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 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= -0.984 (180deg=-1.36) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0406 USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.0421 (180deg=-0.329) 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 23 ASN : amide:sc= -1.87! C(o=-1.9!,f=-1.2!) USER MOD Single : A 24 ASN : amide:sc= -0.0453 K(o=-0.045,f=-1.7!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.192 K(o=-0.19,f=-1.7!) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= -0.861 (180deg=-3.03!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.980 -9.828 1.970 1.00 0.00 N ATOM 2 CA GLY A 1 -1.470 -10.160 3.295 1.00 0.00 C ATOM 3 C GLY A 1 -1.358 -8.998 4.262 1.00 0.00 C ATOM 4 O GLY A 1 -0.300 -8.381 4.381 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.078 -10.655 1.346 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.532 -9.036 1.584 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.022 -9.556 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.512 -10.472 3.226 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.908 -11.009 3.685 1.00 0.00 H new ATOM 8 N SER A 2 -2.452 -8.699 4.954 1.00 0.00 N ATOM 9 CA SER A 2 -2.474 -7.599 5.912 1.00 0.00 C ATOM 10 C SER A 2 -3.773 -7.601 6.712 1.00 0.00 C ATOM 11 O SER A 2 -4.701 -8.351 6.408 1.00 0.00 O ATOM 12 CB SER A 2 -2.309 -6.261 5.188 1.00 0.00 C ATOM 13 OG SER A 2 -1.662 -5.310 6.016 1.00 0.00 O ATOM 0 H SER A 2 -3.335 -9.203 4.870 1.00 0.00 H new ATOM 0 HA SER A 2 -1.642 -7.735 6.603 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.731 -6.406 4.275 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.287 -5.883 4.889 1.00 0.00 H new ATOM 0 HG SER A 2 -1.567 -4.464 5.530 1.00 0.00 H new ATOM 19 N SER A 3 -3.831 -6.756 7.736 1.00 0.00 N ATOM 20 CA SER A 3 -5.015 -6.662 8.583 1.00 0.00 C ATOM 21 C SER A 3 -6.274 -6.485 7.740 1.00 0.00 C ATOM 22 O SER A 3 -6.554 -5.395 7.243 1.00 0.00 O ATOM 23 CB SER A 3 -4.875 -5.495 9.562 1.00 0.00 C ATOM 24 OG SER A 3 -5.848 -5.572 10.590 1.00 0.00 O ATOM 0 H SER A 3 -3.073 -6.127 7.999 1.00 0.00 H new ATOM 0 HA SER A 3 -5.104 -7.591 9.146 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.877 -5.502 10.000 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.981 -4.552 9.026 1.00 0.00 H new ATOM 0 HG SER A 3 -5.736 -4.816 11.203 1.00 0.00 H new ATOM 30 N GLY A 4 -7.030 -7.568 7.582 1.00 0.00 N ATOM 31 CA GLY A 4 -8.250 -7.513 6.799 1.00 0.00 C ATOM 32 C GLY A 4 -8.816 -8.889 6.510 1.00 0.00 C ATOM 33 O GLY A 4 -8.175 -9.902 6.788 1.00 0.00 O ATOM 0 H GLY A 4 -6.819 -8.482 7.983 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.994 -6.922 7.333 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.051 -7.000 5.858 1.00 0.00 H new ATOM 37 N SER A 5 -10.022 -8.926 5.952 1.00 0.00 N ATOM 38 CA SER A 5 -10.677 -10.188 5.631 1.00 0.00 C ATOM 39 C SER A 5 -10.534 -10.512 4.147 1.00 0.00 C ATOM 40 O SER A 5 -10.527 -11.679 3.753 1.00 0.00 O ATOM 41 CB SER A 5 -12.158 -10.130 6.011 1.00 0.00 C ATOM 42 OG SER A 5 -12.817 -9.073 5.335 1.00 0.00 O ATOM 0 H SER A 5 -10.565 -8.096 5.713 1.00 0.00 H new ATOM 0 HA SER A 5 -10.192 -10.977 6.206 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.637 -11.078 5.765 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.255 -9.994 7.088 1.00 0.00 H new ATOM 0 HG SER A 5 -13.762 -9.058 5.594 1.00 0.00 H new ATOM 48 N SER A 6 -10.420 -9.471 3.328 1.00 0.00 N ATOM 49 CA SER A 6 -10.281 -9.644 1.887 1.00 0.00 C ATOM 50 C SER A 6 -8.811 -9.745 1.492 1.00 0.00 C ATOM 51 O SER A 6 -8.038 -8.807 1.683 1.00 0.00 O ATOM 52 CB SER A 6 -10.940 -8.478 1.147 1.00 0.00 C ATOM 53 OG SER A 6 -12.348 -8.504 1.306 1.00 0.00 O ATOM 0 H SER A 6 -10.421 -8.499 3.638 1.00 0.00 H new ATOM 0 HA SER A 6 -10.780 -10.572 1.607 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.546 -7.534 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.689 -8.527 0.087 1.00 0.00 H new ATOM 0 HG SER A 6 -12.745 -7.748 0.825 1.00 0.00 H new ATOM 59 N GLY A 7 -8.431 -10.893 0.938 1.00 0.00 N ATOM 60 CA GLY A 7 -7.056 -11.098 0.524 1.00 0.00 C ATOM 61 C GLY A 7 -6.779 -10.547 -0.861 1.00 0.00 C ATOM 62 O GLY A 7 -5.834 -9.782 -1.053 1.00 0.00 O ATOM 0 H GLY A 7 -9.052 -11.684 0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.389 -10.621 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.830 -12.164 0.539 1.00 0.00 H new ATOM 66 N GLU A 8 -7.603 -10.938 -1.827 1.00 0.00 N ATOM 67 CA GLU A 8 -7.439 -10.480 -3.202 1.00 0.00 C ATOM 68 C GLU A 8 -7.948 -9.050 -3.363 1.00 0.00 C ATOM 69 O GLU A 8 -9.061 -8.725 -2.947 1.00 0.00 O ATOM 70 CB GLU A 8 -8.182 -11.409 -4.165 1.00 0.00 C ATOM 71 CG GLU A 8 -9.656 -11.573 -3.837 1.00 0.00 C ATOM 72 CD GLU A 8 -10.459 -12.103 -5.008 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.870 -12.789 -5.870 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.677 -11.833 -5.063 1.00 0.00 O ATOM 0 H GLU A 8 -8.390 -11.570 -1.684 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.375 -10.498 -3.440 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.085 -11.020 -5.179 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.704 -12.389 -4.152 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.763 -12.252 -2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.064 -10.611 -3.527 1.00 0.00 H new ATOM 81 N LYS A 9 -7.126 -8.200 -3.968 1.00 0.00 N ATOM 82 CA LYS A 9 -7.491 -6.805 -4.185 1.00 0.00 C ATOM 83 C LYS A 9 -6.908 -6.289 -5.497 1.00 0.00 C ATOM 84 O LYS A 9 -5.829 -6.695 -5.927 1.00 0.00 O ATOM 85 CB LYS A 9 -7.000 -5.941 -3.022 1.00 0.00 C ATOM 86 CG LYS A 9 -7.597 -6.331 -1.681 1.00 0.00 C ATOM 87 CD LYS A 9 -7.301 -5.289 -0.615 1.00 0.00 C ATOM 88 CE LYS A 9 -7.955 -5.647 0.711 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.440 -5.560 0.638 1.00 0.00 N ATOM 0 H LYS A 9 -6.202 -8.453 -4.317 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.578 -6.744 -4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.914 -6.011 -2.961 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.241 -4.898 -3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.675 -6.452 -1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.196 -7.296 -1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.223 -5.202 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.659 -4.315 -0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.664 -6.657 0.998 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.590 -4.977 1.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.840 -5.644 1.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.714 -4.645 0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.804 -6.330 0.042 1.00 0.00 H new ATOM 103 N PRO A 10 -7.638 -5.371 -6.149 1.00 0.00 N ATOM 104 CA PRO A 10 -7.212 -4.778 -7.420 1.00 0.00 C ATOM 105 C PRO A 10 -6.013 -3.850 -7.253 1.00 0.00 C ATOM 106 O PRO A 10 -5.248 -3.634 -8.193 1.00 0.00 O ATOM 107 CB PRO A 10 -8.442 -3.986 -7.872 1.00 0.00 C ATOM 108 CG PRO A 10 -9.176 -3.675 -6.613 1.00 0.00 C ATOM 109 CD PRO A 10 -8.934 -4.841 -5.694 1.00 0.00 C ATOM 0 HA PRO A 10 -6.889 -5.535 -8.135 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.155 -3.076 -8.398 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.059 -4.569 -8.556 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.815 -2.747 -6.170 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.241 -3.543 -6.804 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.896 -4.529 -4.650 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.724 -5.587 -5.775 1.00 0.00 H new ATOM 117 N TYR A 11 -5.856 -3.304 -6.053 1.00 0.00 N ATOM 118 CA TYR A 11 -4.751 -2.397 -5.764 1.00 0.00 C ATOM 119 C TYR A 11 -3.603 -3.137 -5.083 1.00 0.00 C ATOM 120 O TYR A 11 -3.768 -3.701 -4.002 1.00 0.00 O ATOM 121 CB TYR A 11 -5.227 -1.245 -4.878 1.00 0.00 C ATOM 122 CG TYR A 11 -6.370 -0.455 -5.474 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.159 0.416 -6.536 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.661 -0.579 -4.975 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.200 1.140 -7.084 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.708 0.141 -5.517 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.473 0.999 -6.571 1.00 0.00 C ATOM 128 OH TYR A 11 -9.513 1.718 -7.113 1.00 0.00 O ATOM 0 H TYR A 11 -6.480 -3.473 -5.264 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.389 -1.993 -6.710 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.537 -1.645 -3.912 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.390 -0.572 -4.691 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.164 0.529 -6.940 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.849 -1.250 -4.150 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.018 1.813 -7.909 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.705 0.033 -5.117 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.342 1.502 -6.638 1.00 0.00 H new ATOM 138 N SER A 12 -2.439 -3.129 -5.726 1.00 0.00 N ATOM 139 CA SER A 12 -1.264 -3.801 -5.185 1.00 0.00 C ATOM 140 C SER A 12 -0.020 -2.932 -5.344 1.00 0.00 C ATOM 141 O SER A 12 0.093 -2.156 -6.294 1.00 0.00 O ATOM 142 CB SER A 12 -1.052 -5.146 -5.883 1.00 0.00 C ATOM 143 OG SER A 12 -2.013 -6.097 -5.459 1.00 0.00 O ATOM 0 H SER A 12 -2.285 -2.665 -6.621 1.00 0.00 H new ATOM 0 HA SER A 12 -1.433 -3.974 -4.122 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.119 -5.013 -6.963 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.050 -5.517 -5.669 1.00 0.00 H new ATOM 0 HG SER A 12 -1.857 -6.947 -5.921 1.00 0.00 H new ATOM 149 N CYS A 13 0.913 -3.068 -4.407 1.00 0.00 N ATOM 150 CA CYS A 13 2.149 -2.296 -4.441 1.00 0.00 C ATOM 151 C CYS A 13 3.271 -3.094 -5.098 1.00 0.00 C ATOM 152 O CYS A 13 3.569 -4.217 -4.690 1.00 0.00 O ATOM 153 CB CYS A 13 2.559 -1.889 -3.024 1.00 0.00 C ATOM 154 SG CYS A 13 3.855 -0.610 -2.964 1.00 0.00 S ATOM 0 H CYS A 13 0.836 -3.706 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 13 1.972 -1.398 -5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.679 -1.525 -2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.910 -2.772 -2.491 1.00 0.00 H new ATOM 159 N ALA A 14 3.891 -2.507 -6.116 1.00 0.00 N ATOM 160 CA ALA A 14 4.981 -3.162 -6.828 1.00 0.00 C ATOM 161 C ALA A 14 6.320 -2.894 -6.147 1.00 0.00 C ATOM 162 O ALA A 14 7.358 -2.834 -6.804 1.00 0.00 O ATOM 163 CB ALA A 14 5.021 -2.696 -8.276 1.00 0.00 C ATOM 0 H ALA A 14 3.657 -1.578 -6.466 1.00 0.00 H new ATOM 0 HA ALA A 14 4.801 -4.237 -6.809 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.840 -3.193 -8.796 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.078 -2.943 -8.764 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.174 -1.617 -8.307 1.00 0.00 H new ATOM 169 N GLU A 15 6.286 -2.735 -4.828 1.00 0.00 N ATOM 170 CA GLU A 15 7.497 -2.473 -4.060 1.00 0.00 C ATOM 171 C GLU A 15 7.624 -3.448 -2.893 1.00 0.00 C ATOM 172 O GLU A 15 8.650 -4.110 -2.731 1.00 0.00 O ATOM 173 CB GLU A 15 7.496 -1.034 -3.538 1.00 0.00 C ATOM 174 CG GLU A 15 7.826 -0.001 -4.602 1.00 0.00 C ATOM 175 CD GLU A 15 6.674 0.241 -5.557 1.00 0.00 C ATOM 176 OE1 GLU A 15 5.528 0.384 -5.082 1.00 0.00 O ATOM 177 OE2 GLU A 15 6.919 0.288 -6.781 1.00 0.00 O ATOM 0 H GLU A 15 5.434 -2.783 -4.269 1.00 0.00 H new ATOM 0 HA GLU A 15 8.352 -2.612 -4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.516 -0.810 -3.117 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.218 -0.950 -2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.097 0.938 -4.120 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.698 -0.332 -5.167 1.00 0.00 H new ATOM 184 N CYS A 16 6.574 -3.532 -2.083 1.00 0.00 N ATOM 185 CA CYS A 16 6.566 -4.425 -0.930 1.00 0.00 C ATOM 186 C CYS A 16 5.558 -5.554 -1.124 1.00 0.00 C ATOM 187 O CYS A 16 5.435 -6.443 -0.281 1.00 0.00 O ATOM 188 CB CYS A 16 6.236 -3.644 0.343 1.00 0.00 C ATOM 189 SG CYS A 16 4.721 -2.640 0.229 1.00 0.00 S ATOM 0 H CYS A 16 5.717 -2.992 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 16 7.560 -4.862 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.132 -4.346 1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.075 -2.990 0.583 1.00 0.00 H new ATOM 194 N LYS A 17 4.838 -5.512 -2.240 1.00 0.00 N ATOM 195 CA LYS A 17 3.842 -6.531 -2.547 1.00 0.00 C ATOM 196 C LYS A 17 2.675 -6.463 -1.567 1.00 0.00 C ATOM 197 O LYS A 17 2.239 -7.484 -1.037 1.00 0.00 O ATOM 198 CB LYS A 17 4.476 -7.923 -2.507 1.00 0.00 C ATOM 199 CG LYS A 17 5.713 -8.053 -3.378 1.00 0.00 C ATOM 200 CD LYS A 17 5.358 -8.045 -4.855 1.00 0.00 C ATOM 201 CE LYS A 17 4.795 -9.386 -5.300 1.00 0.00 C ATOM 202 NZ LYS A 17 5.824 -10.462 -5.258 1.00 0.00 N ATOM 0 H LYS A 17 4.926 -4.782 -2.947 1.00 0.00 H new ATOM 0 HA LYS A 17 3.462 -6.341 -3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.740 -8.163 -1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.738 -8.659 -2.827 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.398 -7.233 -3.163 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.236 -8.978 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.628 -7.260 -5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.245 -7.809 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.958 -9.659 -4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.404 -9.297 -6.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.526 -11.251 -5.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.732 -10.087 -5.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.933 -10.800 -4.281 1.00 0.00 H new ATOM 216 N GLU A 18 2.174 -5.254 -1.332 1.00 0.00 N ATOM 217 CA GLU A 18 1.057 -5.056 -0.416 1.00 0.00 C ATOM 218 C GLU A 18 -0.241 -4.820 -1.183 1.00 0.00 C ATOM 219 O GLU A 18 -0.224 -4.476 -2.366 1.00 0.00 O ATOM 220 CB GLU A 18 1.335 -3.872 0.513 1.00 0.00 C ATOM 221 CG GLU A 18 0.711 -4.020 1.890 1.00 0.00 C ATOM 222 CD GLU A 18 1.512 -4.931 2.800 1.00 0.00 C ATOM 223 OE1 GLU A 18 2.298 -5.749 2.278 1.00 0.00 O ATOM 224 OE2 GLU A 18 1.353 -4.826 4.034 1.00 0.00 O ATOM 0 H GLU A 18 2.524 -4.398 -1.763 1.00 0.00 H new ATOM 0 HA GLU A 18 0.946 -5.961 0.182 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.413 -3.752 0.623 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.959 -2.960 0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.624 -3.037 2.352 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.300 -4.414 1.786 1.00 0.00 H new ATOM 231 N THR A 19 -1.367 -5.007 -0.502 1.00 0.00 N ATOM 232 CA THR A 19 -2.674 -4.817 -1.118 1.00 0.00 C ATOM 233 C THR A 19 -3.487 -3.767 -0.370 1.00 0.00 C ATOM 234 O THR A 19 -3.253 -3.512 0.812 1.00 0.00 O ATOM 235 CB THR A 19 -3.472 -6.134 -1.160 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.400 -6.791 0.111 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.937 -7.057 -2.244 1.00 0.00 C ATOM 0 H THR A 19 -1.400 -5.290 0.477 1.00 0.00 H new ATOM 0 HA THR A 19 -2.496 -4.476 -2.138 1.00 0.00 H new ATOM 0 HB THR A 19 -4.511 -5.896 -1.388 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.911 -7.626 0.077 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.516 -7.980 -2.254 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.020 -6.566 -3.214 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.891 -7.287 -2.042 1.00 0.00 H new ATOM 245 N PHE A 20 -4.443 -3.160 -1.065 1.00 0.00 N ATOM 246 CA PHE A 20 -5.291 -2.136 -0.466 1.00 0.00 C ATOM 247 C PHE A 20 -6.704 -2.195 -1.041 1.00 0.00 C ATOM 248 O PHE A 20 -6.888 -2.350 -2.248 1.00 0.00 O ATOM 249 CB PHE A 20 -4.692 -0.748 -0.697 1.00 0.00 C ATOM 250 CG PHE A 20 -3.270 -0.624 -0.230 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.222 -1.034 -1.039 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.980 -0.097 1.018 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.913 -0.921 -0.611 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.672 0.019 1.452 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.638 -0.393 0.635 1.00 0.00 C ATOM 0 H PHE A 20 -4.650 -3.359 -2.044 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.345 -2.326 0.606 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.739 -0.513 -1.760 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.302 -0.007 -0.180 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.431 -1.447 -2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.786 0.227 1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.105 -1.245 -1.251 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.460 0.431 2.428 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.385 -0.302 0.970 1.00 0.00 H new ATOM 265 N SER A 21 -7.698 -2.071 -0.167 1.00 0.00 N ATOM 266 CA SER A 21 -9.094 -2.114 -0.587 1.00 0.00 C ATOM 267 C SER A 21 -9.380 -1.041 -1.632 1.00 0.00 C ATOM 268 O SER A 21 -9.945 -1.323 -2.689 1.00 0.00 O ATOM 269 CB SER A 21 -10.016 -1.927 0.619 1.00 0.00 C ATOM 270 OG SER A 21 -11.376 -1.897 0.221 1.00 0.00 O ATOM 0 H SER A 21 -7.563 -1.940 0.835 1.00 0.00 H new ATOM 0 HA SER A 21 -9.284 -3.090 -1.033 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.860 -2.738 1.330 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.764 -1.000 1.133 1.00 0.00 H new ATOM 0 HG SER A 21 -11.945 -1.778 1.010 1.00 0.00 H new ATOM 276 N ASP A 22 -8.987 0.191 -1.329 1.00 0.00 N ATOM 277 CA ASP A 22 -9.200 1.308 -2.242 1.00 0.00 C ATOM 278 C ASP A 22 -7.869 1.862 -2.743 1.00 0.00 C ATOM 279 O ASP A 22 -6.803 1.430 -2.308 1.00 0.00 O ATOM 280 CB ASP A 22 -9.999 2.414 -1.551 1.00 0.00 C ATOM 281 CG ASP A 22 -10.852 3.205 -2.523 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.455 2.586 -3.424 1.00 0.00 O ATOM 283 OD2 ASP A 22 -10.917 4.444 -2.382 1.00 0.00 O ATOM 0 H ASP A 22 -8.519 0.442 -0.458 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.766 0.942 -3.098 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.639 1.973 -0.787 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.313 3.090 -1.041 1.00 0.00 H new ATOM 288 N ASN A 23 -7.941 2.820 -3.661 1.00 0.00 N ATOM 289 CA ASN A 23 -6.742 3.432 -4.222 1.00 0.00 C ATOM 290 C ASN A 23 -6.163 4.471 -3.267 1.00 0.00 C ATOM 291 O ASN A 23 -4.956 4.510 -3.033 1.00 0.00 O ATOM 292 CB ASN A 23 -7.060 4.083 -5.570 1.00 0.00 C ATOM 293 CG ASN A 23 -7.527 5.518 -5.424 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.726 5.788 -5.351 1.00 0.00 O ATOM 295 ND2 ASN A 23 -6.579 6.447 -5.380 1.00 0.00 N ATOM 0 H ASN A 23 -8.816 3.189 -4.032 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.000 2.648 -4.370 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.172 4.055 -6.202 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.831 3.503 -6.078 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.833 7.430 -5.282 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.597 6.177 -5.444 1.00 0.00 H new ATOM 302 N ASN A 24 -7.034 5.312 -2.718 1.00 0.00 N ATOM 303 CA ASN A 24 -6.610 6.352 -1.788 1.00 0.00 C ATOM 304 C ASN A 24 -5.528 5.832 -0.846 1.00 0.00 C ATOM 305 O ASN A 24 -4.479 6.455 -0.685 1.00 0.00 O ATOM 306 CB ASN A 24 -7.805 6.861 -0.979 1.00 0.00 C ATOM 307 CG ASN A 24 -8.682 7.807 -1.776 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.317 8.237 -2.871 1.00 0.00 O ATOM 309 ND2 ASN A 24 -9.846 8.137 -1.229 1.00 0.00 N ATOM 0 H ASN A 24 -8.037 5.293 -2.901 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.196 7.176 -2.369 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.401 6.012 -0.644 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.445 7.370 -0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.478 8.770 -1.718 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.108 7.757 -0.319 1.00 0.00 H new ATOM 316 N ARG A 25 -5.792 4.685 -0.228 1.00 0.00 N ATOM 317 CA ARG A 25 -4.842 4.081 0.698 1.00 0.00 C ATOM 318 C ARG A 25 -3.525 3.763 -0.004 1.00 0.00 C ATOM 319 O ARG A 25 -2.447 3.952 0.560 1.00 0.00 O ATOM 320 CB ARG A 25 -5.430 2.806 1.305 1.00 0.00 C ATOM 321 CG ARG A 25 -6.365 3.063 2.476 1.00 0.00 C ATOM 322 CD ARG A 25 -7.435 1.988 2.580 1.00 0.00 C ATOM 323 NE ARG A 25 -8.068 1.972 3.897 1.00 0.00 N ATOM 324 CZ ARG A 25 -7.559 1.340 4.949 1.00 0.00 C ATOM 325 NH1 ARG A 25 -6.417 0.676 4.839 1.00 0.00 N ATOM 326 NH2 ARG A 25 -8.194 1.371 6.114 1.00 0.00 N ATOM 0 H ARG A 25 -6.655 4.156 -0.352 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.644 4.797 1.495 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.972 2.262 0.531 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.615 2.162 1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.790 3.097 3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.838 4.038 2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.193 2.156 1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.990 1.013 2.379 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.948 2.473 4.015 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.927 0.649 3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.029 0.192 5.648 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.073 1.880 6.202 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.803 0.886 6.921 1.00 0.00 H new ATOM 340 N LEU A 26 -3.621 3.277 -1.237 1.00 0.00 N ATOM 341 CA LEU A 26 -2.438 2.932 -2.017 1.00 0.00 C ATOM 342 C LEU A 26 -1.577 4.164 -2.276 1.00 0.00 C ATOM 343 O LEU A 26 -0.368 4.150 -2.042 1.00 0.00 O ATOM 344 CB LEU A 26 -2.847 2.294 -3.346 1.00 0.00 C ATOM 345 CG LEU A 26 -1.703 1.886 -4.275 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.035 0.616 -3.772 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.213 1.695 -5.696 1.00 0.00 C ATOM 0 H LEU A 26 -4.506 3.113 -1.718 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.851 2.216 -1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.447 1.410 -3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.490 2.994 -3.880 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.962 2.685 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.223 0.341 -4.445 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.635 0.787 -2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.767 -0.191 -3.737 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.386 1.405 -6.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.974 0.915 -5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.645 2.629 -6.056 1.00 0.00 H new ATOM 359 N VAL A 27 -2.208 5.230 -2.757 1.00 0.00 N ATOM 360 CA VAL A 27 -1.501 6.473 -3.044 1.00 0.00 C ATOM 361 C VAL A 27 -0.707 6.946 -1.832 1.00 0.00 C ATOM 362 O VAL A 27 0.495 7.195 -1.924 1.00 0.00 O ATOM 363 CB VAL A 27 -2.474 7.587 -3.473 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.723 8.884 -3.727 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.257 7.164 -4.707 1.00 0.00 C ATOM 0 H VAL A 27 -3.208 5.258 -2.956 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.815 6.264 -3.865 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.182 7.759 -2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.427 9.659 -4.029 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.212 9.193 -2.815 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.990 8.731 -4.519 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.940 7.963 -4.996 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.566 6.963 -5.525 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.827 6.262 -4.485 1.00 0.00 H new ATOM 375 N GLN A 28 -1.387 7.066 -0.696 1.00 0.00 N ATOM 376 CA GLN A 28 -0.744 7.510 0.535 1.00 0.00 C ATOM 377 C GLN A 28 0.427 6.602 0.895 1.00 0.00 C ATOM 378 O GLN A 28 1.472 7.069 1.348 1.00 0.00 O ATOM 379 CB GLN A 28 -1.756 7.537 1.682 1.00 0.00 C ATOM 380 CG GLN A 28 -2.679 8.744 1.651 1.00 0.00 C ATOM 381 CD GLN A 28 -3.981 8.503 2.389 1.00 0.00 C ATOM 382 OE1 GLN A 28 -3.986 8.021 3.522 1.00 0.00 O ATOM 383 NE2 GLN A 28 -5.095 8.838 1.749 1.00 0.00 N ATOM 0 H GLN A 28 -2.382 6.862 -0.603 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.362 8.518 0.373 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.358 6.629 1.646 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.218 7.526 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.168 9.599 2.094 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.896 9.004 0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.044 9.235 0.811 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.001 8.699 2.196 1.00 0.00 H new ATOM 392 N HIS A 29 0.245 5.301 0.692 1.00 0.00 N ATOM 393 CA HIS A 29 1.287 4.326 0.996 1.00 0.00 C ATOM 394 C HIS A 29 2.495 4.521 0.084 1.00 0.00 C ATOM 395 O HIS A 29 3.610 4.745 0.556 1.00 0.00 O ATOM 396 CB HIS A 29 0.745 2.905 0.846 1.00 0.00 C ATOM 397 CG HIS A 29 1.809 1.851 0.882 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.172 1.188 2.035 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.588 1.345 -0.102 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.130 0.321 1.759 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.400 0.397 0.468 1.00 0.00 N ATOM 0 H HIS A 29 -0.614 4.897 0.318 1.00 0.00 H new ATOM 0 HA HIS A 29 1.603 4.479 2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.027 2.713 1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.202 2.830 -0.096 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.765 1.343 2.957 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.573 1.634 -1.143 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.610 -0.337 2.468 1.00 0.00 H new ATOM 409 N GLN A 30 2.265 4.433 -1.222 1.00 0.00 N ATOM 410 CA GLN A 30 3.335 4.599 -2.198 1.00 0.00 C ATOM 411 C GLN A 30 4.228 5.780 -1.832 1.00 0.00 C ATOM 412 O GLN A 30 5.429 5.771 -2.102 1.00 0.00 O ATOM 413 CB GLN A 30 2.751 4.799 -3.597 1.00 0.00 C ATOM 414 CG GLN A 30 2.173 3.531 -4.203 1.00 0.00 C ATOM 415 CD GLN A 30 2.099 3.587 -5.716 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.896 4.268 -6.363 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.141 2.869 -6.290 1.00 0.00 N ATOM 0 H GLN A 30 1.348 4.248 -1.628 1.00 0.00 H new ATOM 0 HA GLN A 30 3.942 3.694 -2.192 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.970 5.558 -3.550 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.530 5.184 -4.255 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.784 2.679 -3.904 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.174 3.363 -3.800 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.502 2.319 -5.716 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.044 2.867 -7.305 1.00 0.00 H new ATOM 426 N LYS A 31 3.633 6.797 -1.217 1.00 0.00 N ATOM 427 CA LYS A 31 4.374 7.986 -0.813 1.00 0.00 C ATOM 428 C LYS A 31 5.391 7.651 0.273 1.00 0.00 C ATOM 429 O LYS A 31 6.520 8.139 0.250 1.00 0.00 O ATOM 430 CB LYS A 31 3.411 9.064 -0.311 1.00 0.00 C ATOM 431 CG LYS A 31 2.676 9.791 -1.424 1.00 0.00 C ATOM 432 CD LYS A 31 1.510 10.602 -0.886 1.00 0.00 C ATOM 433 CE LYS A 31 1.988 11.765 -0.029 1.00 0.00 C ATOM 434 NZ LYS A 31 2.336 11.330 1.352 1.00 0.00 N ATOM 0 H LYS A 31 2.639 6.821 -0.988 1.00 0.00 H new ATOM 0 HA LYS A 31 4.911 8.363 -1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.681 8.605 0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.969 9.791 0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.368 10.451 -1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.311 9.068 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.915 10.981 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.859 9.957 -0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.859 12.226 -0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.210 12.527 0.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.878 11.961 2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.006 10.355 1.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.367 11.369 1.479 1.00 0.00 H new ATOM 448 N MET A 32 4.982 6.815 1.222 1.00 0.00 N ATOM 449 CA MET A 32 5.860 6.413 2.315 1.00 0.00 C ATOM 450 C MET A 32 7.147 5.795 1.779 1.00 0.00 C ATOM 451 O MET A 32 8.205 5.903 2.401 1.00 0.00 O ATOM 452 CB MET A 32 5.145 5.418 3.232 1.00 0.00 C ATOM 453 CG MET A 32 4.026 6.041 4.050 1.00 0.00 C ATOM 454 SD MET A 32 4.635 6.935 5.492 1.00 0.00 S ATOM 455 CE MET A 32 3.375 6.529 6.699 1.00 0.00 C ATOM 0 H MET A 32 4.049 6.403 1.256 1.00 0.00 H new ATOM 0 HA MET A 32 6.117 7.304 2.888 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.735 4.609 2.627 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.874 4.972 3.909 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.456 6.723 3.419 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.340 5.259 4.375 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.612 7.010 7.648 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.406 6.881 6.346 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.340 5.449 6.839 1.00 0.00 H new ATOM 465 N HIS A 33 7.051 5.146 0.623 1.00 0.00 N ATOM 466 CA HIS A 33 8.208 4.510 0.004 1.00 0.00 C ATOM 467 C HIS A 33 9.234 5.553 -0.428 1.00 0.00 C ATOM 468 O HIS A 33 10.430 5.269 -0.507 1.00 0.00 O ATOM 469 CB HIS A 33 7.775 3.674 -1.200 1.00 0.00 C ATOM 470 CG HIS A 33 7.334 2.289 -0.841 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.199 1.322 -0.374 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.111 1.711 -0.880 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.527 0.208 -0.144 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.258 0.417 -0.442 1.00 0.00 N ATOM 0 H HIS A 33 6.183 5.047 0.096 1.00 0.00 H new ATOM 0 HA HIS A 33 8.670 3.855 0.743 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.959 4.185 -1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.604 3.611 -1.905 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.201 1.447 -0.229 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.191 2.180 -1.196 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.945 -0.717 0.225 1.00 0.00 H new ATOM 482 N THR A 34 8.759 6.763 -0.709 1.00 0.00 N ATOM 483 CA THR A 34 9.634 7.848 -1.135 1.00 0.00 C ATOM 484 C THR A 34 10.886 7.918 -0.267 1.00 0.00 C ATOM 485 O THR A 34 10.882 7.476 0.882 1.00 0.00 O ATOM 486 CB THR A 34 8.910 9.206 -1.084 1.00 0.00 C ATOM 487 OG1 THR A 34 9.525 10.124 -1.996 1.00 0.00 O ATOM 488 CG2 THR A 34 8.943 9.784 0.323 1.00 0.00 C ATOM 0 H THR A 34 7.773 7.016 -0.649 1.00 0.00 H new ATOM 0 HA THR A 34 9.921 7.637 -2.165 1.00 0.00 H new ATOM 0 HB THR A 34 7.870 9.049 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.058 10.985 -1.959 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.426 10.743 0.335 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.449 9.097 1.010 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.978 9.926 0.634 1.00 0.00 H new ATOM 496 N VAL A 35 11.955 8.478 -0.823 1.00 0.00 N ATOM 497 CA VAL A 35 13.214 8.608 -0.099 1.00 0.00 C ATOM 498 C VAL A 35 13.942 9.890 -0.488 1.00 0.00 C ATOM 499 O VAL A 35 14.499 9.994 -1.581 1.00 0.00 O ATOM 500 CB VAL A 35 14.139 7.406 -0.361 1.00 0.00 C ATOM 501 CG1 VAL A 35 15.469 7.589 0.354 1.00 0.00 C ATOM 502 CG2 VAL A 35 13.466 6.111 0.070 1.00 0.00 C ATOM 0 H VAL A 35 11.975 8.849 -1.773 1.00 0.00 H new ATOM 0 HA VAL A 35 12.967 8.642 0.962 1.00 0.00 H new ATOM 0 HB VAL A 35 14.335 7.348 -1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 35 16.109 6.729 0.157 1.00 0.00 H new ATOM 0 HG12 VAL A 35 15.955 8.495 -0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 35 15.297 7.675 1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 35 14.135 5.272 -0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 35 13.238 6.156 1.135 1.00 0.00 H new ATOM 0 HG23 VAL A 35 12.543 5.976 -0.493 1.00 0.00 H new ATOM 512 N LYS A 36 13.933 10.866 0.414 1.00 0.00 N ATOM 513 CA LYS A 36 14.594 12.142 0.168 1.00 0.00 C ATOM 514 C LYS A 36 15.456 12.547 1.359 1.00 0.00 C ATOM 515 O LYS A 36 15.001 13.262 2.252 1.00 0.00 O ATOM 516 CB LYS A 36 13.557 13.230 -0.118 1.00 0.00 C ATOM 517 CG LYS A 36 12.870 13.076 -1.464 1.00 0.00 C ATOM 518 CD LYS A 36 13.800 13.442 -2.609 1.00 0.00 C ATOM 519 CE LYS A 36 13.128 13.239 -3.959 1.00 0.00 C ATOM 520 NZ LYS A 36 14.099 13.342 -5.083 1.00 0.00 N ATOM 0 H LYS A 36 13.475 10.797 1.323 1.00 0.00 H new ATOM 0 HA LYS A 36 15.240 12.026 -0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.803 13.217 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.044 14.204 -0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.530 12.047 -1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.984 13.710 -1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 36 14.111 14.482 -2.509 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.702 12.833 -2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.648 12.261 -3.982 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.342 13.983 -4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.602 13.198 -5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.539 14.284 -5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.835 12.616 -4.973 1.00 0.00 H new ATOM 534 N SER A 37 16.703 12.087 1.366 1.00 0.00 N ATOM 535 CA SER A 37 17.628 12.400 2.449 1.00 0.00 C ATOM 536 C SER A 37 18.149 13.829 2.322 1.00 0.00 C ATOM 537 O SER A 37 18.144 14.591 3.287 1.00 0.00 O ATOM 538 CB SER A 37 18.799 11.416 2.449 1.00 0.00 C ATOM 539 OG SER A 37 19.796 11.810 3.375 1.00 0.00 O ATOM 0 H SER A 37 17.096 11.496 0.634 1.00 0.00 H new ATOM 0 HA SER A 37 17.088 12.311 3.392 1.00 0.00 H new ATOM 0 HB2 SER A 37 18.439 10.418 2.700 1.00 0.00 H new ATOM 0 HB3 SER A 37 19.229 11.358 1.449 1.00 0.00 H new ATOM 0 HG SER A 37 20.533 11.164 3.357 1.00 0.00 H new ATOM 545 N GLY A 38 18.600 14.183 1.122 1.00 0.00 N ATOM 546 CA GLY A 38 19.119 15.518 0.890 1.00 0.00 C ATOM 547 C GLY A 38 19.401 15.783 -0.576 1.00 0.00 C ATOM 548 O GLY A 38 19.832 14.900 -1.317 1.00 0.00 O ATOM 0 H GLY A 38 18.615 13.569 0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 38 18.402 16.252 1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.036 15.653 1.464 1.00 0.00 H new ATOM 552 N PRO A 39 19.152 17.026 -1.014 1.00 0.00 N ATOM 553 CA PRO A 39 19.374 17.434 -2.405 1.00 0.00 C ATOM 554 C PRO A 39 20.855 17.499 -2.761 1.00 0.00 C ATOM 555 O PRO A 39 21.232 17.327 -3.920 1.00 0.00 O ATOM 556 CB PRO A 39 18.747 18.829 -2.470 1.00 0.00 C ATOM 557 CG PRO A 39 18.804 19.335 -1.070 1.00 0.00 C ATOM 558 CD PRO A 39 18.637 18.130 -0.186 1.00 0.00 C ATOM 0 HA PRO A 39 18.943 16.724 -3.111 1.00 0.00 H new ATOM 0 HB2 PRO A 39 19.298 19.480 -3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 39 17.720 18.785 -2.834 1.00 0.00 H new ATOM 0 HG2 PRO A 39 19.753 19.834 -0.874 1.00 0.00 H new ATOM 0 HG3 PRO A 39 18.016 20.065 -0.887 1.00 0.00 H new ATOM 0 HD2 PRO A 39 19.199 18.232 0.743 1.00 0.00 H new ATOM 0 HD3 PRO A 39 17.594 17.974 0.088 1.00 0.00 H new ATOM 566 N SER A 40 21.690 17.747 -1.758 1.00 0.00 N ATOM 567 CA SER A 40 23.131 17.837 -1.966 1.00 0.00 C ATOM 568 C SER A 40 23.747 16.449 -2.106 1.00 0.00 C ATOM 569 O SER A 40 23.938 15.740 -1.118 1.00 0.00 O ATOM 570 CB SER A 40 23.789 18.586 -0.806 1.00 0.00 C ATOM 571 OG SER A 40 25.027 19.152 -1.202 1.00 0.00 O ATOM 0 H SER A 40 21.394 17.889 -0.792 1.00 0.00 H new ATOM 0 HA SER A 40 23.307 18.388 -2.890 1.00 0.00 H new ATOM 0 HB2 SER A 40 23.123 19.372 -0.452 1.00 0.00 H new ATOM 0 HB3 SER A 40 23.948 17.903 0.029 1.00 0.00 H new ATOM 0 HG SER A 40 25.427 19.627 -0.444 1.00 0.00 H new ATOM 577 N SER A 41 24.058 16.068 -3.341 1.00 0.00 N ATOM 578 CA SER A 41 24.650 14.763 -3.612 1.00 0.00 C ATOM 579 C SER A 41 26.070 14.912 -4.149 1.00 0.00 C ATOM 580 O SER A 41 26.287 15.502 -5.206 1.00 0.00 O ATOM 581 CB SER A 41 23.792 13.988 -4.614 1.00 0.00 C ATOM 582 OG SER A 41 24.178 12.626 -4.670 1.00 0.00 O ATOM 0 H SER A 41 23.910 16.644 -4.169 1.00 0.00 H new ATOM 0 HA SER A 41 24.691 14.208 -2.675 1.00 0.00 H new ATOM 0 HB2 SER A 41 22.742 14.060 -4.331 1.00 0.00 H new ATOM 0 HB3 SER A 41 23.887 14.437 -5.603 1.00 0.00 H new ATOM 0 HG SER A 41 23.614 12.152 -5.316 1.00 0.00 H new ATOM 588 N GLY A 42 27.035 14.371 -3.411 1.00 0.00 N ATOM 589 CA GLY A 42 28.423 14.454 -3.828 1.00 0.00 C ATOM 590 C GLY A 42 28.841 15.870 -4.173 1.00 0.00 C ATOM 591 O GLY A 42 29.026 16.170 -5.351 1.00 0.00 O ATOM 0 H GLY A 42 26.880 13.877 -2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 42 29.062 14.074 -3.031 1.00 0.00 H new ATOM 0 HA3 GLY A 42 28.578 13.811 -4.695 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.701 -0.690 -0.766 1.00 0.00 ZN