USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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+ -147:sc= 0.329 (180deg=-0.354) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0741) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0309 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.602 F(o=-2.3,f=-0.6) USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -0.293 (180deg=-1.22) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.661 -2.033 3.650 1.00 0.00 C HETATM 2 O ACE A 0 8.523 -2.339 4.832 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.042 -2.028 3.006 1.00 0.00 C HETATM 0 H1 ACE A 0 10.058 -2.731 2.174 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.269 -1.027 2.639 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.789 -2.322 3.744 1.00 0.00 H new ATOM 7 N TYR A 1 7.639 -1.696 2.862 1.00 0.00 N ATOM 8 CA TYR A 1 6.246 -1.637 3.276 1.00 0.00 C ATOM 9 C TYR A 1 5.447 -2.630 2.437 1.00 0.00 C ATOM 10 O TYR A 1 5.775 -2.862 1.273 1.00 0.00 O ATOM 11 CB TYR A 1 5.706 -0.217 3.066 1.00 0.00 C ATOM 12 CG TYR A 1 6.403 0.843 3.895 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.584 1.445 3.423 1.00 0.00 C ATOM 14 CD2 TYR A 1 5.893 1.197 5.157 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.248 2.404 4.209 1.00 0.00 C ATOM 16 CE2 TYR A 1 6.556 2.157 5.941 1.00 0.00 C ATOM 17 CZ TYR A 1 7.737 2.754 5.469 1.00 0.00 C ATOM 18 OH TYR A 1 8.351 3.728 6.198 1.00 0.00 O ATOM 0 H TYR A 1 7.769 -1.448 1.881 1.00 0.00 H new ATOM 0 HA TYR A 1 6.157 -1.892 4.332 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.800 0.043 2.012 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.642 -0.206 3.303 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.981 1.171 2.457 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.991 0.731 5.524 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.151 2.871 3.843 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.158 2.435 6.906 1.00 0.00 H new ATOM 0 HH TYR A 1 7.874 3.852 7.045 1.00 0.00 H new ATOM 28 N LYS A 2 4.395 -3.206 3.019 1.00 0.00 N ATOM 29 CA LYS A 2 3.501 -4.145 2.361 1.00 0.00 C ATOM 30 C LYS A 2 2.076 -3.720 2.703 1.00 0.00 C ATOM 31 O LYS A 2 1.837 -3.172 3.776 1.00 0.00 O ATOM 32 CB LYS A 2 3.796 -5.593 2.778 1.00 0.00 C ATOM 33 CG LYS A 2 5.113 -6.085 2.157 1.00 0.00 C ATOM 34 CD LYS A 2 5.592 -7.455 2.661 1.00 0.00 C ATOM 35 CE LYS A 2 4.658 -8.624 2.318 1.00 0.00 C ATOM 36 NZ LYS A 2 3.553 -8.759 3.286 1.00 0.00 N ATOM 0 H LYS A 2 4.138 -3.024 3.989 1.00 0.00 H new ATOM 0 HA LYS A 2 3.646 -4.124 1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.855 -5.658 3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.977 -6.240 2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.992 -6.134 1.075 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.890 -5.348 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.577 -7.658 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.711 -7.408 3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.247 -8.477 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.232 -9.550 2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.305 -9.763 3.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.849 -8.377 4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.725 -8.232 2.943 1.00 0.00 H new ATOM 50 N CYS A 3 1.140 -3.956 1.783 1.00 0.00 N ATOM 51 CA CYS A 3 -0.253 -3.558 1.935 1.00 0.00 C ATOM 52 C CYS A 3 -1.045 -4.506 2.841 1.00 0.00 C ATOM 53 O CYS A 3 -2.022 -4.092 3.462 1.00 0.00 O ATOM 54 CB CYS A 3 -0.871 -3.414 0.542 1.00 0.00 C ATOM 55 SG CYS A 3 -2.593 -3.896 0.424 1.00 0.00 S ATOM 0 H CYS A 3 1.334 -4.434 0.903 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.296 -2.596 2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.778 -2.375 0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.292 -4.015 -0.160 1.00 0.00 H new ATOM 60 N GLY A 4 -0.658 -5.781 2.934 1.00 0.00 N ATOM 61 CA GLY A 4 -1.345 -6.744 3.793 1.00 0.00 C ATOM 62 C GLY A 4 -2.641 -7.258 3.161 1.00 0.00 C ATOM 63 O GLY A 4 -2.844 -8.466 3.073 1.00 0.00 O ATOM 0 H GLY A 4 0.133 -6.170 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.682 -7.586 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.570 -6.277 4.752 1.00 0.00 H new ATOM 67 N LEU A 5 -3.510 -6.352 2.699 1.00 0.00 N ATOM 68 CA LEU A 5 -4.769 -6.716 2.049 1.00 0.00 C ATOM 69 C LEU A 5 -4.470 -7.389 0.704 1.00 0.00 C ATOM 70 O LEU A 5 -5.268 -8.172 0.197 1.00 0.00 O ATOM 71 CB LEU A 5 -5.634 -5.464 1.823 1.00 0.00 C ATOM 72 CG LEU A 5 -5.916 -4.650 3.098 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.437 -3.265 2.707 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.939 -5.356 3.996 1.00 0.00 C ATOM 0 H LEU A 5 -3.358 -5.346 2.766 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.315 -7.407 2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.137 -4.820 1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.584 -5.768 1.382 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.987 -4.555 3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.638 -2.684 3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.688 -2.751 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.356 -3.371 2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.116 -4.755 4.888 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.875 -5.482 3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.554 -6.333 4.287 1.00 0.00 H new ATOM 86 N CYS A 6 -3.297 -7.090 0.142 1.00 0.00 N ATOM 87 CA CYS A 6 -2.744 -7.639 -1.077 1.00 0.00 C ATOM 88 C CYS A 6 -1.251 -7.440 -0.836 1.00 0.00 C ATOM 89 O CYS A 6 -0.780 -6.310 -0.746 1.00 0.00 O ATOM 90 CB CYS A 6 -3.326 -6.988 -2.343 1.00 0.00 C ATOM 91 SG CYS A 6 -2.698 -5.385 -2.905 1.00 0.00 S ATOM 0 H CYS A 6 -2.670 -6.406 0.566 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.988 -8.683 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.192 -7.694 -3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.399 -6.880 -2.188 1.00 0.00 H new ATOM 96 N GLU A 7 -0.507 -8.527 -0.637 1.00 0.00 N ATOM 97 CA GLU A 7 0.897 -8.478 -0.246 1.00 0.00 C ATOM 98 C GLU A 7 1.877 -8.040 -1.335 1.00 0.00 C ATOM 99 O GLU A 7 2.860 -8.721 -1.617 1.00 0.00 O ATOM 100 CB GLU A 7 1.286 -9.814 0.400 1.00 0.00 C ATOM 101 CG GLU A 7 0.419 -10.106 1.634 1.00 0.00 C ATOM 102 CD GLU A 7 0.899 -11.355 2.365 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.936 -11.240 3.055 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.234 -12.402 2.206 1.00 0.00 O ATOM 0 H GLU A 7 -0.868 -9.475 -0.744 1.00 0.00 H new ATOM 0 HA GLU A 7 0.986 -7.672 0.483 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.173 -10.619 -0.326 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.337 -9.790 0.688 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.447 -9.252 2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.619 -10.237 1.329 1.00 0.00 H new ATOM 111 N ARG A 8 1.635 -6.865 -1.909 1.00 0.00 N ATOM 112 CA ARG A 8 2.531 -6.237 -2.850 1.00 0.00 C ATOM 113 C ARG A 8 3.571 -5.538 -1.972 1.00 0.00 C ATOM 114 O ARG A 8 3.231 -5.047 -0.895 1.00 0.00 O ATOM 115 CB ARG A 8 1.765 -5.227 -3.706 1.00 0.00 C ATOM 116 CG ARG A 8 0.835 -5.908 -4.716 1.00 0.00 C ATOM 117 CD ARG A 8 0.087 -4.853 -5.539 1.00 0.00 C ATOM 118 NE ARG A 8 1.022 -3.999 -6.284 1.00 0.00 N ATOM 119 CZ ARG A 8 0.692 -2.890 -6.957 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.584 -2.510 -7.053 1.00 0.00 N ATOM 121 NH2 ARG A 8 1.644 -2.165 -7.542 1.00 0.00 N ATOM 0 H ARG A 8 0.793 -6.320 -1.724 1.00 0.00 H new ATOM 0 HA ARG A 8 2.989 -6.944 -3.541 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.179 -4.575 -3.058 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.474 -4.593 -4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.414 -6.553 -5.377 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.122 -6.545 -4.193 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.593 -5.345 -6.234 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.524 -4.238 -4.878 1.00 0.00 H new ATOM 0 HE ARG A 8 2.004 -4.274 -6.289 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.316 -3.066 -6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.827 -1.664 -7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.619 -2.456 -7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.398 -1.319 -8.056 1.00 0.00 H new ATOM 135 N SER A 9 4.824 -5.506 -2.421 1.00 0.00 N ATOM 136 CA SER A 9 5.924 -4.886 -1.693 1.00 0.00 C ATOM 137 C SER A 9 6.233 -3.516 -2.291 1.00 0.00 C ATOM 138 O SER A 9 6.284 -3.376 -3.511 1.00 0.00 O ATOM 139 CB SER A 9 7.145 -5.806 -1.725 1.00 0.00 C ATOM 140 OG SER A 9 6.808 -7.047 -1.133 1.00 0.00 O ATOM 0 H SER A 9 5.105 -5.916 -3.312 1.00 0.00 H new ATOM 0 HA SER A 9 5.643 -4.738 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.474 -5.957 -2.753 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.975 -5.347 -1.188 1.00 0.00 H new ATOM 0 HG SER A 9 7.587 -7.641 -1.153 1.00 0.00 H new ATOM 146 N PHE A 10 6.432 -2.520 -1.426 1.00 0.00 N ATOM 147 CA PHE A 10 6.704 -1.137 -1.777 1.00 0.00 C ATOM 148 C PHE A 10 7.936 -0.682 -1.005 1.00 0.00 C ATOM 149 O PHE A 10 8.078 -1.016 0.169 1.00 0.00 O ATOM 150 CB PHE A 10 5.489 -0.296 -1.383 1.00 0.00 C ATOM 151 CG PHE A 10 4.190 -0.796 -1.987 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.845 -0.426 -3.298 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.399 -1.729 -1.290 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.668 -0.928 -3.883 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.278 -2.308 -1.914 1.00 0.00 C ATOM 156 CZ PHE A 10 1.878 -1.863 -3.189 1.00 0.00 C ATOM 0 H PHE A 10 6.405 -2.669 -0.417 1.00 0.00 H new ATOM 0 HA PHE A 10 6.888 -1.027 -2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.397 -0.289 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.653 0.735 -1.695 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.483 0.243 -3.856 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.652 -2.001 -0.276 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.370 -0.595 -4.866 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.726 -3.092 -1.416 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.968 -2.238 -3.633 1.00 0.00 H new ATOM 166 N VAL A 11 8.826 0.072 -1.648 1.00 0.00 N ATOM 167 CA VAL A 11 10.055 0.519 -0.998 1.00 0.00 C ATOM 168 C VAL A 11 9.789 1.636 0.020 1.00 0.00 C ATOM 169 O VAL A 11 10.338 1.594 1.119 1.00 0.00 O ATOM 170 CB VAL A 11 11.157 0.832 -2.027 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.467 -0.417 -2.860 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.817 1.985 -2.973 1.00 0.00 C ATOM 0 H VAL A 11 8.720 0.384 -2.613 1.00 0.00 H new ATOM 0 HA VAL A 11 10.450 -0.306 -0.404 1.00 0.00 H new ATOM 0 HB VAL A 11 12.024 1.144 -1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.247 -0.186 -3.585 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.807 -1.217 -2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.567 -0.737 -3.385 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.643 2.142 -3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.914 1.742 -3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.651 2.894 -2.394 1.00 0.00 H new ATOM 182 N GLU A 12 8.949 2.619 -0.325 1.00 0.00 N ATOM 183 CA GLU A 12 8.581 3.724 0.560 1.00 0.00 C ATOM 184 C GLU A 12 7.066 3.788 0.784 1.00 0.00 C ATOM 185 O GLU A 12 6.268 3.339 -0.041 1.00 0.00 O ATOM 186 CB GLU A 12 9.157 5.076 0.095 1.00 0.00 C ATOM 187 CG GLU A 12 9.181 5.340 -1.418 1.00 0.00 C ATOM 188 CD GLU A 12 7.927 4.889 -2.150 1.00 0.00 C ATOM 189 OE1 GLU A 12 6.967 5.685 -2.155 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.943 3.750 -2.670 1.00 0.00 O ATOM 0 H GLU A 12 8.501 2.667 -1.240 1.00 0.00 H new ATOM 0 HA GLU A 12 9.042 3.516 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.581 5.871 0.569 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.178 5.156 0.469 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.322 6.408 -1.587 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.043 4.832 -1.850 1.00 0.00 H new ATOM 197 N LYS A 13 6.690 4.365 1.928 1.00 0.00 N ATOM 198 CA LYS A 13 5.316 4.527 2.370 1.00 0.00 C ATOM 199 C LYS A 13 4.446 5.322 1.394 1.00 0.00 C ATOM 200 O LYS A 13 3.246 5.075 1.320 1.00 0.00 O ATOM 201 CB LYS A 13 5.297 5.175 3.763 1.00 0.00 C ATOM 202 CG LYS A 13 5.841 6.612 3.782 1.00 0.00 C ATOM 203 CD LYS A 13 5.913 7.138 5.222 1.00 0.00 C ATOM 204 CE LYS A 13 6.294 8.624 5.263 1.00 0.00 C ATOM 205 NZ LYS A 13 7.607 8.875 4.646 1.00 0.00 N ATOM 0 H LYS A 13 7.365 4.744 2.592 1.00 0.00 H new ATOM 0 HA LYS A 13 4.877 3.530 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.274 5.178 4.139 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.886 4.564 4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.832 6.639 3.328 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.199 7.259 3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.949 6.995 5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.645 6.559 5.785 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.533 9.208 4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.309 8.966 6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.887 9.863 4.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.315 8.239 5.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.548 8.701 3.622 1.00 0.00 H new ATOM 219 N SER A 14 5.015 6.286 0.662 1.00 0.00 N ATOM 220 CA SER A 14 4.245 7.138 -0.232 1.00 0.00 C ATOM 221 C SER A 14 3.496 6.322 -1.287 1.00 0.00 C ATOM 222 O SER A 14 2.272 6.396 -1.380 1.00 0.00 O ATOM 223 CB SER A 14 5.173 8.197 -0.840 1.00 0.00 C ATOM 224 OG SER A 14 6.085 8.635 0.152 1.00 0.00 O ATOM 0 H SER A 14 6.014 6.491 0.676 1.00 0.00 H new ATOM 0 HA SER A 14 3.470 7.653 0.335 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.713 7.781 -1.690 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.590 9.039 -1.214 1.00 0.00 H new ATOM 0 HG SER A 14 6.683 9.311 -0.229 1.00 0.00 H new ATOM 230 N ALA A 15 4.234 5.535 -2.074 1.00 0.00 N ATOM 231 CA ALA A 15 3.678 4.691 -3.120 1.00 0.00 C ATOM 232 C ALA A 15 2.633 3.754 -2.530 1.00 0.00 C ATOM 233 O ALA A 15 1.550 3.600 -3.086 1.00 0.00 O ATOM 234 CB ALA A 15 4.791 3.889 -3.799 1.00 0.00 C ATOM 0 H ALA A 15 5.249 5.469 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 15 3.200 5.323 -3.869 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.362 3.261 -4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.515 4.574 -4.240 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.289 3.261 -3.061 1.00 0.00 H new ATOM 240 N LEU A 16 2.950 3.120 -1.401 1.00 0.00 N ATOM 241 CA LEU A 16 2.049 2.205 -0.755 1.00 0.00 C ATOM 242 C LEU A 16 0.755 2.894 -0.329 1.00 0.00 C ATOM 243 O LEU A 16 -0.333 2.413 -0.627 1.00 0.00 O ATOM 244 CB LEU A 16 2.819 1.596 0.411 1.00 0.00 C ATOM 245 CG LEU A 16 2.099 0.501 1.192 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.354 1.083 2.382 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.094 -0.343 0.408 1.00 0.00 C ATOM 0 H LEU A 16 3.842 3.236 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 16 1.724 1.418 -1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.754 1.186 0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.081 2.396 1.104 1.00 0.00 H new ATOM 0 HG LEU A 16 2.914 -0.161 1.484 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.849 0.282 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.061 1.579 3.047 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.617 1.805 2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.648 -1.086 1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.312 0.302 0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.604 -0.847 -0.412 1.00 0.00 H new ATOM 259 N SER A 17 0.845 4.027 0.365 1.00 0.00 N ATOM 260 CA SER A 17 -0.335 4.758 0.804 1.00 0.00 C ATOM 261 C SER A 17 -1.148 5.169 -0.425 1.00 0.00 C ATOM 262 O SER A 17 -2.370 5.020 -0.447 1.00 0.00 O ATOM 263 CB SER A 17 0.098 5.960 1.654 1.00 0.00 C ATOM 264 OG SER A 17 -1.020 6.594 2.240 1.00 0.00 O ATOM 0 H SER A 17 1.729 4.458 0.635 1.00 0.00 H new ATOM 0 HA SER A 17 -0.972 4.133 1.430 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.784 5.630 2.434 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.641 6.673 1.033 1.00 0.00 H new ATOM 0 HG SER A 17 -0.719 7.356 2.778 1.00 0.00 H new ATOM 270 N ARG A 18 -0.462 5.657 -1.463 1.00 0.00 N ATOM 271 CA ARG A 18 -1.095 6.013 -2.722 1.00 0.00 C ATOM 272 C ARG A 18 -1.814 4.772 -3.264 1.00 0.00 C ATOM 273 O ARG A 18 -2.939 4.878 -3.748 1.00 0.00 O ATOM 274 CB ARG A 18 -0.038 6.588 -3.677 1.00 0.00 C ATOM 275 CG ARG A 18 -0.592 7.143 -5.002 1.00 0.00 C ATOM 276 CD ARG A 18 -0.777 6.092 -6.106 1.00 0.00 C ATOM 277 NE ARG A 18 0.487 5.410 -6.418 1.00 0.00 N ATOM 278 CZ ARG A 18 0.638 4.466 -7.355 1.00 0.00 C ATOM 279 NH1 ARG A 18 -0.403 4.070 -8.090 1.00 0.00 N ATOM 280 NH2 ARG A 18 1.837 3.922 -7.563 1.00 0.00 N ATOM 0 H ARG A 18 0.546 5.814 -1.447 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.846 6.793 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.499 7.385 -3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.689 5.808 -3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.553 7.620 -4.808 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.082 7.919 -5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.519 5.359 -5.791 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.164 6.571 -7.005 1.00 0.00 H new ATOM 0 HE ARG A 18 1.312 5.676 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.322 4.487 -7.940 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.280 3.350 -8.802 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.638 4.225 -7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.954 3.203 -8.277 1.00 0.00 H new ATOM 294 N HIS A 19 -1.191 3.592 -3.159 1.00 0.00 N ATOM 295 CA HIS A 19 -1.800 2.349 -3.603 1.00 0.00 C ATOM 296 C HIS A 19 -3.060 2.123 -2.766 1.00 0.00 C ATOM 297 O HIS A 19 -4.110 1.872 -3.340 1.00 0.00 O ATOM 298 CB HIS A 19 -0.777 1.196 -3.573 1.00 0.00 C ATOM 299 CG HIS A 19 -1.389 -0.180 -3.550 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.959 -0.835 -4.614 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.620 -0.933 -2.429 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.545 -1.944 -4.132 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.410 -2.024 -2.800 1.00 0.00 N ATOM 0 H HIS A 19 -0.257 3.480 -2.765 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.110 2.398 -4.647 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.130 1.278 -4.447 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.142 1.313 -2.694 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.941 -0.535 -5.589 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.256 -0.721 -1.435 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.058 -2.676 -4.738 1.00 0.00 H new ATOM 311 N GLN A 20 -3.006 2.235 -1.433 1.00 0.00 N ATOM 312 CA GLN A 20 -4.175 2.035 -0.585 1.00 0.00 C ATOM 313 C GLN A 20 -5.373 2.907 -0.907 1.00 0.00 C ATOM 314 O GLN A 20 -6.452 2.593 -0.413 1.00 0.00 O ATOM 315 CB GLN A 20 -3.821 2.196 0.901 1.00 0.00 C ATOM 316 CG GLN A 20 -2.768 1.227 1.431 1.00 0.00 C ATOM 317 CD GLN A 20 -3.248 -0.209 1.391 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.290 -0.740 0.185 1.00 0.00 O flip ATOM 319 NE2 GLN A 20 -3.568 -0.813 2.408 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.155 2.465 -0.920 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.479 1.011 -0.802 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.469 3.214 1.065 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.731 2.075 1.489 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.858 1.322 0.839 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.511 1.495 2.456 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.515 -0.349 3.315 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.888 -1.780 2.348 1.00 0.00 H new ATOM 328 N ARG A 21 -5.254 3.948 -1.737 1.00 0.00 N ATOM 329 CA ARG A 21 -6.448 4.678 -2.161 1.00 0.00 C ATOM 330 C ARG A 21 -7.444 3.662 -2.763 1.00 0.00 C ATOM 331 O ARG A 21 -8.655 3.851 -2.704 1.00 0.00 O ATOM 332 CB ARG A 21 -6.067 5.767 -3.168 1.00 0.00 C ATOM 333 CG ARG A 21 -5.294 6.895 -2.467 1.00 0.00 C ATOM 334 CD ARG A 21 -4.614 7.825 -3.475 1.00 0.00 C ATOM 335 NE ARG A 21 -5.562 8.350 -4.471 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.478 8.221 -5.806 1.00 0.00 C ATOM 337 NH1 ARG A 21 -4.526 7.483 -6.383 1.00 0.00 N ATOM 338 NH2 ARG A 21 -6.368 8.846 -6.577 1.00 0.00 N ATOM 0 H ARG A 21 -4.373 4.294 -2.117 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.919 5.177 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.457 5.339 -3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.965 6.169 -3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.977 7.471 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.543 6.465 -1.804 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.149 8.656 -2.945 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.816 7.285 -3.984 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.366 8.865 -4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.837 6.998 -5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.488 7.404 -7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.101 9.414 -6.152 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.316 8.757 -7.592 1.00 0.00 H new ATOM 352 N VAL A 22 -6.906 2.568 -3.317 1.00 0.00 N ATOM 353 CA VAL A 22 -7.595 1.436 -3.892 1.00 0.00 C ATOM 354 C VAL A 22 -8.416 0.636 -2.863 1.00 0.00 C ATOM 355 O VAL A 22 -9.446 0.068 -3.219 1.00 0.00 O ATOM 356 CB VAL A 22 -6.481 0.589 -4.528 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.787 -0.377 -3.564 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.977 -0.259 -5.665 1.00 0.00 C ATOM 0 H VAL A 22 -5.894 2.456 -3.372 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.341 1.756 -4.620 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.774 1.347 -4.865 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.016 -0.933 -4.098 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.330 0.186 -2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.520 -1.073 -3.156 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.149 -0.836 -6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.748 -0.939 -5.302 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.394 0.382 -6.442 1.00 0.00 H new ATOM 368 N HIS A 23 -7.971 0.574 -1.599 1.00 0.00 N ATOM 369 CA HIS A 23 -8.616 -0.166 -0.518 1.00 0.00 C ATOM 370 C HIS A 23 -8.011 0.206 0.838 1.00 0.00 C ATOM 371 O HIS A 23 -7.249 -0.561 1.423 1.00 0.00 O ATOM 372 CB HIS A 23 -8.639 -1.693 -0.754 1.00 0.00 C ATOM 373 CG HIS A 23 -7.393 -2.417 -1.234 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.431 -3.544 -2.027 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.067 -2.167 -0.956 1.00 0.00 C ATOM 376 CE1 HIS A 23 -6.170 -3.951 -2.235 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.298 -3.146 -1.614 1.00 0.00 N ATOM 0 H HIS A 23 -7.124 1.055 -1.297 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.663 0.138 -0.509 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.941 -2.159 0.184 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.428 -1.895 -1.479 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.272 -3.991 -2.392 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.686 -1.364 -0.343 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.894 -4.813 -2.825 1.00 0.00 H new ATOM 385 N LYS A 24 -8.354 1.386 1.362 1.00 0.00 N ATOM 386 CA LYS A 24 -7.856 1.870 2.645 1.00 0.00 C ATOM 387 C LYS A 24 -8.576 1.156 3.799 1.00 0.00 C ATOM 388 O LYS A 24 -9.295 1.784 4.574 1.00 0.00 O ATOM 389 CB LYS A 24 -7.993 3.405 2.685 1.00 0.00 C ATOM 390 CG LYS A 24 -7.320 4.103 3.885 1.00 0.00 C ATOM 391 CD LYS A 24 -5.784 4.008 3.946 1.00 0.00 C ATOM 392 CE LYS A 24 -5.050 5.121 3.183 1.00 0.00 C ATOM 393 NZ LYS A 24 -5.410 5.171 1.757 1.00 0.00 N ATOM 0 H LYS A 24 -8.991 2.035 0.901 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.798 1.636 2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.571 3.814 1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.053 3.657 2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.599 5.157 3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.727 3.678 4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.472 4.033 4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.475 3.043 3.543 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.278 6.082 3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.975 4.970 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.649 5.636 1.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.543 4.204 1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.293 5.708 1.640 1.00 0.00 H new ATOM 407 N ASN A 25 -8.377 -0.162 3.906 1.00 0.00 N ATOM 408 CA ASN A 25 -8.941 -1.054 4.918 1.00 0.00 C ATOM 409 C ASN A 25 -10.468 -1.174 4.842 1.00 0.00 C ATOM 410 O ASN A 25 -10.987 -2.256 4.592 1.00 0.00 O ATOM 411 CB ASN A 25 -8.464 -0.682 6.329 1.00 0.00 C ATOM 412 CG ASN A 25 -9.058 -1.628 7.367 1.00 0.00 C ATOM 413 OD1 ASN A 25 -9.962 -1.256 8.106 1.00 0.00 O ATOM 414 ND2 ASN A 25 -8.562 -2.861 7.433 1.00 0.00 N ATOM 0 H ASN A 25 -7.781 -0.663 3.247 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.557 -2.048 4.690 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.376 -0.724 6.373 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.753 0.344 6.557 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.934 -3.525 8.112 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.809 -3.142 6.805 1.00 0.00 H new HETATM 421 N NH2 A 26 -11.197 -0.082 5.051 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.300 -3.486 -1.716 1.00 0.00 ZN