ASP A 22 -8.287 0.536 -0.412 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.634 0.902 -3.025 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.698 1.930 -0.857 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.361 3.061 -0.923 1.00 0.00 H new ATOM 288 N ASN A 23 -7.904 2.770 -3.708 1.00 0.00 N ATOM 289 CA ASN A 23 -6.733 3.426 -4.280 1.00 0.00 C ATOM 290 C ASN A 23 -6.132 4.423 -3.294 1.00 0.00 C ATOM 291 O ASN A 23 -4.948 4.351 -2.968 1.00 0.00 O ATOM 292 CB ASN A 23 -7.107 4.140 -5.581 1.00 0.00 C ATOM 293 CG ASN A 23 -6.221 5.339 -5.858 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.464 6.435 -5.352 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.186 5.136 -6.665 1.00 0.00 N ATOM 0 H ASN A 23 -8.784 2.999 -4.170 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.987 2.661 -4.495 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.034 3.438 -6.412 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.146 4.464 -5.528 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.554 5.905 -6.888 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.023 4.211 -7.062 1.00 0.00 H new ATOM 302 N ASN A 24 -6.957 5.352 -2.823 1.00 0.00 N ATOM 303 CA ASN A 24 -6.507 6.364 -1.874 1.00 0.00 C ATOM 304 C ASN A 24 -5.501 5.777 -0.889 1.00 0.00 C ATOM 305 O ASN A 24 -4.440 6.355 -0.651 1.00 0.00 O ATOM 306 CB ASN A 24 -7.701 6.947 -1.114 1.00 0.00 C ATOM 307 CG ASN A 24 -8.900 7.180 -2.013 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.764 7.675 -3.132 1.00 0.00 O ATOM 309 ND2 ASN A 24 -10.083 6.825 -1.525 1.00 0.00 N ATOM 0 H ASN A 24 -7.941 5.425 -3.083 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.017 7.160 -2.435 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.981 6.269 -0.308 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.409 7.890 -0.651 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.926 6.959 -2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.149 6.418 -0.592 1.00 0.00 H new ATOM 316 N ARG A 25 -5.841 4.624 -0.321 1.00 0.00 N ATOM 317 CA ARG A 25 -4.968 3.959 0.639 1.00 0.00 C ATOM 318 C ARG A 25 -3.630 3.600 -0.002 1.00 0.00 C ATOM 319 O ARG A 25 -2.569 3.828 0.581 1.00 0.00 O ATOM 320 CB ARG A 25 -5.640 2.697 1.182 1.00 0.00 C ATOM 321 CG ARG A 25 -6.667 2.974 2.268 1.00 0.00 C ATOM 322 CD ARG A 25 -6.765 1.817 3.250 1.00 0.00 C ATOM 323 NE ARG A 25 -8.044 1.805 3.956 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.224 1.232 5.141 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.212 0.629 5.750 1.00 0.00 N ATOM 326 NH2 ARG A 25 -9.417 1.263 5.719 1.00 0.00 N ATOM 0 H ARG A 25 -6.714 4.132 -0.509 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.784 4.648 1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.126 2.172 0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.875 2.030 1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.396 3.884 2.803 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.642 3.150 1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.637 0.876 2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.952 1.885 3.973 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.842 2.262 3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.293 0.604 5.309 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.353 0.190 6.660 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.197 1.727 5.254 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.554 0.823 6.629 1.00 0.00 H new ATOM 340 N LEU A 26 -3.687 3.037 -1.204 1.00 0.00 N ATOM 341 CA LEU A 26 -2.481 2.646 -1.924 1.00 0.00 C ATOM 342 C LEU A 26 -1.630 3.866 -2.264 1.00 0.00 C ATOM 343 O LEU A 26 -0.438 3.910 -1.956 1.00 0.00 O ATOM 344 CB LEU A 26 -2.848 1.894 -3.204 1.00 0.00 C ATOM 345 CG LEU A 26 -1.696 1.603 -4.166 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.846 0.453 -3.649 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.228 1.292 -5.557 1.00 0.00 C ATOM 0 H LEU A 26 -4.556 2.841 -1.700 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.899 1.988 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.310 0.947 -2.925 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.603 2.472 -3.737 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.068 2.492 -4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.031 0.260 -4.347 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.435 0.714 -2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.462 -0.441 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.394 1.087 -6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.879 0.419 -5.511 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.793 2.146 -5.930 1.00 0.00 H new ATOM 359 N VAL A 27 -2.250 4.855 -2.898 1.00 0.00 N ATOM 360 CA VAL A 27 -1.550 6.077 -3.277 1.00 0.00 C ATOM 361 C VAL A 27 -0.788 6.663 -2.094 1.00 0.00 C ATOM 362 O VAL A 27 0.421 6.881 -2.169 1.00 0.00 O ATOM 363 CB VAL A 27 -2.527 7.138 -3.820 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.785 8.419 -4.169 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.277 6.600 -5.029 1.00 0.00 C ATOM 0 H VAL A 27 -3.235 4.835 -3.160 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.844 5.807 -4.063 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.255 7.369 -3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.491 9.156 -4.551 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.297 8.812 -3.277 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.034 8.208 -4.930 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.963 7.362 -5.400 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.565 6.340 -5.812 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.841 5.713 -4.742 1.00 0.00 H new ATOM 375 N GLN A 28 -1.503 6.915 -1.002 1.00 0.00 N ATOM 376 CA GLN A 28 -0.893 7.476 0.198 1.00 0.00 C ATOM 377 C GLN A 28 0.252 6.597 0.688 1.00 0.00 C ATOM 378 O GLN A 28 1.324 7.094 1.038 1.00 0.00 O ATOM 379 CB GLN A 28 -1.940 7.633 1.302 1.00 0.00 C ATOM 380 CG GLN A 28 -3.002 8.675 0.990 1.00 0.00 C ATOM 381 CD GLN A 28 -3.928 8.933 2.162 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.935 8.246 2.336 1.00 0.00 O ATOM 383 NE2 GLN A 28 -3.592 9.928 2.974 1.00 0.00 N ATOM 0 H GLN A 28 -2.505 6.740 -0.924 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.491 8.457 -0.054 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.425 6.671 1.471 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.438 7.904 2.231 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.517 9.608 0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.590 8.344 0.133 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.748 10.472 2.792 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.177 10.149 3.780 1.00 0.00 H new ATOM 392 N HIS A 29 0.020 5.289 0.710 1.00 0.00 N ATOM 393 CA HIS A 29 1.034 4.340 1.157 1.00 0.00 C ATOM 394 C HIS A 29 2.330 4.520 0.374 1.00 0.00 C ATOM 395 O HIS A 29 3.405 4.655 0.958 1.00 0.00 O ATOM 396 CB HIS A 29 0.525 2.906 1.001 1.00 0.00 C ATOM 397 CG HIS A 29 1.613 1.878 1.029 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.971 1.192 2.171 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.422 1.418 0.046 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.955 0.357 1.889 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.247 0.474 0.606 1.00 0.00 N ATOM 0 H HIS A 29 -0.861 4.862 0.424 1.00 0.00 H new ATOM 0 HA HIS A 29 1.237 4.533 2.210 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.186 2.693 1.799 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.018 2.822 0.060 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.543 1.311 3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.419 1.735 -0.987 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.439 -0.308 2.589 1.00 0.00 H new ATOM 409 N GLN A 30 2.220 4.520 -0.951 1.00 0.00 N ATOM 410 CA GLN A 30 3.384 4.681 -1.814 1.00 0.00 C ATOM 411 C GLN A 30 4.240 5.859 -1.358 1.00 0.00 C ATOM 412 O GLN A 30 5.469 5.796 -1.389 1.00 0.00 O ATOM 413 CB GLN A 30 2.946 4.886 -3.265 1.00 0.00 C ATOM 414 CG GLN A 30 2.455 3.614 -3.937 1.00 0.00 C ATOM 415 CD GLN A 30 2.246 3.786 -5.429 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.083 3.370 -5.916 1.00 0.00 O flip ATOM 417 NE2 GLN A 30 3.121 4.286 -6.136 1.00 0.00 N flip ATOM 0 H GLN A 30 1.337 4.410 -1.450 1.00 0.00 H new ATOM 0 HA GLN A 30 3.982 3.772 -1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.152 5.632 -3.294 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.783 5.289 -3.835 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.176 2.815 -3.765 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.518 3.303 -3.476 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.000 4.592 -5.719 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.967 4.394 -7.138 1.00 0.00 H new ATOM 426 N LYS A 31 3.583 6.933 -0.935 1.00 0.00 N ATOM 427 CA LYS A 31 4.282 8.125 -0.471 1.00 0.00 C ATOM 428 C LYS A 31 5.493 7.751 0.377 1.00 0.00 C ATOM 429 O LYS A 31 6.583 8.293 0.193 1.00 0.00 O ATOM 430 CB LYS A 31 3.335 9.015 0.338 1.00 0.00 C ATOM 431 CG LYS A 31 2.091 9.432 -0.426 1.00 0.00 C ATOM 432 CD LYS A 31 2.319 10.716 -1.205 1.00 0.00 C ATOM 433 CE LYS A 31 1.098 11.091 -2.032 1.00 0.00 C ATOM 434 NZ LYS A 31 0.071 11.796 -1.217 1.00 0.00 N ATOM 0 H LYS A 31 2.566 7.002 -0.904 1.00 0.00 H new ATOM 0 HA LYS A 31 4.629 8.675 -1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.035 8.485 1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.872 9.908 0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.800 8.636 -1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.264 9.570 0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.554 11.525 -0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.181 10.597 -1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.403 11.728 -2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.662 10.191 -2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.745 12.034 -1.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.239 11.178 -0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.478 12.669 -0.824 1.00 0.00 H new ATOM 448 N MET A 32 5.296 6.820 1.304 1.00 0.00 N ATOM 449 CA MET A 32 6.374 6.371 2.178 1.00 0.00 C ATOM 450 C MET A 32 7.532 5.801 1.365 1.00 0.00 C ATOM 451 O MET A 32 8.698 6.058 1.663 1.00 0.00 O ATOM 452 CB MET A 32 5.858 5.317 3.160 1.00 0.00 C ATOM 453 CG MET A 32 4.886 5.870 4.190 1.00 0.00 C ATOM 454 SD MET A 32 4.926 4.957 5.744 1.00 0.00 S ATOM 455 CE MET A 32 3.200 4.515 5.922 1.00 0.00 C ATOM 0 H MET A 32 4.400 6.362 1.470 1.00 0.00 H new ATOM 0 HA MET A 32 6.736 7.233 2.738 1.00 0.00 H new ATOM 0 HB2 MET A 32 5.368 4.520 2.601 1.00 0.00 H new ATOM 0 HB3 MET A 32 6.706 4.868 3.677 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.123 6.917 4.382 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.876 5.841 3.782 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.063 3.944 6.840 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.595 5.421 5.964 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.889 3.911 5.070 1.00 0.00 H new ATOM 465 N HIS A 33 7.202 5.026 0.336 1.00 0.00 N ATOM 466 CA HIS A 33 8.215 4.421 -0.521 1.00 0.00 C ATOM 467 C HIS A 33 9.009 5.491 -1.263 1.00 0.00 C ATOM 468 O HIS A 33 10.216 5.354 -1.467 1.00 0.00 O ATOM 469 CB HIS A 33 7.562 3.467 -1.522 1.00 0.00 C ATOM 470 CG HIS A 33 7.126 2.169 -0.916 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.868 1.492 0.029 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.014 1.425 -1.123 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.233 0.386 0.375 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.105 0.322 -0.309 1.00 0.00 N ATOM 0 H HIS A 33 6.241 4.803 0.076 1.00 0.00 H new ATOM 0 HA HIS A 33 8.902 3.858 0.111 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.698 3.958 -1.969 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.266 3.263 -2.329 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.767 1.797 0.403 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.206 1.656 -1.802 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.578 -0.342 1.095 1.00 0.00 H new ATOM 482 N THR A 34 8.324 6.557 -1.666 1.00 0.00 N ATOM 483 CA THR A 34 8.965 7.649 -2.388 1.00 0.00 C ATOM 484 C THR A 34 9.784 8.524 -1.446 1.00 0.00 C ATOM 485 O THR A 34 9.258 9.072 -0.476 1.00 0.00 O ATOM 486 CB THR A 34 7.929 8.526 -3.115 1.00 0.00 C ATOM 487 OG1 THR A 34 6.984 9.050 -2.174 1.00 0.00 O ATOM 488 CG2 THR A 34 7.198 7.728 -4.184 1.00 0.00 C ATOM 0 H THR A 34 7.325 6.687 -1.504 1.00 0.00 H new ATOM 0 HA THR A 34 9.627 7.195 -3.126 1.00 0.00 H new ATOM 0 HB THR A 34 8.457 9.349 -3.596 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.286 8.853 -1.263 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.472 8.369 -4.683 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.916 7.355 -4.915 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.682 6.887 -3.721 1.00 0.00 H new ATOM 496 N VAL A 35 11.074 8.653 -1.737 1.00 0.00 N ATOM 497 CA VAL A 35 11.966 9.464 -0.916 1.00 0.00 C ATOM 498 C VAL A 35 12.138 10.859 -1.506 1.00 0.00 C ATOM 499 O VAL A 35 12.115 11.858 -0.785 1.00 0.00 O ATOM 500 CB VAL A 35 13.350 8.805 -0.772 1.00 0.00 C ATOM 501 CG1 VAL A 35 14.241 9.629 0.145 1.00 0.00 C ATOM 502 CG2 VAL A 35 13.211 7.381 -0.255 1.00 0.00 C ATOM 0 H VAL A 35 11.525 8.206 -2.535 1.00 0.00 H new ATOM 0 HA VAL A 35 11.506 9.543 0.069 1.00 0.00 H new ATOM 0 HB VAL A 35 13.818 8.766 -1.755 1.00 0.00 H new ATOM 0 HG11 VAL A 35 15.215 9.148 0.235 1.00 0.00 H new ATOM 0 HG12 VAL A 35 14.367 10.628 -0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 35 13.780 9.702 1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 35 14.199 6.931 -0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 35 12.722 7.394 0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 35 12.612 6.797 -0.954 1.00 0.00 H new ATOM 512 N LYS A 36 12.310 10.922 -2.822 1.00 0.00 N ATOM 513 CA LYS A 36 12.485 12.195 -3.511 1.00 0.00 C ATOM 514 C LYS A 36 13.338 13.150 -2.682 1.00 0.00 C ATOM 515 O LYS A 36 13.108 14.359 -2.678 1.00 0.00 O ATOM 516 CB LYS A 36 11.124 12.832 -3.801 1.00 0.00 C ATOM 517 CG LYS A 36 10.400 13.314 -2.556 1.00 0.00 C ATOM 518 CD LYS A 36 9.057 13.938 -2.898 1.00 0.00 C ATOM 519 CE LYS A 36 9.227 15.302 -3.550 1.00 0.00 C ATOM 520 NZ LYS A 36 9.477 16.371 -2.544 1.00 0.00 N ATOM 0 H LYS A 36 12.332 10.106 -3.433 1.00 0.00 H new ATOM 0 HA LYS A 36 12.998 12.002 -4.453 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.264 13.674 -4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.496 12.107 -4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.250 12.477 -1.874 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.019 14.044 -2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.508 13.278 -3.570 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.460 14.038 -1.992 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.057 15.266 -4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.332 15.545 -4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.587 17.285 -3.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.674 16.423 -1.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.345 16.153 -2.014 1.00 0.00 H new ATOM 534 N SER A 37 14.326 12.599 -1.983 1.00 0.00 N ATOM 535 CA SER A 37 15.213 13.402 -1.150 1.00 0.00 C ATOM 536 C SER A 37 16.669 13.202 -1.556 1.00 0.00 C ATOM 537 O SER A 37 17.550 13.070 -0.707 1.00 0.00 O ATOM 538 CB SER A 37 15.028 13.038 0.325 1.00 0.00 C ATOM 539 OG SER A 37 15.754 13.922 1.163 1.00 0.00 O ATOM 0 H SER A 37 14.532 11.600 -1.977 1.00 0.00 H new ATOM 0 HA SER A 37 14.956 14.451 -1.294 1.00 0.00 H new ATOM 0 HB2 SER A 37 13.969 13.075 0.582 1.00 0.00 H new ATOM 0 HB3 SER A 37 15.362 12.014 0.495 1.00 0.00 H new ATOM 0 HG SER A 37 16.652 14.057 0.795 1.00 0.00 H new ATOM 545 N GLY A 38 16.915 13.182 -2.863 1.00 0.00 N ATOM 546 CA GLY A 38 18.266 12.997 -3.361 1.00 0.00 C ATOM 547 C GLY A 38 18.323 12.944 -4.874 1.00 0.00 C ATOM 548 O GLY A 38 17.301 12.996 -5.558 1.00 0.00 O ATOM 0 H GLY A 38 16.203 13.291 -3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 38 18.896 13.812 -3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.678 12.074 -2.952 1.00 0.00 H new ATOM 552 N PRO A 39 19.544 12.840 -5.421 1.00 0.00 N ATOM 553 CA PRO A 39 19.760 12.779 -6.869 1.00 0.00 C ATOM 554 C PRO A 39 19.271 11.468 -7.474 1.00 0.00 C ATOM 555 O PRO A 39 19.422 11.232 -8.673 1.00 0.00 O ATOM 556 CB PRO A 39 21.281 12.897 -7.006 1.00 0.00 C ATOM 557 CG PRO A 39 21.817 12.391 -5.712 1.00 0.00 C ATOM 558 CD PRO A 39 20.807 12.773 -4.666 1.00 0.00 C ATOM 0 HA PRO A 39 19.209 13.558 -7.396 1.00 0.00 H new ATOM 0 HB2 PRO A 39 21.650 12.307 -7.845 1.00 0.00 H new ATOM 0 HB3 PRO A 39 21.584 13.929 -7.184 1.00 0.00 H new ATOM 0 HG2 PRO A 39 21.956 11.310 -5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 39 22.790 12.831 -5.494 1.00 0.00 H new ATOM 0 HD2 PRO A 39 20.758 12.035 -3.866 1.00 0.00 H new ATOM 0 HD3 PRO A 39 21.050 13.729 -4.203 1.00 0.00 H new ATOM 566 N SER A 40 18.683 10.619 -6.637 1.00 0.00 N ATOM 567 CA SER A 40 18.174 9.330 -7.089 1.00 0.00 C ATOM 568 C SER A 40 16.725 9.134 -6.653 1.00 0.00 C ATOM 569 O SER A 40 16.420 9.127 -5.460 1.00 0.00 O ATOM 570 CB SER A 40 19.041 8.194 -6.541 1.00 0.00 C ATOM 571 OG SER A 40 18.490 6.930 -6.866 1.00 0.00 O ATOM 0 H SER A 40 18.548 10.801 -5.643 1.00 0.00 H new ATOM 0 HA SER A 40 18.213 9.314 -8.178 1.00 0.00 H new ATOM 0 HB2 SER A 40 20.048 8.271 -6.950 1.00 0.00 H new ATOM 0 HB3 SER A 40 19.129 8.289 -5.459 1.00 0.00 H new ATOM 0 HG SER A 40 19.063 6.221 -6.506 1.00 0.00 H new ATOM 577 N SER A 41 15.836 8.976 -7.628 1.00 0.00 N ATOM 578 CA SER A 41 14.418 8.784 -7.347 1.00 0.00 C ATOM 579 C SER A 41 13.932 7.444 -7.891 1.00 0.00 C ATOM 580 O SER A 41 13.208 6.714 -7.216 1.00 0.00 O ATOM 581 CB SER A 41 13.597 9.923 -7.955 1.00 0.00 C ATOM 582 OG SER A 41 13.525 9.802 -9.365 1.00 0.00 O ATOM 0 H SER A 41 16.073 8.977 -8.620 1.00 0.00 H new ATOM 0 HA SER A 41 14.284 8.787 -6.265 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.592 9.916 -7.534 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.046 10.881 -7.691 1.00 0.00 H new ATOM 0 HG SER A 41 12.994 10.540 -9.730 1.00 0.00 H new ATOM 588 N GLY A 42 14.338 7.129 -9.117 1.00 0.00 N ATOM 589 CA GLY A 42 13.935 5.878 -9.732 1.00 0.00 C ATOM 590 C GLY A 42 14.085 4.696 -8.795 1.00 0.00 C ATOM 591 O GLY A 42 15.029 4.673 -8.007 1.00 0.00 O ATOM 0 H GLY A 42 14.938 7.717 -9.695 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.896 5.953 -10.054 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.534 5.707 -10.626 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.371 -0.550 -0.699 1.00 0.00 ZN