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= -0.0155 (180deg=-0.232) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -171:sc=-0.00125 (180deg=-0.105) USER MOD Single : A 14 SER OG : rot 130:sc= 1.43 USER MOD Single : A 17 SER OG : rot 75:sc= 1.12 USER MOD Single : A 20 GLN : amide:sc= 0.307 X(o=0.31,f=-0.19) USER MOD Single : A 24 LYS NZ :NH3+ 174:sc= -0.0086 (180deg=-0.068) USER MOD Single : A 25 ASN : amide:sc= 1.11 K(o=1.1,f=-0.0015) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.909 -3.635 1.318 1.00 0.00 C HETATM 2 O ACE A 0 8.585 -4.535 2.091 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.105 -3.797 0.390 1.00 0.00 C HETATM 0 H1 ACE A 0 9.776 -3.711 -0.646 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.839 -3.020 0.604 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.557 -4.776 0.547 1.00 0.00 H new ATOM 7 N TYR A 1 8.238 -2.486 1.240 1.00 0.00 N ATOM 8 CA TYR A 1 7.077 -2.203 2.061 1.00 0.00 C ATOM 9 C TYR A 1 5.916 -3.092 1.618 1.00 0.00 C ATOM 10 O TYR A 1 5.399 -2.929 0.512 1.00 0.00 O ATOM 11 CB TYR A 1 6.695 -0.723 1.964 1.00 0.00 C ATOM 12 CG TYR A 1 7.588 0.210 2.754 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.749 0.753 2.177 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.241 0.545 4.076 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.535 1.662 2.904 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.015 1.473 4.793 1.00 0.00 C ATOM 17 CZ TYR A 1 9.159 2.036 4.203 1.00 0.00 C ATOM 18 OH TYR A 1 9.883 2.979 4.868 1.00 0.00 O ATOM 0 H TYR A 1 8.490 -1.730 0.604 1.00 0.00 H new ATOM 0 HA TYR A 1 7.313 -2.418 3.103 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.715 -0.424 0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.669 -0.602 2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.037 0.471 1.175 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.379 0.088 4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.430 2.074 2.462 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.731 1.753 5.797 1.00 0.00 H new ATOM 0 HH TYR A 1 9.492 3.126 5.755 1.00 0.00 H new ATOM 28 N LYS A 2 5.522 -4.019 2.494 1.00 0.00 N ATOM 29 CA LYS A 2 4.408 -4.935 2.289 1.00 0.00 C ATOM 30 C LYS A 2 3.111 -4.247 2.723 1.00 0.00 C ATOM 31 O LYS A 2 3.128 -3.424 3.635 1.00 0.00 O ATOM 32 CB LYS A 2 4.650 -6.269 3.018 1.00 0.00 C ATOM 33 CG LYS A 2 4.451 -6.280 4.545 1.00 0.00 C ATOM 34 CD LYS A 2 5.401 -5.348 5.313 1.00 0.00 C ATOM 35 CE LYS A 2 5.328 -5.576 6.828 1.00 0.00 C ATOM 36 NZ LYS A 2 5.843 -6.902 7.214 1.00 0.00 N ATOM 0 H LYS A 2 5.987 -4.153 3.392 1.00 0.00 H new ATOM 0 HA LYS A 2 4.320 -5.184 1.232 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.985 -7.017 2.585 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.670 -6.589 2.808 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.423 -5.995 4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.586 -7.298 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.423 -5.510 4.971 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.151 -4.311 5.090 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.901 -4.802 7.339 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.294 -5.478 7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.030 -6.917 8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.138 -7.630 6.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.725 -7.096 6.698 1.00 0.00 H new ATOM 50 N CYS A 3 1.994 -4.572 2.067 1.00 0.00 N ATOM 51 CA CYS A 3 0.702 -3.950 2.339 1.00 0.00 C ATOM 52 C CYS A 3 -0.045 -4.592 3.509 1.00 0.00 C ATOM 53 O CYS A 3 -0.306 -3.921 4.505 1.00 0.00 O ATOM 54 CB CYS A 3 -0.137 -3.952 1.063 1.00 0.00 C ATOM 55 SG CYS A 3 -1.875 -3.579 1.334 1.00 0.00 S ATOM 0 H CYS A 3 1.964 -5.277 1.330 1.00 0.00 H new ATOM 0 HA CYS A 3 0.887 -2.922 2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.277 -3.223 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.055 -4.929 0.587 1.00 0.00 H new ATOM 60 N GLY A 4 -0.411 -5.871 3.396 1.00 0.00 N ATOM 61 CA GLY A 4 -1.154 -6.600 4.421 1.00 0.00 C ATOM 62 C GLY A 4 -2.479 -7.083 3.837 1.00 0.00 C ATOM 63 O GLY A 4 -2.791 -8.268 3.900 1.00 0.00 O ATOM 0 H GLY A 4 -0.195 -6.437 2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.569 -7.449 4.776 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.336 -5.956 5.281 1.00 0.00 H new ATOM 67 N LEU A 5 -3.249 -6.165 3.241 1.00 0.00 N ATOM 68 CA LEU A 5 -4.517 -6.497 2.593 1.00 0.00 C ATOM 69 C LEU A 5 -4.242 -7.199 1.259 1.00 0.00 C ATOM 70 O LEU A 5 -5.125 -7.837 0.690 1.00 0.00 O ATOM 71 CB LEU A 5 -5.361 -5.232 2.389 1.00 0.00 C ATOM 72 CG LEU A 5 -5.794 -4.569 3.708 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.507 -3.250 3.397 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.742 -5.465 4.518 1.00 0.00 C ATOM 0 H LEU A 5 -3.009 -5.175 3.196 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.084 -7.174 3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.790 -4.514 1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.249 -5.486 1.810 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.898 -4.398 4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.816 -2.775 4.328 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.828 -2.587 2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.385 -3.447 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.022 -4.958 5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.637 -5.672 3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.241 -6.403 4.757 1.00 0.00 H new ATOM 86 N CYS A 6 -3.004 -7.098 0.774 1.00 0.00 N ATOM 87 CA CYS A 6 -2.443 -7.715 -0.389 1.00 0.00 C ATOM 88 C CYS A 6 -0.941 -7.631 -0.095 1.00 0.00 C ATOM 89 O CYS A 6 -0.543 -7.386 1.049 1.00 0.00 O ATOM 90 CB CYS A 6 -2.891 -7.014 -1.673 1.00 0.00 C ATOM 91 SG CYS A 6 -2.120 -5.420 -2.011 1.00 0.00 S ATOM 0 H CYS A 6 -2.312 -6.518 1.249 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.764 -8.741 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.692 -7.678 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.971 -6.871 -1.628 1.00 0.00 H new ATOM 96 N GLU A 7 -0.098 -7.818 -1.093 1.00 0.00 N ATOM 97 CA GLU A 7 1.341 -7.830 -0.916 1.00 0.00 C ATOM 98 C GLU A 7 2.087 -7.558 -2.221 1.00 0.00 C ATOM 99 O GLU A 7 2.170 -8.411 -3.099 1.00 0.00 O ATOM 100 CB GLU A 7 1.799 -9.137 -0.234 1.00 0.00 C ATOM 101 CG GLU A 7 0.935 -10.389 -0.488 1.00 0.00 C ATOM 102 CD GLU A 7 0.856 -10.799 -1.955 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.848 -11.391 -2.432 1.00 0.00 O ATOM 104 OE2 GLU A 7 -0.205 -10.536 -2.564 1.00 0.00 O ATOM 0 H GLU A 7 -0.396 -7.967 -2.057 1.00 0.00 H new ATOM 0 HA GLU A 7 1.600 -7.007 -0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.816 -9.353 -0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.840 -8.964 0.841 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.339 -11.220 0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.073 -10.204 -0.118 1.00 0.00 H new ATOM 111 N ARG A 8 2.639 -6.355 -2.330 1.00 0.00 N ATOM 112 CA ARG A 8 3.494 -5.903 -3.413 1.00 0.00 C ATOM 113 C ARG A 8 4.592 -5.128 -2.689 1.00 0.00 C ATOM 114 O ARG A 8 4.279 -4.338 -1.801 1.00 0.00 O ATOM 115 CB ARG A 8 2.760 -5.024 -4.435 1.00 0.00 C ATOM 116 CG ARG A 8 1.644 -5.754 -5.198 1.00 0.00 C ATOM 117 CD ARG A 8 0.276 -5.536 -4.540 1.00 0.00 C ATOM 118 NE ARG A 8 -0.793 -6.277 -5.225 1.00 0.00 N ATOM 119 CZ ARG A 8 -1.109 -7.562 -5.010 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.317 -8.351 -4.284 1.00 0.00 N ATOM 121 NH2 ARG A 8 -2.239 -8.059 -5.511 1.00 0.00 N ATOM 0 H ARG A 8 2.492 -5.632 -1.625 1.00 0.00 H new ATOM 0 HA ARG A 8 3.869 -6.733 -4.011 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.332 -4.165 -3.919 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.484 -4.637 -5.152 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.614 -5.399 -6.228 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.865 -6.821 -5.235 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.322 -5.849 -3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.038 -4.472 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.340 -5.771 -5.922 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.544 -7.979 -3.883 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.572 -9.327 -4.130 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.861 -7.462 -6.056 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.482 -9.036 -5.349 1.00 0.00 H new ATOM 135 N SER A 9 5.857 -5.369 -3.028 1.00 0.00 N ATOM 136 CA SER A 9 6.990 -4.739 -2.372 1.00 0.00 C ATOM 137 C SER A 9 7.135 -3.282 -2.815 1.00 0.00 C ATOM 138 O SER A 9 7.883 -2.993 -3.747 1.00 0.00 O ATOM 139 CB SER A 9 8.245 -5.555 -2.710 1.00 0.00 C ATOM 140 OG SER A 9 7.986 -6.930 -2.493 1.00 0.00 O ATOM 0 H SER A 9 6.122 -6.014 -3.773 1.00 0.00 H new ATOM 0 HA SER A 9 6.841 -4.725 -1.292 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.532 -5.387 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.081 -5.229 -2.091 1.00 0.00 H new ATOM 0 HG SER A 9 8.786 -7.452 -2.710 1.00 0.00 H new ATOM 146 N PHE A 10 6.436 -2.359 -2.151 1.00 0.00 N ATOM 147 CA PHE A 10 6.535 -0.949 -2.506 1.00 0.00 C ATOM 148 C PHE A 10 7.878 -0.408 -2.010 1.00 0.00 C ATOM 149 O PHE A 10 8.365 -0.804 -0.954 1.00 0.00 O ATOM 150 CB PHE A 10 5.348 -0.165 -1.937 1.00 0.00 C ATOM 151 CG PHE A 10 4.034 -0.455 -2.640 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.772 0.144 -3.886 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.125 -1.396 -2.117 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.633 -0.224 -4.622 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.977 -1.748 -2.844 1.00 0.00 C ATOM 156 CZ PHE A 10 1.752 -1.193 -4.114 1.00 0.00 C ATOM 0 H PHE A 10 5.805 -2.562 -1.376 1.00 0.00 H new ATOM 0 HA PHE A 10 6.495 -0.831 -3.589 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.243 -0.399 -0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.561 0.902 -2.008 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.449 0.889 -4.278 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.312 -1.848 -1.154 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.435 0.238 -5.578 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.267 -2.446 -2.426 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.902 -1.511 -4.700 1.00 0.00 H new ATOM 166 N VAL A 11 8.495 0.490 -2.780 1.00 0.00 N ATOM 167 CA VAL A 11 9.806 1.034 -2.448 1.00 0.00 C ATOM 168 C VAL A 11 9.783 1.989 -1.252 1.00 0.00 C ATOM 169 O VAL A 11 10.766 2.059 -0.517 1.00 0.00 O ATOM 170 CB VAL A 11 10.461 1.673 -3.686 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.531 0.662 -4.837 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.747 2.943 -4.164 1.00 0.00 C ATOM 0 H VAL A 11 8.100 0.857 -3.646 1.00 0.00 H new ATOM 0 HA VAL A 11 10.423 0.193 -2.132 1.00 0.00 H new ATOM 0 HB VAL A 11 11.465 1.965 -3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.997 1.130 -5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.122 -0.200 -4.529 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.524 0.337 -5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.260 3.342 -5.039 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.716 2.704 -4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.756 3.687 -3.368 1.00 0.00 H new ATOM 182 N GLU A 12 8.685 2.728 -1.052 1.00 0.00 N ATOM 183 CA GLU A 12 8.573 3.696 0.032 1.00 0.00 C ATOM 184 C GLU A 12 7.186 3.687 0.677 1.00 0.00 C ATOM 185 O GLU A 12 6.187 3.333 0.045 1.00 0.00 O ATOM 186 CB GLU A 12 8.981 5.088 -0.476 1.00 0.00 C ATOM 187 CG GLU A 12 8.098 5.611 -1.618 1.00 0.00 C ATOM 188 CD GLU A 12 8.651 6.911 -2.194 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.491 6.813 -3.113 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.220 7.976 -1.699 1.00 0.00 O ATOM 0 H GLU A 12 7.853 2.668 -1.639 1.00 0.00 H new ATOM 0 HA GLU A 12 9.261 3.409 0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.942 5.794 0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.016 5.052 -0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.035 4.860 -2.405 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.085 5.775 -1.251 1.00 0.00 H new ATOM 197 N LYS A 13 7.136 4.094 1.951 1.00 0.00 N ATOM 198 CA LYS A 13 5.910 4.168 2.733 1.00 0.00 C ATOM 199 C LYS A 13 4.866 5.032 2.022 1.00 0.00 C ATOM 200 O LYS A 13 3.679 4.726 2.073 1.00 0.00 O ATOM 201 CB LYS A 13 6.223 4.694 4.143 1.00 0.00 C ATOM 202 CG LYS A 13 4.993 4.852 5.054 1.00 0.00 C ATOM 203 CD LYS A 13 4.283 3.518 5.336 1.00 0.00 C ATOM 204 CE LYS A 13 3.016 3.712 6.180 1.00 0.00 C ATOM 205 NZ LYS A 13 3.309 4.321 7.490 1.00 0.00 N ATOM 0 H LYS A 13 7.964 4.385 2.470 1.00 0.00 H new ATOM 0 HA LYS A 13 5.486 3.169 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.929 4.015 4.622 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.720 5.660 4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.302 5.300 5.998 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.289 5.542 4.589 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.021 3.039 4.392 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.966 2.846 5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.312 4.343 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.530 2.748 6.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.456 4.294 8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.072 3.791 7.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.606 5.309 7.355 1.00 0.00 H new ATOM 219 N SER A 14 5.285 6.110 1.361 1.00 0.00 N ATOM 220 CA SER A 14 4.412 7.008 0.623 1.00 0.00 C ATOM 221 C SER A 14 3.561 6.217 -0.378 1.00 0.00 C ATOM 222 O SER A 14 2.336 6.340 -0.421 1.00 0.00 O ATOM 223 CB SER A 14 5.296 8.047 -0.090 1.00 0.00 C ATOM 224 OG SER A 14 6.603 8.044 0.469 1.00 0.00 O ATOM 0 H SER A 14 6.266 6.386 1.326 1.00 0.00 H new ATOM 0 HA SER A 14 3.724 7.517 1.298 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.347 7.822 -1.155 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.854 9.039 0.005 1.00 0.00 H new ATOM 0 HG SER A 14 7.266 7.970 -0.249 1.00 0.00 H new ATOM 230 N ALA A 15 4.236 5.386 -1.178 1.00 0.00 N ATOM 231 CA ALA A 15 3.623 4.561 -2.203 1.00 0.00 C ATOM 232 C ALA A 15 2.681 3.545 -1.564 1.00 0.00 C ATOM 233 O ALA A 15 1.610 3.273 -2.103 1.00 0.00 O ATOM 234 CB ALA A 15 4.717 3.876 -3.026 1.00 0.00 C ATOM 0 H ALA A 15 5.248 5.271 -1.123 1.00 0.00 H new ATOM 0 HA ALA A 15 3.030 5.183 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.258 3.256 -3.796 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.346 4.632 -3.496 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.326 3.252 -2.373 1.00 0.00 H new ATOM 240 N LEU A 16 3.072 2.991 -0.414 1.00 0.00 N ATOM 241 CA LEU A 16 2.297 2.028 0.329 1.00 0.00 C ATOM 242 C LEU A 16 0.997 2.672 0.829 1.00 0.00 C ATOM 243 O LEU A 16 -0.092 2.107 0.702 1.00 0.00 O ATOM 244 CB LEU A 16 3.209 1.564 1.472 1.00 0.00 C ATOM 245 CG LEU A 16 2.835 0.247 2.134 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.451 0.285 2.748 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.865 -0.887 1.123 1.00 0.00 C ATOM 0 H LEU A 16 3.964 3.215 0.028 1.00 0.00 H new ATOM 0 HA LEU A 16 1.988 1.175 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.225 1.478 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.223 2.341 2.237 1.00 0.00 H new ATOM 0 HG LEU A 16 3.570 0.083 2.922 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.230 -0.678 3.208 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.411 1.067 3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.714 0.494 1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.595 -1.821 1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.154 -0.680 0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.868 -0.975 0.704 1.00 0.00 H new ATOM 259 N SER A 17 1.124 3.873 1.395 1.00 0.00 N ATOM 260 CA SER A 17 0.012 4.651 1.911 1.00 0.00 C ATOM 261 C SER A 17 -0.954 4.919 0.761 1.00 0.00 C ATOM 262 O SER A 17 -2.135 4.592 0.851 1.00 0.00 O ATOM 263 CB SER A 17 0.522 5.950 2.546 1.00 0.00 C ATOM 264 OG SER A 17 1.506 5.659 3.520 1.00 0.00 O ATOM 0 H SER A 17 2.026 4.337 1.507 1.00 0.00 H new ATOM 0 HA SER A 17 -0.512 4.102 2.694 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.940 6.600 1.778 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.306 6.490 3.004 1.00 0.00 H new ATOM 0 HG SER A 17 2.343 5.410 3.075 1.00 0.00 H new ATOM 270 N ARG A 18 -0.434 5.491 -0.330 1.00 0.00 N ATOM 271 CA ARG A 18 -1.213 5.770 -1.529 1.00 0.00 C ATOM 272 C ARG A 18 -1.907 4.483 -1.984 1.00 0.00 C ATOM 273 O ARG A 18 -3.105 4.492 -2.272 1.00 0.00 O ATOM 274 CB ARG A 18 -0.276 6.377 -2.586 1.00 0.00 C ATOM 275 CG ARG A 18 -0.921 6.747 -3.936 1.00 0.00 C ATOM 276 CD ARG A 18 -1.287 5.561 -4.844 1.00 0.00 C ATOM 277 NE ARG A 18 -0.288 4.483 -4.771 1.00 0.00 N ATOM 278 CZ ARG A 18 0.922 4.482 -5.341 1.00 0.00 C ATOM 279 NH1 ARG A 18 1.255 5.404 -6.246 1.00 0.00 N ATOM 280 NH2 ARG A 18 1.808 3.556 -4.979 1.00 0.00 N ATOM 0 H ARG A 18 0.544 5.773 -0.401 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.003 6.498 -1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.178 7.274 -2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.531 5.669 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.825 7.324 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.237 7.399 -4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.263 5.171 -4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.374 5.906 -5.874 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.543 3.655 -4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.583 6.123 -6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.182 5.390 -6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.560 2.860 -4.276 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.735 3.543 -5.405 1.00 0.00 H new ATOM 294 N HIS A 19 -1.171 3.366 -2.030 1.00 0.00 N ATOM 295 CA HIS A 19 -1.701 2.080 -2.440 1.00 0.00 C ATOM 296 C HIS A 19 -2.912 1.689 -1.590 1.00 0.00 C ATOM 297 O HIS A 19 -3.783 1.002 -2.109 1.00 0.00 O ATOM 298 CB HIS A 19 -0.550 1.065 -2.467 1.00 0.00 C ATOM 299 CG HIS A 19 -1.023 -0.349 -2.556 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.561 -0.966 -3.662 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.263 -1.141 -1.473 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.131 -2.107 -3.241 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.007 -2.223 -1.913 1.00 0.00 N ATOM 0 H HIS A 19 -0.183 3.340 -1.779 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.101 2.117 -3.453 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.097 1.280 -3.317 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.054 1.185 -1.568 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.532 -0.621 -4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.934 -0.959 -0.461 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.619 -2.827 -3.881 1.00 0.00 H new ATOM 311 N GLN A 20 -3.048 2.114 -0.326 1.00 0.00 N ATOM 312 CA GLN A 20 -4.255 1.744 0.399 1.00 0.00 C ATOM 313 C GLN A 20 -5.517 2.245 -0.286 1.00 0.00 C ATOM 314 O GLN A 20 -6.556 1.629 -0.085 1.00 0.00 O ATOM 315 CB GLN A 20 -4.244 2.240 1.842 1.00 0.00 C ATOM 316 CG GLN A 20 -3.004 1.765 2.580 1.00 0.00 C ATOM 317 CD GLN A 20 -2.777 0.270 2.466 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.523 -0.535 3.014 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.736 -0.100 1.738 1.00 0.00 N ATOM 0 H GLN A 20 -2.374 2.683 0.187 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.263 0.654 0.402 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.282 3.329 1.855 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.136 1.884 2.358 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.133 2.289 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.090 2.034 3.633 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.143 0.605 1.301 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.527 -1.091 1.614 1.00 0.00 H new ATOM 328 N ARG A 21 -5.466 3.314 -1.092 1.00 0.00 N ATOM 329 CA ARG A 21 -6.654 3.823 -1.778 1.00 0.00 C ATOM 330 C ARG A 21 -7.395 2.701 -2.527 1.00 0.00 C ATOM 331 O ARG A 21 -8.605 2.771 -2.720 1.00 0.00 O ATOM 332 CB ARG A 21 -6.277 4.994 -2.696 1.00 0.00 C ATOM 333 CG ARG A 21 -7.514 5.831 -3.051 1.00 0.00 C ATOM 334 CD ARG A 21 -7.137 7.068 -3.873 1.00 0.00 C ATOM 335 NE ARG A 21 -6.663 6.700 -5.213 1.00 0.00 N ATOM 336 CZ ARG A 21 -6.267 7.577 -6.145 1.00 0.00 C ATOM 337 NH1 ARG A 21 -6.229 8.882 -5.872 1.00 0.00 N ATOM 338 NH2 ARG A 21 -5.910 7.144 -7.354 1.00 0.00 N ATOM 0 H ARG A 21 -4.614 3.841 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.352 4.203 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.536 5.624 -2.204 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.817 4.613 -3.608 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.219 5.220 -3.614 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.020 6.141 -2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.002 7.726 -3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.361 7.629 -3.353 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.633 5.709 -5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.503 9.218 -4.949 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.926 9.544 -6.587 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.939 6.147 -7.568 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.608 7.810 -8.065 1.00 0.00 H new ATOM 352 N VAL A 22 -6.666 1.654 -2.918 1.00 0.00 N ATOM 353 CA VAL A 22 -7.141 0.466 -3.584 1.00 0.00 C ATOM 354 C VAL A 22 -8.201 -0.263 -2.742 1.00 0.00 C ATOM 355 O VAL A 22 -9.145 -0.822 -3.296 1.00 0.00 O ATOM 356 CB VAL A 22 -5.877 -0.391 -3.736 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.096 -1.789 -4.256 1.00 0.00 C ATOM 358 CG2 VAL A 22 -4.851 0.249 -4.678 1.00 0.00 C ATOM 0 H VAL A 22 -5.659 1.624 -2.761 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.626 0.684 -4.536 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.519 -0.449 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.139 -2.306 -4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.753 -2.331 -3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.554 -1.742 -5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.975 -0.395 -4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.294 0.376 -5.666 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.554 1.222 -4.286 1.00 0.00 H new ATOM 368 N HIS A 23 -8.032 -0.279 -1.415 1.00 0.00 N ATOM 369 CA HIS A 23 -8.899 -0.983 -0.470 1.00 0.00 C ATOM 370 C HIS A 23 -9.482 -0.097 0.625 1.00 0.00 C ATOM 371 O HIS A 23 -10.295 -0.583 1.414 1.00 0.00 O ATOM 372 CB HIS A 23 -8.079 -2.033 0.293 1.00 0.00 C ATOM 373 CG HIS A 23 -6.859 -2.562 -0.400 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.848 -3.623 -1.272 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.564 -2.220 -0.099 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.566 -3.941 -1.487 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.751 -3.161 -0.764 1.00 0.00 N ATOM 0 H HIS A 23 -7.264 0.213 -0.958 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.702 -1.391 -1.084 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.770 -1.599 1.244 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.732 -2.875 0.524 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.663 -4.082 -1.679 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.235 -1.399 0.520 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.233 -4.722 -2.154 1.00 0.00 H new ATOM 385 N LYS A 24 -9.041 1.157 0.727 1.00 0.00 N ATOM 386 CA LYS A 24 -9.389 2.068 1.793 1.00 0.00 C ATOM 387 C LYS A 24 -10.868 2.475 1.728 1.00 0.00 C ATOM 388 O LYS A 24 -11.207 3.609 1.388 1.00 0.00 O ATOM 389 CB LYS A 24 -8.451 3.288 1.796 1.00 0.00 C ATOM 390 CG LYS A 24 -8.639 4.170 3.040 1.00 0.00 C ATOM 391 CD LYS A 24 -7.573 5.273 3.139 1.00 0.00 C ATOM 392 CE LYS A 24 -7.552 6.222 1.934 1.00 0.00 C ATOM 393 NZ LYS A 24 -8.874 6.819 1.678 1.00 0.00 N ATOM 0 H LYS A 24 -8.410 1.571 0.041 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.251 1.548 2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.417 2.947 1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.632 3.884 0.901 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.629 4.626 3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.599 3.547 3.934 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.748 5.854 4.045 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.592 4.809 3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.824 7.014 2.109 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.223 5.677 1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.794 7.529 0.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.540 6.076 1.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.223 7.275 2.545 1.00 0.00 H new ATOM 407 N ASN A 25 -11.749 1.538 2.062 1.00 0.00 N ATOM 408 CA ASN A 25 -13.198 1.708 2.102 1.00 0.00 C ATOM 409 C ASN A 25 -13.584 2.639 3.257 1.00 0.00 C ATOM 410 O ASN A 25 -14.159 2.210 4.253 1.00 0.00 O ATOM 411 CB ASN A 25 -13.894 0.341 2.230 1.00 0.00 C ATOM 412 CG ASN A 25 -13.971 -0.415 0.906 1.00 0.00 C ATOM 413 OD1 ASN A 25 -15.017 -0.442 0.267 1.00 0.00 O ATOM 414 ND2 ASN A 25 -12.881 -1.038 0.470 1.00 0.00 N ATOM 0 H ASN A 25 -11.459 0.596 2.324 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.531 2.165 1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -13.358 -0.267 2.959 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -14.902 0.488 2.618 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.905 -1.551 -0.411 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.021 -1.003 1.017 1.00 0.00 H new HETATM 421 N NH2 A 26 -13.259 3.923 3.138 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.795 -3.593 -0.768 1.00 0.00 ZN