USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= -0.0301 (180deg=-0.249) USER MOD Single : A 14 SER OG : rot 180:sc= 0.106 USER MOD Single : A 17 SER OG : rot 76:sc= 0.941 USER MOD Single : A 20 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.17) USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0473) USER MOD Single : A 25 ASN : amide:sc= -0.094 X(o=-0.094,f=-0.084) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.912 -2.905 2.619 1.00 0.00 C HETATM 2 O ACE A 0 8.710 -3.894 3.321 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.245 -2.717 1.903 1.00 0.00 C HETATM 0 H1 ACE A 0 10.076 -2.666 0.827 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.712 -1.792 2.241 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.901 -3.558 2.128 1.00 0.00 H new ATOM 7 N TYR A 1 7.993 -1.960 2.430 1.00 0.00 N ATOM 8 CA TYR A 1 6.673 -2.017 3.037 1.00 0.00 C ATOM 9 C TYR A 1 5.840 -3.024 2.247 1.00 0.00 C ATOM 10 O TYR A 1 6.065 -3.205 1.052 1.00 0.00 O ATOM 11 CB TYR A 1 6.025 -0.628 3.023 1.00 0.00 C ATOM 12 CG TYR A 1 6.777 0.413 3.827 1.00 0.00 C ATOM 13 CD1 TYR A 1 6.581 0.501 5.217 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.705 1.262 3.196 1.00 0.00 C ATOM 15 CE1 TYR A 1 7.308 1.436 5.974 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.424 2.203 3.953 1.00 0.00 C ATOM 17 CZ TYR A 1 8.239 2.277 5.343 1.00 0.00 C ATOM 18 OH TYR A 1 8.930 3.201 6.067 1.00 0.00 O ATOM 0 H TYR A 1 8.147 -1.135 1.851 1.00 0.00 H new ATOM 0 HA TYR A 1 6.740 -2.332 4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.945 -0.286 1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.010 -0.708 3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.871 -0.151 5.704 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.865 1.191 2.130 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.151 1.508 7.040 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.119 2.870 3.465 1.00 0.00 H new ATOM 0 HH TYR A 1 9.532 3.697 5.474 1.00 0.00 H new ATOM 28 N LYS A 2 4.881 -3.683 2.898 1.00 0.00 N ATOM 29 CA LYS A 2 4.019 -4.665 2.261 1.00 0.00 C ATOM 30 C LYS A 2 2.582 -4.356 2.653 1.00 0.00 C ATOM 31 O LYS A 2 2.313 -4.028 3.808 1.00 0.00 O ATOM 32 CB LYS A 2 4.428 -6.085 2.665 1.00 0.00 C ATOM 33 CG LYS A 2 5.855 -6.393 2.193 1.00 0.00 C ATOM 34 CD LYS A 2 6.200 -7.865 2.445 1.00 0.00 C ATOM 35 CE LYS A 2 7.634 -8.156 1.991 1.00 0.00 C ATOM 36 NZ LYS A 2 7.993 -9.563 2.237 1.00 0.00 N ATOM 0 H LYS A 2 4.683 -3.546 3.889 1.00 0.00 H new ATOM 0 HA LYS A 2 4.115 -4.610 1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.367 -6.192 3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.733 -6.806 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.949 -6.169 1.131 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.564 -5.753 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.092 -8.095 3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.503 -8.507 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.735 -7.932 0.929 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.326 -7.503 2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.969 -9.733 1.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.918 -9.768 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.345 -10.184 1.711 1.00 0.00 H new ATOM 50 N CYS A 3 1.658 -4.448 1.696 1.00 0.00 N ATOM 51 CA CYS A 3 0.255 -4.168 1.948 1.00 0.00 C ATOM 52 C CYS A 3 -0.407 -5.438 2.468 1.00 0.00 C ATOM 53 O CYS A 3 -0.519 -6.405 1.724 1.00 0.00 O ATOM 54 CB CYS A 3 -0.418 -3.717 0.655 1.00 0.00 C ATOM 55 SG CYS A 3 -2.207 -3.655 0.819 1.00 0.00 S ATOM 0 H CYS A 3 1.864 -4.717 0.734 1.00 0.00 H new ATOM 0 HA CYS A 3 0.157 -3.373 2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.044 -2.732 0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.150 -4.400 -0.151 1.00 0.00 H new ATOM 60 N GLY A 4 -0.856 -5.453 3.725 1.00 0.00 N ATOM 61 CA GLY A 4 -1.495 -6.615 4.345 1.00 0.00 C ATOM 62 C GLY A 4 -2.711 -7.182 3.596 1.00 0.00 C ATOM 63 O GLY A 4 -3.186 -8.258 3.947 1.00 0.00 O ATOM 0 H GLY A 4 -0.785 -4.649 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.751 -7.406 4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.807 -6.341 5.353 1.00 0.00 H new ATOM 67 N LEU A 5 -3.220 -6.472 2.583 1.00 0.00 N ATOM 68 CA LEU A 5 -4.365 -6.864 1.772 1.00 0.00 C ATOM 69 C LEU A 5 -3.970 -7.168 0.317 1.00 0.00 C ATOM 70 O LEU A 5 -4.859 -7.346 -0.514 1.00 0.00 O ATOM 71 CB LEU A 5 -5.418 -5.747 1.827 1.00 0.00 C ATOM 72 CG LEU A 5 -5.889 -5.383 3.246 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.835 -4.180 3.166 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.612 -6.553 3.925 1.00 0.00 C ATOM 0 H LEU A 5 -2.826 -5.575 2.299 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.778 -7.786 2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.008 -4.855 1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.283 -6.051 1.238 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.010 -5.142 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.173 -3.916 4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.310 -3.333 2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.696 -4.435 2.548 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.928 -6.255 4.925 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.486 -6.832 3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.936 -7.405 3.998 1.00 0.00 H new ATOM 86 N CYS A 6 -2.672 -7.234 -0.015 1.00 0.00 N ATOM 87 CA CYS A 6 -2.228 -7.543 -1.382 1.00 0.00 C ATOM 88 C CYS A 6 -0.890 -8.287 -1.410 1.00 0.00 C ATOM 89 O CYS A 6 -0.663 -9.132 -2.268 1.00 0.00 O ATOM 90 CB CYS A 6 -2.013 -6.279 -2.217 1.00 0.00 C ATOM 91 SG CYS A 6 -3.330 -5.216 -2.703 1.00 0.00 S ATOM 0 H CYS A 6 -1.911 -7.077 0.646 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.027 -8.160 -1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.304 -5.661 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.516 -6.595 -3.134 1.00 0.00 H new ATOM 96 N GLU A 7 0.005 -7.935 -0.484 1.00 0.00 N ATOM 97 CA GLU A 7 1.359 -8.437 -0.312 1.00 0.00 C ATOM 98 C GLU A 7 2.313 -7.927 -1.395 1.00 0.00 C ATOM 99 O GLU A 7 3.420 -8.437 -1.554 1.00 0.00 O ATOM 100 CB GLU A 7 1.414 -9.957 -0.083 1.00 0.00 C ATOM 101 CG GLU A 7 0.702 -10.394 1.209 1.00 0.00 C ATOM 102 CD GLU A 7 -0.819 -10.295 1.127 1.00 0.00 C ATOM 103 OE1 GLU A 7 -1.407 -11.143 0.421 1.00 0.00 O ATOM 104 OE2 GLU A 7 -1.365 -9.367 1.762 1.00 0.00 O ATOM 0 H GLU A 7 -0.224 -7.233 0.220 1.00 0.00 H new ATOM 0 HA GLU A 7 1.733 -8.011 0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.957 -10.464 -0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.456 -10.276 -0.044 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.980 -11.423 1.438 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.055 -9.777 2.036 1.00 0.00 H new ATOM 111 N ARG A 8 1.902 -6.880 -2.114 1.00 0.00 N ATOM 112 CA ARG A 8 2.745 -6.216 -3.083 1.00 0.00 C ATOM 113 C ARG A 8 3.811 -5.493 -2.256 1.00 0.00 C ATOM 114 O ARG A 8 3.513 -4.985 -1.174 1.00 0.00 O ATOM 115 CB ARG A 8 1.910 -5.214 -3.887 1.00 0.00 C ATOM 116 CG ARG A 8 0.983 -5.883 -4.907 1.00 0.00 C ATOM 117 CD ARG A 8 -0.079 -4.890 -5.405 1.00 0.00 C ATOM 118 NE ARG A 8 0.526 -3.673 -5.968 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.157 -2.668 -6.529 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.484 -2.733 -6.650 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.492 -1.590 -6.968 1.00 0.00 N ATOM 0 H ARG A 8 0.969 -6.475 -2.032 1.00 0.00 H new ATOM 0 HA ARG A 8 3.193 -6.909 -3.795 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.312 -4.615 -3.200 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.579 -4.529 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.567 -6.252 -5.750 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.497 -6.747 -4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.698 -5.371 -6.162 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.738 -4.619 -4.580 1.00 0.00 H new ATOM 0 HE ARG A 8 1.542 -3.589 -5.928 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.987 -3.554 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.995 -1.962 -7.079 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.506 -1.533 -6.876 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.025 -0.822 -7.396 1.00 0.00 H new ATOM 135 N SER A 9 5.041 -5.458 -2.763 1.00 0.00 N ATOM 136 CA SER A 9 6.163 -4.805 -2.101 1.00 0.00 C ATOM 137 C SER A 9 6.232 -3.345 -2.552 1.00 0.00 C ATOM 138 O SER A 9 6.169 -3.072 -3.750 1.00 0.00 O ATOM 139 CB SER A 9 7.458 -5.553 -2.425 1.00 0.00 C ATOM 140 OG SER A 9 7.360 -6.888 -1.964 1.00 0.00 O ATOM 0 H SER A 9 5.287 -5.887 -3.655 1.00 0.00 H new ATOM 0 HA SER A 9 6.026 -4.825 -1.020 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.639 -5.541 -3.500 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.306 -5.055 -1.954 1.00 0.00 H new ATOM 0 HG SER A 9 8.189 -7.368 -2.173 1.00 0.00 H new ATOM 146 N PHE A 10 6.359 -2.421 -1.598 1.00 0.00 N ATOM 147 CA PHE A 10 6.415 -0.985 -1.821 1.00 0.00 C ATOM 148 C PHE A 10 7.663 -0.421 -1.152 1.00 0.00 C ATOM 149 O PHE A 10 7.863 -0.596 0.047 1.00 0.00 O ATOM 150 CB PHE A 10 5.165 -0.342 -1.223 1.00 0.00 C ATOM 151 CG PHE A 10 3.878 -0.844 -1.841 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.425 -0.294 -3.051 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.184 -1.920 -1.260 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.251 -0.784 -3.649 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.017 -2.415 -1.857 1.00 0.00 C ATOM 156 CZ PHE A 10 1.553 -1.852 -3.058 1.00 0.00 C ATOM 0 H PHE A 10 6.428 -2.668 -0.611 1.00 0.00 H new ATOM 0 HA PHE A 10 6.456 -0.772 -2.889 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.144 -0.535 -0.150 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.224 0.739 -1.352 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.978 0.505 -3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.552 -2.367 -0.349 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.885 -0.340 -4.563 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.475 -3.227 -1.395 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.661 -2.239 -3.527 1.00 0.00 H new ATOM 166 N VAL A 11 8.503 0.259 -1.928 1.00 0.00 N ATOM 167 CA VAL A 11 9.740 0.831 -1.413 1.00 0.00 C ATOM 168 C VAL A 11 9.475 1.924 -0.373 1.00 0.00 C ATOM 169 O VAL A 11 10.196 2.013 0.619 1.00 0.00 O ATOM 170 CB VAL A 11 10.640 1.320 -2.565 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.041 0.146 -3.466 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.002 2.425 -3.420 1.00 0.00 C ATOM 0 H VAL A 11 8.346 0.427 -2.922 1.00 0.00 H new ATOM 0 HA VAL A 11 10.282 0.042 -0.891 1.00 0.00 H new ATOM 0 HB VAL A 11 11.521 1.754 -2.091 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.676 0.508 -4.274 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.586 -0.593 -2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.146 -0.313 -3.886 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.693 2.718 -4.210 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.079 2.054 -3.865 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.781 3.288 -2.793 1.00 0.00 H new ATOM 182 N GLU A 12 8.451 2.757 -0.599 1.00 0.00 N ATOM 183 CA GLU A 12 8.103 3.871 0.268 1.00 0.00 C ATOM 184 C GLU A 12 6.738 3.737 0.931 1.00 0.00 C ATOM 185 O GLU A 12 5.788 3.194 0.365 1.00 0.00 O ATOM 186 CB GLU A 12 8.122 5.166 -0.560 1.00 0.00 C ATOM 187 CG GLU A 12 9.534 5.759 -0.602 1.00 0.00 C ATOM 188 CD GLU A 12 9.946 6.445 0.704 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.153 6.377 1.671 1.00 0.00 O ATOM 190 OE2 GLU A 12 11.052 7.024 0.707 1.00 0.00 O ATOM 0 H GLU A 12 7.835 2.667 -1.407 1.00 0.00 H new ATOM 0 HA GLU A 12 8.841 3.884 1.070 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.778 4.961 -1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.430 5.890 -0.129 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.247 4.965 -0.827 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.593 6.481 -1.417 1.00 0.00 H new ATOM 197 N LYS A 13 6.648 4.301 2.137 1.00 0.00 N ATOM 198 CA LYS A 13 5.410 4.375 2.890 1.00 0.00 C ATOM 199 C LYS A 13 4.442 5.250 2.088 1.00 0.00 C ATOM 200 O LYS A 13 3.234 5.018 2.086 1.00 0.00 O ATOM 201 CB LYS A 13 5.702 4.947 4.284 1.00 0.00 C ATOM 202 CG LYS A 13 4.484 4.991 5.217 1.00 0.00 C ATOM 203 CD LYS A 13 3.933 3.588 5.513 1.00 0.00 C ATOM 204 CE LYS A 13 2.862 3.611 6.610 1.00 0.00 C ATOM 205 NZ LYS A 13 3.420 4.005 7.916 1.00 0.00 N ATOM 0 H LYS A 13 7.444 4.721 2.617 1.00 0.00 H new ATOM 0 HA LYS A 13 4.958 3.394 3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.483 4.348 4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.097 5.957 4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.762 5.476 6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.702 5.599 4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.510 3.165 4.602 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.750 2.934 5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.070 4.305 6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.406 2.624 6.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.743 3.768 8.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.312 3.496 8.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.599 5.029 7.922 1.00 0.00 H new ATOM 219 N SER A 14 4.975 6.255 1.385 1.00 0.00 N ATOM 220 CA SER A 14 4.209 7.136 0.523 1.00 0.00 C ATOM 221 C SER A 14 3.509 6.304 -0.555 1.00 0.00 C ATOM 222 O SER A 14 2.318 6.478 -0.812 1.00 0.00 O ATOM 223 CB SER A 14 5.172 8.157 -0.097 1.00 0.00 C ATOM 224 OG SER A 14 6.201 8.455 0.830 1.00 0.00 O ATOM 0 H SER A 14 5.971 6.476 1.406 1.00 0.00 H new ATOM 0 HA SER A 14 3.443 7.668 1.087 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.600 7.758 -1.017 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.633 9.066 -0.364 1.00 0.00 H new ATOM 0 HG SER A 14 6.818 9.106 0.435 1.00 0.00 H new ATOM 230 N ALA A 15 4.257 5.381 -1.172 1.00 0.00 N ATOM 231 CA ALA A 15 3.726 4.502 -2.200 1.00 0.00 C ATOM 232 C ALA A 15 2.609 3.655 -1.597 1.00 0.00 C ATOM 233 O ALA A 15 1.559 3.505 -2.213 1.00 0.00 O ATOM 234 CB ALA A 15 4.834 3.644 -2.817 1.00 0.00 C ATOM 0 H ALA A 15 5.245 5.229 -0.967 1.00 0.00 H new ATOM 0 HA ALA A 15 3.311 5.096 -3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.408 2.996 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.587 4.291 -3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.296 3.034 -2.041 1.00 0.00 H new ATOM 240 N LEU A 16 2.811 3.117 -0.389 1.00 0.00 N ATOM 241 CA LEU A 16 1.807 2.348 0.301 1.00 0.00 C ATOM 242 C LEU A 16 0.542 3.196 0.474 1.00 0.00 C ATOM 243 O LEU A 16 -0.555 2.778 0.113 1.00 0.00 O ATOM 244 CB LEU A 16 2.410 1.936 1.652 1.00 0.00 C ATOM 245 CG LEU A 16 1.881 0.616 2.194 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.362 0.565 2.200 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.359 -0.555 1.351 1.00 0.00 C ATOM 0 H LEU A 16 3.685 3.212 0.128 1.00 0.00 H new ATOM 0 HA LEU A 16 1.520 1.457 -0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.493 1.865 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.211 2.721 2.381 1.00 0.00 H new ATOM 0 HG LEU A 16 2.260 0.545 3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.032 -0.396 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.027 1.368 2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.010 0.686 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.965 -1.484 1.763 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.007 -0.434 0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.448 -0.588 1.358 1.00 0.00 H new ATOM 259 N SER A 17 0.704 4.403 1.018 1.00 0.00 N ATOM 260 CA SER A 17 -0.390 5.336 1.238 1.00 0.00 C ATOM 261 C SER A 17 -1.161 5.537 -0.068 1.00 0.00 C ATOM 262 O SER A 17 -2.386 5.435 -0.092 1.00 0.00 O ATOM 263 CB SER A 17 0.150 6.658 1.799 1.00 0.00 C ATOM 264 OG SER A 17 0.966 6.417 2.932 1.00 0.00 O ATOM 0 H SER A 17 1.611 4.759 1.320 1.00 0.00 H new ATOM 0 HA SER A 17 -1.082 4.930 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.725 7.178 1.033 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.679 7.310 2.072 1.00 0.00 H new ATOM 0 HG SER A 17 1.835 6.070 2.641 1.00 0.00 H new ATOM 270 N ARG A 18 -0.437 5.801 -1.160 1.00 0.00 N ATOM 271 CA ARG A 18 -1.028 5.969 -2.480 1.00 0.00 C ATOM 272 C ARG A 18 -1.733 4.677 -2.916 1.00 0.00 C ATOM 273 O ARG A 18 -2.806 4.732 -3.523 1.00 0.00 O ATOM 274 CB ARG A 18 0.056 6.405 -3.480 1.00 0.00 C ATOM 275 CG ARG A 18 -0.396 6.381 -4.948 1.00 0.00 C ATOM 276 CD ARG A 18 -1.618 7.269 -5.224 1.00 0.00 C ATOM 277 NE ARG A 18 -2.092 7.109 -6.605 1.00 0.00 N ATOM 278 CZ ARG A 18 -2.800 6.068 -7.069 1.00 0.00 C ATOM 279 NH1 ARG A 18 -3.141 5.052 -6.274 1.00 0.00 N ATOM 280 NH2 ARG A 18 -3.168 6.042 -8.351 1.00 0.00 N ATOM 0 H ARG A 18 0.578 5.903 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.785 6.752 -2.448 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.382 7.414 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.922 5.753 -3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.430 6.706 -5.580 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.630 5.355 -5.232 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.419 7.015 -4.530 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.360 8.313 -5.044 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.864 7.851 -7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.863 5.057 -5.293 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.680 4.271 -6.648 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.911 6.810 -8.971 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.706 5.254 -8.711 1.00 0.00 H new ATOM 294 N HIS A 19 -1.152 3.513 -2.619 1.00 0.00 N ATOM 295 CA HIS A 19 -1.724 2.234 -2.984 1.00 0.00 C ATOM 296 C HIS A 19 -3.075 2.006 -2.297 1.00 0.00 C ATOM 297 O HIS A 19 -3.932 1.342 -2.882 1.00 0.00 O ATOM 298 CB HIS A 19 -0.683 1.138 -2.745 1.00 0.00 C ATOM 299 CG HIS A 19 -1.266 -0.230 -2.887 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.851 -0.748 -4.020 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.598 -1.031 -1.834 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.527 -1.847 -3.647 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.411 -2.039 -2.326 1.00 0.00 N ATOM 0 H HIS A 19 -0.268 3.440 -2.116 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.965 2.211 -4.047 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.138 1.257 -3.452 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.262 1.250 -1.746 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.784 -0.369 -4.965 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.285 -0.903 -0.808 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.085 -2.485 -4.316 1.00 0.00 H new ATOM 311 N GLN A 20 -3.319 2.567 -1.102 1.00 0.00 N ATOM 312 CA GLN A 20 -4.611 2.430 -0.433 1.00 0.00 C ATOM 313 C GLN A 20 -5.801 3.022 -1.199 1.00 0.00 C ATOM 314 O GLN A 20 -6.910 3.043 -0.673 1.00 0.00 O ATOM 315 CB GLN A 20 -4.536 2.942 1.008 1.00 0.00 C ATOM 316 CG GLN A 20 -3.511 2.151 1.824 1.00 0.00 C ATOM 317 CD GLN A 20 -3.831 0.661 1.872 1.00 0.00 C ATOM 318 OE1 GLN A 20 -4.688 0.219 2.631 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.142 -0.121 1.050 1.00 0.00 N ATOM 0 H GLN A 20 -2.635 3.119 -0.584 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.818 1.360 -0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.267 3.998 1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.517 2.863 1.476 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.520 2.293 1.393 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.477 2.545 2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.437 0.283 0.433 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.317 -1.126 1.035 1.00 0.00 H new ATOM 328 N ARG A 21 -5.609 3.470 -2.445 1.00 0.00 N ATOM 329 CA ARG A 21 -6.723 3.847 -3.301 1.00 0.00 C ATOM 330 C ARG A 21 -7.573 2.577 -3.449 1.00 0.00 C ATOM 331 O ARG A 21 -8.800 2.650 -3.446 1.00 0.00 O ATOM 332 CB ARG A 21 -6.216 4.344 -4.666 1.00 0.00 C ATOM 333 CG ARG A 21 -6.645 5.780 -4.999 1.00 0.00 C ATOM 334 CD ARG A 21 -5.873 6.858 -4.226 1.00 0.00 C ATOM 335 NE ARG A 21 -6.311 6.984 -2.827 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.583 6.725 -1.730 1.00 0.00 C ATOM 337 NH1 ARG A 21 -4.381 6.157 -1.812 1.00 0.00 N ATOM 338 NH2 ARG A 21 -6.069 7.039 -0.529 1.00 0.00 N ATOM 0 H ARG A 21 -4.691 3.578 -2.876 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.304 4.666 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.128 4.287 -4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.582 3.675 -5.445 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.513 5.949 -6.068 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.709 5.888 -4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.809 6.622 -4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.998 7.817 -4.728 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.268 7.302 -2.675 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.995 5.909 -2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.846 5.970 -0.964 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.988 7.473 -0.448 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.521 6.845 0.309 1.00 0.00 H new ATOM 352 N VAL A 22 -6.916 1.409 -3.545 1.00 0.00 N ATOM 353 CA VAL A 22 -7.608 0.128 -3.577 1.00 0.00 C ATOM 354 C VAL A 22 -7.885 -0.219 -2.103 1.00 0.00 C ATOM 355 O VAL A 22 -7.125 0.195 -1.228 1.00 0.00 O ATOM 356 CB VAL A 22 -6.824 -0.963 -4.350 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.744 -0.468 -5.304 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.088 -1.934 -3.442 1.00 0.00 C ATOM 0 H VAL A 22 -5.900 1.335 -3.602 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.541 0.186 -4.137 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.639 -1.425 -4.907 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.266 -1.321 -5.786 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.194 0.172 -6.063 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.998 0.099 -4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.561 -2.671 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.371 -1.387 -2.830 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.804 -2.442 -2.796 1.00 0.00 H new ATOM 368 N HIS A 23 -8.962 -0.955 -1.808 1.00 0.00 N ATOM 369 CA HIS A 23 -9.416 -1.325 -0.460 1.00 0.00 C ATOM 370 C HIS A 23 -10.003 -0.104 0.256 1.00 0.00 C ATOM 371 O HIS A 23 -11.163 -0.109 0.656 1.00 0.00 O ATOM 372 CB HIS A 23 -8.356 -1.979 0.457 1.00 0.00 C ATOM 373 CG HIS A 23 -7.196 -2.694 -0.182 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.220 -3.918 -0.820 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.899 -2.248 -0.158 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.960 -4.185 -1.208 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.134 -3.212 -0.815 1.00 0.00 N ATOM 0 H HIS A 23 -9.571 -1.327 -2.537 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.168 -2.095 -0.636 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.950 -1.200 1.103 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.870 -2.692 1.102 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.038 -4.508 -0.969 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.540 -1.330 0.283 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.659 -5.063 -1.760 1.00 0.00 H new ATOM 385 N LYS A 24 -9.178 0.934 0.415 1.00 0.00 N ATOM 386 CA LYS A 24 -9.483 2.188 1.070 1.00 0.00 C ATOM 387 C LYS A 24 -9.915 1.950 2.517 1.00 0.00 C ATOM 388 O LYS A 24 -11.007 2.328 2.940 1.00 0.00 O ATOM 389 CB LYS A 24 -10.470 3.001 0.217 1.00 0.00 C ATOM 390 CG LYS A 24 -10.440 4.489 0.581 1.00 0.00 C ATOM 391 CD LYS A 24 -11.366 5.272 -0.359 1.00 0.00 C ATOM 392 CE LYS A 24 -11.258 6.785 -0.136 1.00 0.00 C ATOM 393 NZ LYS A 24 -11.651 7.170 1.231 1.00 0.00 N ATOM 0 H LYS A 24 -8.221 0.909 0.064 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.588 2.806 1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.225 2.879 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.479 2.612 0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.756 4.626 1.615 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.422 4.871 0.505 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.115 5.038 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.397 4.954 -0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.234 7.107 -0.323 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.892 7.304 -0.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.645 8.207 1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.607 6.812 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.979 6.764 1.913 1.00 0.00 H new ATOM 407 N ASN A 25 -9.020 1.322 3.288 1.00 0.00 N ATOM 408 CA ASN A 25 -9.228 1.009 4.696 1.00 0.00 C ATOM 409 C ASN A 25 -9.161 2.287 5.543 1.00 0.00 C ATOM 410 O ASN A 25 -8.226 2.493 6.309 1.00 0.00 O ATOM 411 CB ASN A 25 -8.194 -0.036 5.142 1.00 0.00 C ATOM 412 CG ASN A 25 -8.344 -0.421 6.613 1.00 0.00 C ATOM 413 OD1 ASN A 25 -7.394 -0.347 7.385 1.00 0.00 O ATOM 414 ND2 ASN A 25 -9.535 -0.853 7.022 1.00 0.00 N ATOM 0 H ASN A 25 -8.113 1.013 2.938 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.222 0.584 4.839 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.296 -0.929 4.525 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.191 0.356 4.973 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.671 -1.130 7.994 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.312 -0.907 6.363 1.00 0.00 H new HETATM 421 N NH2 A 26 -10.150 3.163 5.399 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.235 -3.445 -1.235 1.00 0.00 ZN