USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 164:sc= -0.0391 (180deg=-0.324) USER MOD Single : A 9 SER OG : rot 52:sc= 0.566 USER MOD Single : A 13 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.123) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00761 USER MOD Single : A 17 SER OG : rot 83:sc= 1.18 USER MOD Single : A 20 GLN : amide:sc= 0.862 K(o=0.86,f=-0.033) USER MOD Single : A 24 LYS NZ :NH3+ -173:sc=-0.00912 (180deg=-0.0784) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.790 -4.200 1.696 1.00 0.00 C HETATM 2 O ACE A 0 8.262 -5.128 2.303 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.063 -4.425 0.892 1.00 0.00 C HETATM 0 H1 ACE A 0 9.882 -4.175 -0.153 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.858 -3.791 1.284 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.362 -5.470 0.969 1.00 0.00 H new ATOM 7 N TYR A 1 8.287 -2.964 1.701 1.00 0.00 N ATOM 8 CA TYR A 1 7.071 -2.626 2.425 1.00 0.00 C ATOM 9 C TYR A 1 5.906 -3.231 1.658 1.00 0.00 C ATOM 10 O TYR A 1 5.644 -2.813 0.531 1.00 0.00 O ATOM 11 CB TYR A 1 6.908 -1.105 2.559 1.00 0.00 C ATOM 12 CG TYR A 1 7.978 -0.358 3.337 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.971 -1.033 4.076 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.945 1.049 3.346 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.972 -0.303 4.738 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.934 1.777 4.029 1.00 0.00 C ATOM 17 CZ TYR A 1 9.970 1.100 4.691 1.00 0.00 C ATOM 18 OH TYR A 1 10.956 1.796 5.324 1.00 0.00 O ATOM 0 H TYR A 1 8.710 -2.179 1.206 1.00 0.00 H new ATOM 0 HA TYR A 1 7.112 -3.025 3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.861 -0.681 1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.946 -0.909 3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.962 -2.111 4.133 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.156 1.572 2.826 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.745 -0.822 5.285 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.897 2.856 4.045 1.00 0.00 H new ATOM 0 HH TYR A 1 10.812 2.757 5.196 1.00 0.00 H new ATOM 28 N LYS A 2 5.234 -4.210 2.266 1.00 0.00 N ATOM 29 CA LYS A 2 4.109 -4.910 1.671 1.00 0.00 C ATOM 30 C LYS A 2 2.796 -4.380 2.240 1.00 0.00 C ATOM 31 O LYS A 2 2.702 -4.085 3.431 1.00 0.00 O ATOM 32 CB LYS A 2 4.248 -6.421 1.896 1.00 0.00 C ATOM 33 CG LYS A 2 5.637 -6.912 1.462 1.00 0.00 C ATOM 34 CD LYS A 2 5.678 -8.419 1.165 1.00 0.00 C ATOM 35 CE LYS A 2 4.992 -8.800 -0.154 1.00 0.00 C ATOM 36 NZ LYS A 2 5.609 -8.134 -1.315 1.00 0.00 N ATOM 0 H LYS A 2 5.466 -4.540 3.203 1.00 0.00 H new ATOM 0 HA LYS A 2 4.104 -4.730 0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.088 -6.653 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.478 -6.949 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.948 -6.364 0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.358 -6.683 2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.717 -8.747 1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.199 -8.956 1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.042 -9.881 -0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.936 -8.533 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.309 -8.611 -2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.310 -7.138 -1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.645 -8.182 -1.233 1.00 0.00 H new ATOM 50 N CYS A 3 1.781 -4.261 1.387 1.00 0.00 N ATOM 51 CA CYS A 3 0.462 -3.799 1.764 1.00 0.00 C ATOM 52 C CYS A 3 -0.198 -4.826 2.678 1.00 0.00 C ATOM 53 O CYS A 3 -0.462 -5.942 2.241 1.00 0.00 O ATOM 54 CB CYS A 3 -0.387 -3.663 0.505 1.00 0.00 C ATOM 55 SG CYS A 3 -2.112 -3.320 0.854 1.00 0.00 S ATOM 0 H CYS A 3 1.862 -4.490 0.396 1.00 0.00 H new ATOM 0 HA CYS A 3 0.545 -2.842 2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.018 -2.863 -0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.316 -4.583 -0.075 1.00 0.00 H new ATOM 60 N GLY A 4 -0.481 -4.457 3.930 1.00 0.00 N ATOM 61 CA GLY A 4 -1.131 -5.345 4.888 1.00 0.00 C ATOM 62 C GLY A 4 -2.417 -5.964 4.330 1.00 0.00 C ATOM 63 O GLY A 4 -2.734 -7.112 4.624 1.00 0.00 O ATOM 0 H GLY A 4 -0.265 -3.533 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.440 -6.140 5.169 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.363 -4.788 5.796 1.00 0.00 H new ATOM 67 N LEU A 5 -3.157 -5.197 3.522 1.00 0.00 N ATOM 68 CA LEU A 5 -4.405 -5.637 2.914 1.00 0.00 C ATOM 69 C LEU A 5 -4.187 -6.530 1.683 1.00 0.00 C ATOM 70 O LEU A 5 -5.145 -7.158 1.236 1.00 0.00 O ATOM 71 CB LEU A 5 -5.290 -4.423 2.594 1.00 0.00 C ATOM 72 CG LEU A 5 -5.573 -3.526 3.815 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.409 -2.319 3.381 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.321 -4.276 4.925 1.00 0.00 C ATOM 0 H LEU A 5 -2.898 -4.243 3.273 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.923 -6.264 3.640 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.808 -3.827 1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.237 -4.773 2.183 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.610 -3.206 4.214 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.609 -1.685 4.245 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.862 -1.748 2.631 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.353 -2.663 2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.498 -3.603 5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.276 -4.636 4.541 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.722 -5.123 5.259 1.00 0.00 H new ATOM 86 N CYS A 6 -2.966 -6.620 1.134 1.00 0.00 N ATOM 87 CA CYS A 6 -2.668 -7.494 0.002 1.00 0.00 C ATOM 88 C CYS A 6 -1.181 -7.879 -0.033 1.00 0.00 C ATOM 89 O CYS A 6 -0.798 -8.787 0.701 1.00 0.00 O ATOM 90 CB CYS A 6 -3.300 -7.044 -1.332 1.00 0.00 C ATOM 91 SG CYS A 6 -2.764 -5.525 -2.159 1.00 0.00 S ATOM 0 H CYS A 6 -2.162 -6.087 1.466 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.190 -8.436 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.159 -7.859 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.373 -6.952 -1.161 1.00 0.00 H new ATOM 96 N GLU A 7 -0.329 -7.245 -0.849 1.00 0.00 N ATOM 97 CA GLU A 7 1.089 -7.559 -0.937 1.00 0.00 C ATOM 98 C GLU A 7 1.808 -6.411 -1.656 1.00 0.00 C ATOM 99 O GLU A 7 1.669 -5.273 -1.224 1.00 0.00 O ATOM 100 CB GLU A 7 1.288 -8.952 -1.569 1.00 0.00 C ATOM 101 CG GLU A 7 0.470 -9.143 -2.858 1.00 0.00 C ATOM 102 CD GLU A 7 0.945 -10.361 -3.643 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.057 -10.256 -4.205 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.200 -11.363 -3.661 1.00 0.00 O ATOM 0 H GLU A 7 -0.617 -6.490 -1.472 1.00 0.00 H new ATOM 0 HA GLU A 7 1.544 -7.633 0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.345 -9.098 -1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.004 -9.718 -0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.585 -9.258 -2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.555 -8.252 -3.480 1.00 0.00 H new ATOM 111 N ARG A 8 2.547 -6.704 -2.732 1.00 0.00 N ATOM 112 CA ARG A 8 3.315 -5.767 -3.554 1.00 0.00 C ATOM 113 C ARG A 8 4.410 -5.037 -2.752 1.00 0.00 C ATOM 114 O ARG A 8 4.135 -4.328 -1.793 1.00 0.00 O ATOM 115 CB ARG A 8 2.375 -4.789 -4.275 1.00 0.00 C ATOM 116 CG ARG A 8 1.455 -5.473 -5.295 1.00 0.00 C ATOM 117 CD ARG A 8 0.361 -4.510 -5.780 1.00 0.00 C ATOM 118 NE ARG A 8 0.931 -3.319 -6.427 1.00 0.00 N ATOM 119 CZ ARG A 8 0.215 -2.311 -6.943 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.119 -2.344 -6.917 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.839 -1.262 -7.480 1.00 0.00 N ATOM 0 H ARG A 8 2.629 -7.662 -3.072 1.00 0.00 H new ATOM 0 HA ARG A 8 3.841 -6.348 -4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.765 -4.271 -3.536 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.971 -4.031 -4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.042 -5.820 -6.145 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.996 -6.353 -4.844 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.294 -5.027 -6.482 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.256 -4.205 -4.935 1.00 0.00 H new ATOM 0 HE ARG A 8 1.947 -3.255 -6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.601 -3.141 -6.502 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.656 -1.572 -7.312 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.858 -1.229 -7.497 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.297 -0.493 -7.874 1.00 0.00 H new ATOM 135 N SER A 9 5.677 -5.198 -3.138 1.00 0.00 N ATOM 136 CA SER A 9 6.804 -4.566 -2.468 1.00 0.00 C ATOM 137 C SER A 9 6.902 -3.101 -2.903 1.00 0.00 C ATOM 138 O SER A 9 7.468 -2.826 -3.960 1.00 0.00 O ATOM 139 CB SER A 9 8.061 -5.338 -2.878 1.00 0.00 C ATOM 140 OG SER A 9 8.041 -5.506 -4.283 1.00 0.00 O ATOM 0 H SER A 9 5.947 -5.777 -3.933 1.00 0.00 H new ATOM 0 HA SER A 9 6.686 -4.586 -1.385 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.956 -4.796 -2.573 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.091 -6.307 -2.380 1.00 0.00 H new ATOM 0 HG SER A 9 7.898 -4.638 -4.714 1.00 0.00 H new ATOM 146 N PHE A 10 6.364 -2.173 -2.108 1.00 0.00 N ATOM 147 CA PHE A 10 6.378 -0.748 -2.430 1.00 0.00 C ATOM 148 C PHE A 10 7.697 -0.088 -2.052 1.00 0.00 C ATOM 149 O PHE A 10 8.186 0.781 -2.763 1.00 0.00 O ATOM 150 CB PHE A 10 5.218 -0.037 -1.731 1.00 0.00 C ATOM 151 CG PHE A 10 3.873 -0.446 -2.280 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.451 0.058 -3.523 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.146 -1.478 -1.664 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.339 -0.503 -4.169 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.010 -2.011 -2.286 1.00 0.00 C ATOM 156 CZ PHE A 10 1.632 -1.554 -3.559 1.00 0.00 C ATOM 0 H PHE A 10 5.907 -2.391 -1.223 1.00 0.00 H new ATOM 0 HA PHE A 10 6.263 -0.658 -3.510 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.253 -0.256 -0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.338 1.041 -1.840 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.984 0.878 -3.981 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.465 -1.862 -0.706 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.027 -0.128 -5.133 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.426 -2.771 -1.788 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.797 -2.010 -4.070 1.00 0.00 H new ATOM 166 N VAL A 11 8.258 -0.474 -0.906 1.00 0.00 N ATOM 167 CA VAL A 11 9.502 -0.010 -0.320 1.00 0.00 C ATOM 168 C VAL A 11 9.436 1.426 0.210 1.00 0.00 C ATOM 169 O VAL A 11 10.075 1.759 1.204 1.00 0.00 O ATOM 170 CB VAL A 11 10.709 -0.303 -1.231 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.846 -0.646 -0.277 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.536 -1.512 -2.166 1.00 0.00 C ATOM 0 H VAL A 11 7.811 -1.179 -0.320 1.00 0.00 H new ATOM 0 HA VAL A 11 9.664 -0.603 0.580 1.00 0.00 H new ATOM 0 HB VAL A 11 10.867 0.563 -1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.747 -0.869 -0.849 1.00 0.00 H new ATOM 0 HG12 VAL A 11 12.035 0.201 0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.571 -1.516 0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.436 -1.639 -2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.367 -2.410 -1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.682 -1.345 -2.822 1.00 0.00 H new ATOM 182 N GLU A 12 8.642 2.264 -0.444 1.00 0.00 N ATOM 183 CA GLU A 12 8.404 3.649 -0.087 1.00 0.00 C ATOM 184 C GLU A 12 7.082 3.740 0.670 1.00 0.00 C ATOM 185 O GLU A 12 6.039 3.338 0.150 1.00 0.00 O ATOM 186 CB GLU A 12 8.346 4.513 -1.351 1.00 0.00 C ATOM 187 CG GLU A 12 9.733 4.837 -1.913 1.00 0.00 C ATOM 188 CD GLU A 12 10.454 3.618 -2.481 1.00 0.00 C ATOM 189 OE1 GLU A 12 10.073 3.203 -3.595 1.00 0.00 O ATOM 190 OE2 GLU A 12 11.381 3.136 -1.793 1.00 0.00 O ATOM 0 H GLU A 12 8.124 1.979 -1.276 1.00 0.00 H new ATOM 0 HA GLU A 12 9.215 4.013 0.544 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.762 3.996 -2.113 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.824 5.443 -1.126 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.634 5.589 -2.696 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.343 5.277 -1.124 1.00 0.00 H new ATOM 197 N LYS A 13 7.114 4.282 1.892 1.00 0.00 N ATOM 198 CA LYS A 13 5.917 4.452 2.707 1.00 0.00 C ATOM 199 C LYS A 13 4.871 5.302 1.978 1.00 0.00 C ATOM 200 O LYS A 13 3.671 5.096 2.151 1.00 0.00 O ATOM 201 CB LYS A 13 6.280 4.992 4.100 1.00 0.00 C ATOM 202 CG LYS A 13 6.851 6.419 4.124 1.00 0.00 C ATOM 203 CD LYS A 13 5.755 7.474 4.358 1.00 0.00 C ATOM 204 CE LYS A 13 6.336 8.892 4.391 1.00 0.00 C ATOM 205 NZ LYS A 13 6.924 9.273 3.095 1.00 0.00 N ATOM 0 H LYS A 13 7.969 4.613 2.338 1.00 0.00 H new ATOM 0 HA LYS A 13 5.455 3.478 2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.388 4.965 4.726 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.008 4.320 4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.602 6.496 4.910 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.356 6.624 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.007 7.405 3.568 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.245 7.267 5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.551 9.600 4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.098 8.955 5.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.933 10.309 3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.898 8.912 3.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.357 8.867 2.324 1.00 0.00 H new ATOM 219 N SER A 14 5.313 6.251 1.147 1.00 0.00 N ATOM 220 CA SER A 14 4.434 7.109 0.375 1.00 0.00 C ATOM 221 C SER A 14 3.663 6.245 -0.617 1.00 0.00 C ATOM 222 O SER A 14 2.435 6.281 -0.670 1.00 0.00 O ATOM 223 CB SER A 14 5.300 8.147 -0.346 1.00 0.00 C ATOM 224 OG SER A 14 6.489 7.515 -0.797 1.00 0.00 O ATOM 0 H SER A 14 6.304 6.440 0.996 1.00 0.00 H new ATOM 0 HA SER A 14 3.716 7.627 1.011 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.756 8.573 -1.189 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.541 8.970 0.326 1.00 0.00 H new ATOM 0 HG SER A 14 7.051 8.169 -1.262 1.00 0.00 H new ATOM 230 N ALA A 15 4.396 5.459 -1.407 1.00 0.00 N ATOM 231 CA ALA A 15 3.815 4.556 -2.391 1.00 0.00 C ATOM 232 C ALA A 15 2.867 3.580 -1.697 1.00 0.00 C ATOM 233 O ALA A 15 1.760 3.352 -2.176 1.00 0.00 O ATOM 234 CB ALA A 15 4.921 3.835 -3.163 1.00 0.00 C ATOM 0 H ALA A 15 5.415 5.434 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 15 3.233 5.125 -3.116 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.474 3.163 -3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.544 4.568 -3.675 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.534 3.260 -2.469 1.00 0.00 H new ATOM 240 N LEU A 16 3.286 3.015 -0.562 1.00 0.00 N ATOM 241 CA LEU A 16 2.500 2.093 0.220 1.00 0.00 C ATOM 242 C LEU A 16 1.169 2.750 0.604 1.00 0.00 C ATOM 243 O LEU A 16 0.095 2.212 0.323 1.00 0.00 O ATOM 244 CB LEU A 16 3.379 1.734 1.429 1.00 0.00 C ATOM 245 CG LEU A 16 2.949 0.546 2.278 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.555 0.712 2.848 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.943 -0.736 1.465 1.00 0.00 C ATOM 0 H LEU A 16 4.206 3.199 -0.162 1.00 0.00 H new ATOM 0 HA LEU A 16 2.229 1.185 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.389 1.541 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.435 2.609 2.077 1.00 0.00 H new ATOM 0 HG LEU A 16 3.675 0.494 3.089 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.299 -0.164 3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.523 1.602 3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.839 0.817 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.632 -1.567 2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.248 -0.635 0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.945 -0.928 1.081 1.00 0.00 H new ATOM 259 N SER A 17 1.244 3.925 1.240 1.00 0.00 N ATOM 260 CA SER A 17 0.077 4.683 1.670 1.00 0.00 C ATOM 261 C SER A 17 -0.845 4.967 0.485 1.00 0.00 C ATOM 262 O SER A 17 -2.058 4.776 0.575 1.00 0.00 O ATOM 263 CB SER A 17 0.514 5.988 2.343 1.00 0.00 C ATOM 264 OG SER A 17 1.337 5.712 3.457 1.00 0.00 O ATOM 0 H SER A 17 2.129 4.376 1.470 1.00 0.00 H new ATOM 0 HA SER A 17 -0.478 4.089 2.396 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.053 6.611 1.629 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.362 6.553 2.661 1.00 0.00 H new ATOM 0 HG SER A 17 2.257 5.560 3.155 1.00 0.00 H new ATOM 270 N ARG A 18 -0.271 5.420 -0.631 1.00 0.00 N ATOM 271 CA ARG A 18 -1.029 5.716 -1.834 1.00 0.00 C ATOM 272 C ARG A 18 -1.659 4.449 -2.412 1.00 0.00 C ATOM 273 O ARG A 18 -2.777 4.508 -2.917 1.00 0.00 O ATOM 274 CB ARG A 18 -0.141 6.422 -2.864 1.00 0.00 C ATOM 275 CG ARG A 18 0.146 7.867 -2.427 1.00 0.00 C ATOM 276 CD ARG A 18 1.149 8.541 -3.368 1.00 0.00 C ATOM 277 NE ARG A 18 2.466 7.898 -3.278 1.00 0.00 N ATOM 278 CZ ARG A 18 3.514 8.195 -4.060 1.00 0.00 C ATOM 279 NH1 ARG A 18 3.417 9.155 -4.980 1.00 0.00 N ATOM 280 NH2 ARG A 18 4.663 7.534 -3.919 1.00 0.00 N ATOM 0 H ARG A 18 0.731 5.590 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.843 6.392 -1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.796 5.878 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.632 6.421 -3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.783 8.437 -2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.538 7.871 -1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.784 8.488 -4.394 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.238 9.598 -3.115 1.00 0.00 H new ATOM 0 HE ARG A 18 2.593 7.174 -2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.542 9.668 -5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.217 9.377 -5.572 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.746 6.801 -3.215 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.459 7.762 -4.515 1.00 0.00 H new ATOM 294 N HIS A 19 -0.988 3.295 -2.350 1.00 0.00 N ATOM 295 CA HIS A 19 -1.578 2.089 -2.905 1.00 0.00 C ATOM 296 C HIS A 19 -2.871 1.723 -2.167 1.00 0.00 C ATOM 297 O HIS A 19 -3.770 1.139 -2.773 1.00 0.00 O ATOM 298 CB HIS A 19 -0.540 0.963 -2.928 1.00 0.00 C ATOM 299 CG HIS A 19 -1.180 -0.391 -3.034 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.779 -0.945 -4.144 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.528 -1.149 -1.956 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.472 -2.021 -3.729 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.365 -2.163 -2.399 1.00 0.00 N ATOM 0 H HIS A 19 -0.064 3.177 -1.933 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.871 2.264 -3.940 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.137 1.111 -3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.064 1.008 -2.022 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.710 -0.603 -5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.209 -0.989 -0.937 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.035 -2.678 -4.375 1.00 0.00 H new ATOM 311 N GLN A 20 -2.993 2.061 -0.877 1.00 0.00 N ATOM 312 CA GLN A 20 -4.190 1.723 -0.125 1.00 0.00 C ATOM 313 C GLN A 20 -5.488 2.146 -0.807 1.00 0.00 C ATOM 314 O GLN A 20 -6.503 1.506 -0.550 1.00 0.00 O ATOM 315 CB GLN A 20 -4.149 2.278 1.299 1.00 0.00 C ATOM 316 CG GLN A 20 -2.883 1.889 2.054 1.00 0.00 C ATOM 317 CD GLN A 20 -2.583 0.401 2.006 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.303 -0.415 2.572 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.506 0.045 1.318 1.00 0.00 N ATOM 0 H GLN A 20 -2.282 2.562 -0.345 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.190 0.634 -0.084 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.224 3.365 1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.018 1.917 1.849 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.038 2.436 1.636 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.980 2.199 3.095 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.934 0.756 0.862 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.250 -0.940 1.245 1.00 0.00 H new ATOM 328 N ARG A 21 -5.484 3.184 -1.658 1.00 0.00 N ATOM 329 CA ARG A 21 -6.688 3.655 -2.340 1.00 0.00 C ATOM 330 C ARG A 21 -7.525 2.528 -2.959 1.00 0.00 C ATOM 331 O ARG A 21 -8.745 2.662 -3.021 1.00 0.00 O ATOM 332 CB ARG A 21 -6.376 4.723 -3.399 1.00 0.00 C ATOM 333 CG ARG A 21 -5.688 6.002 -2.894 1.00 0.00 C ATOM 334 CD ARG A 21 -6.477 6.863 -1.892 1.00 0.00 C ATOM 335 NE ARG A 21 -6.648 6.244 -0.566 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.671 5.894 0.286 1.00 0.00 C ATOM 337 NH1 ARG A 21 -4.393 6.137 -0.003 1.00 0.00 N ATOM 338 NH2 ARG A 21 -5.989 5.289 1.430 1.00 0.00 N ATOM 0 H ARG A 21 -4.645 3.716 -1.889 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.292 4.109 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.742 4.272 -4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.310 5.006 -3.885 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.743 5.719 -2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.446 6.621 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.967 7.819 -1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.461 7.077 -2.310 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.606 6.063 -0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.147 6.594 -0.881 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.661 5.866 0.654 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.966 5.096 1.651 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.255 5.018 2.085 1.00 0.00 H new ATOM 352 N VAL A 22 -6.907 1.427 -3.412 1.00 0.00 N ATOM 353 CA VAL A 22 -7.674 0.330 -3.999 1.00 0.00 C ATOM 354 C VAL A 22 -8.683 -0.253 -2.992 1.00 0.00 C ATOM 355 O VAL A 22 -9.761 -0.694 -3.384 1.00 0.00 O ATOM 356 CB VAL A 22 -6.769 -0.778 -4.579 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.587 -0.276 -5.400 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.167 -1.671 -3.502 1.00 0.00 C ATOM 0 H VAL A 22 -5.898 1.278 -3.383 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.233 0.754 -4.833 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.460 -1.323 -5.222 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.010 -1.126 -5.765 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.953 0.305 -6.247 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.952 0.353 -4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.540 -2.431 -3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.562 -1.068 -2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.967 -2.154 -2.941 1.00 0.00 H new ATOM 368 N HIS A 23 -8.325 -0.269 -1.701 1.00 0.00 N ATOM 369 CA HIS A 23 -9.139 -0.817 -0.619 1.00 0.00 C ATOM 370 C HIS A 23 -9.838 0.309 0.139 1.00 0.00 C ATOM 371 O HIS A 23 -11.039 0.276 0.392 1.00 0.00 O ATOM 372 CB HIS A 23 -8.244 -1.573 0.383 1.00 0.00 C ATOM 373 CG HIS A 23 -7.136 -2.388 -0.225 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.290 -3.565 -0.921 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.800 -2.076 -0.197 1.00 0.00 C ATOM 376 CE1 HIS A 23 -6.066 -3.953 -1.317 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.129 -3.109 -0.869 1.00 0.00 N ATOM 0 H HIS A 23 -7.436 0.111 -1.376 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.875 -1.491 -1.058 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.804 -0.849 1.069 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.873 -2.235 0.978 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.168 -4.051 -1.102 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.352 -1.204 0.255 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.865 -4.829 -1.916 1.00 0.00 H new ATOM 385 N LYS A 24 -9.025 1.293 0.522 1.00 0.00 N ATOM 386 CA LYS A 24 -9.315 2.480 1.303 1.00 0.00 C ATOM 387 C LYS A 24 -10.164 2.207 2.553 1.00 0.00 C ATOM 388 O LYS A 24 -10.922 3.073 2.987 1.00 0.00 O ATOM 389 CB LYS A 24 -9.838 3.628 0.421 1.00 0.00 C ATOM 390 CG LYS A 24 -11.135 3.300 -0.335 1.00 0.00 C ATOM 391 CD LYS A 24 -11.595 4.450 -1.245 1.00 0.00 C ATOM 392 CE LYS A 24 -11.902 5.758 -0.505 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.878 5.559 0.581 1.00 0.00 N ATOM 0 H LYS A 24 -8.040 1.268 0.260 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.365 2.824 1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.007 4.504 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.067 3.896 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.984 2.404 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.923 3.073 0.383 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.821 4.640 -1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.487 4.135 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.979 6.167 -0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.289 6.492 -1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.148 6.481 0.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.723 5.083 0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.453 4.972 1.327 1.00 0.00 H new ATOM 407 N ASN A 25 -10.019 1.009 3.135 1.00 0.00 N ATOM 408 CA ASN A 25 -10.700 0.526 4.333 1.00 0.00 C ATOM 409 C ASN A 25 -12.224 0.433 4.184 1.00 0.00 C ATOM 410 O ASN A 25 -12.783 -0.655 4.268 1.00 0.00 O ATOM 411 CB ASN A 25 -10.292 1.332 5.574 1.00 0.00 C ATOM 412 CG ASN A 25 -11.025 0.826 6.813 1.00 0.00 C ATOM 413 OD1 ASN A 25 -11.916 1.491 7.327 1.00 0.00 O ATOM 414 ND2 ASN A 25 -10.660 -0.355 7.304 1.00 0.00 N ATOM 0 H ASN A 25 -9.381 0.311 2.753 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.363 -0.501 4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.215 1.255 5.726 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.517 2.387 5.418 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.126 -0.730 8.130 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.914 -0.886 6.854 1.00 0.00 H new HETATM 421 N NH2 A 26 -12.908 1.553 3.972 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.188 -3.480 -1.169 1.00 0.00 ZN