USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 268 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 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 23 SER OG : rot 180:sc= 0.686 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -156:sc= 0.775 (180deg=0) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 19 THR OG1 : rot 70:sc= 0.66 USER MOD Set 2.3: A 24 ASN : amide:sc= 0.763 K(o=1.4,f=0.86) USER MOD Set 3.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 29 MET CE :methyl 153:sc= -0.0799 (180deg=-0.978) USER MOD Set 4.1: A 2 SER OG : rot 149:sc= 0.864 USER MOD Set 4.2: A 5 SER OG : rot -170:sc= 0.759 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0814 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= 0.668 (180deg=0.581) USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= 1.27 (180deg=1.15) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 33 SER OG : rot 72:sc= 0.783 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.405 -7.417 12.260 1.00 0.00 N ATOM 2 CA GLY A 1 -7.726 -7.447 10.815 1.00 0.00 C ATOM 3 C GLY A 1 -8.994 -8.242 10.529 1.00 0.00 C ATOM 4 O GLY A 1 -9.728 -8.614 11.446 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.279 -6.431 12.567 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.183 -7.850 12.797 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.528 -7.948 12.432 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.847 -6.427 10.449 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.892 -7.885 10.267 1.00 0.00 H new ATOM 10 N SER A 2 -9.266 -8.511 9.247 1.00 0.00 N ATOM 11 CA SER A 2 -10.446 -9.269 8.789 1.00 0.00 C ATOM 12 C SER A 2 -10.323 -10.788 8.984 1.00 0.00 C ATOM 13 O SER A 2 -11.331 -11.459 9.217 1.00 0.00 O ATOM 14 CB SER A 2 -10.705 -8.971 7.306 1.00 0.00 C ATOM 15 OG SER A 2 -9.555 -9.282 6.534 1.00 0.00 O ATOM 0 H SER A 2 -8.665 -8.205 8.482 1.00 0.00 H new ATOM 0 HA SER A 2 -11.280 -8.940 9.409 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.556 -9.554 6.954 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.964 -7.920 7.179 1.00 0.00 H new ATOM 0 HG SER A 2 -9.830 -9.571 5.639 1.00 0.00 H new ATOM 21 N SER A 3 -9.099 -11.326 8.894 1.00 0.00 N ATOM 22 CA SER A 3 -8.694 -12.747 8.993 1.00 0.00 C ATOM 23 C SER A 3 -9.285 -13.721 7.953 1.00 0.00 C ATOM 24 O SER A 3 -8.603 -14.669 7.557 1.00 0.00 O ATOM 25 CB SER A 3 -8.905 -13.281 10.417 1.00 0.00 C ATOM 26 OG SER A 3 -8.195 -12.491 11.363 1.00 0.00 O ATOM 0 H SER A 3 -8.288 -10.728 8.735 1.00 0.00 H new ATOM 0 HA SER A 3 -7.633 -12.721 8.744 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.968 -13.277 10.658 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.569 -14.316 10.476 1.00 0.00 H new ATOM 0 HG SER A 3 -8.344 -12.847 12.264 1.00 0.00 H new ATOM 32 N GLY A 4 -10.514 -13.505 7.473 1.00 0.00 N ATOM 33 CA GLY A 4 -11.181 -14.327 6.454 1.00 0.00 C ATOM 34 C GLY A 4 -10.798 -14.005 5.001 1.00 0.00 C ATOM 35 O GLY A 4 -11.062 -14.813 4.105 1.00 0.00 O ATOM 0 H GLY A 4 -11.092 -12.728 7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.953 -15.375 6.649 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.259 -14.209 6.563 1.00 0.00 H new ATOM 39 N SER A 5 -10.175 -12.848 4.744 1.00 0.00 N ATOM 40 CA SER A 5 -9.775 -12.403 3.400 1.00 0.00 C ATOM 41 C SER A 5 -8.612 -13.228 2.830 1.00 0.00 C ATOM 42 O SER A 5 -7.622 -13.484 3.522 1.00 0.00 O ATOM 43 CB SER A 5 -9.381 -10.919 3.413 1.00 0.00 C ATOM 44 OG SER A 5 -10.428 -10.113 3.935 1.00 0.00 O ATOM 0 H SER A 5 -9.930 -12.182 5.476 1.00 0.00 H new ATOM 0 HA SER A 5 -10.642 -12.551 2.756 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.481 -10.784 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.140 -10.595 2.400 1.00 0.00 H new ATOM 0 HG SER A 5 -10.217 -9.167 3.787 1.00 0.00 H new ATOM 50 N SER A 6 -8.701 -13.605 1.549 1.00 0.00 N ATOM 51 CA SER A 6 -7.638 -14.339 0.833 1.00 0.00 C ATOM 52 C SER A 6 -6.457 -13.432 0.439 1.00 0.00 C ATOM 53 O SER A 6 -5.300 -13.864 0.431 1.00 0.00 O ATOM 54 CB SER A 6 -8.245 -15.016 -0.404 1.00 0.00 C ATOM 55 OG SER A 6 -7.318 -15.902 -1.008 1.00 0.00 O ATOM 0 H SER A 6 -9.518 -13.410 0.971 1.00 0.00 H new ATOM 0 HA SER A 6 -7.231 -15.093 1.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.143 -15.564 -0.119 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.550 -14.257 -1.125 1.00 0.00 H new ATOM 0 HG SER A 6 -7.730 -16.321 -1.792 1.00 0.00 H new ATOM 61 N GLY A 7 -6.732 -12.152 0.161 1.00 0.00 N ATOM 62 CA GLY A 7 -5.741 -11.126 -0.185 1.00 0.00 C ATOM 63 C GLY A 7 -6.375 -9.770 -0.519 1.00 0.00 C ATOM 64 O GLY A 7 -7.599 -9.614 -0.470 1.00 0.00 O ATOM 0 H GLY A 7 -7.685 -11.789 0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.048 -11.002 0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.155 -11.467 -1.039 1.00 0.00 H new ATOM 68 N LYS A 8 -5.531 -8.787 -0.853 1.00 0.00 N ATOM 69 CA LYS A 8 -5.910 -7.414 -1.248 1.00 0.00 C ATOM 70 C LYS A 8 -5.284 -7.024 -2.604 1.00 0.00 C ATOM 71 O LYS A 8 -4.198 -7.513 -2.928 1.00 0.00 O ATOM 72 CB LYS A 8 -5.459 -6.409 -0.173 1.00 0.00 C ATOM 73 CG LYS A 8 -6.349 -6.269 1.072 1.00 0.00 C ATOM 74 CD LYS A 8 -6.134 -7.364 2.130 1.00 0.00 C ATOM 75 CE LYS A 8 -6.708 -6.952 3.494 1.00 0.00 C ATOM 76 NZ LYS A 8 -5.824 -6.000 4.225 1.00 0.00 N ATOM 0 H LYS A 8 -4.521 -8.927 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.995 -7.388 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.459 -6.692 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.375 -5.428 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.164 -5.297 1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.394 -6.281 0.761 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.608 -8.288 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.068 -7.570 2.230 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.687 -6.495 3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.860 -7.842 4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.340 -5.598 5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.980 -6.503 4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.534 -5.234 3.584 1.00 0.00 H new ATOM 90 N PRO A 9 -5.913 -6.115 -3.376 1.00 0.00 N ATOM 91 CA PRO A 9 -5.411 -5.649 -4.671 1.00 0.00 C ATOM 92 C PRO A 9 -4.174 -4.735 -4.575 1.00 0.00 C ATOM 93 O PRO A 9 -3.273 -4.851 -5.408 1.00 0.00 O ATOM 94 CB PRO A 9 -6.587 -4.921 -5.329 1.00 0.00 C ATOM 95 CG PRO A 9 -7.373 -4.408 -4.127 1.00 0.00 C ATOM 96 CD PRO A 9 -7.223 -5.543 -3.123 1.00 0.00 C ATOM 0 HA PRO A 9 -5.062 -6.500 -5.257 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.252 -4.107 -5.972 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.184 -5.591 -5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.965 -3.472 -3.745 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.418 -4.222 -4.375 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.299 -5.174 -2.100 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.008 -6.288 -3.253 1.00 0.00 H new ATOM 104 N PHE A 10 -4.103 -3.843 -3.575 1.00 0.00 N ATOM 105 CA PHE A 10 -3.033 -2.848 -3.438 1.00 0.00 C ATOM 106 C PHE A 10 -2.189 -3.125 -2.204 1.00 0.00 C ATOM 107 O PHE A 10 -2.456 -2.638 -1.107 1.00 0.00 O ATOM 108 CB PHE A 10 -3.613 -1.430 -3.485 1.00 0.00 C ATOM 109 CG PHE A 10 -4.471 -1.182 -4.706 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.856 -1.065 -5.964 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.872 -1.158 -4.604 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.641 -0.948 -7.122 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.659 -1.050 -5.763 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.044 -0.953 -7.025 1.00 0.00 C ATOM 0 H PHE A 10 -4.798 -3.794 -2.830 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.352 -2.928 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.208 -1.257 -2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.796 -0.709 -3.469 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.779 -1.065 -6.040 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.344 -1.223 -3.635 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.167 -0.854 -8.088 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.736 -1.041 -5.685 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.648 -0.883 -7.917 1.00 0.00 H new ATOM 124 N LYS A 11 -1.144 -3.917 -2.436 1.00 0.00 N ATOM 125 CA LYS A 11 -0.052 -4.246 -1.516 1.00 0.00 C ATOM 126 C LYS A 11 1.073 -3.215 -1.654 1.00 0.00 C ATOM 127 O LYS A 11 1.601 -2.999 -2.747 1.00 0.00 O ATOM 128 CB LYS A 11 0.394 -5.693 -1.816 1.00 0.00 C ATOM 129 CG LYS A 11 1.704 -6.174 -1.169 1.00 0.00 C ATOM 130 CD LYS A 11 1.726 -6.190 0.363 1.00 0.00 C ATOM 131 CE LYS A 11 2.929 -7.015 0.845 1.00 0.00 C ATOM 132 NZ LYS A 11 4.218 -6.327 0.573 1.00 0.00 N ATOM 0 H LYS A 11 -1.028 -4.380 -3.337 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.369 -4.200 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.405 -6.365 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.492 -5.799 -2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.915 -7.182 -1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.515 -5.535 -1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.791 -5.172 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.800 -6.618 0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.836 -7.202 1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.925 -7.986 0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.941 -7.031 0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.096 -5.660 -0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.521 -5.808 1.422 1.00 0.00 H new ATOM 146 N CYS A 12 1.435 -2.608 -0.529 1.00 0.00 N ATOM 147 CA CYS A 12 2.604 -1.749 -0.348 1.00 0.00 C ATOM 148 C CYS A 12 3.884 -2.449 -0.848 1.00 0.00 C ATOM 149 O CYS A 12 4.123 -3.630 -0.572 1.00 0.00 O ATOM 150 CB CYS A 12 2.659 -1.394 1.147 1.00 0.00 C ATOM 151 SG CYS A 12 4.029 -0.275 1.565 1.00 0.00 S ATOM 0 H CYS A 12 0.892 -2.706 0.329 1.00 0.00 H new ATOM 0 HA CYS A 12 2.530 -0.836 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.717 -0.930 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.756 -2.311 1.729 1.00 0.00 H new ATOM 156 N SER A 13 4.714 -1.721 -1.594 1.00 0.00 N ATOM 157 CA SER A 13 5.999 -2.213 -2.116 1.00 0.00 C ATOM 158 C SER A 13 7.128 -2.186 -1.072 1.00 0.00 C ATOM 159 O SER A 13 8.246 -2.627 -1.355 1.00 0.00 O ATOM 160 CB SER A 13 6.386 -1.420 -3.372 1.00 0.00 C ATOM 161 OG SER A 13 6.458 -0.030 -3.092 1.00 0.00 O ATOM 0 H SER A 13 4.514 -0.757 -1.860 1.00 0.00 H new ATOM 0 HA SER A 13 5.862 -3.263 -2.376 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.348 -1.770 -3.746 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.654 -1.599 -4.160 1.00 0.00 H new ATOM 0 HG SER A 13 6.708 0.455 -3.906 1.00 0.00 H new ATOM 167 N LEU A 14 6.844 -1.680 0.134 1.00 0.00 N ATOM 168 CA LEU A 14 7.823 -1.374 1.183 1.00 0.00 C ATOM 169 C LEU A 14 7.586 -2.197 2.457 1.00 0.00 C ATOM 170 O LEU A 14 8.543 -2.642 3.094 1.00 0.00 O ATOM 171 CB LEU A 14 7.730 0.128 1.511 1.00 0.00 C ATOM 172 CG LEU A 14 7.836 1.053 0.278 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.500 2.492 0.645 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.233 1.013 -0.340 1.00 0.00 C ATOM 0 H LEU A 14 5.888 -1.464 0.417 1.00 0.00 H new ATOM 0 HA LEU A 14 8.815 -1.633 0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.783 0.320 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.523 0.385 2.213 1.00 0.00 H new ATOM 0 HG LEU A 14 7.116 0.684 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.582 3.122 -0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.482 2.541 1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.195 2.845 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.268 1.676 -1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.967 1.339 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.463 -0.005 -0.654 1.00 0.00 H new ATOM 186 N CYS A 15 6.312 -2.396 2.804 1.00 0.00 N ATOM 187 CA CYS A 15 5.863 -3.161 3.969 1.00 0.00 C ATOM 188 C CYS A 15 4.718 -4.138 3.648 1.00 0.00 C ATOM 189 O CYS A 15 4.325 -4.318 2.494 1.00 0.00 O ATOM 190 CB CYS A 15 5.551 -2.177 5.104 1.00 0.00 C ATOM 191 SG CYS A 15 3.931 -1.411 4.936 1.00 0.00 S ATOM 0 H CYS A 15 5.537 -2.015 2.261 1.00 0.00 H new ATOM 0 HA CYS A 15 6.664 -3.822 4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.603 -2.701 6.058 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.315 -1.400 5.126 1.00 0.00 H new ATOM 196 N GLU A 16 4.198 -4.811 4.674 1.00 0.00 N ATOM 197 CA GLU A 16 3.132 -5.817 4.558 1.00 0.00 C ATOM 198 C GLU A 16 1.713 -5.215 4.539 1.00 0.00 C ATOM 199 O GLU A 16 0.717 -5.944 4.514 1.00 0.00 O ATOM 200 CB GLU A 16 3.344 -6.894 5.642 1.00 0.00 C ATOM 201 CG GLU A 16 2.731 -8.259 5.301 1.00 0.00 C ATOM 202 CD GLU A 16 3.129 -9.317 6.349 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.451 -9.425 7.401 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.121 -10.056 6.127 1.00 0.00 O ATOM 0 H GLU A 16 4.511 -4.671 5.635 1.00 0.00 H new ATOM 0 HA GLU A 16 3.206 -6.295 3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.414 -7.020 5.809 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.915 -6.540 6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.645 -8.174 5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.065 -8.576 4.313 1.00 0.00 H new ATOM 211 N TYR A 17 1.597 -3.887 4.505 1.00 0.00 N ATOM 212 CA TYR A 17 0.314 -3.192 4.353 1.00 0.00 C ATOM 213 C TYR A 17 -0.370 -3.503 3.018 1.00 0.00 C ATOM 214 O TYR A 17 0.267 -3.472 1.963 1.00 0.00 O ATOM 215 CB TYR A 17 0.569 -1.694 4.472 1.00 0.00 C ATOM 216 CG TYR A 17 -0.660 -0.810 4.336 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.041 -0.314 3.073 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.396 -0.446 5.480 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.129 0.575 2.948 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.488 0.433 5.364 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.849 0.954 4.103 1.00 0.00 C ATOM 222 OH TYR A 17 -3.879 1.836 4.019 1.00 0.00 O ATOM 0 H TYR A 17 2.395 -3.257 4.583 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.361 -3.539 5.135 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.032 -1.497 5.439 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.291 -1.404 3.708 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.495 -0.618 2.192 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.122 -0.842 6.447 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.409 0.962 1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.052 0.710 6.242 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.260 1.980 4.910 1.00 0.00 H new ATOM 232 N ALA A 18 -1.685 -3.743 3.045 1.00 0.00 N ATOM 233 CA ALA A 18 -2.482 -3.840 1.828 1.00 0.00 C ATOM 234 C ALA A 18 -3.945 -3.413 2.016 1.00 0.00 C ATOM 235 O ALA A 18 -4.546 -3.634 3.073 1.00 0.00 O ATOM 236 CB ALA A 18 -2.386 -5.258 1.260 1.00 0.00 C ATOM 0 H ALA A 18 -2.218 -3.874 3.905 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.064 -3.131 1.114 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.983 -5.327 0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.346 -5.488 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.761 -5.970 1.995 1.00 0.00 H new ATOM 242 N THR A 19 -4.531 -2.847 0.960 1.00 0.00 N ATOM 243 CA THR A 19 -5.864 -2.222 0.956 1.00 0.00 C ATOM 244 C THR A 19 -6.640 -2.495 -0.344 1.00 0.00 C ATOM 245 O THR A 19 -6.063 -2.891 -1.360 1.00 0.00 O ATOM 246 CB THR A 19 -5.717 -0.709 1.214 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.978 -0.074 1.275 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.878 -0.005 0.158 1.00 0.00 C ATOM 0 H THR A 19 -4.077 -2.807 0.047 1.00 0.00 H new ATOM 0 HA THR A 19 -6.452 -2.672 1.756 1.00 0.00 H new ATOM 0 HB THR A 19 -5.206 -0.628 2.173 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.443 -0.349 2.093 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.811 1.057 0.395 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.877 -0.437 0.141 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.344 -0.130 -0.820 1.00 0.00 H new ATOM 256 N ARG A 20 -7.961 -2.266 -0.313 1.00 0.00 N ATOM 257 CA ARG A 20 -8.893 -2.351 -1.456 1.00 0.00 C ATOM 258 C ARG A 20 -8.945 -1.082 -2.323 1.00 0.00 C ATOM 259 O ARG A 20 -9.517 -1.136 -3.412 1.00 0.00 O ATOM 260 CB ARG A 20 -10.296 -2.730 -0.934 1.00 0.00 C ATOM 261 CG ARG A 20 -10.402 -4.191 -0.452 1.00 0.00 C ATOM 262 CD ARG A 20 -10.446 -5.216 -1.599 1.00 0.00 C ATOM 263 NE ARG A 20 -11.700 -5.138 -2.377 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.851 -5.734 -2.110 1.00 0.00 C ATOM 265 NH1 ARG A 20 -13.020 -6.495 -1.066 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.871 -5.575 -2.903 1.00 0.00 N ATOM 0 H ARG A 20 -8.436 -2.003 0.551 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.514 -3.126 -2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.560 -2.065 -0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.026 -2.564 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.552 -4.415 0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.300 -4.300 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.598 -5.050 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.338 -6.220 -1.189 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.676 -4.558 -3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.248 -6.650 -0.418 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.924 -6.936 -0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.785 -4.989 -3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.756 -6.036 -2.694 1.00 0.00 H new ATOM 280 N SER A 21 -8.347 0.032 -1.886 1.00 0.00 N ATOM 281 CA SER A 21 -8.335 1.313 -2.617 1.00 0.00 C ATOM 282 C SER A 21 -6.920 1.791 -2.956 1.00 0.00 C ATOM 283 O SER A 21 -6.078 1.959 -2.068 1.00 0.00 O ATOM 284 CB SER A 21 -9.084 2.384 -1.815 1.00 0.00 C ATOM 285 OG SER A 21 -8.916 3.662 -2.415 1.00 0.00 O ATOM 0 H SER A 21 -7.847 0.074 -0.998 1.00 0.00 H new ATOM 0 HA SER A 21 -8.844 1.144 -3.566 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.144 2.135 -1.766 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.714 2.405 -0.790 1.00 0.00 H new ATOM 0 HG SER A 21 -9.401 4.335 -1.893 1.00 0.00 H new ATOM 291 N LYS A 22 -6.672 2.094 -4.236 1.00 0.00 N ATOM 292 CA LYS A 22 -5.387 2.641 -4.707 1.00 0.00 C ATOM 293 C LYS A 22 -5.068 4.006 -4.094 1.00 0.00 C ATOM 294 O LYS A 22 -3.909 4.272 -3.781 1.00 0.00 O ATOM 295 CB LYS A 22 -5.331 2.657 -6.246 1.00 0.00 C ATOM 296 CG LYS A 22 -6.320 3.620 -6.934 1.00 0.00 C ATOM 297 CD LYS A 22 -6.151 3.643 -8.464 1.00 0.00 C ATOM 298 CE LYS A 22 -6.488 2.323 -9.175 1.00 0.00 C ATOM 299 NZ LYS A 22 -7.949 2.036 -9.182 1.00 0.00 N ATOM 0 H LYS A 22 -7.358 1.967 -4.980 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.600 1.974 -4.357 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.319 2.922 -6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.521 1.647 -6.610 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.340 3.325 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.176 4.626 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.785 4.430 -8.873 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.120 3.911 -8.697 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.124 2.364 -10.202 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.963 1.505 -8.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.124 1.136 -9.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.294 1.969 -8.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.451 2.802 -9.675 1.00 0.00 H new ATOM 313 N SER A 23 -6.084 4.837 -3.837 1.00 0.00 N ATOM 314 CA SER A 23 -5.920 6.133 -3.165 1.00 0.00 C ATOM 315 C SER A 23 -5.682 6.003 -1.656 1.00 0.00 C ATOM 316 O SER A 23 -5.043 6.878 -1.067 1.00 0.00 O ATOM 317 CB SER A 23 -7.103 7.063 -3.444 1.00 0.00 C ATOM 318 OG SER A 23 -6.910 7.692 -4.703 1.00 0.00 O ATOM 0 H SER A 23 -7.050 4.629 -4.091 1.00 0.00 H new ATOM 0 HA SER A 23 -5.020 6.577 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.035 6.497 -3.445 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.186 7.813 -2.657 1.00 0.00 H new ATOM 0 HG SER A 23 -7.665 8.288 -4.890 1.00 0.00 H new ATOM 324 N ASN A 24 -6.107 4.903 -1.028 1.00 0.00 N ATOM 325 CA ASN A 24 -5.760 4.609 0.363 1.00 0.00 C ATOM 326 C ASN A 24 -4.313 4.095 0.484 1.00 0.00 C ATOM 327 O ASN A 24 -3.572 4.553 1.355 1.00 0.00 O ATOM 328 CB ASN A 24 -6.799 3.643 0.946 1.00 0.00 C ATOM 329 CG ASN A 24 -6.675 3.513 2.455 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.509 4.479 3.187 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.765 2.311 2.967 1.00 0.00 N ATOM 0 H ASN A 24 -6.697 4.196 -1.467 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.790 5.525 0.954 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.800 3.993 0.694 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.679 2.662 0.487 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.697 2.180 3.976 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.903 1.506 2.357 1.00 0.00 H new ATOM 338 N LEU A 25 -3.856 3.222 -0.427 1.00 0.00 N ATOM 339 CA LEU A 25 -2.435 2.852 -0.497 1.00 0.00 C ATOM 340 C LEU A 25 -1.541 4.060 -0.794 1.00 0.00 C ATOM 341 O LEU A 25 -0.556 4.276 -0.103 1.00 0.00 O ATOM 342 CB LEU A 25 -2.178 1.721 -1.513 1.00 0.00 C ATOM 343 CG LEU A 25 -0.688 1.354 -1.629 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.057 1.015 -0.273 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.453 0.188 -2.581 1.00 0.00 C ATOM 0 H LEU A 25 -4.446 2.762 -1.121 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.170 2.476 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.744 0.837 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.550 2.025 -2.491 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.207 2.247 -2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.994 0.764 -0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.139 1.875 0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.577 0.165 0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.613 -0.033 -2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.990 -0.690 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.814 0.451 -3.575 1.00 0.00 H new ATOM 357 N LYS A 26 -1.904 4.884 -1.772 1.00 0.00 N ATOM 358 CA LYS A 26 -1.220 6.153 -2.103 1.00 0.00 C ATOM 359 C LYS A 26 -0.987 7.025 -0.861 1.00 0.00 C ATOM 360 O LYS A 26 0.100 7.567 -0.662 1.00 0.00 O ATOM 361 CB LYS A 26 -2.115 6.881 -3.115 1.00 0.00 C ATOM 362 CG LYS A 26 -1.688 8.297 -3.526 1.00 0.00 C ATOM 363 CD LYS A 26 -2.840 8.970 -4.289 1.00 0.00 C ATOM 364 CE LYS A 26 -3.931 9.514 -3.350 1.00 0.00 C ATOM 365 NZ LYS A 26 -5.128 9.973 -4.109 1.00 0.00 N ATOM 0 H LYS A 26 -2.701 4.693 -2.379 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.232 5.949 -2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.176 6.270 -4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.121 6.937 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.429 8.882 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.797 8.254 -4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.444 9.787 -4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.284 8.251 -4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.223 8.738 -2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.530 10.342 -2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.647 10.676 -3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.826 10.403 -5.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.747 9.161 -4.305 1.00 0.00 H new ATOM 379 N ALA A 27 -1.997 7.106 0.002 1.00 0.00 N ATOM 380 CA ALA A 27 -1.940 7.851 1.262 1.00 0.00 C ATOM 381 C ALA A 27 -0.998 7.188 2.288 1.00 0.00 C ATOM 382 O ALA A 27 -0.239 7.878 2.966 1.00 0.00 O ATOM 383 CB ALA A 27 -3.365 8.006 1.807 1.00 0.00 C ATOM 0 H ALA A 27 -2.895 6.648 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.518 8.838 1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.337 8.559 2.746 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.974 8.548 1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.798 7.021 1.979 1.00 0.00 H new ATOM 389 N HIS A 28 -0.981 5.853 2.349 1.00 0.00 N ATOM 390 CA HIS A 28 -0.038 5.069 3.150 1.00 0.00 C ATOM 391 C HIS A 28 1.414 5.187 2.638 1.00 0.00 C ATOM 392 O HIS A 28 2.348 5.311 3.431 1.00 0.00 O ATOM 393 CB HIS A 28 -0.535 3.622 3.188 1.00 0.00 C ATOM 394 CG HIS A 28 0.470 2.670 3.769 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.631 2.367 5.098 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.427 1.986 3.073 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.659 1.514 5.210 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.193 1.253 3.993 1.00 0.00 N ATOM 0 H HIS A 28 -1.640 5.274 1.829 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.004 5.466 4.165 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.453 3.575 3.774 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.786 3.303 2.176 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.066 2.728 5.867 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.569 2.006 2.003 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.012 1.094 6.140 1.00 0.00 H new ATOM 406 N MET A 29 1.629 5.218 1.320 1.00 0.00 N ATOM 407 CA MET A 29 2.951 5.369 0.693 1.00 0.00 C ATOM 408 C MET A 29 3.579 6.737 1.015 1.00 0.00 C ATOM 409 O MET A 29 4.792 6.838 1.199 1.00 0.00 O ATOM 410 CB MET A 29 2.840 5.175 -0.829 1.00 0.00 C ATOM 411 CG MET A 29 2.229 3.829 -1.262 1.00 0.00 C ATOM 412 SD MET A 29 3.270 2.720 -2.242 1.00 0.00 S ATOM 413 CE MET A 29 4.420 2.255 -0.939 1.00 0.00 C ATOM 0 H MET A 29 0.873 5.137 0.641 1.00 0.00 H new ATOM 0 HA MET A 29 3.606 4.601 1.105 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.236 5.983 -1.242 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.834 5.265 -1.267 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.920 3.295 -0.364 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.326 4.038 -1.835 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.830 1.268 -1.151 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.231 2.982 -0.892 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.897 2.233 0.017 1.00 0.00 H new ATOM 423 N ASN A 30 2.757 7.778 1.187 1.00 0.00 N ATOM 424 CA ASN A 30 3.213 9.096 1.644 1.00 0.00 C ATOM 425 C ASN A 30 3.704 9.095 3.111 1.00 0.00 C ATOM 426 O ASN A 30 4.536 9.932 3.463 1.00 0.00 O ATOM 427 CB ASN A 30 2.111 10.143 1.393 1.00 0.00 C ATOM 428 CG ASN A 30 2.144 10.685 -0.029 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.719 11.730 -0.301 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.554 10.005 -0.985 1.00 0.00 N ATOM 0 H ASN A 30 1.753 7.730 1.013 1.00 0.00 H new ATOM 0 HA ASN A 30 4.090 9.367 1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.136 9.695 1.586 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.228 10.967 2.097 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.578 10.349 -1.945 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.072 9.133 -0.768 1.00 0.00 H new ATOM 437 N ARG A 31 3.284 8.131 3.948 1.00 0.00 N ATOM 438 CA ARG A 31 3.807 7.945 5.323 1.00 0.00 C ATOM 439 C ARG A 31 5.220 7.354 5.334 1.00 0.00 C ATOM 440 O ARG A 31 6.013 7.679 6.215 1.00 0.00 O ATOM 441 CB ARG A 31 2.877 7.055 6.168 1.00 0.00 C ATOM 442 CG ARG A 31 1.416 7.531 6.183 1.00 0.00 C ATOM 443 CD ARG A 31 0.545 6.620 7.054 1.00 0.00 C ATOM 444 NE ARG A 31 -0.875 7.014 6.980 1.00 0.00 N ATOM 445 CZ ARG A 31 -1.881 6.473 7.643 1.00 0.00 C ATOM 446 NH1 ARG A 31 -1.712 5.487 8.477 1.00 0.00 N ATOM 447 NH2 ARG A 31 -3.093 6.919 7.478 1.00 0.00 N ATOM 0 H ARG A 31 2.567 7.452 3.693 1.00 0.00 H new ATOM 0 HA ARG A 31 3.848 8.941 5.764 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.914 6.036 5.783 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.250 7.023 7.192 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.368 8.553 6.559 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.026 7.547 5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.656 5.586 6.728 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.885 6.667 8.088 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.103 7.784 6.352 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.779 5.108 8.636 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.513 5.094 8.972 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.269 7.690 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.866 6.497 7.993 1.00 0.00 H new ATOM 461 N HIS A 32 5.555 6.531 4.333 1.00 0.00 N ATOM 462 CA HIS A 32 6.923 6.053 4.102 1.00 0.00 C ATOM 463 C HIS A 32 7.839 7.125 3.471 1.00 0.00 C ATOM 464 O HIS A 32 9.063 7.030 3.575 1.00 0.00 O ATOM 465 CB HIS A 32 6.894 4.817 3.191 1.00 0.00 C ATOM 466 CG HIS A 32 6.322 3.560 3.798 1.00 0.00 C ATOM 467 ND1 HIS A 32 6.925 2.784 4.761 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.223 2.871 3.360 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.216 1.654 4.904 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.165 1.641 4.052 1.00 0.00 N ATOM 0 H HIS A 32 4.880 6.176 3.656 1.00 0.00 H new ATOM 0 HA HIS A 32 7.337 5.804 5.079 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.317 5.061 2.299 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.912 4.608 2.864 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.769 3.027 5.279 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.520 3.210 2.613 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.451 0.864 5.602 1.00 0.00 H new ATOM 478 N SER A 33 7.262 8.136 2.808 1.00 0.00 N ATOM 479 CA SER A 33 7.990 9.134 2.002 1.00 0.00 C ATOM 480 C SER A 33 8.598 10.298 2.805 1.00 0.00 C ATOM 481 O SER A 33 9.347 11.102 2.242 1.00 0.00 O ATOM 482 CB SER A 33 7.072 9.687 0.903 1.00 0.00 C ATOM 483 OG SER A 33 6.678 8.665 -0.003 1.00 0.00 O ATOM 0 H SER A 33 6.254 8.289 2.815 1.00 0.00 H new ATOM 0 HA SER A 33 8.837 8.599 1.574 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.188 10.135 1.356 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.588 10.479 0.360 1.00 0.00 H new ATOM 0 HG SER A 33 6.041 8.065 0.438 1.00 0.00 H new ATOM 489 N THR A 34 8.306 10.414 4.105 1.00 0.00 N ATOM 490 CA THR A 34 8.875 11.448 4.993 1.00 0.00 C ATOM 491 C THR A 34 10.325 11.140 5.406 1.00 0.00 C ATOM 492 O THR A 34 10.759 9.986 5.422 1.00 0.00 O ATOM 493 CB THR A 34 8.004 11.671 6.241 1.00 0.00 C ATOM 494 OG1 THR A 34 7.813 10.461 6.944 1.00 0.00 O ATOM 495 CG2 THR A 34 6.623 12.224 5.882 1.00 0.00 C ATOM 0 H THR A 34 7.659 9.786 4.582 1.00 0.00 H new ATOM 0 HA THR A 34 8.886 12.369 4.410 1.00 0.00 H new ATOM 0 HB THR A 34 8.536 12.394 6.860 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.258 10.626 7.735 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.040 12.367 6.792 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.736 13.179 5.370 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.108 11.520 5.228 1.00 0.00 H new ATOM 503 N GLU A 35 11.091 12.182 5.742 1.00 0.00 N ATOM 504 CA GLU A 35 12.498 12.093 6.167 1.00 0.00 C ATOM 505 C GLU A 35 12.848 13.203 7.182 1.00 0.00 C ATOM 506 O GLU A 35 12.239 14.279 7.162 1.00 0.00 O ATOM 507 CB GLU A 35 13.400 12.155 4.914 1.00 0.00 C ATOM 508 CG GLU A 35 14.903 11.946 5.161 1.00 0.00 C ATOM 509 CD GLU A 35 15.208 10.579 5.805 1.00 0.00 C ATOM 510 OE1 GLU A 35 15.057 10.450 7.043 1.00 0.00 O ATOM 511 OE2 GLU A 35 15.601 9.632 5.080 1.00 0.00 O ATOM 0 H GLU A 35 10.742 13.140 5.727 1.00 0.00 H new ATOM 0 HA GLU A 35 12.666 11.145 6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.059 11.400 4.206 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.261 13.125 4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.439 12.027 4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.276 12.740 5.807 1.00 0.00 H new ATOM 518 N LYS A 36 13.822 12.943 8.067 1.00 0.00 N ATOM 519 CA LYS A 36 14.294 13.856 9.129 1.00 0.00 C ATOM 520 C LYS A 36 15.824 13.994 9.130 1.00 0.00 C ATOM 521 O LYS A 36 16.532 12.999 9.406 1.00 0.00 O ATOM 522 CB LYS A 36 13.767 13.395 10.506 1.00 0.00 C ATOM 523 CG LYS A 36 12.239 13.446 10.685 1.00 0.00 C ATOM 524 CD LYS A 36 11.672 14.877 10.653 1.00 0.00 C ATOM 525 CE LYS A 36 10.147 14.910 10.844 1.00 0.00 C ATOM 526 NZ LYS A 36 9.735 14.545 12.226 1.00 0.00 N ATOM 527 OXT LYS A 36 16.312 15.113 8.852 1.00 0.00 O ATOM 0 H LYS A 36 14.325 12.056 8.066 1.00 0.00 H new ATOM 0 HA LYS A 36 13.892 14.847 8.921 1.00 0.00 H new ATOM 0 HB2 LYS A 36 14.101 12.372 10.679 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.226 14.015 11.277 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.768 12.858 9.898 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.975 12.979 11.634 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.146 15.470 11.435 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.926 15.344 9.701 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.777 15.908 10.610 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.681 14.224 10.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.698 14.583 12.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.063 13.582 12.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.155 15.214 12.902 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 3.833 0.325 3.641 1.00 0.00 ZN