USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 326 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+ -121:sc= 0.0804 (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 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= 1.23 (180deg=-0.343) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 17:sc= 0.0294 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.282 X(o=-0.28,f=-0.2) USER MOD Single : A 36 THR OG1 : rot -53:sc= 0.757 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 14.630 -20.204 4.460 1.00 0.00 N ATOM 2 CA GLY A 1 13.726 -20.242 3.325 1.00 0.00 C ATOM 3 C GLY A 1 13.334 -18.857 2.850 1.00 0.00 C ATOM 4 O GLY A 1 13.697 -17.856 3.467 1.00 0.00 O ATOM 0 H1 GLY A 1 15.515 -20.693 4.216 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.838 -19.215 4.705 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.186 -20.677 5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.199 -20.783 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.828 -20.797 3.598 1.00 0.00 H new ATOM 8 N SER A 2 12.591 -18.799 1.749 1.00 0.00 N ATOM 9 CA SER A 2 12.153 -17.526 1.188 1.00 0.00 C ATOM 10 C SER A 2 10.632 -17.417 1.213 1.00 0.00 C ATOM 11 O SER A 2 10.016 -16.956 0.251 1.00 0.00 O ATOM 12 CB SER A 2 12.664 -17.374 -0.246 1.00 0.00 C ATOM 13 OG SER A 2 14.023 -16.973 -0.263 1.00 0.00 O ATOM 0 H SER A 2 12.280 -19.619 1.228 1.00 0.00 H new ATOM 0 HA SER A 2 12.567 -16.725 1.800 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.554 -18.320 -0.777 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.058 -16.639 -0.775 1.00 0.00 H new ATOM 0 HG SER A 2 14.326 -16.885 -1.191 1.00 0.00 H new ATOM 19 N SER A 3 10.031 -17.843 2.319 1.00 0.00 N ATOM 20 CA SER A 3 8.582 -17.796 2.469 1.00 0.00 C ATOM 21 C SER A 3 8.074 -16.359 2.404 1.00 0.00 C ATOM 22 O SER A 3 8.837 -15.411 2.583 1.00 0.00 O ATOM 23 CB SER A 3 8.164 -18.437 3.794 1.00 0.00 C ATOM 24 OG SER A 3 8.432 -19.829 3.794 1.00 0.00 O ATOM 0 H SER A 3 10.526 -18.225 3.125 1.00 0.00 H new ATOM 0 HA SER A 3 8.139 -18.357 1.646 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.698 -17.961 4.616 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.101 -18.268 3.964 1.00 0.00 H new ATOM 0 HG SER A 3 8.158 -20.215 4.652 1.00 0.00 H new ATOM 30 N GLY A 4 6.779 -16.206 2.146 1.00 0.00 N ATOM 31 CA GLY A 4 6.191 -14.882 2.061 1.00 0.00 C ATOM 32 C GLY A 4 4.917 -14.761 2.875 1.00 0.00 C ATOM 33 O GLY A 4 4.379 -15.760 3.350 1.00 0.00 O ATOM 0 H GLY A 4 6.127 -16.975 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.913 -14.144 2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.976 -14.649 1.018 1.00 0.00 H new ATOM 37 N SER A 5 4.436 -13.532 3.037 1.00 0.00 N ATOM 38 CA SER A 5 3.221 -13.283 3.804 1.00 0.00 C ATOM 39 C SER A 5 1.986 -13.722 3.023 1.00 0.00 C ATOM 40 O SER A 5 1.681 -13.175 1.964 1.00 0.00 O ATOM 41 CB SER A 5 3.113 -11.799 4.159 1.00 0.00 C ATOM 42 OG SER A 5 2.325 -11.609 5.322 1.00 0.00 O ATOM 0 H SER A 5 4.869 -12.694 2.648 1.00 0.00 H new ATOM 0 HA SER A 5 3.274 -13.867 4.723 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.109 -11.387 4.319 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.673 -11.253 3.324 1.00 0.00 H new ATOM 0 HG SER A 5 2.273 -10.653 5.529 1.00 0.00 H new ATOM 48 N SER A 6 1.280 -14.714 3.555 1.00 0.00 N ATOM 49 CA SER A 6 0.080 -15.231 2.908 1.00 0.00 C ATOM 50 C SER A 6 -1.028 -14.182 2.899 1.00 0.00 C ATOM 51 O SER A 6 -1.783 -14.051 3.861 1.00 0.00 O ATOM 52 CB SER A 6 -0.406 -16.495 3.620 1.00 0.00 C ATOM 53 OG SER A 6 0.624 -17.466 3.695 1.00 0.00 O ATOM 0 H SER A 6 1.518 -15.176 4.433 1.00 0.00 H new ATOM 0 HA SER A 6 0.332 -15.478 1.877 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.746 -16.243 4.624 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.263 -16.909 3.088 1.00 0.00 H new ATOM 0 HG SER A 6 0.289 -18.263 4.156 1.00 0.00 H new ATOM 59 N GLY A 7 -1.117 -13.434 1.803 1.00 0.00 N ATOM 60 CA GLY A 7 -2.134 -12.405 1.687 1.00 0.00 C ATOM 61 C GLY A 7 -3.506 -12.977 1.389 1.00 0.00 C ATOM 62 O GLY A 7 -3.639 -13.910 0.598 1.00 0.00 O ATOM 0 H GLY A 7 -0.503 -13.522 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.176 -11.833 2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.854 -11.709 0.896 1.00 0.00 H new ATOM 66 N SER A 8 -4.530 -12.417 2.026 1.00 0.00 N ATOM 67 CA SER A 8 -5.899 -12.881 1.829 1.00 0.00 C ATOM 68 C SER A 8 -6.774 -11.766 1.264 1.00 0.00 C ATOM 69 O SER A 8 -6.730 -10.629 1.733 1.00 0.00 O ATOM 70 CB SER A 8 -6.484 -13.385 3.149 1.00 0.00 C ATOM 71 OG SER A 8 -6.113 -14.732 3.390 1.00 0.00 O ATOM 0 H SER A 8 -4.438 -11.642 2.683 1.00 0.00 H new ATOM 0 HA SER A 8 -5.879 -13.702 1.112 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.136 -12.756 3.968 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.571 -13.303 3.124 1.00 0.00 H new ATOM 0 HG SER A 8 -6.498 -15.030 4.240 1.00 0.00 H new ATOM 77 N GLY A 9 -7.570 -12.101 0.253 1.00 0.00 N ATOM 78 CA GLY A 9 -8.445 -11.118 -0.359 1.00 0.00 C ATOM 79 C GLY A 9 -7.890 -10.581 -1.664 1.00 0.00 C ATOM 80 O GLY A 9 -6.817 -9.978 -1.687 1.00 0.00 O ATOM 0 H GLY A 9 -7.624 -13.035 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.421 -11.568 -0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.599 -10.291 0.334 1.00 0.00 H new ATOM 84 N GLU A 10 -8.621 -10.803 -2.752 1.00 0.00 N ATOM 85 CA GLU A 10 -8.193 -10.338 -4.066 1.00 0.00 C ATOM 86 C GLU A 10 -8.717 -8.932 -4.344 1.00 0.00 C ATOM 87 O GLU A 10 -9.878 -8.625 -4.070 1.00 0.00 O ATOM 88 CB GLU A 10 -8.677 -11.299 -5.154 1.00 0.00 C ATOM 89 CG GLU A 10 -7.808 -12.537 -5.303 1.00 0.00 C ATOM 90 CD GLU A 10 -8.184 -13.635 -4.327 1.00 0.00 C ATOM 91 OE1 GLU A 10 -7.935 -13.462 -3.116 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.727 -14.666 -4.775 1.00 0.00 O ATOM 0 H GLU A 10 -9.511 -11.301 -2.749 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.103 -10.309 -4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.698 -11.607 -4.927 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.708 -10.770 -6.107 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.894 -12.916 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.764 -12.264 -5.152 1.00 0.00 H new ATOM 99 N LYS A 11 -7.854 -8.082 -4.888 1.00 0.00 N ATOM 100 CA LYS A 11 -8.228 -6.709 -5.205 1.00 0.00 C ATOM 101 C LYS A 11 -8.240 -6.481 -6.713 1.00 0.00 C ATOM 102 O LYS A 11 -7.421 -7.027 -7.453 1.00 0.00 O ATOM 103 CB LYS A 11 -7.260 -5.728 -4.538 1.00 0.00 C ATOM 104 CG LYS A 11 -7.479 -5.579 -3.043 1.00 0.00 C ATOM 105 CD LYS A 11 -6.883 -6.745 -2.273 1.00 0.00 C ATOM 106 CE LYS A 11 -5.439 -6.475 -1.880 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.346 -5.642 -0.649 1.00 0.00 N ATOM 0 H LYS A 11 -6.889 -8.320 -5.119 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.234 -6.536 -4.822 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.238 -6.062 -4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.363 -4.751 -5.011 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.029 -4.647 -2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.547 -5.513 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.476 -6.932 -1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.933 -7.648 -2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.924 -7.422 -1.718 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.928 -5.970 -2.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.584 -6.005 -0.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.140 -4.657 -0.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.249 -5.682 -0.134 1.00 0.00 H new ATOM 121 N PRO A 12 -9.188 -5.656 -7.181 1.00 0.00 N ATOM 122 CA PRO A 12 -9.327 -5.337 -8.604 1.00 0.00 C ATOM 123 C PRO A 12 -8.183 -4.471 -9.119 1.00 0.00 C ATOM 124 O PRO A 12 -7.667 -4.694 -10.215 1.00 0.00 O ATOM 125 CB PRO A 12 -10.650 -4.568 -8.668 1.00 0.00 C ATOM 126 CG PRO A 12 -10.813 -3.984 -7.307 1.00 0.00 C ATOM 127 CD PRO A 12 -10.197 -4.971 -6.355 1.00 0.00 C ATOM 0 HA PRO A 12 -9.308 -6.232 -9.226 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.620 -3.791 -9.432 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.480 -5.228 -8.918 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.320 -3.015 -7.237 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.866 -3.823 -7.075 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.744 -4.473 -5.497 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.938 -5.669 -5.964 1.00 0.00 H new ATOM 135 N TYR A 13 -7.789 -3.484 -8.322 1.00 0.00 N ATOM 136 CA TYR A 13 -6.706 -2.583 -8.698 1.00 0.00 C ATOM 137 C TYR A 13 -5.405 -2.976 -8.005 1.00 0.00 C ATOM 138 O TYR A 13 -5.404 -3.376 -6.841 1.00 0.00 O ATOM 139 CB TYR A 13 -7.069 -1.140 -8.346 1.00 0.00 C ATOM 140 CG TYR A 13 -8.448 -0.731 -8.811 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.686 -0.405 -10.140 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.514 -0.672 -7.921 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.945 -0.030 -10.570 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.776 -0.300 -8.342 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.986 0.020 -9.667 1.00 0.00 C ATOM 146 OH TYR A 13 -12.242 0.393 -10.090 1.00 0.00 O ATOM 0 H TYR A 13 -8.204 -3.288 -7.411 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.560 -2.661 -9.775 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.007 -1.012 -7.265 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.332 -0.470 -8.789 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.873 -0.445 -10.850 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.353 -0.921 -6.883 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.112 0.222 -11.607 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.594 -0.260 -7.638 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.861 0.376 -9.331 1.00 0.00 H new ATOM 156 N LYS A 14 -4.297 -2.859 -8.730 1.00 0.00 N ATOM 157 CA LYS A 14 -2.988 -3.200 -8.187 1.00 0.00 C ATOM 158 C LYS A 14 -1.924 -2.225 -8.682 1.00 0.00 C ATOM 159 O LYS A 14 -1.863 -1.907 -9.870 1.00 0.00 O ATOM 160 CB LYS A 14 -2.607 -4.629 -8.578 1.00 0.00 C ATOM 161 CG LYS A 14 -3.461 -5.691 -7.907 1.00 0.00 C ATOM 162 CD LYS A 14 -3.597 -6.929 -8.778 1.00 0.00 C ATOM 163 CE LYS A 14 -4.365 -8.031 -8.065 1.00 0.00 C ATOM 164 NZ LYS A 14 -3.485 -8.830 -7.168 1.00 0.00 N ATOM 0 H LYS A 14 -4.280 -2.530 -9.695 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.043 -3.130 -7.101 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.692 -4.736 -9.659 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.561 -4.800 -8.322 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.017 -5.965 -6.950 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.450 -5.284 -7.695 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.109 -6.669 -9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.607 -7.293 -9.052 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.174 -7.591 -7.482 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.825 -8.689 -8.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.046 -9.571 -6.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.727 -9.271 -7.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.066 -8.207 -6.448 1.00 0.00 H new ATOM 178 N CYS A 15 -1.085 -1.756 -7.764 1.00 0.00 N ATOM 179 CA CYS A 15 -0.022 -0.818 -8.107 1.00 0.00 C ATOM 180 C CYS A 15 0.914 -1.416 -9.153 1.00 0.00 C ATOM 181 O CYS A 15 0.997 -2.635 -9.303 1.00 0.00 O ATOM 182 CB CYS A 15 0.771 -0.435 -6.856 1.00 0.00 C ATOM 183 SG CYS A 15 1.938 0.941 -7.108 1.00 0.00 S ATOM 0 H CYS A 15 -1.121 -2.010 -6.777 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.482 0.077 -8.526 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.072 -0.164 -6.065 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.324 -1.307 -6.508 1.00 0.00 H new ATOM 188 N VAL A 16 1.617 -0.549 -9.874 1.00 0.00 N ATOM 189 CA VAL A 16 2.549 -0.991 -10.905 1.00 0.00 C ATOM 190 C VAL A 16 3.993 -0.832 -10.446 1.00 0.00 C ATOM 191 O VAL A 16 4.898 -1.474 -10.977 1.00 0.00 O ATOM 192 CB VAL A 16 2.349 -0.205 -12.215 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.739 1.253 -12.029 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.149 -0.840 -13.343 1.00 0.00 C ATOM 0 H VAL A 16 1.559 0.463 -9.764 1.00 0.00 H new ATOM 0 HA VAL A 16 2.343 -2.046 -11.087 1.00 0.00 H new ATOM 0 HB VAL A 16 1.293 -0.241 -12.483 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.591 1.792 -12.965 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.119 1.699 -11.252 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.787 1.315 -11.737 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.997 -0.273 -14.261 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.208 -0.836 -13.085 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.816 -1.867 -13.492 1.00 0.00 H new ATOM 204 N GLU A 17 4.202 0.029 -9.454 1.00 0.00 N ATOM 205 CA GLU A 17 5.538 0.272 -8.923 1.00 0.00 C ATOM 206 C GLU A 17 5.960 -0.850 -7.978 1.00 0.00 C ATOM 207 O GLU A 17 7.053 -1.404 -8.104 1.00 0.00 O ATOM 208 CB GLU A 17 5.583 1.614 -8.190 1.00 0.00 C ATOM 209 CG GLU A 17 5.255 2.804 -9.077 1.00 0.00 C ATOM 210 CD GLU A 17 6.243 2.971 -10.216 1.00 0.00 C ATOM 211 OE1 GLU A 17 6.305 2.074 -11.083 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.952 3.998 -10.241 1.00 0.00 O ATOM 0 H GLU A 17 3.464 0.569 -9.003 1.00 0.00 H new ATOM 0 HA GLU A 17 6.235 0.300 -9.761 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.880 1.587 -7.358 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.577 1.752 -7.764 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.252 2.683 -9.486 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.245 3.711 -8.473 1.00 0.00 H new ATOM 219 N CYS A 18 5.087 -1.179 -7.032 1.00 0.00 N ATOM 220 CA CYS A 18 5.368 -2.233 -6.065 1.00 0.00 C ATOM 221 C CYS A 18 4.526 -3.473 -6.351 1.00 0.00 C ATOM 222 O CYS A 18 5.003 -4.601 -6.234 1.00 0.00 O ATOM 223 CB CYS A 18 5.097 -1.736 -4.644 1.00 0.00 C ATOM 224 SG CYS A 18 3.416 -1.079 -4.394 1.00 0.00 S ATOM 0 H CYS A 18 4.178 -0.730 -6.914 1.00 0.00 H new ATOM 0 HA CYS A 18 6.421 -2.502 -6.154 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.262 -2.557 -3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.820 -0.958 -4.399 1.00 0.00 H new ATOM 229 N GLY A 19 3.270 -3.254 -6.728 1.00 0.00 N ATOM 230 CA GLY A 19 2.381 -4.362 -7.025 1.00 0.00 C ATOM 231 C GLY A 19 1.323 -4.560 -5.958 1.00 0.00 C ATOM 232 O GLY A 19 0.719 -5.628 -5.862 1.00 0.00 O ATOM 0 H GLY A 19 2.852 -2.329 -6.833 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.896 -4.187 -7.985 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.966 -5.276 -7.126 1.00 0.00 H new ATOM 236 N LYS A 20 1.099 -3.528 -5.151 1.00 0.00 N ATOM 237 CA LYS A 20 0.108 -3.592 -4.084 1.00 0.00 C ATOM 238 C LYS A 20 -1.288 -3.832 -4.652 1.00 0.00 C ATOM 239 O LYS A 20 -1.457 -3.996 -5.859 1.00 0.00 O ATOM 240 CB LYS A 20 0.122 -2.297 -3.268 1.00 0.00 C ATOM 241 CG LYS A 20 1.219 -2.252 -2.219 1.00 0.00 C ATOM 242 CD LYS A 20 0.890 -3.139 -1.029 1.00 0.00 C ATOM 243 CE LYS A 20 -0.467 -2.792 -0.434 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.634 -3.358 0.933 1.00 0.00 N ATOM 0 H LYS A 20 1.591 -2.637 -5.216 1.00 0.00 H new ATOM 0 HA LYS A 20 0.365 -4.427 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.244 -1.452 -3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.844 -2.176 -2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.162 -2.572 -2.663 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.358 -1.225 -1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.896 -4.184 -1.340 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.662 -3.029 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.580 -1.709 -0.395 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.256 -3.172 -1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.571 -3.100 1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.551 -4.394 0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.103 -2.976 1.559 1.00 0.00 H new ATOM 258 N GLY A 21 -2.285 -3.849 -3.772 1.00 0.00 N ATOM 259 CA GLY A 21 -3.652 -4.069 -4.205 1.00 0.00 C ATOM 260 C GLY A 21 -4.658 -3.323 -3.351 1.00 0.00 C ATOM 261 O GLY A 21 -4.681 -3.478 -2.129 1.00 0.00 O ATOM 0 H GLY A 21 -2.170 -3.714 -2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.756 -3.753 -5.243 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.873 -5.136 -4.173 1.00 0.00 H new ATOM 265 N TYR A 22 -5.489 -2.510 -3.992 1.00 0.00 N ATOM 266 CA TYR A 22 -6.499 -1.733 -3.283 1.00 0.00 C ATOM 267 C TYR A 22 -7.895 -2.038 -3.816 1.00 0.00 C ATOM 268 O TYR A 22 -8.115 -2.081 -5.027 1.00 0.00 O ATOM 269 CB TYR A 22 -6.207 -0.237 -3.412 1.00 0.00 C ATOM 270 CG TYR A 22 -4.975 0.207 -2.656 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.702 -0.093 -3.125 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.084 0.928 -1.473 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.574 0.310 -2.437 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.962 1.336 -0.779 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.709 1.024 -1.265 1.00 0.00 C ATOM 276 OH TYR A 22 -1.588 1.429 -0.577 1.00 0.00 O ATOM 0 H TYR A 22 -5.484 -2.371 -5.003 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.463 -2.014 -2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.085 0.011 -4.466 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.068 0.325 -3.050 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.593 -0.651 -4.043 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.063 1.174 -1.090 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.592 0.067 -2.815 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.065 1.896 0.139 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.806 1.377 -1.166 1.00 0.00 H new ATOM 286 N LYS A 23 -8.837 -2.249 -2.903 1.00 0.00 N ATOM 287 CA LYS A 23 -10.214 -2.548 -3.279 1.00 0.00 C ATOM 288 C LYS A 23 -10.797 -1.434 -4.143 1.00 0.00 C ATOM 289 O LYS A 23 -11.521 -1.696 -5.104 1.00 0.00 O ATOM 290 CB LYS A 23 -11.075 -2.741 -2.028 1.00 0.00 C ATOM 291 CG LYS A 23 -12.511 -3.131 -2.333 1.00 0.00 C ATOM 292 CD LYS A 23 -13.136 -3.902 -1.182 1.00 0.00 C ATOM 293 CE LYS A 23 -13.497 -2.982 -0.026 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.829 -3.746 1.208 1.00 0.00 N ATOM 0 H LYS A 23 -8.672 -2.218 -1.897 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.214 -3.471 -3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.624 -3.510 -1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.073 -1.817 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.098 -2.234 -2.533 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.540 -3.739 -3.237 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.031 -4.417 -1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.442 -4.668 -0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.664 -2.309 0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.347 -2.361 -0.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.069 -3.083 1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.640 -4.370 1.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.009 -4.320 1.492 1.00 0.00 H new ATOM 308 N ARG A 24 -10.475 -0.193 -3.796 1.00 0.00 N ATOM 309 CA ARG A 24 -10.967 0.960 -4.540 1.00 0.00 C ATOM 310 C ARG A 24 -9.812 1.734 -5.169 1.00 0.00 C ATOM 311 O ARG A 24 -8.842 2.080 -4.494 1.00 0.00 O ATOM 312 CB ARG A 24 -11.771 1.882 -3.622 1.00 0.00 C ATOM 313 CG ARG A 24 -12.217 3.171 -4.292 1.00 0.00 C ATOM 314 CD ARG A 24 -12.547 4.246 -3.268 1.00 0.00 C ATOM 315 NE ARG A 24 -13.752 3.928 -2.508 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.413 4.814 -1.771 1.00 0.00 C ATOM 317 NH1 ARG A 24 -13.986 6.067 -1.696 1.00 0.00 N ATOM 318 NH2 ARG A 24 -15.502 4.448 -1.108 1.00 0.00 N ATOM 0 H ARG A 24 -9.876 0.040 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.616 0.596 -5.337 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.650 1.346 -3.263 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.167 2.127 -2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.430 3.529 -4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.092 2.976 -4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.707 4.364 -2.583 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.681 5.201 -3.776 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.106 2.972 -2.545 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.149 6.352 -2.205 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.495 6.746 -1.130 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.833 3.485 -1.163 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.008 5.130 -0.543 1.00 0.00 H new ATOM 332 N ARG A 25 -9.922 2.001 -6.467 1.00 0.00 N ATOM 333 CA ARG A 25 -8.887 2.731 -7.187 1.00 0.00 C ATOM 334 C ARG A 25 -8.468 3.981 -6.419 1.00 0.00 C ATOM 335 O ARG A 25 -7.294 4.158 -6.092 1.00 0.00 O ATOM 336 CB ARG A 25 -9.383 3.119 -8.582 1.00 0.00 C ATOM 337 CG ARG A 25 -8.319 3.775 -9.446 1.00 0.00 C ATOM 338 CD ARG A 25 -7.529 2.743 -10.236 1.00 0.00 C ATOM 339 NE ARG A 25 -6.586 3.365 -11.161 1.00 0.00 N ATOM 340 CZ ARG A 25 -5.867 2.685 -12.047 1.00 0.00 C ATOM 341 NH1 ARG A 25 -5.984 1.367 -12.129 1.00 0.00 N ATOM 342 NH2 ARG A 25 -5.030 3.323 -12.855 1.00 0.00 N ATOM 0 H ARG A 25 -10.718 1.722 -7.041 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.020 2.078 -7.285 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.751 2.227 -9.089 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.228 3.800 -8.481 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.789 4.479 -10.133 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.640 4.350 -8.816 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.987 2.096 -9.546 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.218 2.108 -10.793 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.473 4.378 -11.125 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.627 0.873 -11.511 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.431 0.847 -12.810 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.938 4.337 -12.796 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.479 2.799 -13.535 1.00 0.00 H new ATOM 356 N LEU A 26 -9.436 4.846 -6.134 1.00 0.00 N ATOM 357 CA LEU A 26 -9.168 6.080 -5.404 1.00 0.00 C ATOM 358 C LEU A 26 -8.066 5.874 -4.371 1.00 0.00 C ATOM 359 O LEU A 26 -7.120 6.658 -4.292 1.00 0.00 O ATOM 360 CB LEU A 26 -10.442 6.575 -4.716 1.00 0.00 C ATOM 361 CG LEU A 26 -10.557 8.088 -4.527 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.660 8.554 -3.390 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.208 8.816 -5.817 1.00 0.00 C ATOM 0 H LEU A 26 -10.413 4.715 -6.397 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.833 6.831 -6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.300 6.235 -5.296 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.511 6.100 -3.737 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.589 8.324 -4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.755 9.633 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.957 8.059 -2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.624 8.304 -3.618 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.296 9.892 -5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.186 8.573 -6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.892 8.506 -6.607 1.00 0.00 H new ATOM 375 N ASP A 27 -8.193 4.813 -3.582 1.00 0.00 N ATOM 376 CA ASP A 27 -7.206 4.501 -2.555 1.00 0.00 C ATOM 377 C ASP A 27 -5.814 4.357 -3.164 1.00 0.00 C ATOM 378 O ASP A 27 -4.865 5.013 -2.732 1.00 0.00 O ATOM 379 CB ASP A 27 -7.590 3.214 -1.822 1.00 0.00 C ATOM 380 CG ASP A 27 -8.973 3.290 -1.206 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.367 4.390 -0.766 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.661 2.249 -1.163 1.00 0.00 O ATOM 0 H ASP A 27 -8.970 4.154 -3.634 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.188 5.325 -1.842 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.551 2.377 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.858 3.012 -1.040 1.00 0.00 H new ATOM 387 N LEU A 28 -5.700 3.496 -4.169 1.00 0.00 N ATOM 388 CA LEU A 28 -4.425 3.265 -4.838 1.00 0.00 C ATOM 389 C LEU A 28 -3.896 4.553 -5.461 1.00 0.00 C ATOM 390 O LEU A 28 -2.732 4.911 -5.278 1.00 0.00 O ATOM 391 CB LEU A 28 -4.578 2.190 -5.915 1.00 0.00 C ATOM 392 CG LEU A 28 -3.405 2.038 -6.884 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.401 1.026 -6.352 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.901 1.626 -8.262 1.00 0.00 C ATOM 0 H LEU A 28 -6.476 2.946 -4.539 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.708 2.923 -4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.743 1.232 -5.422 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.475 2.409 -6.494 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.905 3.003 -6.974 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.573 0.931 -7.055 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.021 1.363 -5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.888 0.058 -6.232 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.052 1.523 -8.938 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.426 0.673 -8.190 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.581 2.386 -8.646 1.00 0.00 H new ATOM 406 N ASP A 29 -4.758 5.247 -6.195 1.00 0.00 N ATOM 407 CA ASP A 29 -4.379 6.498 -6.842 1.00 0.00 C ATOM 408 C ASP A 29 -3.614 7.399 -5.878 1.00 0.00 C ATOM 409 O ASP A 29 -2.696 8.115 -6.277 1.00 0.00 O ATOM 410 CB ASP A 29 -5.620 7.224 -7.363 1.00 0.00 C ATOM 411 CG ASP A 29 -5.274 8.490 -8.121 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.166 8.555 -8.693 1.00 0.00 O ATOM 413 OD2 ASP A 29 -6.112 9.417 -8.142 1.00 0.00 O ATOM 0 H ASP A 29 -5.725 4.965 -6.357 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.727 6.260 -7.683 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.181 6.555 -8.015 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.271 7.472 -6.525 1.00 0.00 H new ATOM 418 N PHE A 30 -4.000 7.358 -4.607 1.00 0.00 N ATOM 419 CA PHE A 30 -3.352 8.173 -3.585 1.00 0.00 C ATOM 420 C PHE A 30 -2.070 7.508 -3.092 1.00 0.00 C ATOM 421 O PHE A 30 -1.170 8.174 -2.578 1.00 0.00 O ATOM 422 CB PHE A 30 -4.304 8.406 -2.410 1.00 0.00 C ATOM 423 CG PHE A 30 -4.048 9.692 -1.678 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.997 9.797 -0.780 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.858 10.797 -1.887 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.759 10.979 -0.105 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.624 11.982 -1.215 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.574 12.073 -0.322 1.00 0.00 C ATOM 0 H PHE A 30 -4.758 6.770 -4.260 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.094 9.134 -4.030 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.330 8.405 -2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.215 7.575 -1.710 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.357 8.945 -0.606 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.681 10.731 -2.583 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.937 11.047 0.592 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.262 12.836 -1.388 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.391 12.997 0.205 1.00 0.00 H new ATOM 438 N HIS A 31 -1.994 6.191 -3.252 1.00 0.00 N ATOM 439 CA HIS A 31 -0.822 5.435 -2.824 1.00 0.00 C ATOM 440 C HIS A 31 0.367 5.712 -3.738 1.00 0.00 C ATOM 441 O HIS A 31 1.468 5.997 -3.269 1.00 0.00 O ATOM 442 CB HIS A 31 -1.132 3.938 -2.810 1.00 0.00 C ATOM 443 CG HIS A 31 0.074 3.074 -3.016 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.983 2.800 -2.016 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.518 2.422 -4.116 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.935 2.017 -2.492 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.676 1.772 -3.764 1.00 0.00 N ATOM 0 H HIS A 31 -2.730 5.625 -3.675 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.563 5.754 -1.814 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.595 3.680 -1.857 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.863 3.719 -3.589 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.929 3.147 -1.059 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.049 2.414 -5.089 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.781 1.641 -1.936 1.00 0.00 H new ATOM 455 N GLN A 32 0.136 5.625 -5.044 1.00 0.00 N ATOM 456 CA GLN A 32 1.189 5.865 -6.023 1.00 0.00 C ATOM 457 C GLN A 32 1.998 7.107 -5.660 1.00 0.00 C ATOM 458 O GLN A 32 3.151 7.250 -6.067 1.00 0.00 O ATOM 459 CB GLN A 32 0.589 6.024 -7.421 1.00 0.00 C ATOM 460 CG GLN A 32 0.123 4.714 -8.035 1.00 0.00 C ATOM 461 CD GLN A 32 -0.867 4.919 -9.165 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.792 5.905 -9.900 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.801 3.987 -9.311 1.00 0.00 N ATOM 0 H GLN A 32 -0.771 5.390 -5.448 1.00 0.00 H new ATOM 0 HA GLN A 32 1.857 5.004 -6.018 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.255 6.712 -7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.331 6.479 -8.076 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.987 4.165 -8.409 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.336 4.098 -7.262 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.826 3.187 -8.679 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.494 4.071 -10.055 1.00 0.00 H new ATOM 472 N ARG A 33 1.385 8.002 -4.892 1.00 0.00 N ATOM 473 CA ARG A 33 2.048 9.232 -4.475 1.00 0.00 C ATOM 474 C ARG A 33 3.414 8.934 -3.865 1.00 0.00 C ATOM 475 O ARG A 33 4.394 9.624 -4.143 1.00 0.00 O ATOM 476 CB ARG A 33 1.180 9.987 -3.466 1.00 0.00 C ATOM 477 CG ARG A 33 -0.075 10.592 -4.074 1.00 0.00 C ATOM 478 CD ARG A 33 -0.622 11.720 -3.214 1.00 0.00 C ATOM 479 NE ARG A 33 -1.335 12.717 -4.008 1.00 0.00 N ATOM 480 CZ ARG A 33 -1.746 13.884 -3.526 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.514 14.200 -2.259 1.00 0.00 N ATOM 482 NH2 ARG A 33 -2.389 14.739 -4.311 1.00 0.00 N ATOM 0 H ARG A 33 0.431 7.899 -4.546 1.00 0.00 H new ATOM 0 HA ARG A 33 2.192 9.855 -5.358 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.893 9.306 -2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.773 10.781 -3.012 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.148 10.969 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.835 9.819 -4.188 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.294 11.308 -2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.199 12.200 -2.681 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.528 12.505 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.019 13.546 -1.653 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.831 15.097 -1.891 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.568 14.500 -5.286 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.704 15.635 -3.939 1.00 0.00 H new ATOM 496 N VAL A 34 3.471 7.901 -3.030 1.00 0.00 N ATOM 497 CA VAL A 34 4.717 7.510 -2.381 1.00 0.00 C ATOM 498 C VAL A 34 5.784 7.152 -3.409 1.00 0.00 C ATOM 499 O VAL A 34 6.977 7.338 -3.171 1.00 0.00 O ATOM 500 CB VAL A 34 4.506 6.312 -1.436 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.508 6.663 -0.343 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.044 5.092 -2.219 1.00 0.00 C ATOM 0 H VAL A 34 2.669 7.320 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 34 5.053 8.368 -1.798 1.00 0.00 H new ATOM 0 HB VAL A 34 5.458 6.073 -0.962 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.372 5.805 0.315 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.884 7.507 0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.552 6.929 -0.795 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.900 4.255 -1.536 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.103 5.317 -2.721 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.798 4.829 -2.961 1.00 0.00 H new ATOM 512 N HIS A 35 5.345 6.636 -4.553 1.00 0.00 N ATOM 513 CA HIS A 35 6.263 6.251 -5.619 1.00 0.00 C ATOM 514 C HIS A 35 6.730 7.475 -6.402 1.00 0.00 C ATOM 515 O HIS A 35 7.852 7.512 -6.907 1.00 0.00 O ATOM 516 CB HIS A 35 5.592 5.253 -6.563 1.00 0.00 C ATOM 517 CG HIS A 35 5.412 3.891 -5.965 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.467 3.054 -5.668 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.291 3.223 -5.607 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.002 1.929 -5.155 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.684 2.006 -5.106 1.00 0.00 N ATOM 0 H HIS A 35 4.360 6.475 -4.765 1.00 0.00 H new ATOM 0 HA HIS A 35 7.133 5.779 -5.163 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.618 5.643 -6.858 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.189 5.166 -7.471 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.452 3.270 -5.821 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.276 3.580 -5.698 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.598 1.089 -4.831 1.00 0.00 H new ATOM 529 N THR A 36 5.860 8.476 -6.500 1.00 0.00 N ATOM 530 CA THR A 36 6.182 9.700 -7.223 1.00 0.00 C ATOM 531 C THR A 36 7.166 10.559 -6.437 1.00 0.00 C ATOM 532 O THR A 36 8.204 10.966 -6.959 1.00 0.00 O ATOM 533 CB THR A 36 4.917 10.527 -7.517 1.00 0.00 C ATOM 534 OG1 THR A 36 4.376 11.047 -6.297 1.00 0.00 O ATOM 535 CG2 THR A 36 3.868 9.681 -8.222 1.00 0.00 C ATOM 0 H THR A 36 4.927 8.463 -6.088 1.00 0.00 H new ATOM 0 HA THR A 36 6.638 9.400 -8.166 1.00 0.00 H new ATOM 0 HB THR A 36 5.195 11.353 -8.172 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.243 10.314 -5.660 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.984 10.287 -8.419 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.272 9.312 -9.165 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.595 8.837 -7.588 1.00 0.00 H new ATOM 543 N GLY A 37 6.834 10.832 -5.179 1.00 0.00 N ATOM 544 CA GLY A 37 7.701 11.641 -4.342 1.00 0.00 C ATOM 545 C GLY A 37 6.959 12.274 -3.181 1.00 0.00 C ATOM 546 O GLY A 37 5.851 12.782 -3.348 1.00 0.00 O ATOM 0 H GLY A 37 5.980 10.508 -4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.511 11.021 -3.957 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.158 12.424 -4.947 1.00 0.00 H new ATOM 550 N GLU A 38 7.571 12.241 -2.002 1.00 0.00 N ATOM 551 CA GLU A 38 6.959 12.814 -0.808 1.00 0.00 C ATOM 552 C GLU A 38 8.025 13.273 0.183 1.00 0.00 C ATOM 553 O GLU A 38 8.920 12.510 0.547 1.00 0.00 O ATOM 554 CB GLU A 38 6.034 11.794 -0.142 1.00 0.00 C ATOM 555 CG GLU A 38 4.606 11.839 -0.659 1.00 0.00 C ATOM 556 CD GLU A 38 3.697 10.854 0.050 1.00 0.00 C ATOM 557 OE1 GLU A 38 3.959 10.550 1.233 1.00 0.00 O ATOM 558 OE2 GLU A 38 2.724 10.386 -0.578 1.00 0.00 O ATOM 0 H GLU A 38 8.489 11.824 -1.847 1.00 0.00 H new ATOM 0 HA GLU A 38 6.373 13.681 -1.112 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.437 10.794 -0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.028 11.970 0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.210 12.847 -0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.604 11.625 -1.728 1.00 0.00 H new ATOM 565 N LYS A 39 7.923 14.526 0.614 1.00 0.00 N ATOM 566 CA LYS A 39 8.876 15.088 1.563 1.00 0.00 C ATOM 567 C LYS A 39 8.318 15.051 2.982 1.00 0.00 C ATOM 568 O LYS A 39 7.409 15.809 3.323 1.00 0.00 O ATOM 569 CB LYS A 39 9.222 16.529 1.178 1.00 0.00 C ATOM 570 CG LYS A 39 8.071 17.276 0.526 1.00 0.00 C ATOM 571 CD LYS A 39 8.364 18.763 0.415 1.00 0.00 C ATOM 572 CE LYS A 39 7.083 19.581 0.369 1.00 0.00 C ATOM 573 NZ LYS A 39 7.343 20.999 -0.006 1.00 0.00 N ATOM 0 H LYS A 39 7.190 15.171 0.321 1.00 0.00 H new ATOM 0 HA LYS A 39 9.781 14.482 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.536 17.070 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.072 16.520 0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.885 16.866 -0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.162 17.126 1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.969 19.080 1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.951 18.953 -0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.394 19.136 -0.349 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.595 19.547 1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.445 21.523 -0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.981 21.432 0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.785 21.034 -0.947 1.00 0.00 H new ATOM 587 N LEU A 40 8.868 14.165 3.806 1.00 0.00 N ATOM 588 CA LEU A 40 8.426 14.030 5.190 1.00 0.00 C ATOM 589 C LEU A 40 9.549 14.388 6.158 1.00 0.00 C ATOM 590 O LEU A 40 9.410 15.295 6.978 1.00 0.00 O ATOM 591 CB LEU A 40 7.944 12.603 5.455 1.00 0.00 C ATOM 592 CG LEU A 40 7.873 12.180 6.922 1.00 0.00 C ATOM 593 CD1 LEU A 40 6.816 12.988 7.660 1.00 0.00 C ATOM 594 CD2 LEU A 40 7.583 10.690 7.035 1.00 0.00 C ATOM 0 H LEU A 40 9.620 13.530 3.540 1.00 0.00 H new ATOM 0 HA LEU A 40 7.599 14.722 5.351 1.00 0.00 H new ATOM 0 HB2 LEU A 40 6.953 12.488 5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.606 11.914 4.931 1.00 0.00 H new ATOM 0 HG LEU A 40 8.840 12.377 7.384 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.780 12.673 8.703 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.067 14.048 7.609 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.843 12.823 7.197 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.536 10.407 8.087 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.629 10.468 6.557 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.376 10.127 6.543 1.00 0.00 H new ATOM 606 N SER A 41 10.663 13.670 6.055 1.00 0.00 N ATOM 607 CA SER A 41 11.811 13.910 6.922 1.00 0.00 C ATOM 608 C SER A 41 12.274 15.360 6.820 1.00 0.00 C ATOM 609 O SER A 41 11.840 16.102 5.940 1.00 0.00 O ATOM 610 CB SER A 41 12.959 12.969 6.556 1.00 0.00 C ATOM 611 OG SER A 41 13.815 12.753 7.665 1.00 0.00 O ATOM 0 H SER A 41 10.795 12.917 5.380 1.00 0.00 H new ATOM 0 HA SER A 41 11.506 13.715 7.950 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.557 12.016 6.212 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.530 13.391 5.729 1.00 0.00 H new ATOM 0 HG SER A 41 14.540 12.147 7.406 1.00 0.00 H new ATOM 617 N GLY A 42 13.161 15.757 7.728 1.00 0.00 N ATOM 618 CA GLY A 42 13.669 17.116 7.724 1.00 0.00 C ATOM 619 C GLY A 42 14.782 17.322 8.733 1.00 0.00 C ATOM 620 O GLY A 42 15.941 17.532 8.376 1.00 0.00 O ATOM 0 H GLY A 42 13.536 15.161 8.466 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.037 17.360 6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.854 17.806 7.941 1.00 0.00 H new ATOM 624 N PRO A 43 14.431 17.264 10.026 1.00 0.00 N ATOM 625 CA PRO A 43 15.394 17.444 11.117 1.00 0.00 C ATOM 626 C PRO A 43 16.369 16.277 11.228 1.00 0.00 C ATOM 627 O PRO A 43 15.974 15.115 11.140 1.00 0.00 O ATOM 628 CB PRO A 43 14.509 17.522 12.363 1.00 0.00 C ATOM 629 CG PRO A 43 13.271 16.780 11.995 1.00 0.00 C ATOM 630 CD PRO A 43 13.067 17.018 10.524 1.00 0.00 C ATOM 0 HA PRO A 43 16.020 18.324 10.967 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.999 17.071 13.226 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.287 18.556 12.627 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.376 15.716 12.207 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.417 17.137 12.570 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.611 16.156 10.037 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.413 17.871 10.342 1.00 0.00 H new ATOM 638 N SER A 44 17.646 16.595 11.421 1.00 0.00 N ATOM 639 CA SER A 44 18.678 15.572 11.540 1.00 0.00 C ATOM 640 C SER A 44 18.738 15.024 12.963 1.00 0.00 C ATOM 641 O SER A 44 18.666 15.777 13.934 1.00 0.00 O ATOM 642 CB SER A 44 20.041 16.144 11.144 1.00 0.00 C ATOM 643 OG SER A 44 20.405 17.223 11.987 1.00 0.00 O ATOM 0 H SER A 44 17.990 17.552 11.498 1.00 0.00 H new ATOM 0 HA SER A 44 18.425 14.755 10.865 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.798 15.362 11.202 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.010 16.482 10.108 1.00 0.00 H new ATOM 0 HG SER A 44 21.280 17.570 11.715 1.00 0.00 H new ATOM 649 N SER A 45 18.870 13.706 13.078 1.00 0.00 N ATOM 650 CA SER A 45 18.935 13.055 14.381 1.00 0.00 C ATOM 651 C SER A 45 20.005 13.700 15.257 1.00 0.00 C ATOM 652 O SER A 45 20.922 14.351 14.759 1.00 0.00 O ATOM 653 CB SER A 45 19.227 11.563 14.215 1.00 0.00 C ATOM 654 OG SER A 45 20.607 11.336 13.984 1.00 0.00 O ATOM 0 H SER A 45 18.934 13.068 12.284 1.00 0.00 H new ATOM 0 HA SER A 45 17.968 13.176 14.869 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.912 11.026 15.109 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.646 11.166 13.383 1.00 0.00 H new ATOM 0 HG SER A 45 20.768 10.375 13.883 1.00 0.00 H new ATOM 660 N GLY A 46 19.880 13.513 16.568 1.00 0.00 N ATOM 661 CA GLY A 46 20.842 14.082 17.493 1.00 0.00 C ATOM 662 C GLY A 46 20.745 13.472 18.878 1.00 0.00 C ATOM 663 O GLY A 46 21.744 13.456 19.596 1.00 0.00 O ATOM 0 H GLY A 46 19.130 12.978 17.005 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.849 13.932 17.103 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.683 15.158 17.561 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.043 1.051 -5.068 1.00 0.00 ZN