USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 315 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -101:sc= 0.0314 (180deg=0) USER MOD Single : A 2 SER OG : rot -58:sc= 0.183 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00228 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00334 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.923 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.146 USER MOD Single : A 27 GLN : amide:sc= -0.521 K(o=-0.52,f=-3.5!) USER MOD Single : A 32 GLN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.791 -1.003 -27.437 1.00 0.00 N ATOM 2 CA GLY A 1 16.654 0.124 -27.738 1.00 0.00 C ATOM 3 C GLY A 1 15.917 1.448 -27.689 1.00 0.00 C ATOM 4 O GLY A 1 14.712 1.505 -27.934 1.00 0.00 O ATOM 0 H1 GLY A 1 15.944 -1.304 -26.453 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.797 -0.723 -27.563 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.012 -1.791 -28.079 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.480 0.145 -27.027 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.089 -0.010 -28.728 1.00 0.00 H new ATOM 8 N SER A 2 16.642 2.515 -27.369 1.00 0.00 N ATOM 9 CA SER A 2 16.048 3.844 -27.283 1.00 0.00 C ATOM 10 C SER A 2 14.965 3.887 -26.210 1.00 0.00 C ATOM 11 O SER A 2 13.881 4.428 -26.427 1.00 0.00 O ATOM 12 CB SER A 2 15.458 4.251 -28.635 1.00 0.00 C ATOM 13 OG SER A 2 15.139 5.632 -28.658 1.00 0.00 O ATOM 0 H SER A 2 17.641 2.485 -27.165 1.00 0.00 H new ATOM 0 HA SER A 2 16.834 4.549 -27.010 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.170 4.026 -29.429 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.562 3.664 -28.836 1.00 0.00 H new ATOM 0 HG SER A 2 14.507 5.834 -27.937 1.00 0.00 H new ATOM 19 N SER A 3 15.267 3.312 -25.050 1.00 0.00 N ATOM 20 CA SER A 3 14.319 3.281 -23.942 1.00 0.00 C ATOM 21 C SER A 3 14.707 4.290 -22.866 1.00 0.00 C ATOM 22 O SER A 3 15.701 4.115 -22.164 1.00 0.00 O ATOM 23 CB SER A 3 14.253 1.876 -23.340 1.00 0.00 C ATOM 24 OG SER A 3 13.148 1.749 -22.462 1.00 0.00 O ATOM 0 H SER A 3 16.161 2.861 -24.853 1.00 0.00 H new ATOM 0 HA SER A 3 13.336 3.550 -24.329 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.174 1.138 -24.138 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.176 1.664 -22.801 1.00 0.00 H new ATOM 0 HG SER A 3 13.127 0.842 -22.092 1.00 0.00 H new ATOM 30 N GLY A 4 13.912 5.349 -22.743 1.00 0.00 N ATOM 31 CA GLY A 4 14.188 6.372 -21.752 1.00 0.00 C ATOM 32 C GLY A 4 13.177 6.371 -20.622 1.00 0.00 C ATOM 33 O GLY A 4 12.120 5.750 -20.726 1.00 0.00 O ATOM 0 H GLY A 4 13.082 5.516 -23.312 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.186 6.217 -21.343 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.189 7.350 -22.234 1.00 0.00 H new ATOM 37 N SER A 5 13.504 7.068 -19.537 1.00 0.00 N ATOM 38 CA SER A 5 12.619 7.140 -18.381 1.00 0.00 C ATOM 39 C SER A 5 12.313 8.591 -18.021 1.00 0.00 C ATOM 40 O SER A 5 13.099 9.493 -18.310 1.00 0.00 O ATOM 41 CB SER A 5 13.252 6.429 -17.183 1.00 0.00 C ATOM 42 OG SER A 5 12.426 6.529 -16.036 1.00 0.00 O ATOM 0 H SER A 5 14.374 7.590 -19.435 1.00 0.00 H new ATOM 0 HA SER A 5 11.684 6.642 -18.638 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.418 5.379 -17.425 1.00 0.00 H new ATOM 0 HB3 SER A 5 14.228 6.865 -16.971 1.00 0.00 H new ATOM 0 HG SER A 5 12.852 6.065 -15.285 1.00 0.00 H new ATOM 48 N SER A 6 11.164 8.807 -17.389 1.00 0.00 N ATOM 49 CA SER A 6 10.750 10.148 -16.993 1.00 0.00 C ATOM 50 C SER A 6 10.661 10.263 -15.474 1.00 0.00 C ATOM 51 O SER A 6 10.854 9.284 -14.754 1.00 0.00 O ATOM 52 CB SER A 6 9.399 10.495 -17.621 1.00 0.00 C ATOM 53 OG SER A 6 9.478 10.488 -19.036 1.00 0.00 O ATOM 0 H SER A 6 10.503 8.071 -17.140 1.00 0.00 H new ATOM 0 HA SER A 6 11.501 10.853 -17.351 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.647 9.778 -17.292 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.076 11.477 -17.276 1.00 0.00 H new ATOM 0 HG SER A 6 8.602 10.711 -19.414 1.00 0.00 H new ATOM 59 N GLY A 7 10.367 11.467 -14.994 1.00 0.00 N ATOM 60 CA GLY A 7 10.258 11.689 -13.564 1.00 0.00 C ATOM 61 C GLY A 7 9.465 12.937 -13.229 1.00 0.00 C ATOM 62 O GLY A 7 10.027 14.026 -13.106 1.00 0.00 O ATOM 0 H GLY A 7 10.202 12.293 -15.570 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.782 10.825 -13.101 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.257 11.771 -13.135 1.00 0.00 H new ATOM 66 N THR A 8 8.152 12.781 -13.084 1.00 0.00 N ATOM 67 CA THR A 8 7.280 13.905 -12.765 1.00 0.00 C ATOM 68 C THR A 8 6.101 13.459 -11.907 1.00 0.00 C ATOM 69 O THR A 8 5.666 12.311 -11.981 1.00 0.00 O ATOM 70 CB THR A 8 6.745 14.581 -14.042 1.00 0.00 C ATOM 71 OG1 THR A 8 5.893 15.678 -13.695 1.00 0.00 O ATOM 72 CG2 THR A 8 5.977 13.586 -14.899 1.00 0.00 C ATOM 0 H THR A 8 7.670 11.888 -13.182 1.00 0.00 H new ATOM 0 HA THR A 8 7.881 14.623 -12.207 1.00 0.00 H new ATOM 0 HB THR A 8 7.595 14.950 -14.616 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.558 16.103 -14.512 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.609 14.086 -15.795 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.637 12.767 -15.185 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.134 13.191 -14.331 1.00 0.00 H new ATOM 80 N GLY A 9 5.587 14.376 -11.093 1.00 0.00 N ATOM 81 CA GLY A 9 4.462 14.058 -10.234 1.00 0.00 C ATOM 82 C GLY A 9 3.344 15.076 -10.342 1.00 0.00 C ATOM 83 O GLY A 9 3.595 16.275 -10.461 1.00 0.00 O ATOM 0 H GLY A 9 5.930 15.333 -11.013 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.078 13.072 -10.494 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.802 14.005 -9.200 1.00 0.00 H new ATOM 87 N VAL A 10 2.104 14.597 -10.304 1.00 0.00 N ATOM 88 CA VAL A 10 0.943 15.473 -10.399 1.00 0.00 C ATOM 89 C VAL A 10 0.020 15.296 -9.198 1.00 0.00 C ATOM 90 O VAL A 10 -0.291 16.256 -8.494 1.00 0.00 O ATOM 91 CB VAL A 10 0.144 15.207 -11.689 1.00 0.00 C ATOM 92 CG1 VAL A 10 -1.091 16.093 -11.745 1.00 0.00 C ATOM 93 CG2 VAL A 10 1.022 15.424 -12.913 1.00 0.00 C ATOM 0 H VAL A 10 1.878 13.607 -10.208 1.00 0.00 H new ATOM 0 HA VAL A 10 1.319 16.496 -10.417 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.184 14.168 -11.685 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.642 15.891 -12.663 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.728 15.884 -10.886 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.789 17.140 -11.726 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.442 15.232 -13.816 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.382 16.453 -12.925 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.872 14.743 -12.876 1.00 0.00 H new ATOM 103 N LYS A 11 -0.413 14.061 -8.969 1.00 0.00 N ATOM 104 CA LYS A 11 -1.299 13.755 -7.852 1.00 0.00 C ATOM 105 C LYS A 11 -0.507 13.236 -6.656 1.00 0.00 C ATOM 106 O LYS A 11 0.423 12.441 -6.795 1.00 0.00 O ATOM 107 CB LYS A 11 -2.346 12.721 -8.272 1.00 0.00 C ATOM 108 CG LYS A 11 -3.606 13.334 -8.859 1.00 0.00 C ATOM 109 CD LYS A 11 -4.386 12.324 -9.683 1.00 0.00 C ATOM 110 CE LYS A 11 -3.859 12.241 -11.108 1.00 0.00 C ATOM 111 NZ LYS A 11 -4.834 11.585 -12.022 1.00 0.00 N ATOM 0 H LYS A 11 -0.165 13.255 -9.543 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.804 14.675 -7.559 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.904 12.047 -9.006 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.616 12.117 -7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.236 13.713 -8.054 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.340 14.187 -9.484 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.323 11.343 -9.213 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.440 12.602 -9.699 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.638 13.244 -11.472 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.922 11.685 -11.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.438 11.548 -12.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.026 10.619 -11.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.720 12.130 -12.034 1.00 0.00 H new ATOM 125 N PRO A 12 -0.884 13.692 -5.453 1.00 0.00 N ATOM 126 CA PRO A 12 -0.223 13.285 -4.209 1.00 0.00 C ATOM 127 C PRO A 12 -0.504 11.829 -3.854 1.00 0.00 C ATOM 128 O PRO A 12 0.275 11.192 -3.145 1.00 0.00 O ATOM 129 CB PRO A 12 -0.833 14.219 -3.161 1.00 0.00 C ATOM 130 CG PRO A 12 -2.160 14.601 -3.720 1.00 0.00 C ATOM 131 CD PRO A 12 -1.984 14.641 -5.213 1.00 0.00 C ATOM 0 HA PRO A 12 0.862 13.355 -4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.938 13.719 -2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.205 15.095 -2.998 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.926 13.879 -3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.480 15.571 -3.339 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.894 14.341 -5.733 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.733 15.643 -5.561 1.00 0.00 H new ATOM 139 N TYR A 13 -1.620 11.308 -4.351 1.00 0.00 N ATOM 140 CA TYR A 13 -2.005 9.928 -4.083 1.00 0.00 C ATOM 141 C TYR A 13 -1.619 9.020 -5.247 1.00 0.00 C ATOM 142 O TYR A 13 -2.212 9.084 -6.322 1.00 0.00 O ATOM 143 CB TYR A 13 -3.510 9.835 -3.828 1.00 0.00 C ATOM 144 CG TYR A 13 -4.032 10.904 -2.894 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.966 10.743 -1.516 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.590 12.076 -3.391 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.443 11.717 -0.659 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.068 13.055 -2.542 1.00 0.00 C ATOM 149 CZ TYR A 13 -4.993 12.871 -1.177 1.00 0.00 C ATOM 150 OH TYR A 13 -5.467 13.844 -0.328 1.00 0.00 O ATOM 0 H TYR A 13 -2.274 11.821 -4.942 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.472 9.596 -3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.037 9.907 -4.780 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.740 8.855 -3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.535 9.841 -1.107 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.651 12.224 -4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.385 11.575 0.410 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.498 13.960 -2.945 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.821 14.592 -0.853 1.00 0.00 H new ATOM 160 N GLY A 14 -0.618 8.173 -5.022 1.00 0.00 N ATOM 161 CA GLY A 14 -0.169 7.263 -6.059 1.00 0.00 C ATOM 162 C GLY A 14 -0.081 5.829 -5.575 1.00 0.00 C ATOM 163 O GLY A 14 0.471 5.559 -4.508 1.00 0.00 O ATOM 0 H GLY A 14 -0.111 8.101 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.854 7.316 -6.906 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.809 7.582 -6.419 1.00 0.00 H new ATOM 167 N CYS A 15 -0.629 4.907 -6.359 1.00 0.00 N ATOM 168 CA CYS A 15 -0.613 3.493 -6.004 1.00 0.00 C ATOM 169 C CYS A 15 0.818 2.969 -5.924 1.00 0.00 C ATOM 170 O CYS A 15 1.687 3.387 -6.689 1.00 0.00 O ATOM 171 CB CYS A 15 -1.409 2.680 -7.027 1.00 0.00 C ATOM 172 SG CYS A 15 -1.988 1.068 -6.406 1.00 0.00 S ATOM 0 H CYS A 15 -1.090 5.114 -7.245 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.077 3.385 -5.024 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.271 3.265 -7.349 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.788 2.516 -7.908 1.00 0.00 H new ATOM 177 N SER A 16 1.055 2.051 -4.993 1.00 0.00 N ATOM 178 CA SER A 16 2.380 1.471 -4.809 1.00 0.00 C ATOM 179 C SER A 16 2.538 0.202 -5.642 1.00 0.00 C ATOM 180 O SER A 16 3.461 0.088 -6.448 1.00 0.00 O ATOM 181 CB SER A 16 2.624 1.159 -3.332 1.00 0.00 C ATOM 182 OG SER A 16 3.141 2.289 -2.650 1.00 0.00 O ATOM 0 H SER A 16 0.346 1.692 -4.354 1.00 0.00 H new ATOM 0 HA SER A 16 3.118 2.200 -5.145 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.691 0.844 -2.865 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.322 0.326 -3.244 1.00 0.00 H new ATOM 0 HG SER A 16 3.287 2.064 -1.707 1.00 0.00 H new ATOM 188 N GLN A 17 1.631 -0.748 -5.439 1.00 0.00 N ATOM 189 CA GLN A 17 1.670 -2.009 -6.170 1.00 0.00 C ATOM 190 C GLN A 17 1.918 -1.769 -7.656 1.00 0.00 C ATOM 191 O GLN A 17 2.674 -2.501 -8.296 1.00 0.00 O ATOM 192 CB GLN A 17 0.361 -2.775 -5.976 1.00 0.00 C ATOM 193 CG GLN A 17 0.193 -3.350 -4.578 1.00 0.00 C ATOM 194 CD GLN A 17 0.987 -4.625 -4.373 1.00 0.00 C ATOM 195 OE1 GLN A 17 0.582 -5.700 -4.816 1.00 0.00 O ATOM 196 NE2 GLN A 17 2.125 -4.512 -3.698 1.00 0.00 N ATOM 0 H GLN A 17 0.861 -0.669 -4.775 1.00 0.00 H new ATOM 0 HA GLN A 17 2.493 -2.604 -5.775 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.475 -2.109 -6.189 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.314 -3.587 -6.702 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.508 -2.608 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.863 -3.551 -4.396 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.423 -3.601 -3.349 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.702 -5.336 -3.529 1.00 0.00 H new ATOM 205 N CYS A 18 1.276 -0.741 -8.199 1.00 0.00 N ATOM 206 CA CYS A 18 1.425 -0.405 -9.610 1.00 0.00 C ATOM 207 C CYS A 18 1.703 1.085 -9.788 1.00 0.00 C ATOM 208 O CYS A 18 1.839 1.822 -8.812 1.00 0.00 O ATOM 209 CB CYS A 18 0.165 -0.795 -10.385 1.00 0.00 C ATOM 210 SG CYS A 18 -1.334 0.102 -9.867 1.00 0.00 S ATOM 0 H CYS A 18 0.647 -0.126 -7.683 1.00 0.00 H new ATOM 0 HA CYS A 18 2.273 -0.965 -10.003 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.334 -0.615 -11.447 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.005 -1.865 -10.266 1.00 0.00 H new ATOM 215 N ALA A 19 1.788 1.520 -11.041 1.00 0.00 N ATOM 216 CA ALA A 19 2.048 2.921 -11.347 1.00 0.00 C ATOM 217 C ALA A 19 0.756 3.659 -11.681 1.00 0.00 C ATOM 218 O ALA A 19 0.478 3.950 -12.845 1.00 0.00 O ATOM 219 CB ALA A 19 3.036 3.035 -12.498 1.00 0.00 C ATOM 0 H ALA A 19 1.681 0.922 -11.860 1.00 0.00 H new ATOM 0 HA ALA A 19 2.483 3.386 -10.462 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.221 4.087 -12.716 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.973 2.551 -12.222 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.623 2.549 -13.382 1.00 0.00 H new ATOM 225 N LYS A 20 -0.032 3.959 -10.654 1.00 0.00 N ATOM 226 CA LYS A 20 -1.295 4.664 -10.837 1.00 0.00 C ATOM 227 C LYS A 20 -1.380 5.878 -9.918 1.00 0.00 C ATOM 228 O LYS A 20 -0.796 5.891 -8.834 1.00 0.00 O ATOM 229 CB LYS A 20 -2.471 3.723 -10.567 1.00 0.00 C ATOM 230 CG LYS A 20 -2.703 2.706 -11.671 1.00 0.00 C ATOM 231 CD LYS A 20 -3.660 3.236 -12.726 1.00 0.00 C ATOM 232 CE LYS A 20 -2.918 3.966 -13.835 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.792 4.219 -15.014 1.00 0.00 N ATOM 0 H LYS A 20 0.182 3.724 -9.685 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.343 5.009 -11.870 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.295 3.195 -9.630 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.376 4.315 -10.434 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.751 2.450 -12.137 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.105 1.788 -11.242 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.229 2.409 -13.151 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.378 3.912 -12.261 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.538 4.914 -13.455 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.054 3.377 -14.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.249 4.718 -15.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.135 3.313 -15.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.603 4.803 -14.726 1.00 0.00 H new ATOM 247 N THR A 21 -2.112 6.897 -10.357 1.00 0.00 N ATOM 248 CA THR A 21 -2.273 8.115 -9.573 1.00 0.00 C ATOM 249 C THR A 21 -3.745 8.402 -9.299 1.00 0.00 C ATOM 250 O THR A 21 -4.627 7.884 -9.985 1.00 0.00 O ATOM 251 CB THR A 21 -1.649 9.329 -10.287 1.00 0.00 C ATOM 252 OG1 THR A 21 -2.035 9.338 -11.666 1.00 0.00 O ATOM 253 CG2 THR A 21 -0.132 9.299 -10.180 1.00 0.00 C ATOM 0 H THR A 21 -2.603 6.903 -11.251 1.00 0.00 H new ATOM 0 HA THR A 21 -1.755 7.953 -8.628 1.00 0.00 H new ATOM 0 HB THR A 21 -2.014 10.235 -9.802 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.636 10.114 -12.112 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.286 10.166 -10.692 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.159 9.322 -9.130 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.247 8.387 -10.642 1.00 0.00 H new ATOM 261 N PHE A 22 -4.004 9.231 -8.294 1.00 0.00 N ATOM 262 CA PHE A 22 -5.371 9.587 -7.929 1.00 0.00 C ATOM 263 C PHE A 22 -5.405 10.916 -7.180 1.00 0.00 C ATOM 264 O PHE A 22 -4.447 11.283 -6.500 1.00 0.00 O ATOM 265 CB PHE A 22 -5.994 8.487 -7.068 1.00 0.00 C ATOM 266 CG PHE A 22 -5.998 7.138 -7.728 1.00 0.00 C ATOM 267 CD1 PHE A 22 -4.864 6.342 -7.715 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.136 6.666 -8.362 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.866 5.100 -8.323 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.144 5.425 -8.972 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.007 4.641 -8.951 1.00 0.00 C ATOM 0 H PHE A 22 -3.286 9.669 -7.717 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.950 9.692 -8.846 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.448 8.420 -6.127 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.019 8.766 -6.823 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.969 6.695 -7.225 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.028 7.275 -8.380 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.975 4.489 -8.307 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.037 5.070 -9.464 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.010 3.671 -9.425 1.00 0.00 H new ATOM 281 N SER A 23 -6.517 11.633 -7.312 1.00 0.00 N ATOM 282 CA SER A 23 -6.676 12.924 -6.652 1.00 0.00 C ATOM 283 C SER A 23 -7.362 12.761 -5.299 1.00 0.00 C ATOM 284 O SER A 23 -7.130 13.541 -4.374 1.00 0.00 O ATOM 285 CB SER A 23 -7.484 13.876 -7.536 1.00 0.00 C ATOM 286 OG SER A 23 -6.828 14.105 -8.771 1.00 0.00 O ATOM 0 H SER A 23 -7.320 11.342 -7.869 1.00 0.00 H new ATOM 0 HA SER A 23 -5.684 13.346 -6.488 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.473 13.456 -7.718 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.630 14.823 -7.017 1.00 0.00 H new ATOM 0 HG SER A 23 -7.365 14.715 -9.319 1.00 0.00 H new ATOM 292 N LEU A 24 -8.209 11.743 -5.191 1.00 0.00 N ATOM 293 CA LEU A 24 -8.931 11.477 -3.952 1.00 0.00 C ATOM 294 C LEU A 24 -8.558 10.109 -3.388 1.00 0.00 C ATOM 295 O LEU A 24 -8.670 9.092 -4.072 1.00 0.00 O ATOM 296 CB LEU A 24 -10.440 11.548 -4.192 1.00 0.00 C ATOM 297 CG LEU A 24 -10.948 12.803 -4.902 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.321 12.555 -5.507 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.993 13.980 -3.939 1.00 0.00 C ATOM 0 H LEU A 24 -8.412 11.089 -5.946 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.649 12.239 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.736 10.678 -4.778 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.945 11.470 -3.229 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.256 13.046 -5.709 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.666 13.459 -6.008 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.259 11.741 -6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.023 12.287 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.357 14.864 -4.462 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.662 13.747 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.992 14.173 -3.553 1.00 0.00 H new ATOM 311 N LYS A 25 -8.116 10.093 -2.135 1.00 0.00 N ATOM 312 CA LYS A 25 -7.729 8.850 -1.476 1.00 0.00 C ATOM 313 C LYS A 25 -8.771 7.762 -1.714 1.00 0.00 C ATOM 314 O LYS A 25 -8.430 6.622 -2.029 1.00 0.00 O ATOM 315 CB LYS A 25 -7.549 9.080 0.026 1.00 0.00 C ATOM 316 CG LYS A 25 -6.627 8.072 0.689 1.00 0.00 C ATOM 317 CD LYS A 25 -6.399 8.405 2.154 1.00 0.00 C ATOM 318 CE LYS A 25 -5.686 7.274 2.879 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.722 7.452 4.357 1.00 0.00 N ATOM 0 H LYS A 25 -8.017 10.926 -1.555 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.782 8.521 -1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.153 10.083 0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.525 9.041 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.057 7.074 0.604 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.671 8.053 0.166 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.809 9.318 2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.356 8.601 2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.151 6.324 2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.650 7.225 2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.226 6.661 4.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.255 8.346 4.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.710 7.474 4.680 1.00 0.00 H new ATOM 333 N SER A 26 -10.041 8.121 -1.562 1.00 0.00 N ATOM 334 CA SER A 26 -11.133 7.174 -1.757 1.00 0.00 C ATOM 335 C SER A 26 -10.924 6.361 -3.031 1.00 0.00 C ATOM 336 O SER A 26 -10.969 5.132 -3.009 1.00 0.00 O ATOM 337 CB SER A 26 -12.471 7.912 -1.823 1.00 0.00 C ATOM 338 OG SER A 26 -12.484 8.852 -2.883 1.00 0.00 O ATOM 0 H SER A 26 -10.340 9.062 -1.304 1.00 0.00 H new ATOM 0 HA SER A 26 -11.145 6.491 -0.908 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.279 7.194 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.655 8.423 -0.878 1.00 0.00 H new ATOM 0 HG SER A 26 -13.351 9.309 -2.904 1.00 0.00 H new ATOM 344 N GLN A 27 -10.697 7.058 -4.140 1.00 0.00 N ATOM 345 CA GLN A 27 -10.482 6.402 -5.424 1.00 0.00 C ATOM 346 C GLN A 27 -9.399 5.334 -5.315 1.00 0.00 C ATOM 347 O GLN A 27 -9.634 4.163 -5.615 1.00 0.00 O ATOM 348 CB GLN A 27 -10.097 7.430 -6.489 1.00 0.00 C ATOM 349 CG GLN A 27 -11.259 8.295 -6.949 1.00 0.00 C ATOM 350 CD GLN A 27 -12.259 7.528 -7.793 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.221 6.299 -7.856 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.159 8.252 -8.447 1.00 0.00 N ATOM 0 H GLN A 27 -10.657 8.077 -4.175 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.414 5.919 -5.717 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.311 8.073 -6.094 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.680 6.909 -7.351 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.766 8.709 -6.078 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.875 9.138 -7.524 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.153 9.269 -8.365 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.857 7.792 -9.031 1.00 0.00 H new ATOM 361 N LEU A 28 -8.211 5.745 -4.886 1.00 0.00 N ATOM 362 CA LEU A 28 -7.090 4.824 -4.738 1.00 0.00 C ATOM 363 C LEU A 28 -7.494 3.602 -3.919 1.00 0.00 C ATOM 364 O LEU A 28 -7.317 2.464 -4.356 1.00 0.00 O ATOM 365 CB LEU A 28 -5.908 5.531 -4.071 1.00 0.00 C ATOM 366 CG LEU A 28 -4.818 4.623 -3.501 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.051 3.940 -4.623 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.872 5.418 -2.613 1.00 0.00 C ATOM 0 H LEU A 28 -7.999 6.711 -4.634 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.792 4.490 -5.732 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.451 6.199 -4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.292 6.155 -3.264 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.294 3.853 -2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.279 3.298 -4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.737 3.338 -5.218 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.586 4.694 -5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.103 4.756 -2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.403 6.209 -3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.432 5.859 -1.788 1.00 0.00 H new ATOM 380 N ILE A 29 -8.038 3.845 -2.732 1.00 0.00 N ATOM 381 CA ILE A 29 -8.471 2.764 -1.855 1.00 0.00 C ATOM 382 C ILE A 29 -9.335 1.758 -2.607 1.00 0.00 C ATOM 383 O ILE A 29 -9.148 0.548 -2.483 1.00 0.00 O ATOM 384 CB ILE A 29 -9.261 3.302 -0.647 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.391 4.255 0.176 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.757 2.151 0.216 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.167 5.038 1.212 1.00 0.00 C ATOM 0 H ILE A 29 -8.190 4.781 -2.355 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.569 2.267 -1.497 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.126 3.855 -1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.610 3.682 0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.893 4.953 -0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.313 2.547 1.066 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.408 1.507 -0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.906 1.574 0.577 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.487 5.693 1.758 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.931 5.639 0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.643 4.348 1.908 1.00 0.00 H new ATOM 399 N VAL A 30 -10.282 2.267 -3.388 1.00 0.00 N ATOM 400 CA VAL A 30 -11.174 1.414 -4.164 1.00 0.00 C ATOM 401 C VAL A 30 -10.415 0.679 -5.262 1.00 0.00 C ATOM 402 O VAL A 30 -10.588 -0.525 -5.453 1.00 0.00 O ATOM 403 CB VAL A 30 -12.316 2.228 -4.801 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.175 1.339 -5.688 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.159 2.895 -3.724 1.00 0.00 C ATOM 0 H VAL A 30 -10.451 3.267 -3.500 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.598 0.687 -3.471 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.879 3.009 -5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.977 1.931 -6.129 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.560 0.913 -6.481 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.605 0.535 -5.090 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.961 3.466 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.588 2.133 -3.073 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.533 3.565 -3.135 1.00 0.00 H new ATOM 415 N HIS A 31 -9.572 1.411 -5.983 1.00 0.00 N ATOM 416 CA HIS A 31 -8.784 0.829 -7.064 1.00 0.00 C ATOM 417 C HIS A 31 -7.918 -0.317 -6.547 1.00 0.00 C ATOM 418 O HIS A 31 -7.776 -1.345 -7.208 1.00 0.00 O ATOM 419 CB HIS A 31 -7.903 1.896 -7.714 1.00 0.00 C ATOM 420 CG HIS A 31 -6.676 1.342 -8.370 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.684 0.784 -9.631 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.397 1.264 -7.933 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.463 0.385 -9.941 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.663 0.665 -8.928 1.00 0.00 N ATOM 0 H HIS A 31 -9.417 2.409 -5.838 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.473 0.434 -7.811 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.490 2.436 -8.457 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.604 2.620 -6.956 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.504 0.693 -10.231 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.023 1.608 -6.980 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.169 -0.089 -10.866 1.00 0.00 H new ATOM 432 N GLN A 32 -7.341 -0.129 -5.365 1.00 0.00 N ATOM 433 CA GLN A 32 -6.487 -1.146 -4.762 1.00 0.00 C ATOM 434 C GLN A 32 -7.104 -2.533 -4.913 1.00 0.00 C ATOM 435 O GLN A 32 -6.426 -3.487 -5.296 1.00 0.00 O ATOM 436 CB GLN A 32 -6.255 -0.836 -3.282 1.00 0.00 C ATOM 437 CG GLN A 32 -5.044 0.046 -3.028 1.00 0.00 C ATOM 438 CD GLN A 32 -4.483 -0.122 -1.630 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.555 -0.901 -1.410 1.00 0.00 O ATOM 440 NE2 GLN A 32 -5.044 0.610 -0.675 1.00 0.00 N ATOM 0 H GLN A 32 -7.449 0.717 -4.806 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.529 -1.135 -5.282 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.141 -0.347 -2.879 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -6.132 -1.773 -2.738 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.269 -0.189 -3.757 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.320 1.089 -3.182 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.811 1.243 -0.902 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.708 0.539 0.285 1.00 0.00 H new ATOM 449 N ARG A 33 -8.394 -2.638 -4.608 1.00 0.00 N ATOM 450 CA ARG A 33 -9.102 -3.909 -4.708 1.00 0.00 C ATOM 451 C ARG A 33 -8.835 -4.575 -6.055 1.00 0.00 C ATOM 452 O ARG A 33 -8.656 -5.790 -6.133 1.00 0.00 O ATOM 453 CB ARG A 33 -10.605 -3.695 -4.521 1.00 0.00 C ATOM 454 CG ARG A 33 -10.998 -3.351 -3.094 1.00 0.00 C ATOM 455 CD ARG A 33 -12.408 -2.786 -3.026 1.00 0.00 C ATOM 456 NE ARG A 33 -13.412 -3.767 -3.430 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.705 -3.653 -3.151 1.00 0.00 C ATOM 458 NH1 ARG A 33 -15.150 -2.605 -2.472 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.557 -4.588 -3.553 1.00 0.00 N ATOM 0 H ARG A 33 -8.970 -1.858 -4.290 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.735 -4.565 -3.919 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.934 -2.894 -5.183 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.133 -4.598 -4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.932 -4.244 -2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.294 -2.626 -2.686 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.616 -2.452 -2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.478 -1.909 -3.670 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.103 -4.585 -3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.499 -1.884 -2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -16.144 -2.520 -2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -15.219 -5.395 -4.077 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.550 -4.499 -3.338 1.00 0.00 H new ATOM 473 N SER A 34 -8.810 -3.771 -7.113 1.00 0.00 N ATOM 474 CA SER A 34 -8.570 -4.283 -8.457 1.00 0.00 C ATOM 475 C SER A 34 -7.546 -5.413 -8.433 1.00 0.00 C ATOM 476 O SER A 34 -7.801 -6.509 -8.934 1.00 0.00 O ATOM 477 CB SER A 34 -8.085 -3.159 -9.374 1.00 0.00 C ATOM 478 OG SER A 34 -7.662 -3.670 -10.627 1.00 0.00 O ATOM 0 H SER A 34 -8.953 -2.762 -7.065 1.00 0.00 H new ATOM 0 HA SER A 34 -9.510 -4.677 -8.843 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.887 -2.436 -9.524 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.262 -2.627 -8.898 1.00 0.00 H new ATOM 0 HG SER A 34 -7.358 -2.932 -11.196 1.00 0.00 H new ATOM 484 N HIS A 35 -6.385 -5.139 -7.846 1.00 0.00 N ATOM 485 CA HIS A 35 -5.321 -6.132 -7.755 1.00 0.00 C ATOM 486 C HIS A 35 -5.827 -7.412 -7.096 1.00 0.00 C ATOM 487 O HIS A 35 -5.678 -8.506 -7.642 1.00 0.00 O ATOM 488 CB HIS A 35 -4.138 -5.572 -6.965 1.00 0.00 C ATOM 489 CG HIS A 35 -3.646 -4.253 -7.478 1.00 0.00 C ATOM 490 ND1 HIS A 35 -3.048 -4.101 -8.711 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.668 -3.021 -6.917 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.722 -2.833 -8.886 1.00 0.00 C ATOM 493 NE2 HIS A 35 -3.088 -2.156 -7.812 1.00 0.00 N ATOM 0 H HIS A 35 -6.157 -4.238 -7.426 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.993 -6.370 -8.767 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.429 -5.461 -5.921 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.320 -6.292 -6.993 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.883 -4.850 -9.383 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.067 -2.766 -5.946 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.238 -2.420 -9.759 1.00 0.00 H new ATOM 501 N THR A 36 -6.426 -7.268 -5.918 1.00 0.00 N ATOM 502 CA THR A 36 -6.953 -8.412 -5.184 1.00 0.00 C ATOM 503 C THR A 36 -7.850 -9.269 -6.070 1.00 0.00 C ATOM 504 O THR A 36 -8.975 -8.885 -6.385 1.00 0.00 O ATOM 505 CB THR A 36 -7.751 -7.965 -3.944 1.00 0.00 C ATOM 506 OG1 THR A 36 -6.903 -7.229 -3.055 1.00 0.00 O ATOM 507 CG2 THR A 36 -8.337 -9.165 -3.216 1.00 0.00 C ATOM 0 H THR A 36 -6.558 -6.370 -5.452 1.00 0.00 H new ATOM 0 HA THR A 36 -6.095 -9.002 -4.862 1.00 0.00 H new ATOM 0 HB THR A 36 -8.570 -7.327 -4.277 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.418 -6.947 -2.270 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.896 -8.824 -2.344 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.005 -9.707 -3.886 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.531 -9.825 -2.895 1.00 0.00 H new ATOM 515 N GLY A 37 -7.344 -10.432 -6.468 1.00 0.00 N ATOM 516 CA GLY A 37 -8.113 -11.325 -7.314 1.00 0.00 C ATOM 517 C GLY A 37 -7.562 -11.408 -8.723 1.00 0.00 C ATOM 518 O GLY A 37 -6.850 -12.353 -9.064 1.00 0.00 O ATOM 0 H GLY A 37 -6.415 -10.772 -6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.122 -12.321 -6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.147 -10.984 -7.351 1.00 0.00 H new ATOM 522 N VAL A 38 -7.892 -10.418 -9.546 1.00 0.00 N ATOM 523 CA VAL A 38 -7.425 -10.382 -10.926 1.00 0.00 C ATOM 524 C VAL A 38 -5.967 -10.814 -11.024 1.00 0.00 C ATOM 525 O VAL A 38 -5.606 -11.637 -11.866 1.00 0.00 O ATOM 526 CB VAL A 38 -7.575 -8.975 -11.534 1.00 0.00 C ATOM 527 CG1 VAL A 38 -7.009 -8.939 -12.945 1.00 0.00 C ATOM 528 CG2 VAL A 38 -9.034 -8.544 -11.525 1.00 0.00 C ATOM 0 H VAL A 38 -8.482 -9.629 -9.280 1.00 0.00 H new ATOM 0 HA VAL A 38 -8.046 -11.080 -11.488 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.008 -8.272 -10.923 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.124 -7.937 -13.358 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.951 -9.202 -12.920 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.545 -9.653 -13.570 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.122 -7.548 -11.958 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -9.625 -9.248 -12.111 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.402 -8.527 -10.499 1.00 0.00 H new ATOM 538 N LYS A 39 -5.130 -10.253 -10.158 1.00 0.00 N ATOM 539 CA LYS A 39 -3.709 -10.580 -10.144 1.00 0.00 C ATOM 540 C LYS A 39 -3.498 -12.090 -10.168 1.00 0.00 C ATOM 541 O LYS A 39 -4.256 -12.857 -9.574 1.00 0.00 O ATOM 542 CB LYS A 39 -3.039 -9.980 -8.906 1.00 0.00 C ATOM 543 CG LYS A 39 -3.593 -10.513 -7.596 1.00 0.00 C ATOM 544 CD LYS A 39 -3.262 -9.591 -6.434 1.00 0.00 C ATOM 545 CE LYS A 39 -1.936 -9.962 -5.789 1.00 0.00 C ATOM 546 NZ LYS A 39 -1.457 -8.904 -4.857 1.00 0.00 N ATOM 0 H LYS A 39 -5.412 -9.569 -9.456 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.255 -10.153 -11.038 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.969 -10.183 -8.948 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.159 -8.897 -8.927 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.674 -10.625 -7.676 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.183 -11.504 -7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.221 -8.560 -6.786 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.057 -9.642 -5.690 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.046 -10.901 -5.247 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.189 -10.128 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.551 -9.195 -4.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.327 -8.014 -5.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.158 -8.763 -4.102 1.00 0.00 H new ATOM 560 N PRO A 40 -2.443 -12.530 -10.871 1.00 0.00 N ATOM 561 CA PRO A 40 -2.107 -13.952 -10.987 1.00 0.00 C ATOM 562 C PRO A 40 -1.601 -14.538 -9.673 1.00 0.00 C ATOM 563 O PRO A 40 -1.094 -13.815 -8.815 1.00 0.00 O ATOM 564 CB PRO A 40 -0.999 -13.969 -12.043 1.00 0.00 C ATOM 565 CG PRO A 40 -0.383 -12.615 -11.967 1.00 0.00 C ATOM 566 CD PRO A 40 -1.497 -11.673 -11.605 1.00 0.00 C ATOM 0 HA PRO A 40 -2.975 -14.556 -11.251 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.267 -14.749 -11.836 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.402 -14.165 -13.037 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.409 -12.588 -11.219 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.069 -12.338 -12.920 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.141 -10.848 -10.989 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.956 -11.234 -12.491 1.00 0.00 H new ATOM 574 N SER A 41 -1.741 -15.851 -9.523 1.00 0.00 N ATOM 575 CA SER A 41 -1.300 -16.533 -8.312 1.00 0.00 C ATOM 576 C SER A 41 0.222 -16.524 -8.206 1.00 0.00 C ATOM 577 O SER A 41 0.909 -17.254 -8.919 1.00 0.00 O ATOM 578 CB SER A 41 -1.815 -17.973 -8.296 1.00 0.00 C ATOM 579 OG SER A 41 -3.083 -18.055 -7.668 1.00 0.00 O ATOM 0 H SER A 41 -2.156 -16.464 -10.225 1.00 0.00 H new ATOM 0 HA SER A 41 -1.709 -15.999 -7.455 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.887 -18.348 -9.317 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.104 -18.611 -7.771 1.00 0.00 H new ATOM 0 HG SER A 41 -3.391 -18.985 -7.672 1.00 0.00 H new ATOM 585 N GLY A 42 0.742 -15.690 -7.311 1.00 0.00 N ATOM 586 CA GLY A 42 2.179 -15.600 -7.127 1.00 0.00 C ATOM 587 C GLY A 42 2.659 -16.378 -5.918 1.00 0.00 C ATOM 588 O GLY A 42 1.867 -16.926 -5.151 1.00 0.00 O ATOM 0 H GLY A 42 0.194 -15.075 -6.710 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.681 -15.975 -8.019 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.463 -14.553 -7.018 1.00 0.00 H new ATOM 592 N PRO A 43 3.986 -16.434 -5.734 1.00 0.00 N ATOM 593 CA PRO A 43 4.601 -17.148 -4.611 1.00 0.00 C ATOM 594 C PRO A 43 4.346 -16.457 -3.276 1.00 0.00 C ATOM 595 O PRO A 43 5.147 -15.637 -2.828 1.00 0.00 O ATOM 596 CB PRO A 43 6.093 -17.125 -4.950 1.00 0.00 C ATOM 597 CG PRO A 43 6.265 -15.929 -5.821 1.00 0.00 C ATOM 598 CD PRO A 43 4.990 -15.803 -6.608 1.00 0.00 C ATOM 0 HA PRO A 43 4.193 -18.152 -4.493 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.702 -17.050 -4.049 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.396 -18.037 -5.465 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.445 -15.035 -5.225 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.122 -16.049 -6.483 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.746 -14.761 -6.813 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.060 -16.310 -7.571 1.00 0.00 H new ATOM 606 N SER A 44 3.227 -16.795 -2.643 1.00 0.00 N ATOM 607 CA SER A 44 2.866 -16.205 -1.360 1.00 0.00 C ATOM 608 C SER A 44 3.072 -17.203 -0.225 1.00 0.00 C ATOM 609 O SER A 44 3.089 -18.414 -0.445 1.00 0.00 O ATOM 610 CB SER A 44 1.410 -15.735 -1.383 1.00 0.00 C ATOM 611 OG SER A 44 0.524 -16.828 -1.549 1.00 0.00 O ATOM 0 H SER A 44 2.555 -17.475 -2.998 1.00 0.00 H new ATOM 0 HA SER A 44 3.515 -15.347 -1.187 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.178 -15.213 -0.455 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.268 -15.021 -2.194 1.00 0.00 H new ATOM 0 HG SER A 44 -0.400 -16.502 -1.559 1.00 0.00 H new ATOM 617 N SER A 45 3.229 -16.685 0.989 1.00 0.00 N ATOM 618 CA SER A 45 3.439 -17.530 2.159 1.00 0.00 C ATOM 619 C SER A 45 2.106 -17.990 2.742 1.00 0.00 C ATOM 620 O SER A 45 1.888 -19.182 2.956 1.00 0.00 O ATOM 621 CB SER A 45 4.240 -16.776 3.222 1.00 0.00 C ATOM 622 OG SER A 45 5.628 -16.820 2.940 1.00 0.00 O ATOM 0 H SER A 45 3.215 -15.685 1.188 1.00 0.00 H new ATOM 0 HA SER A 45 4.002 -18.409 1.846 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.907 -15.739 3.265 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.051 -17.213 4.203 1.00 0.00 H new ATOM 0 HG SER A 45 6.118 -16.330 3.633 1.00 0.00 H new ATOM 628 N GLY A 46 1.217 -17.035 2.997 1.00 0.00 N ATOM 629 CA GLY A 46 -0.083 -17.361 3.553 1.00 0.00 C ATOM 630 C GLY A 46 -0.516 -16.383 4.627 1.00 0.00 C ATOM 631 O GLY A 46 -1.685 -16.002 4.654 1.00 0.00 O ATOM 0 H GLY A 46 1.374 -16.041 2.828 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.824 -17.370 2.754 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.054 -18.367 3.972 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.943 -0.143 -8.169 1.00 0.00 ZN