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 Set 1.1: A 1 TYR OH : rot 180:sc= 0.172 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -128:sc= 0.169 (180deg=-0.913) USER MOD Single : A 2 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.131) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 139:sc= 1.36 USER MOD Single : A 17 SER OG : rot 79:sc= 1.12 USER MOD Single : A 20 GLN : amide:sc= 0.752 K(o=0.75,f=-0.37) USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0826) USER MOD Single : A 25 ASN : amide:sc= -0.373! X(o=-0.37!,f=-0.073) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.078 -2.050 2.466 1.00 0.00 C HETATM 2 O ACE A 0 9.376 -2.561 3.544 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.157 -1.728 1.439 1.00 0.00 C HETATM 0 H1 ACE A 0 9.958 -2.277 0.518 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.154 -0.658 1.232 1.00 0.00 H new HETATM 0 H3 ACE A 0 11.131 -2.019 1.832 1.00 0.00 H new ATOM 7 N TYR A 1 7.823 -1.753 2.126 1.00 0.00 N ATOM 8 CA TYR A 1 6.658 -1.983 2.969 1.00 0.00 C ATOM 9 C TYR A 1 5.660 -2.832 2.185 1.00 0.00 C ATOM 10 O TYR A 1 5.470 -2.603 0.994 1.00 0.00 O ATOM 11 CB TYR A 1 6.038 -0.637 3.362 1.00 0.00 C ATOM 12 CG TYR A 1 6.960 0.259 4.164 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.867 1.111 3.506 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.960 0.192 5.571 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.762 1.899 4.250 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.859 0.977 6.314 1.00 0.00 C ATOM 17 CZ TYR A 1 8.766 1.821 5.652 1.00 0.00 C ATOM 18 OH TYR A 1 9.644 2.580 6.367 1.00 0.00 O ATOM 0 H TYR A 1 7.586 -1.333 1.227 1.00 0.00 H new ATOM 0 HA TYR A 1 6.940 -2.507 3.882 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.735 -0.111 2.457 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.134 -0.821 3.942 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.875 1.159 2.427 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.268 -0.463 6.080 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.446 2.564 3.744 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.852 0.931 7.393 1.00 0.00 H new ATOM 0 HH TYR A 1 9.518 2.411 7.324 1.00 0.00 H new ATOM 28 N LYS A 2 5.026 -3.808 2.841 1.00 0.00 N ATOM 29 CA LYS A 2 4.054 -4.696 2.217 1.00 0.00 C ATOM 30 C LYS A 2 2.646 -4.229 2.577 1.00 0.00 C ATOM 31 O LYS A 2 2.370 -3.935 3.739 1.00 0.00 O ATOM 32 CB LYS A 2 4.306 -6.141 2.661 1.00 0.00 C ATOM 33 CG LYS A 2 5.674 -6.614 2.154 1.00 0.00 C ATOM 34 CD LYS A 2 5.918 -8.081 2.526 1.00 0.00 C ATOM 35 CE LYS A 2 7.248 -8.584 1.950 1.00 0.00 C ATOM 36 NZ LYS A 2 8.399 -7.836 2.486 1.00 0.00 N ATOM 0 H LYS A 2 5.178 -4.002 3.831 1.00 0.00 H new ATOM 0 HA LYS A 2 4.157 -4.665 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.269 -6.208 3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.521 -6.791 2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.726 -6.496 1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.460 -5.991 2.581 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.925 -8.188 3.611 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.100 -8.695 2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.365 -9.643 2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.230 -8.493 0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.282 -8.301 2.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.382 -6.863 2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.346 -7.815 3.524 1.00 0.00 H new ATOM 50 N CYS A 3 1.750 -4.147 1.591 1.00 0.00 N ATOM 51 CA CYS A 3 0.385 -3.704 1.824 1.00 0.00 C ATOM 52 C CYS A 3 -0.400 -4.787 2.551 1.00 0.00 C ATOM 53 O CYS A 3 -0.701 -5.811 1.955 1.00 0.00 O ATOM 54 CB CYS A 3 -0.279 -3.418 0.482 1.00 0.00 C ATOM 55 SG CYS A 3 -2.055 -3.200 0.623 1.00 0.00 S ATOM 0 H CYS A 3 1.953 -4.384 0.620 1.00 0.00 H new ATOM 0 HA CYS A 3 0.398 -2.803 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.160 -2.520 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.071 -4.239 -0.204 1.00 0.00 H new ATOM 60 N GLY A 4 -0.751 -4.582 3.821 1.00 0.00 N ATOM 61 CA GLY A 4 -1.510 -5.554 4.604 1.00 0.00 C ATOM 62 C GLY A 4 -2.679 -6.191 3.841 1.00 0.00 C ATOM 63 O GLY A 4 -2.940 -7.382 3.989 1.00 0.00 O ATOM 0 H GLY A 4 -0.515 -3.734 4.336 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.835 -6.342 4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.896 -5.064 5.498 1.00 0.00 H new ATOM 67 N LEU A 5 -3.388 -5.403 3.029 1.00 0.00 N ATOM 68 CA LEU A 5 -4.542 -5.848 2.273 1.00 0.00 C ATOM 69 C LEU A 5 -4.205 -6.696 1.038 1.00 0.00 C ATOM 70 O LEU A 5 -5.096 -7.405 0.575 1.00 0.00 O ATOM 71 CB LEU A 5 -5.339 -4.611 1.844 1.00 0.00 C ATOM 72 CG LEU A 5 -5.990 -3.782 2.966 1.00 0.00 C ATOM 73 CD1 LEU A 5 -7.161 -4.535 3.610 1.00 0.00 C ATOM 74 CD2 LEU A 5 -5.048 -3.240 4.049 1.00 0.00 C ATOM 0 H LEU A 5 -3.164 -4.419 2.882 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.119 -6.502 2.928 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.674 -3.957 1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.124 -4.933 1.160 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.349 -2.894 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.598 -3.922 4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.917 -4.747 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.801 -5.471 4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.623 -2.674 4.782 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.547 -4.071 4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.303 -2.589 3.591 1.00 0.00 H new ATOM 86 N CYS A 6 -2.986 -6.650 0.471 1.00 0.00 N ATOM 87 CA CYS A 6 -2.706 -7.453 -0.733 1.00 0.00 C ATOM 88 C CYS A 6 -1.230 -7.811 -0.944 1.00 0.00 C ATOM 89 O CYS A 6 -0.838 -8.229 -2.030 1.00 0.00 O ATOM 90 CB CYS A 6 -3.257 -6.754 -1.980 1.00 0.00 C ATOM 91 SG CYS A 6 -2.332 -5.296 -2.508 1.00 0.00 S ATOM 0 H CYS A 6 -2.206 -6.088 0.811 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.216 -8.402 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.277 -7.471 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.289 -6.461 -1.788 1.00 0.00 H new ATOM 96 N GLU A 7 -0.418 -7.647 0.096 1.00 0.00 N ATOM 97 CA GLU A 7 1.010 -7.903 0.206 1.00 0.00 C ATOM 98 C GLU A 7 1.902 -7.451 -0.949 1.00 0.00 C ATOM 99 O GLU A 7 3.054 -7.881 -1.031 1.00 0.00 O ATOM 100 CB GLU A 7 1.260 -9.355 0.634 1.00 0.00 C ATOM 101 CG GLU A 7 0.458 -9.716 1.895 1.00 0.00 C ATOM 102 CD GLU A 7 0.818 -11.110 2.397 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.810 -11.200 3.154 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.105 -12.059 2.006 1.00 0.00 O ATOM 0 H GLU A 7 -0.788 -7.292 0.978 1.00 0.00 H new ATOM 0 HA GLU A 7 1.344 -7.227 0.993 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.985 -10.028 -0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.323 -9.502 0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.655 -8.983 2.677 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.609 -9.670 1.676 1.00 0.00 H new ATOM 111 N ARG A 8 1.421 -6.559 -1.815 1.00 0.00 N ATOM 112 CA ARG A 8 2.270 -5.995 -2.840 1.00 0.00 C ATOM 113 C ARG A 8 3.341 -5.215 -2.070 1.00 0.00 C ATOM 114 O ARG A 8 3.040 -4.570 -1.062 1.00 0.00 O ATOM 115 CB ARG A 8 1.447 -5.125 -3.797 1.00 0.00 C ATOM 116 CG ARG A 8 0.637 -5.993 -4.766 1.00 0.00 C ATOM 117 CD ARG A 8 -0.237 -5.109 -5.665 1.00 0.00 C ATOM 118 NE ARG A 8 -0.979 -5.914 -6.647 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.496 -6.352 -7.818 1.00 0.00 C ATOM 120 NH1 ARG A 8 0.765 -6.095 -8.174 1.00 0.00 N ATOM 121 NH2 ARG A 8 -1.280 -7.053 -8.637 1.00 0.00 N ATOM 0 H ARG A 8 0.459 -6.221 -1.821 1.00 0.00 H new ATOM 0 HA ARG A 8 2.734 -6.744 -3.481 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.774 -4.486 -3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.111 -4.468 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.310 -6.593 -5.378 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.010 -6.688 -4.207 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.938 -4.543 -5.051 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.389 -4.384 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.942 -6.160 -6.418 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.372 -5.560 -7.552 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.122 -6.433 -9.068 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.244 -7.254 -8.372 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.916 -7.388 -9.529 1.00 0.00 H new ATOM 135 N SER A 9 4.585 -5.321 -2.531 1.00 0.00 N ATOM 136 CA SER A 9 5.745 -4.699 -1.910 1.00 0.00 C ATOM 137 C SER A 9 6.011 -3.336 -2.545 1.00 0.00 C ATOM 138 O SER A 9 6.308 -3.257 -3.734 1.00 0.00 O ATOM 139 CB SER A 9 6.947 -5.634 -2.049 1.00 0.00 C ATOM 140 OG SER A 9 6.658 -6.865 -1.408 1.00 0.00 O ATOM 0 H SER A 9 4.817 -5.856 -3.368 1.00 0.00 H new ATOM 0 HA SER A 9 5.559 -4.533 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.171 -5.803 -3.102 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.831 -5.178 -1.604 1.00 0.00 H new ATOM 0 HG SER A 9 7.426 -7.468 -1.496 1.00 0.00 H new ATOM 146 N PHE A 10 5.905 -2.276 -1.744 1.00 0.00 N ATOM 147 CA PHE A 10 6.102 -0.893 -2.143 1.00 0.00 C ATOM 148 C PHE A 10 7.441 -0.407 -1.606 1.00 0.00 C ATOM 149 O PHE A 10 7.703 -0.508 -0.410 1.00 0.00 O ATOM 150 CB PHE A 10 4.952 -0.050 -1.590 1.00 0.00 C ATOM 151 CG PHE A 10 3.614 -0.461 -2.165 1.00 0.00 C ATOM 152 CD1 PHE A 10 2.889 -1.517 -1.584 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.220 0.044 -3.415 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.800 -2.088 -2.256 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.141 -0.536 -4.100 1.00 0.00 C ATOM 156 CZ PHE A 10 1.458 -1.632 -3.540 1.00 0.00 C ATOM 0 H PHE A 10 5.669 -2.368 -0.756 1.00 0.00 H new ATOM 0 HA PHE A 10 6.111 -0.804 -3.229 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.924 -0.145 -0.505 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.134 1.001 -1.814 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.174 -1.891 -0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.748 0.880 -3.850 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.226 -2.875 -1.789 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.835 -0.141 -5.057 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.672 -2.122 -4.096 1.00 0.00 H new ATOM 166 N VAL A 11 8.282 0.117 -2.499 1.00 0.00 N ATOM 167 CA VAL A 11 9.607 0.620 -2.212 1.00 0.00 C ATOM 168 C VAL A 11 9.659 1.615 -1.045 1.00 0.00 C ATOM 169 O VAL A 11 10.656 1.649 -0.327 1.00 0.00 O ATOM 170 CB VAL A 11 10.164 1.185 -3.530 1.00 0.00 C ATOM 171 CG1 VAL A 11 9.624 2.577 -3.883 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.683 1.190 -3.491 1.00 0.00 C ATOM 0 H VAL A 11 8.037 0.202 -3.485 1.00 0.00 H new ATOM 0 HA VAL A 11 10.240 -0.192 -1.854 1.00 0.00 H new ATOM 0 HB VAL A 11 9.816 0.524 -4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.062 2.909 -4.824 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.540 2.532 -3.983 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.887 3.280 -3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.070 1.591 -4.428 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.024 1.811 -2.662 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.047 0.172 -3.355 1.00 0.00 H new ATOM 182 N GLU A 12 8.610 2.425 -0.849 1.00 0.00 N ATOM 183 CA GLU A 12 8.565 3.412 0.218 1.00 0.00 C ATOM 184 C GLU A 12 7.153 3.538 0.793 1.00 0.00 C ATOM 185 O GLU A 12 6.155 3.244 0.126 1.00 0.00 O ATOM 186 CB GLU A 12 9.132 4.751 -0.280 1.00 0.00 C ATOM 187 CG GLU A 12 8.337 5.358 -1.445 1.00 0.00 C ATOM 188 CD GLU A 12 9.040 6.584 -2.020 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.936 6.381 -2.866 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.662 7.700 -1.599 1.00 0.00 O ATOM 0 H GLU A 12 7.772 2.408 -1.431 1.00 0.00 H new ATOM 0 HA GLU A 12 9.197 3.080 1.042 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.147 5.460 0.548 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.166 4.605 -0.593 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.208 4.610 -2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.340 5.636 -1.102 1.00 0.00 H new ATOM 197 N LYS A 13 7.087 3.987 2.050 1.00 0.00 N ATOM 198 CA LYS A 13 5.848 4.175 2.790 1.00 0.00 C ATOM 199 C LYS A 13 4.902 5.114 2.037 1.00 0.00 C ATOM 200 O LYS A 13 3.686 4.949 2.097 1.00 0.00 O ATOM 201 CB LYS A 13 6.170 4.674 4.205 1.00 0.00 C ATOM 202 CG LYS A 13 4.941 4.621 5.123 1.00 0.00 C ATOM 203 CD LYS A 13 5.198 5.194 6.527 1.00 0.00 C ATOM 204 CE LYS A 13 6.279 4.447 7.322 1.00 0.00 C ATOM 205 NZ LYS A 13 7.630 4.974 7.056 1.00 0.00 N ATOM 0 H LYS A 13 7.917 4.234 2.589 1.00 0.00 H new ATOM 0 HA LYS A 13 5.326 3.222 2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.968 4.067 4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.541 5.698 4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.126 5.174 4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.612 3.586 5.216 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.489 6.240 6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.266 5.172 7.092 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.063 4.526 8.388 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.248 3.388 7.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.262 4.191 6.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.587 5.661 6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.995 5.442 7.910 1.00 0.00 H new ATOM 219 N SER A 14 5.442 6.101 1.323 1.00 0.00 N ATOM 220 CA SER A 14 4.662 7.032 0.530 1.00 0.00 C ATOM 221 C SER A 14 3.817 6.257 -0.486 1.00 0.00 C ATOM 222 O SER A 14 2.598 6.416 -0.545 1.00 0.00 O ATOM 223 CB SER A 14 5.631 8.012 -0.155 1.00 0.00 C ATOM 224 OG SER A 14 6.913 7.933 0.452 1.00 0.00 O ATOM 0 H SER A 14 6.447 6.273 1.283 1.00 0.00 H new ATOM 0 HA SER A 14 3.975 7.602 1.156 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.707 7.778 -1.217 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.246 9.029 -0.080 1.00 0.00 H new ATOM 0 HG SER A 14 7.606 7.973 -0.240 1.00 0.00 H new ATOM 230 N ALA A 15 4.474 5.400 -1.273 1.00 0.00 N ATOM 231 CA ALA A 15 3.817 4.587 -2.284 1.00 0.00 C ATOM 232 C ALA A 15 2.824 3.649 -1.610 1.00 0.00 C ATOM 233 O ALA A 15 1.709 3.488 -2.097 1.00 0.00 O ATOM 234 CB ALA A 15 4.849 3.811 -3.107 1.00 0.00 C ATOM 0 H ALA A 15 5.482 5.255 -1.221 1.00 0.00 H new ATOM 0 HA ALA A 15 3.273 5.234 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.337 3.209 -3.858 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.522 4.512 -3.601 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.423 3.159 -2.449 1.00 0.00 H new ATOM 240 N LEU A 16 3.213 3.042 -0.486 1.00 0.00 N ATOM 241 CA LEU A 16 2.368 2.146 0.262 1.00 0.00 C ATOM 242 C LEU A 16 1.055 2.847 0.617 1.00 0.00 C ATOM 243 O LEU A 16 -0.034 2.346 0.324 1.00 0.00 O ATOM 244 CB LEU A 16 3.180 1.749 1.502 1.00 0.00 C ATOM 245 CG LEU A 16 2.645 0.586 2.320 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.245 0.819 2.846 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.593 -0.675 1.483 1.00 0.00 C ATOM 0 H LEU A 16 4.138 3.169 -0.076 1.00 0.00 H new ATOM 0 HA LEU A 16 2.089 1.256 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.193 1.504 1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.254 2.619 2.154 1.00 0.00 H new ATOM 0 HG LEU A 16 3.332 0.488 3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.923 -0.049 3.421 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.239 1.701 3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.563 0.973 2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.207 -1.497 2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.939 -0.516 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.596 -0.921 1.133 1.00 0.00 H new ATOM 259 N SER A 17 1.173 4.018 1.247 1.00 0.00 N ATOM 260 CA SER A 17 0.039 4.819 1.668 1.00 0.00 C ATOM 261 C SER A 17 -0.816 5.148 0.451 1.00 0.00 C ATOM 262 O SER A 17 -2.020 4.899 0.441 1.00 0.00 O ATOM 263 CB SER A 17 0.531 6.090 2.371 1.00 0.00 C ATOM 264 OG SER A 17 1.401 5.752 3.434 1.00 0.00 O ATOM 0 H SER A 17 2.074 4.435 1.479 1.00 0.00 H new ATOM 0 HA SER A 17 -0.572 4.263 2.380 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.048 6.732 1.658 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.319 6.656 2.752 1.00 0.00 H new ATOM 0 HG SER A 17 2.288 5.538 3.076 1.00 0.00 H new ATOM 270 N ARG A 18 -0.184 5.699 -0.588 1.00 0.00 N ATOM 271 CA ARG A 18 -0.880 6.063 -1.808 1.00 0.00 C ATOM 272 C ARG A 18 -1.613 4.870 -2.424 1.00 0.00 C ATOM 273 O ARG A 18 -2.711 5.045 -2.957 1.00 0.00 O ATOM 274 CB ARG A 18 0.096 6.675 -2.819 1.00 0.00 C ATOM 275 CG ARG A 18 0.558 8.078 -2.398 1.00 0.00 C ATOM 276 CD ARG A 18 1.721 8.554 -3.274 1.00 0.00 C ATOM 277 NE ARG A 18 1.337 8.621 -4.691 1.00 0.00 N ATOM 278 CZ ARG A 18 2.180 8.884 -5.700 1.00 0.00 C ATOM 279 NH1 ARG A 18 3.467 9.136 -5.457 1.00 0.00 N ATOM 280 NH2 ARG A 18 1.730 8.893 -6.954 1.00 0.00 N ATOM 0 H ARG A 18 0.816 5.901 -0.601 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.632 6.808 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.964 6.024 -2.924 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.382 6.729 -3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.273 8.778 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.866 8.066 -1.352 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.051 9.537 -2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.567 7.876 -3.157 1.00 0.00 H new ATOM 0 HE ARG A 18 0.358 8.455 -4.924 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.816 9.129 -4.499 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.102 9.335 -6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.747 8.700 -7.144 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.369 9.093 -7.724 1.00 0.00 H new ATOM 294 N HIS A 19 -1.025 3.668 -2.361 1.00 0.00 N ATOM 295 CA HIS A 19 -1.622 2.487 -2.952 1.00 0.00 C ATOM 296 C HIS A 19 -2.912 2.071 -2.242 1.00 0.00 C ATOM 297 O HIS A 19 -3.762 1.439 -2.871 1.00 0.00 O ATOM 298 CB HIS A 19 -0.565 1.379 -3.002 1.00 0.00 C ATOM 299 CG HIS A 19 -1.158 0.012 -3.163 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.753 -0.503 -4.293 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.433 -0.828 -2.124 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.367 -1.644 -3.931 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.212 -1.865 -2.617 1.00 0.00 N ATOM 0 H HIS A 19 -0.130 3.499 -1.901 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.937 2.706 -3.972 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.118 1.573 -3.829 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.027 1.407 -2.087 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.732 -0.096 -5.228 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.104 -0.708 -1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.909 -2.292 -4.604 1.00 0.00 H new ATOM 311 N GLN A 20 -3.097 2.408 -0.958 1.00 0.00 N ATOM 312 CA GLN A 20 -4.302 1.996 -0.253 1.00 0.00 C ATOM 313 C GLN A 20 -5.590 2.341 -0.990 1.00 0.00 C ATOM 314 O GLN A 20 -6.569 1.629 -0.803 1.00 0.00 O ATOM 315 CB GLN A 20 -4.337 2.536 1.175 1.00 0.00 C ATOM 316 CG GLN A 20 -3.106 2.099 1.965 1.00 0.00 C ATOM 317 CD GLN A 20 -2.843 0.604 1.885 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.584 -0.203 2.436 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.779 0.231 1.187 1.00 0.00 N ATOM 0 H GLN A 20 -2.438 2.954 -0.402 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.251 0.908 -0.211 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.390 3.625 1.153 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.238 2.183 1.677 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.234 2.635 1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.233 2.384 3.010 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.188 0.934 0.744 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.552 -0.759 1.093 1.00 0.00 H new ATOM 328 N ARG A 21 -5.597 3.389 -1.821 1.00 0.00 N ATOM 329 CA ARG A 21 -6.754 3.808 -2.605 1.00 0.00 C ATOM 330 C ARG A 21 -7.527 2.640 -3.233 1.00 0.00 C ATOM 331 O ARG A 21 -8.750 2.716 -3.324 1.00 0.00 O ATOM 332 CB ARG A 21 -6.314 4.767 -3.715 1.00 0.00 C ATOM 333 CG ARG A 21 -5.964 6.152 -3.166 1.00 0.00 C ATOM 334 CD ARG A 21 -5.576 7.073 -4.329 1.00 0.00 C ATOM 335 NE ARG A 21 -5.382 8.456 -3.876 1.00 0.00 N ATOM 336 CZ ARG A 21 -4.278 8.924 -3.283 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.252 8.114 -3.019 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.202 10.213 -2.950 1.00 0.00 N ATOM 0 H ARG A 21 -4.778 3.980 -1.967 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.429 4.302 -1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.449 4.352 -4.232 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.111 4.859 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.815 6.568 -2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.141 6.077 -2.456 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.660 6.709 -4.793 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.353 7.044 -5.093 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.149 9.111 -4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.304 7.127 -3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.415 8.482 -2.566 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.984 10.838 -3.148 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.362 10.574 -2.498 1.00 0.00 H new ATOM 352 N VAL A 22 -6.847 1.573 -3.672 1.00 0.00 N ATOM 353 CA VAL A 22 -7.545 0.451 -4.299 1.00 0.00 C ATOM 354 C VAL A 22 -8.527 -0.236 -3.333 1.00 0.00 C ATOM 355 O VAL A 22 -9.544 -0.769 -3.769 1.00 0.00 O ATOM 356 CB VAL A 22 -6.569 -0.562 -4.933 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.380 0.066 -5.652 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.971 -1.519 -3.912 1.00 0.00 C ATOM 0 H VAL A 22 -5.835 1.466 -3.606 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.138 0.873 -5.110 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.205 -1.079 -5.651 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.748 -0.720 -6.066 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.739 0.706 -6.458 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.802 0.662 -4.946 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.292 -2.209 -4.414 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.422 -0.952 -3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.770 -2.082 -3.430 1.00 0.00 H new ATOM 368 N HIS A 23 -8.216 -0.243 -2.030 1.00 0.00 N ATOM 369 CA HIS A 23 -9.016 -0.878 -0.985 1.00 0.00 C ATOM 370 C HIS A 23 -9.785 0.184 -0.203 1.00 0.00 C ATOM 371 O HIS A 23 -10.997 0.115 -0.026 1.00 0.00 O ATOM 372 CB HIS A 23 -8.101 -1.630 0.001 1.00 0.00 C ATOM 373 CG HIS A 23 -6.952 -2.365 -0.630 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.056 -3.493 -1.410 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.627 -2.018 -0.542 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.813 -3.825 -1.791 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.910 -2.996 -1.254 1.00 0.00 N ATOM 0 H HIS A 23 -7.376 0.207 -1.668 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.708 -1.575 -1.459 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.703 -0.915 0.721 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.705 -2.344 0.561 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.916 -3.985 -1.653 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.216 -1.162 -0.027 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.573 -4.651 -2.444 1.00 0.00 H new ATOM 385 N LYS A 24 -9.011 1.154 0.282 1.00 0.00 N ATOM 386 CA LYS A 24 -9.380 2.286 1.098 1.00 0.00 C ATOM 387 C LYS A 24 -10.281 1.859 2.264 1.00 0.00 C ATOM 388 O LYS A 24 -11.319 2.460 2.523 1.00 0.00 O ATOM 389 CB LYS A 24 -9.974 3.389 0.209 1.00 0.00 C ATOM 390 CG LYS A 24 -9.939 4.764 0.888 1.00 0.00 C ATOM 391 CD LYS A 24 -10.490 5.829 -0.068 1.00 0.00 C ATOM 392 CE LYS A 24 -10.527 7.216 0.583 1.00 0.00 C ATOM 393 NZ LYS A 24 -9.177 7.692 0.938 1.00 0.00 N ATOM 0 H LYS A 24 -8.010 1.157 0.087 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.495 2.711 1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.420 3.435 -0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.004 3.136 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.530 4.743 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.917 5.013 1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.873 5.865 -0.966 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.495 5.549 -0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.994 7.925 -0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.147 7.180 1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.229 8.683 1.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.794 7.107 1.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.555 7.622 0.108 1.00 0.00 H new ATOM 407 N ASN A 25 -9.861 0.805 2.973 1.00 0.00 N ATOM 408 CA ASN A 25 -10.588 0.257 4.113 1.00 0.00 C ATOM 409 C ASN A 25 -9.623 -0.453 5.058 1.00 0.00 C ATOM 410 O ASN A 25 -9.708 -0.269 6.268 1.00 0.00 O ATOM 411 CB ASN A 25 -11.693 -0.697 3.633 1.00 0.00 C ATOM 412 CG ASN A 25 -12.721 -1.083 4.704 1.00 0.00 C ATOM 413 OD1 ASN A 25 -13.819 -1.506 4.361 1.00 0.00 O ATOM 414 ND2 ASN A 25 -12.425 -0.963 5.998 1.00 0.00 N ATOM 0 H ASN A 25 -8.996 0.306 2.765 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.061 1.074 4.658 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.217 -0.232 2.798 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.228 -1.606 3.252 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.113 -1.223 6.705 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.511 -0.611 6.281 1.00 0.00 H new HETATM 421 N NH2 A 26 -8.719 -1.276 4.529 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.948 -3.306 -1.487 1.00 0.00 ZN