USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 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 19 THR OG1 : rot 110:sc= 0.186 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.197 K(o=0.38,f=-0.39) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0494 (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= 0.00897 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 2.19 (180deg=2.1) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 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 23 SER OG : rot 180:sc= 0.00493 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 155:sc= -0.0689 (180deg=-1.29) USER MOD Single : A 30 ASN : amide:sc= 0.997 K(o=1,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.532 -28.069 -3.848 1.00 0.00 N ATOM 2 CA GLY A 1 -9.239 -26.785 -3.649 1.00 0.00 C ATOM 3 C GLY A 1 -8.477 -25.618 -4.262 1.00 0.00 C ATOM 4 O GLY A 1 -7.687 -25.801 -5.193 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.193 -28.773 -4.235 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.744 -27.932 -4.512 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.162 -28.406 -2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.232 -26.844 -4.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.378 -26.608 -2.582 1.00 0.00 H new ATOM 10 N SER A 2 -8.709 -24.404 -3.754 1.00 0.00 N ATOM 11 CA SER A 2 -8.071 -23.163 -4.229 1.00 0.00 C ATOM 12 C SER A 2 -6.559 -23.121 -3.952 1.00 0.00 C ATOM 13 O SER A 2 -6.077 -23.686 -2.965 1.00 0.00 O ATOM 14 CB SER A 2 -8.739 -21.939 -3.587 1.00 0.00 C ATOM 15 OG SER A 2 -10.137 -21.940 -3.847 1.00 0.00 O ATOM 0 H SER A 2 -9.359 -24.248 -2.984 1.00 0.00 H new ATOM 0 HA SER A 2 -8.206 -23.143 -5.310 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.563 -21.944 -2.511 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.291 -21.026 -3.979 1.00 0.00 H new ATOM 0 HG SER A 2 -10.548 -21.154 -3.430 1.00 0.00 H new ATOM 21 N SER A 3 -5.806 -22.414 -4.800 1.00 0.00 N ATOM 22 CA SER A 3 -4.342 -22.258 -4.690 1.00 0.00 C ATOM 23 C SER A 3 -3.891 -21.276 -3.595 1.00 0.00 C ATOM 24 O SER A 3 -2.737 -21.327 -3.157 1.00 0.00 O ATOM 25 CB SER A 3 -3.774 -21.829 -6.050 1.00 0.00 C ATOM 26 OG SER A 3 -4.402 -20.638 -6.503 1.00 0.00 O ATOM 0 H SER A 3 -6.200 -21.921 -5.601 1.00 0.00 H new ATOM 0 HA SER A 3 -3.949 -23.230 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.699 -21.670 -5.967 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.923 -22.625 -6.780 1.00 0.00 H new ATOM 0 HG SER A 3 -4.026 -20.379 -7.370 1.00 0.00 H new ATOM 32 N GLY A 4 -4.784 -20.399 -3.126 1.00 0.00 N ATOM 33 CA GLY A 4 -4.536 -19.422 -2.061 1.00 0.00 C ATOM 34 C GLY A 4 -5.729 -18.491 -1.803 1.00 0.00 C ATOM 35 O GLY A 4 -6.798 -18.642 -2.407 1.00 0.00 O ATOM 0 H GLY A 4 -5.735 -20.348 -3.491 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.292 -19.952 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.665 -18.821 -2.324 1.00 0.00 H new ATOM 39 N SER A 5 -5.543 -17.518 -0.908 1.00 0.00 N ATOM 40 CA SER A 5 -6.532 -16.466 -0.608 1.00 0.00 C ATOM 41 C SER A 5 -6.636 -15.426 -1.737 1.00 0.00 C ATOM 42 O SER A 5 -5.668 -15.177 -2.464 1.00 0.00 O ATOM 43 CB SER A 5 -6.172 -15.784 0.718 1.00 0.00 C ATOM 44 OG SER A 5 -7.152 -14.820 1.078 1.00 0.00 O ATOM 0 H SER A 5 -4.688 -17.433 -0.359 1.00 0.00 H new ATOM 0 HA SER A 5 -7.509 -16.941 -0.523 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.088 -16.533 1.505 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.198 -15.302 0.631 1.00 0.00 H new ATOM 0 HG SER A 5 -6.901 -14.400 1.927 1.00 0.00 H new ATOM 50 N SER A 6 -7.798 -14.779 -1.862 1.00 0.00 N ATOM 51 CA SER A 6 -8.010 -13.623 -2.750 1.00 0.00 C ATOM 52 C SER A 6 -7.296 -12.352 -2.262 1.00 0.00 C ATOM 53 O SER A 6 -6.946 -11.494 -3.079 1.00 0.00 O ATOM 54 CB SER A 6 -9.513 -13.362 -2.908 1.00 0.00 C ATOM 55 OG SER A 6 -10.135 -13.175 -1.643 1.00 0.00 O ATOM 0 H SER A 6 -8.634 -15.045 -1.342 1.00 0.00 H new ATOM 0 HA SER A 6 -7.571 -13.874 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.669 -12.479 -3.528 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.979 -14.201 -3.425 1.00 0.00 H new ATOM 0 HG SER A 6 -11.092 -13.009 -1.771 1.00 0.00 H new ATOM 61 N GLY A 7 -7.028 -12.240 -0.953 1.00 0.00 N ATOM 62 CA GLY A 7 -6.227 -11.169 -0.346 1.00 0.00 C ATOM 63 C GLY A 7 -6.749 -9.753 -0.621 1.00 0.00 C ATOM 64 O GLY A 7 -7.958 -9.492 -0.577 1.00 0.00 O ATOM 0 H GLY A 7 -7.373 -12.912 -0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.190 -11.326 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.204 -11.244 -0.715 1.00 0.00 H new ATOM 68 N LYS A 8 -5.821 -8.824 -0.889 1.00 0.00 N ATOM 69 CA LYS A 8 -6.093 -7.412 -1.214 1.00 0.00 C ATOM 70 C LYS A 8 -5.351 -6.952 -2.486 1.00 0.00 C ATOM 71 O LYS A 8 -4.231 -7.411 -2.733 1.00 0.00 O ATOM 72 CB LYS A 8 -5.744 -6.525 -0.007 1.00 0.00 C ATOM 73 CG LYS A 8 -6.705 -6.751 1.170 1.00 0.00 C ATOM 74 CD LYS A 8 -6.286 -5.912 2.379 1.00 0.00 C ATOM 75 CE LYS A 8 -7.171 -6.222 3.588 1.00 0.00 C ATOM 76 NZ LYS A 8 -6.753 -5.433 4.777 1.00 0.00 N ATOM 0 H LYS A 8 -4.824 -9.040 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.157 -7.313 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.723 -6.734 0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.777 -5.477 -0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.720 -6.488 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.715 -7.807 1.440 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.243 -6.115 2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.356 -4.852 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.211 -5.999 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.118 -7.286 3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.371 -5.664 5.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.768 -5.665 5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.827 -4.418 4.564 1.00 0.00 H new ATOM 90 N PRO A 9 -5.947 -6.048 -3.287 1.00 0.00 N ATOM 91 CA PRO A 9 -5.436 -5.617 -4.589 1.00 0.00 C ATOM 92 C PRO A 9 -4.170 -4.749 -4.509 1.00 0.00 C ATOM 93 O PRO A 9 -3.272 -4.905 -5.339 1.00 0.00 O ATOM 94 CB PRO A 9 -6.585 -4.849 -5.254 1.00 0.00 C ATOM 95 CG PRO A 9 -7.369 -4.321 -4.060 1.00 0.00 C ATOM 96 CD PRO A 9 -7.257 -5.469 -3.069 1.00 0.00 C ATOM 0 HA PRO A 9 -5.125 -6.489 -5.164 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.219 -4.041 -5.888 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.194 -5.497 -5.884 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.940 -3.400 -3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.406 -4.105 -4.317 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.362 -5.113 -2.044 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.043 -6.206 -3.233 1.00 0.00 H new ATOM 104 N PHE A 10 -4.075 -3.847 -3.523 1.00 0.00 N ATOM 105 CA PHE A 10 -2.990 -2.870 -3.408 1.00 0.00 C ATOM 106 C PHE A 10 -2.133 -3.168 -2.188 1.00 0.00 C ATOM 107 O PHE A 10 -2.378 -2.676 -1.087 1.00 0.00 O ATOM 108 CB PHE A 10 -3.556 -1.447 -3.437 1.00 0.00 C ATOM 109 CG PHE A 10 -4.447 -1.186 -4.632 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.875 -1.091 -5.913 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.844 -1.123 -4.481 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.697 -0.951 -7.041 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.670 -0.997 -5.612 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.096 -0.911 -6.894 1.00 0.00 C ATOM 0 H PHE A 10 -4.762 -3.777 -2.772 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.324 -2.950 -4.267 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.123 -1.269 -2.523 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.731 -0.735 -3.444 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.802 -1.126 -6.029 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.283 -1.171 -3.495 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.256 -0.874 -8.024 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.743 -0.966 -5.497 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.728 -0.814 -7.764 1.00 0.00 H new ATOM 124 N LYS A 11 -1.107 -3.982 -2.436 1.00 0.00 N ATOM 125 CA LYS A 11 -0.008 -4.304 -1.523 1.00 0.00 C ATOM 126 C LYS A 11 1.099 -3.254 -1.668 1.00 0.00 C ATOM 127 O LYS A 11 1.583 -2.998 -2.774 1.00 0.00 O ATOM 128 CB LYS A 11 0.499 -5.724 -1.840 1.00 0.00 C ATOM 129 CG LYS A 11 1.542 -6.290 -0.857 1.00 0.00 C ATOM 130 CD LYS A 11 0.918 -6.650 0.493 1.00 0.00 C ATOM 131 CE LYS A 11 1.843 -7.546 1.316 1.00 0.00 C ATOM 132 NZ LYS A 11 1.141 -8.062 2.516 1.00 0.00 N ATOM 0 H LYS A 11 -1.014 -4.463 -3.331 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.346 -4.285 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.356 -6.399 -1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.932 -5.722 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.006 -7.176 -1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.334 -5.557 -0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.702 -5.738 1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.033 -7.157 0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.189 -8.379 0.704 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.727 -6.984 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.743 -8.760 2.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.937 -7.275 3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.249 -8.514 2.229 1.00 0.00 H new ATOM 146 N CYS A 12 1.491 -2.669 -0.545 1.00 0.00 N ATOM 147 CA CYS A 12 2.631 -1.767 -0.399 1.00 0.00 C ATOM 148 C CYS A 12 3.928 -2.378 -0.969 1.00 0.00 C ATOM 149 O CYS A 12 4.228 -3.562 -0.780 1.00 0.00 O ATOM 150 CB CYS A 12 2.728 -1.421 1.093 1.00 0.00 C ATOM 151 SG CYS A 12 4.101 -0.293 1.468 1.00 0.00 S ATOM 0 H CYS A 12 0.999 -2.817 0.336 1.00 0.00 H new ATOM 0 HA CYS A 12 2.488 -0.856 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.792 -0.966 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.852 -2.340 1.667 1.00 0.00 H new ATOM 156 N SER A 13 4.709 -1.554 -1.672 1.00 0.00 N ATOM 157 CA SER A 13 5.998 -1.945 -2.266 1.00 0.00 C ATOM 158 C SER A 13 7.136 -2.027 -1.234 1.00 0.00 C ATOM 159 O SER A 13 8.257 -2.406 -1.578 1.00 0.00 O ATOM 160 CB SER A 13 6.386 -0.961 -3.379 1.00 0.00 C ATOM 161 OG SER A 13 5.374 -0.892 -4.373 1.00 0.00 O ATOM 0 H SER A 13 4.463 -0.580 -1.850 1.00 0.00 H new ATOM 0 HA SER A 13 5.861 -2.946 -2.676 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.550 0.029 -2.953 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.326 -1.273 -3.833 1.00 0.00 H new ATOM 0 HG SER A 13 5.643 -0.258 -5.070 1.00 0.00 H new ATOM 167 N LEU A 14 6.861 -1.649 0.021 1.00 0.00 N ATOM 168 CA LEU A 14 7.854 -1.439 1.083 1.00 0.00 C ATOM 169 C LEU A 14 7.600 -2.329 2.307 1.00 0.00 C ATOM 170 O LEU A 14 8.551 -2.817 2.923 1.00 0.00 O ATOM 171 CB LEU A 14 7.805 0.045 1.497 1.00 0.00 C ATOM 172 CG LEU A 14 7.951 1.044 0.333 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.604 2.463 0.775 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.360 1.021 -0.251 1.00 0.00 C ATOM 0 H LEU A 14 5.907 -1.475 0.336 1.00 0.00 H new ATOM 0 HA LEU A 14 8.837 -1.709 0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.859 0.235 2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.598 0.233 2.220 1.00 0.00 H new ATOM 0 HG LEU A 14 7.249 0.733 -0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.717 3.145 -0.068 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.574 2.492 1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.273 2.767 1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.426 1.738 -1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.079 1.287 0.524 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.583 0.022 -0.625 1.00 0.00 H new ATOM 186 N CYS A 15 6.323 -2.525 2.648 1.00 0.00 N ATOM 187 CA CYS A 15 5.875 -3.277 3.827 1.00 0.00 C ATOM 188 C CYS A 15 4.692 -4.241 3.575 1.00 0.00 C ATOM 189 O CYS A 15 4.269 -4.493 2.447 1.00 0.00 O ATOM 190 CB CYS A 15 5.639 -2.282 4.977 1.00 0.00 C ATOM 191 SG CYS A 15 4.059 -1.432 4.839 1.00 0.00 S ATOM 0 H CYS A 15 5.549 -2.155 2.096 1.00 0.00 H new ATOM 0 HA CYS A 15 6.668 -3.969 4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.680 -2.814 5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.444 -1.547 4.988 1.00 0.00 H new ATOM 196 N GLU A 16 4.189 -4.823 4.664 1.00 0.00 N ATOM 197 CA GLU A 16 3.087 -5.795 4.697 1.00 0.00 C ATOM 198 C GLU A 16 1.701 -5.162 4.530 1.00 0.00 C ATOM 199 O GLU A 16 0.716 -5.885 4.358 1.00 0.00 O ATOM 200 CB GLU A 16 3.215 -6.577 6.025 1.00 0.00 C ATOM 201 CG GLU A 16 2.549 -7.960 6.088 1.00 0.00 C ATOM 202 CD GLU A 16 3.348 -9.018 5.307 1.00 0.00 C ATOM 203 OE1 GLU A 16 4.282 -9.633 5.876 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.031 -9.244 4.115 1.00 0.00 O ATOM 0 H GLU A 16 4.555 -4.622 5.595 1.00 0.00 H new ATOM 0 HA GLU A 16 3.171 -6.464 3.841 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.276 -6.702 6.244 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.795 -5.963 6.822 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.456 -8.271 7.129 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.539 -7.895 5.683 1.00 0.00 H new ATOM 211 N TYR A 17 1.616 -3.831 4.520 1.00 0.00 N ATOM 212 CA TYR A 17 0.358 -3.107 4.355 1.00 0.00 C ATOM 213 C TYR A 17 -0.337 -3.432 3.033 1.00 0.00 C ATOM 214 O TYR A 17 0.291 -3.426 1.972 1.00 0.00 O ATOM 215 CB TYR A 17 0.657 -1.616 4.433 1.00 0.00 C ATOM 216 CG TYR A 17 -0.545 -0.700 4.246 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.926 -0.303 2.948 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.267 -0.222 5.358 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.009 0.576 2.755 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.352 0.658 5.170 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.729 1.055 3.868 1.00 0.00 C ATOM 222 OH TYR A 17 -3.774 1.905 3.675 1.00 0.00 O ATOM 0 H TYR A 17 2.427 -3.221 4.627 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.324 -3.414 5.148 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.108 -1.403 5.402 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.401 -1.371 3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.382 -0.677 2.093 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.989 -0.530 6.355 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.287 0.882 1.757 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.897 1.030 6.025 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.167 2.143 4.541 1.00 0.00 H new ATOM 232 N ALA A 18 -1.651 -3.651 3.086 1.00 0.00 N ATOM 233 CA ALA A 18 -2.469 -3.766 1.890 1.00 0.00 C ATOM 234 C ALA A 18 -3.896 -3.242 2.098 1.00 0.00 C ATOM 235 O ALA A 18 -4.445 -3.295 3.202 1.00 0.00 O ATOM 236 CB ALA A 18 -2.449 -5.215 1.394 1.00 0.00 C ATOM 0 H ALA A 18 -2.171 -3.752 3.957 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.038 -3.127 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.062 -5.301 0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.424 -5.506 1.162 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.846 -5.870 2.169 1.00 0.00 H new ATOM 242 N THR A 19 -4.498 -2.752 1.015 1.00 0.00 N ATOM 243 CA THR A 19 -5.815 -2.097 1.006 1.00 0.00 C ATOM 244 C THR A 19 -6.611 -2.418 -0.267 1.00 0.00 C ATOM 245 O THR A 19 -6.053 -2.878 -1.267 1.00 0.00 O ATOM 246 CB THR A 19 -5.631 -0.583 1.204 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.889 0.059 1.310 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.820 0.058 0.086 1.00 0.00 C ATOM 0 H THR A 19 -4.073 -2.799 0.089 1.00 0.00 H new ATOM 0 HA THR A 19 -6.406 -2.490 1.833 1.00 0.00 H new ATOM 0 HB THR A 19 -5.072 -0.453 2.131 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.021 0.370 2.230 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.720 1.127 0.275 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.830 -0.397 0.047 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.328 -0.096 -0.866 1.00 0.00 H new ATOM 256 N ARG A 20 -7.932 -2.189 -0.225 1.00 0.00 N ATOM 257 CA ARG A 20 -8.892 -2.431 -1.321 1.00 0.00 C ATOM 258 C ARG A 20 -9.070 -1.242 -2.282 1.00 0.00 C ATOM 259 O ARG A 20 -9.698 -1.417 -3.328 1.00 0.00 O ATOM 260 CB ARG A 20 -10.234 -2.912 -0.726 1.00 0.00 C ATOM 261 CG ARG A 20 -10.183 -4.359 -0.191 1.00 0.00 C ATOM 262 CD ARG A 20 -10.313 -5.409 -1.309 1.00 0.00 C ATOM 263 NE ARG A 20 -10.109 -6.789 -0.814 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.985 -7.576 -0.212 1.00 0.00 C ATOM 265 NH1 ARG A 20 -12.200 -7.194 0.065 1.00 0.00 N ATOM 266 NH2 ARG A 20 -10.640 -8.784 0.124 1.00 0.00 N ATOM 0 H ARG A 20 -8.384 -1.814 0.609 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.473 -3.215 -1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.525 -2.243 0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.008 -2.842 -1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.243 -4.513 0.340 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.985 -4.503 0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.301 -5.331 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.584 -5.195 -2.091 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.178 -7.181 -0.955 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.508 -6.254 -0.184 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.842 -7.835 0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.698 -9.120 -0.077 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.311 -9.396 0.589 1.00 0.00 H new ATOM 280 N SER A 21 -8.485 -0.078 -1.980 1.00 0.00 N ATOM 281 CA SER A 21 -8.562 1.140 -2.811 1.00 0.00 C ATOM 282 C SER A 21 -7.184 1.773 -3.026 1.00 0.00 C ATOM 283 O SER A 21 -6.457 2.028 -2.064 1.00 0.00 O ATOM 284 CB SER A 21 -9.499 2.173 -2.172 1.00 0.00 C ATOM 285 OG SER A 21 -10.811 1.645 -2.026 1.00 0.00 O ATOM 0 H SER A 21 -7.931 0.052 -1.133 1.00 0.00 H new ATOM 0 HA SER A 21 -8.956 0.837 -3.781 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.111 2.468 -1.197 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.531 3.072 -2.788 1.00 0.00 H new ATOM 0 HG SER A 21 -11.391 2.320 -1.615 1.00 0.00 H new ATOM 291 N LYS A 22 -6.828 2.089 -4.279 1.00 0.00 N ATOM 292 CA LYS A 22 -5.502 2.640 -4.635 1.00 0.00 C ATOM 293 C LYS A 22 -5.203 3.992 -3.979 1.00 0.00 C ATOM 294 O LYS A 22 -4.050 4.283 -3.669 1.00 0.00 O ATOM 295 CB LYS A 22 -5.342 2.684 -6.167 1.00 0.00 C ATOM 296 CG LYS A 22 -6.292 3.660 -6.889 1.00 0.00 C ATOM 297 CD LYS A 22 -6.084 3.681 -8.411 1.00 0.00 C ATOM 298 CE LYS A 22 -6.437 2.341 -9.075 1.00 0.00 C ATOM 299 NZ LYS A 22 -6.293 2.409 -10.552 1.00 0.00 N ATOM 0 H LYS A 22 -7.449 1.971 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.752 1.963 -4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.314 2.959 -6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.503 1.682 -6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.323 3.382 -6.672 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.142 4.664 -6.493 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.696 4.470 -8.847 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.045 3.927 -8.628 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.790 1.557 -8.681 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.461 2.067 -8.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.539 1.488 -10.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.929 3.140 -10.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.310 2.647 -10.794 1.00 0.00 H new ATOM 313 N SER A 23 -6.239 4.783 -3.698 1.00 0.00 N ATOM 314 CA SER A 23 -6.169 6.057 -2.970 1.00 0.00 C ATOM 315 C SER A 23 -5.693 5.901 -1.520 1.00 0.00 C ATOM 316 O SER A 23 -4.934 6.741 -1.031 1.00 0.00 O ATOM 317 CB SER A 23 -7.553 6.721 -2.994 1.00 0.00 C ATOM 318 OG SER A 23 -8.552 5.804 -2.565 1.00 0.00 O ATOM 0 H SER A 23 -7.190 4.547 -3.982 1.00 0.00 H new ATOM 0 HA SER A 23 -5.428 6.679 -3.473 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.554 7.598 -2.347 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.779 7.069 -4.002 1.00 0.00 H new ATOM 0 HG SER A 23 -9.428 6.242 -2.584 1.00 0.00 H new ATOM 324 N ASN A 24 -6.061 4.803 -0.848 1.00 0.00 N ATOM 325 CA ASN A 24 -5.584 4.480 0.499 1.00 0.00 C ATOM 326 C ASN A 24 -4.093 4.114 0.472 1.00 0.00 C ATOM 327 O ASN A 24 -3.311 4.652 1.258 1.00 0.00 O ATOM 328 CB ASN A 24 -6.413 3.327 1.088 1.00 0.00 C ATOM 329 CG ASN A 24 -7.868 3.650 1.383 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.290 4.791 1.510 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.675 2.623 1.523 1.00 0.00 N ATOM 0 H ASN A 24 -6.704 4.109 -1.229 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.705 5.358 1.133 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.379 2.487 0.394 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.938 2.996 2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.660 2.774 1.739 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.316 1.674 1.416 1.00 0.00 H new ATOM 338 N LEU A 25 -3.671 3.257 -0.470 1.00 0.00 N ATOM 339 CA LEU A 25 -2.259 2.881 -0.587 1.00 0.00 C ATOM 340 C LEU A 25 -1.390 4.082 -0.958 1.00 0.00 C ATOM 341 O LEU A 25 -0.357 4.300 -0.337 1.00 0.00 O ATOM 342 CB LEU A 25 -2.049 1.710 -1.565 1.00 0.00 C ATOM 343 CG LEU A 25 -0.567 1.319 -1.707 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.096 0.982 -0.368 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.362 0.138 -2.649 1.00 0.00 C ATOM 0 H LEU A 25 -4.284 2.816 -1.156 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.941 2.534 0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.618 0.846 -1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.445 1.982 -2.543 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.093 2.207 -2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.139 0.715 -0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.045 1.848 0.292 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.424 0.143 0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.701 -0.096 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.902 -0.729 -2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.738 0.393 -3.640 1.00 0.00 H new ATOM 357 N LYS A 26 -1.832 4.903 -1.910 1.00 0.00 N ATOM 358 CA LYS A 26 -1.146 6.151 -2.300 1.00 0.00 C ATOM 359 C LYS A 26 -0.869 7.057 -1.095 1.00 0.00 C ATOM 360 O LYS A 26 0.205 7.652 -1.003 1.00 0.00 O ATOM 361 CB LYS A 26 -1.988 6.853 -3.383 1.00 0.00 C ATOM 362 CG LYS A 26 -1.359 8.140 -3.960 1.00 0.00 C ATOM 363 CD LYS A 26 -1.741 9.456 -3.250 1.00 0.00 C ATOM 364 CE LYS A 26 -3.237 9.813 -3.308 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.687 10.156 -4.685 1.00 0.00 N ATOM 0 H LYS A 26 -2.684 4.726 -2.442 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.165 5.913 -2.711 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.161 6.152 -4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.963 7.099 -2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.274 8.036 -3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.643 8.221 -5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.439 9.389 -2.205 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.170 10.271 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.823 8.972 -2.936 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.432 10.656 -2.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.701 10.389 -4.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.148 10.975 -5.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.527 9.344 -5.315 1.00 0.00 H new ATOM 379 N ALA A 27 -1.794 7.118 -0.138 1.00 0.00 N ATOM 380 CA ALA A 27 -1.617 7.877 1.100 1.00 0.00 C ATOM 381 C ALA A 27 -0.624 7.183 2.051 1.00 0.00 C ATOM 382 O ALA A 27 0.271 7.827 2.594 1.00 0.00 O ATOM 383 CB ALA A 27 -2.990 8.075 1.750 1.00 0.00 C ATOM 0 H ALA A 27 -2.693 6.640 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.185 8.852 0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.876 8.640 2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.640 8.623 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.432 7.103 1.970 1.00 0.00 H new ATOM 389 N HIS A 28 -0.708 5.858 2.185 1.00 0.00 N ATOM 390 CA HIS A 28 0.210 5.054 2.993 1.00 0.00 C ATOM 391 C HIS A 28 1.663 5.110 2.466 1.00 0.00 C ATOM 392 O HIS A 28 2.618 5.171 3.242 1.00 0.00 O ATOM 393 CB HIS A 28 -0.345 3.629 3.044 1.00 0.00 C ATOM 394 CG HIS A 28 0.626 2.665 3.653 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.806 2.428 4.993 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.569 1.950 2.975 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.831 1.580 5.130 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.345 1.256 3.918 1.00 0.00 N ATOM 0 H HIS A 28 -1.430 5.303 1.726 1.00 0.00 H new ATOM 0 HA HIS A 28 0.269 5.460 4.003 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.271 3.622 3.619 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.595 3.302 2.035 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.254 2.829 5.752 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.697 1.922 1.903 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.198 1.206 6.074 1.00 0.00 H new ATOM 406 N MET A 29 1.845 5.171 1.146 1.00 0.00 N ATOM 407 CA MET A 29 3.147 5.337 0.485 1.00 0.00 C ATOM 408 C MET A 29 3.764 6.725 0.754 1.00 0.00 C ATOM 409 O MET A 29 4.986 6.872 0.701 1.00 0.00 O ATOM 410 CB MET A 29 2.990 5.094 -1.024 1.00 0.00 C ATOM 411 CG MET A 29 2.412 3.713 -1.381 1.00 0.00 C ATOM 412 SD MET A 29 3.477 2.561 -2.284 1.00 0.00 S ATOM 413 CE MET A 29 4.669 2.253 -0.977 1.00 0.00 C ATOM 0 H MET A 29 1.071 5.105 0.486 1.00 0.00 H new ATOM 0 HA MET A 29 3.835 4.602 0.903 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.342 5.866 -1.440 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.963 5.203 -1.502 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.105 3.229 -0.454 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.510 3.870 -1.973 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.138 1.281 -1.134 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.433 3.031 -0.990 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.161 2.260 -0.013 1.00 0.00 H new ATOM 423 N ASN A 30 2.945 7.727 1.104 1.00 0.00 N ATOM 424 CA ASN A 30 3.408 9.030 1.597 1.00 0.00 C ATOM 425 C ASN A 30 3.713 9.008 3.110 1.00 0.00 C ATOM 426 O ASN A 30 4.685 9.636 3.533 1.00 0.00 O ATOM 427 CB ASN A 30 2.389 10.123 1.215 1.00 0.00 C ATOM 428 CG ASN A 30 2.542 10.580 -0.227 1.00 0.00 C ATOM 429 OD1 ASN A 30 3.233 11.543 -0.523 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.922 9.914 -1.175 1.00 0.00 N ATOM 0 H ASN A 30 1.929 7.653 1.052 1.00 0.00 H new ATOM 0 HA ASN A 30 4.356 9.265 1.114 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.379 9.743 1.368 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.512 10.978 1.879 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.020 10.202 -2.148 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.343 9.109 -0.937 1.00 0.00 H new ATOM 437 N ARG A 31 2.973 8.232 3.924 1.00 0.00 N ATOM 438 CA ARG A 31 3.281 8.010 5.364 1.00 0.00 C ATOM 439 C ARG A 31 4.652 7.362 5.595 1.00 0.00 C ATOM 440 O ARG A 31 5.254 7.567 6.650 1.00 0.00 O ATOM 441 CB ARG A 31 2.214 7.134 6.044 1.00 0.00 C ATOM 442 CG ARG A 31 0.816 7.768 6.081 1.00 0.00 C ATOM 443 CD ARG A 31 -0.183 6.830 6.770 1.00 0.00 C ATOM 444 NE ARG A 31 -1.552 7.380 6.719 1.00 0.00 N ATOM 445 CZ ARG A 31 -2.642 6.838 7.234 1.00 0.00 C ATOM 446 NH1 ARG A 31 -2.618 5.705 7.880 1.00 0.00 N ATOM 447 NH2 ARG A 31 -3.794 7.431 7.108 1.00 0.00 N ATOM 0 H ARG A 31 2.140 7.736 3.608 1.00 0.00 H new ATOM 0 HA ARG A 31 3.289 9.006 5.807 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.155 6.180 5.521 1.00 0.00 H new ATOM 0 HB3 ARG A 31 2.531 6.919 7.064 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.856 8.719 6.612 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.481 7.983 5.066 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.162 5.853 6.287 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.113 6.678 7.808 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.669 8.271 6.236 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.737 5.206 8.002 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.480 5.318 8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.859 8.319 6.610 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.632 7.008 7.508 1.00 0.00 H new ATOM 461 N HIS A 32 5.164 6.617 4.611 1.00 0.00 N ATOM 462 CA HIS A 32 6.520 6.059 4.631 1.00 0.00 C ATOM 463 C HIS A 32 7.641 7.126 4.598 1.00 0.00 C ATOM 464 O HIS A 32 8.777 6.819 4.962 1.00 0.00 O ATOM 465 CB HIS A 32 6.684 5.057 3.475 1.00 0.00 C ATOM 466 CG HIS A 32 6.297 3.646 3.841 1.00 0.00 C ATOM 467 ND1 HIS A 32 7.024 2.806 4.652 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.234 2.929 3.365 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.425 1.607 4.672 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.320 1.618 3.892 1.00 0.00 N ATOM 0 H HIS A 32 4.642 6.381 3.767 1.00 0.00 H new ATOM 0 HA HIS A 32 6.634 5.550 5.588 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.076 5.385 2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.722 5.066 3.142 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.876 3.054 5.154 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.464 3.298 2.703 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.775 0.753 5.232 1.00 0.00 H new ATOM 478 N SER A 33 7.346 8.373 4.202 1.00 0.00 N ATOM 479 CA SER A 33 8.288 9.500 4.287 1.00 0.00 C ATOM 480 C SER A 33 8.303 10.095 5.703 1.00 0.00 C ATOM 481 O SER A 33 7.253 10.458 6.244 1.00 0.00 O ATOM 482 CB SER A 33 7.935 10.568 3.247 1.00 0.00 C ATOM 483 OG SER A 33 8.964 11.542 3.190 1.00 0.00 O ATOM 0 H SER A 33 6.440 8.630 3.811 1.00 0.00 H new ATOM 0 HA SER A 33 9.290 9.129 4.071 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.804 10.106 2.268 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.988 11.041 3.505 1.00 0.00 H new ATOM 0 HG SER A 33 8.734 12.222 2.522 1.00 0.00 H new ATOM 489 N THR A 34 9.487 10.185 6.314 1.00 0.00 N ATOM 490 CA THR A 34 9.692 10.587 7.722 1.00 0.00 C ATOM 491 C THR A 34 10.925 11.483 7.905 1.00 0.00 C ATOM 492 O THR A 34 11.810 11.541 7.047 1.00 0.00 O ATOM 493 CB THR A 34 9.820 9.357 8.648 1.00 0.00 C ATOM 494 OG1 THR A 34 10.872 8.511 8.226 1.00 0.00 O ATOM 495 CG2 THR A 34 8.543 8.516 8.702 1.00 0.00 C ATOM 0 H THR A 34 10.362 9.975 5.834 1.00 0.00 H new ATOM 0 HA THR A 34 8.807 11.160 7.999 1.00 0.00 H new ATOM 0 HB THR A 34 10.020 9.762 9.640 1.00 0.00 H new ATOM 0 HG1 THR A 34 10.934 7.741 8.829 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.695 7.667 9.368 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.721 9.127 9.074 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.303 8.154 7.702 1.00 0.00 H new ATOM 503 N GLU A 35 10.992 12.187 9.039 1.00 0.00 N ATOM 504 CA GLU A 35 12.123 13.035 9.457 1.00 0.00 C ATOM 505 C GLU A 35 12.583 12.691 10.888 1.00 0.00 C ATOM 506 O GLU A 35 11.785 12.232 11.714 1.00 0.00 O ATOM 507 CB GLU A 35 11.736 14.523 9.367 1.00 0.00 C ATOM 508 CG GLU A 35 11.472 15.036 7.939 1.00 0.00 C ATOM 509 CD GLU A 35 12.703 14.992 7.006 1.00 0.00 C ATOM 510 OE1 GLU A 35 13.864 14.982 7.488 1.00 0.00 O ATOM 511 OE2 GLU A 35 12.516 15.011 5.764 1.00 0.00 O ATOM 0 H GLU A 35 10.233 12.185 9.720 1.00 0.00 H new ATOM 0 HA GLU A 35 12.955 12.841 8.780 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.842 14.689 9.969 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.534 15.119 9.810 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.673 14.442 7.495 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.111 16.063 7.996 1.00 0.00 H new ATOM 518 N LYS A 36 13.872 12.918 11.180 1.00 0.00 N ATOM 519 CA LYS A 36 14.524 12.647 12.477 1.00 0.00 C ATOM 520 C LYS A 36 15.643 13.652 12.806 1.00 0.00 C ATOM 521 O LYS A 36 15.888 13.882 14.011 1.00 0.00 O ATOM 522 CB LYS A 36 15.021 11.186 12.524 1.00 0.00 C ATOM 523 CG LYS A 36 16.084 10.835 11.468 1.00 0.00 C ATOM 524 CD LYS A 36 16.490 9.359 11.570 1.00 0.00 C ATOM 525 CE LYS A 36 17.546 9.027 10.509 1.00 0.00 C ATOM 526 NZ LYS A 36 17.963 7.602 10.573 1.00 0.00 N ATOM 527 OXT LYS A 36 16.254 14.216 11.869 1.00 0.00 O ATOM 0 H LYS A 36 14.517 13.311 10.495 1.00 0.00 H new ATOM 0 HA LYS A 36 13.776 12.783 13.258 1.00 0.00 H new ATOM 0 HB2 LYS A 36 15.432 10.988 13.514 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.167 10.521 12.395 1.00 0.00 H new ATOM 0 HG2 LYS A 36 15.694 11.041 10.471 1.00 0.00 H new ATOM 0 HG3 LYS A 36 16.961 11.468 11.604 1.00 0.00 H new ATOM 0 HD2 LYS A 36 16.885 9.151 12.564 1.00 0.00 H new ATOM 0 HD3 LYS A 36 15.615 8.723 11.435 1.00 0.00 H new ATOM 0 HE2 LYS A 36 17.147 9.245 9.518 1.00 0.00 H new ATOM 0 HE3 LYS A 36 18.417 9.667 10.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.678 7.416 9.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 18.367 7.400 11.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 17.137 6.991 10.413 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 3.966 0.307 3.549 1.00 0.00 ZN