USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 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 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.135 X(o=-0.13,f=-0.49) USER MOD Single : A 1 HIS N :NH3+ -150:sc= 0.0569 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -152:sc= -0.202 (180deg=-1.03) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -96:sc= 0.91 USER MOD Single : A 21 GLN : amide:sc= -0.876 K(o=-0.88,f=-0.12) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0327 USER MOD Single : A 29 GLN : amide:sc= -1.33! K(o=-1.3!,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.616 -1.834 -0.758 1.00 3.19 N ATOM 2 CA HIS A 1 -14.939 -1.172 -1.893 1.00 2.65 C ATOM 3 C HIS A 1 -13.427 -1.158 -1.684 1.00 2.25 C ATOM 4 O HIS A 1 -12.935 -0.673 -0.666 1.00 2.59 O ATOM 5 CB HIS A 1 -15.475 0.261 -2.082 1.00 3.09 C ATOM 6 CG HIS A 1 -15.122 1.225 -0.985 1.00 3.82 C ATOM 7 ND1 HIS A 1 -15.775 1.266 0.227 1.00 4.55 N ATOM 8 CD2 HIS A 1 -14.177 2.194 -0.928 1.00 4.47 C ATOM 9 CE1 HIS A 1 -15.249 2.215 0.977 1.00 5.41 C ATOM 10 NE2 HIS A 1 -14.276 2.794 0.301 1.00 5.39 N ATOM 0 H1 HIS A 1 -16.491 -2.286 -1.092 1.00 3.19 H new ATOM 0 H2 HIS A 1 -14.987 -2.556 -0.352 1.00 3.19 H new ATOM 0 H3 HIS A 1 -15.847 -1.127 -0.031 1.00 3.19 H new ATOM 0 HA HIS A 1 -15.153 -1.740 -2.798 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -15.094 0.653 -3.025 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -16.561 0.217 -2.170 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -13.474 2.448 -1.708 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -15.563 2.474 1.977 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -13.694 3.561 0.637 1.00 5.39 H new ATOM 21 N ILE A 2 -12.699 -1.716 -2.637 1.00 1.94 N ATOM 22 CA ILE A 2 -11.247 -1.676 -2.608 1.00 1.74 C ATOM 23 C ILE A 2 -10.760 -0.517 -3.464 1.00 1.32 C ATOM 24 O ILE A 2 -10.956 -0.506 -4.679 1.00 1.66 O ATOM 25 CB ILE A 2 -10.601 -2.994 -3.112 1.00 2.25 C ATOM 26 CG1 ILE A 2 -10.884 -4.158 -2.151 1.00 2.50 C ATOM 27 CG2 ILE A 2 -9.098 -2.824 -3.289 1.00 3.02 C ATOM 28 CD1 ILE A 2 -12.293 -4.708 -2.238 1.00 2.80 C ATOM 0 H ILE A 2 -13.092 -2.203 -3.442 1.00 1.94 H new ATOM 0 HA ILE A 2 -10.946 -1.545 -1.569 1.00 1.74 H new ATOM 0 HB ILE A 2 -11.048 -3.229 -4.078 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -10.179 -4.963 -2.356 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -10.699 -3.824 -1.130 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -8.665 -3.760 -3.643 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -8.904 -2.036 -4.017 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -8.647 -2.554 -2.334 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -12.409 -5.526 -1.527 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -13.007 -3.919 -2.002 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -12.479 -5.075 -3.247 1.00 2.80 H new ATOM 40 N LEU A 3 -10.163 0.475 -2.823 1.00 1.06 N ATOM 41 CA LEU A 3 -9.685 1.652 -3.530 1.00 1.17 C ATOM 42 C LEU A 3 -8.327 1.351 -4.156 1.00 0.96 C ATOM 43 O LEU A 3 -8.166 1.415 -5.376 1.00 1.32 O ATOM 44 CB LEU A 3 -9.607 2.847 -2.563 1.00 1.68 C ATOM 45 CG LEU A 3 -9.592 4.241 -3.205 1.00 2.13 C ATOM 46 CD1 LEU A 3 -8.250 4.540 -3.851 1.00 2.91 C ATOM 47 CD2 LEU A 3 -10.710 4.365 -4.225 1.00 2.44 C ATOM 0 H LEU A 3 -9.998 0.489 -1.817 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.379 1.913 -4.329 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -10.457 2.793 -1.883 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -8.707 2.739 -1.958 1.00 1.68 H new ATOM 0 HG LEU A 3 -9.752 4.974 -2.415 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -8.274 5.535 -4.296 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -7.465 4.499 -3.095 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -8.046 3.801 -4.626 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -10.686 5.359 -4.672 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -10.577 3.614 -5.004 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -11.670 4.211 -3.733 1.00 2.44 H new ATOM 59 N TYR A 4 -7.363 1.014 -3.314 1.00 0.65 N ATOM 60 CA TYR A 4 -6.039 0.610 -3.767 1.00 0.52 C ATOM 61 C TYR A 4 -5.440 -0.394 -2.792 1.00 0.49 C ATOM 62 O TYR A 4 -5.362 -0.129 -1.595 1.00 0.78 O ATOM 63 CB TYR A 4 -5.107 1.819 -3.904 1.00 0.71 C ATOM 64 CG TYR A 4 -5.006 2.360 -5.314 1.00 0.99 C ATOM 65 CD1 TYR A 4 -4.392 1.616 -6.314 1.00 1.14 C ATOM 66 CD2 TYR A 4 -5.504 3.614 -5.643 1.00 1.32 C ATOM 67 CE1 TYR A 4 -4.283 2.103 -7.600 1.00 1.50 C ATOM 68 CE2 TYR A 4 -5.401 4.107 -6.928 1.00 1.64 C ATOM 69 CZ TYR A 4 -4.789 3.349 -7.901 1.00 1.70 C ATOM 70 OH TYR A 4 -4.678 3.843 -9.179 1.00 2.08 O ATOM 0 H TYR A 4 -7.474 1.012 -2.300 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.144 0.147 -4.748 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.459 2.613 -3.245 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.111 1.538 -3.561 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -3.993 0.640 -6.080 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -5.980 4.213 -4.881 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -3.804 1.511 -8.366 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -5.798 5.082 -7.169 1.00 1.64 H new ATOM 0 HH TYR A 4 -5.087 4.733 -9.222 1.00 2.08 H new ATOM 80 N ALA A 5 -5.043 -1.549 -3.295 1.00 0.32 N ATOM 81 CA ALA A 5 -4.464 -2.575 -2.446 1.00 0.28 C ATOM 82 C ALA A 5 -2.991 -2.790 -2.764 1.00 0.24 C ATOM 83 O ALA A 5 -2.558 -2.637 -3.908 1.00 0.35 O ATOM 84 CB ALA A 5 -5.239 -3.877 -2.584 1.00 0.33 C ATOM 0 H ALA A 5 -5.110 -1.800 -4.281 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.534 -2.236 -1.413 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.793 -4.636 -1.941 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.276 -3.716 -2.289 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.204 -4.213 -3.620 1.00 0.33 H new ATOM 90 N CYS A 6 -2.231 -3.135 -1.737 1.00 0.18 N ATOM 91 CA CYS A 6 -0.809 -3.379 -1.882 1.00 0.19 C ATOM 92 C CYS A 6 -0.557 -4.864 -2.081 1.00 0.20 C ATOM 93 O CYS A 6 -0.923 -5.683 -1.234 1.00 0.24 O ATOM 94 CB CYS A 6 -0.058 -2.894 -0.648 1.00 0.22 C ATOM 95 SG CYS A 6 1.732 -2.802 -0.873 1.00 0.37 S ATOM 0 H CYS A 6 -2.582 -3.253 -0.786 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.449 -2.830 -2.752 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.431 -1.908 -0.371 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.276 -3.563 0.185 1.00 0.22 H new ATOM 100 N ASP A 7 0.064 -5.201 -3.200 1.00 0.36 N ATOM 101 CA ASP A 7 0.363 -6.588 -3.514 1.00 0.49 C ATOM 102 C ASP A 7 1.669 -7.003 -2.859 1.00 0.48 C ATOM 103 O ASP A 7 2.400 -6.160 -2.334 1.00 0.45 O ATOM 104 CB ASP A 7 0.457 -6.801 -5.025 1.00 0.69 C ATOM 105 CG ASP A 7 -0.818 -6.436 -5.752 1.00 1.30 C ATOM 106 OD1 ASP A 7 -1.770 -7.244 -5.731 1.00 1.65 O ATOM 107 OD2 ASP A 7 -0.881 -5.335 -6.335 1.00 2.05 O ATOM 0 H ASP A 7 0.371 -4.532 -3.906 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.449 -7.203 -3.127 1.00 0.49 H new ATOM 0 HB2 ASP A 7 1.278 -6.204 -5.420 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.697 -7.845 -5.225 1.00 0.69 H new ATOM 112 N SER A 8 1.944 -8.301 -2.884 1.00 0.58 N ATOM 113 CA SER A 8 3.177 -8.849 -2.329 1.00 0.64 C ATOM 114 C SER A 8 3.268 -8.598 -0.823 1.00 0.68 C ATOM 115 O SER A 8 4.350 -8.373 -0.281 1.00 1.11 O ATOM 116 CB SER A 8 4.393 -8.257 -3.049 1.00 0.69 C ATOM 117 OG SER A 8 4.335 -8.520 -4.446 1.00 1.41 O ATOM 0 H SER A 8 1.322 -9.002 -3.288 1.00 0.58 H new ATOM 0 HA SER A 8 3.168 -9.928 -2.485 1.00 0.64 H new ATOM 0 HB2 SER A 8 4.433 -7.181 -2.879 1.00 0.69 H new ATOM 0 HB3 SER A 8 5.308 -8.679 -2.633 1.00 0.69 H new ATOM 0 HG SER A 8 5.120 -8.131 -4.885 1.00 1.41 H new ATOM 123 N CYS A 9 2.117 -8.637 -0.163 1.00 0.36 N ATOM 124 CA CYS A 9 2.035 -8.482 1.284 1.00 0.38 C ATOM 125 C CYS A 9 0.578 -8.645 1.718 1.00 0.37 C ATOM 126 O CYS A 9 0.271 -9.350 2.679 1.00 0.49 O ATOM 127 CB CYS A 9 2.570 -7.111 1.729 1.00 0.39 C ATOM 128 SG CYS A 9 1.524 -5.735 1.217 1.00 0.72 S ATOM 0 H CYS A 9 1.214 -8.777 -0.616 1.00 0.36 H new ATOM 0 HA CYS A 9 2.653 -9.246 1.756 1.00 0.38 H new ATOM 0 HB2 CYS A 9 2.665 -7.101 2.815 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.570 -6.969 1.320 1.00 0.39 H new ATOM 133 N GLY A 10 -0.316 -7.985 0.984 1.00 0.32 N ATOM 134 CA GLY A 10 -1.733 -8.106 1.236 1.00 0.34 C ATOM 135 C GLY A 10 -2.248 -7.060 2.203 1.00 0.34 C ATOM 136 O GLY A 10 -2.609 -7.385 3.335 1.00 0.62 O ATOM 0 H GLY A 10 -0.075 -7.363 0.212 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.274 -8.021 0.293 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -1.943 -9.098 1.635 1.00 0.34 H new ATOM 140 N ASP A 11 -2.279 -5.800 1.778 1.00 0.17 N ATOM 141 CA ASP A 11 -2.835 -4.739 2.614 1.00 0.23 C ATOM 142 C ASP A 11 -3.875 -3.941 1.831 1.00 0.26 C ATOM 143 O ASP A 11 -3.685 -3.654 0.647 1.00 0.47 O ATOM 144 CB ASP A 11 -1.736 -3.813 3.137 1.00 0.33 C ATOM 145 CG ASP A 11 -2.175 -3.046 4.372 1.00 0.78 C ATOM 146 OD1 ASP A 11 -1.626 -3.305 5.464 1.00 0.83 O ATOM 147 OD2 ASP A 11 -3.078 -2.198 4.270 1.00 1.24 O ATOM 0 H ASP A 11 -1.930 -5.490 0.871 1.00 0.17 H new ATOM 0 HA ASP A 11 -3.319 -5.204 3.473 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -0.849 -4.401 3.372 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.453 -3.109 2.355 1.00 0.33 H new ATOM 152 N LYS A 12 -4.968 -3.593 2.495 1.00 0.30 N ATOM 153 CA LYS A 12 -6.108 -2.961 1.840 1.00 0.35 C ATOM 154 C LYS A 12 -6.220 -1.495 2.244 1.00 0.28 C ATOM 155 O LYS A 12 -6.615 -1.189 3.370 1.00 0.34 O ATOM 156 CB LYS A 12 -7.395 -3.696 2.232 1.00 0.52 C ATOM 157 CG LYS A 12 -7.228 -5.205 2.310 1.00 0.84 C ATOM 158 CD LYS A 12 -6.961 -5.823 0.948 1.00 1.06 C ATOM 159 CE LYS A 12 -8.246 -6.041 0.172 1.00 1.53 C ATOM 160 NZ LYS A 12 -9.187 -6.913 0.921 1.00 2.22 N ATOM 0 H LYS A 12 -5.091 -3.739 3.497 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.962 -3.015 0.761 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.737 -3.325 3.198 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.174 -3.461 1.507 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.405 -5.444 2.983 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.128 -5.647 2.738 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -6.296 -5.174 0.377 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.446 -6.775 1.075 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -8.719 -5.080 -0.029 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -8.018 -6.493 -0.793 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -9.796 -7.423 0.250 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -8.648 -7.597 1.489 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -9.776 -6.329 1.549 1.00 2.22 H new ATOM 174 N PHE A 13 -5.870 -0.595 1.337 1.00 0.25 N ATOM 175 CA PHE A 13 -5.943 0.832 1.616 1.00 0.25 C ATOM 176 C PHE A 13 -7.186 1.455 0.988 1.00 0.26 C ATOM 177 O PHE A 13 -7.696 0.976 -0.030 1.00 0.41 O ATOM 178 CB PHE A 13 -4.683 1.540 1.114 1.00 0.32 C ATOM 179 CG PHE A 13 -3.441 1.123 1.844 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.011 1.823 2.959 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.705 0.030 1.421 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.870 1.443 3.635 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.563 -0.354 2.093 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.145 0.353 3.202 1.00 0.44 C ATOM 0 H PHE A 13 -5.533 -0.827 0.403 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.011 0.959 2.696 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.558 1.335 0.051 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.813 2.617 1.218 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.576 2.677 3.303 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -3.028 -0.529 0.555 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.545 1.999 4.502 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.996 -1.208 1.751 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.252 0.053 3.730 1.00 0.44 H new ATOM 194 N LEU A 14 -7.673 2.529 1.602 1.00 0.28 N ATOM 195 CA LEU A 14 -8.852 3.226 1.105 1.00 0.37 C ATOM 196 C LEU A 14 -8.462 4.558 0.478 1.00 0.33 C ATOM 197 O LEU A 14 -9.296 5.445 0.297 1.00 0.52 O ATOM 198 CB LEU A 14 -9.866 3.446 2.230 1.00 0.57 C ATOM 199 CG LEU A 14 -10.455 2.165 2.823 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.452 2.494 3.918 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.119 1.331 1.736 1.00 1.81 C ATOM 0 H LEU A 14 -7.268 2.935 2.445 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.316 2.604 0.340 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.385 4.011 3.028 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.681 4.062 1.850 1.00 0.57 H new ATOM 0 HG LEU A 14 -9.642 1.584 3.259 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.860 1.570 4.328 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -10.952 3.052 4.710 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -12.261 3.096 3.505 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -11.533 0.423 2.175 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.920 1.908 1.273 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -10.380 1.064 0.980 1.00 1.81 H new ATOM 213 N ASP A 15 -7.183 4.690 0.164 1.00 0.32 N ATOM 214 CA ASP A 15 -6.666 5.867 -0.518 1.00 0.36 C ATOM 215 C ASP A 15 -5.366 5.508 -1.219 1.00 0.23 C ATOM 216 O ASP A 15 -4.781 4.455 -0.958 1.00 0.25 O ATOM 217 CB ASP A 15 -6.447 7.029 0.460 1.00 0.58 C ATOM 218 CG ASP A 15 -5.354 6.765 1.474 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.650 6.172 2.530 1.00 1.54 O ATOM 220 OD2 ASP A 15 -4.186 7.122 1.204 1.00 2.03 O ATOM 0 H ASP A 15 -6.475 3.986 0.374 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.400 6.195 -1.254 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.199 7.927 -0.105 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -7.380 7.231 0.987 1.00 0.58 H new ATOM 225 N ALA A 16 -4.924 6.382 -2.111 1.00 0.25 N ATOM 226 CA ALA A 16 -3.776 6.096 -2.957 1.00 0.28 C ATOM 227 C ALA A 16 -2.521 6.624 -2.303 1.00 0.21 C ATOM 228 O ALA A 16 -1.447 6.043 -2.407 1.00 0.23 O ATOM 229 CB ALA A 16 -3.959 6.710 -4.340 1.00 0.45 C ATOM 0 H ALA A 16 -5.345 7.298 -2.268 1.00 0.25 H new ATOM 0 HA ALA A 16 -3.687 5.017 -3.079 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.089 6.484 -4.956 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -4.852 6.295 -4.807 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.067 7.791 -4.247 1.00 0.45 H new ATOM 235 N ASN A 17 -2.695 7.733 -1.614 1.00 0.22 N ATOM 236 CA ASN A 17 -1.616 8.429 -0.938 1.00 0.28 C ATOM 237 C ASN A 17 -0.867 7.505 0.027 1.00 0.24 C ATOM 238 O ASN A 17 0.365 7.429 0.001 1.00 0.28 O ATOM 239 CB ASN A 17 -2.214 9.636 -0.215 1.00 0.39 C ATOM 240 CG ASN A 17 -1.235 10.337 0.707 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.435 11.163 0.264 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.314 10.051 1.996 1.00 1.45 N ATOM 0 H ASN A 17 -3.603 8.184 -1.505 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.878 8.764 -1.666 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.578 10.349 -0.955 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -3.077 9.310 0.365 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.700 10.520 2.661 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -1.989 9.361 2.325 1.00 1.45 H new ATOM 249 N SER A 18 -1.612 6.790 0.855 1.00 0.20 N ATOM 250 CA SER A 18 -1.022 5.864 1.814 1.00 0.20 C ATOM 251 C SER A 18 -0.592 4.579 1.119 1.00 0.17 C ATOM 252 O SER A 18 0.420 3.988 1.477 1.00 0.24 O ATOM 253 CB SER A 18 -2.021 5.562 2.938 1.00 0.26 C ATOM 254 OG SER A 18 -1.478 4.675 3.903 1.00 1.05 O ATOM 0 H SER A 18 -2.631 6.832 0.884 1.00 0.20 H new ATOM 0 HA SER A 18 -0.137 6.328 2.250 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.313 6.493 3.424 1.00 0.26 H new ATOM 0 HB3 SER A 18 -2.925 5.127 2.513 1.00 0.26 H new ATOM 0 HG SER A 18 -1.764 3.759 3.703 1.00 1.05 H new ATOM 260 N LEU A 19 -1.349 4.168 0.111 1.00 0.15 N ATOM 261 CA LEU A 19 -1.039 2.955 -0.634 1.00 0.16 C ATOM 262 C LEU A 19 0.290 3.098 -1.367 1.00 0.13 C ATOM 263 O LEU A 19 1.221 2.335 -1.132 1.00 0.13 O ATOM 264 CB LEU A 19 -2.171 2.655 -1.626 1.00 0.25 C ATOM 265 CG LEU A 19 -2.042 1.374 -2.465 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.283 1.625 -3.754 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.375 0.263 -1.672 1.00 0.87 C ATOM 0 H LEU A 19 -2.184 4.658 -0.210 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.950 2.124 0.066 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.106 2.601 -1.068 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.256 3.500 -2.309 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.053 1.058 -2.723 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.212 0.697 -4.321 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.810 2.373 -4.347 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.281 1.986 -3.522 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.298 -0.630 -2.292 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.378 0.581 -1.368 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -1.970 0.040 -0.787 1.00 0.87 H new ATOM 279 N ALA A 20 0.364 4.083 -2.251 1.00 0.17 N ATOM 280 CA ALA A 20 1.561 4.326 -3.056 1.00 0.20 C ATOM 281 C ALA A 20 2.801 4.540 -2.189 1.00 0.17 C ATOM 282 O ALA A 20 3.871 4.030 -2.508 1.00 0.20 O ATOM 283 CB ALA A 20 1.347 5.519 -3.976 1.00 0.26 C ATOM 0 H ALA A 20 -0.398 4.736 -2.433 1.00 0.17 H new ATOM 0 HA ALA A 20 1.734 3.435 -3.659 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.246 5.687 -4.569 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.506 5.320 -4.641 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.135 6.406 -3.379 1.00 0.26 H new ATOM 289 N GLN A 21 2.665 5.281 -1.091 1.00 0.16 N ATOM 290 CA GLN A 21 3.805 5.498 -0.202 1.00 0.18 C ATOM 291 C GLN A 21 4.153 4.200 0.522 1.00 0.13 C ATOM 292 O GLN A 21 5.275 4.014 0.985 1.00 0.15 O ATOM 293 CB GLN A 21 3.515 6.581 0.832 1.00 0.25 C ATOM 294 CG GLN A 21 2.663 6.083 1.978 1.00 0.27 C ATOM 295 CD GLN A 21 2.537 7.089 3.098 1.00 0.60 C ATOM 296 OE1 GLN A 21 3.332 7.091 4.039 1.00 1.29 O ATOM 297 NE2 GLN A 21 1.540 7.952 3.005 1.00 1.31 N ATOM 0 H GLN A 21 1.798 5.732 -0.800 1.00 0.16 H new ATOM 0 HA GLN A 21 4.644 5.824 -0.817 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.457 6.964 1.225 1.00 0.25 H new ATOM 0 HB3 GLN A 21 3.010 7.416 0.346 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.669 5.836 1.605 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.094 5.162 2.371 1.00 0.27 H new ATOM 0 HE21 GLN A 21 0.905 7.914 2.208 1.00 1.31 H new ATOM 0 HE22 GLN A 21 1.406 8.656 3.731 1.00 1.31 H new ATOM 306 N HIS A 22 3.178 3.313 0.620 1.00 0.10 N ATOM 307 CA HIS A 22 3.366 2.037 1.282 1.00 0.10 C ATOM 308 C HIS A 22 4.115 1.072 0.365 1.00 0.10 C ATOM 309 O HIS A 22 4.943 0.285 0.812 1.00 0.12 O ATOM 310 CB HIS A 22 2.016 1.457 1.719 1.00 0.12 C ATOM 311 CG HIS A 22 2.092 0.039 2.170 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.368 -0.353 3.455 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.961 -1.093 1.450 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.410 -1.687 3.475 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.165 -2.192 2.272 1.00 0.21 N ATOM 0 H HIS A 22 2.240 3.457 0.245 1.00 0.10 H new ATOM 0 HA HIS A 22 3.969 2.188 2.177 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.614 2.066 2.529 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.314 1.528 0.888 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.515 0.265 4.253 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.732 -1.138 0.395 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.616 -2.278 4.355 1.00 0.21 H new ATOM 323 N VAL A 23 3.833 1.131 -0.926 1.00 0.13 N ATOM 324 CA VAL A 23 4.618 0.356 -1.875 1.00 0.18 C ATOM 325 C VAL A 23 6.036 0.905 -1.900 1.00 0.19 C ATOM 326 O VAL A 23 6.990 0.202 -2.241 1.00 0.23 O ATOM 327 CB VAL A 23 4.028 0.344 -3.304 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.730 -1.076 -3.733 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.764 1.161 -3.392 1.00 0.21 C ATOM 0 H VAL A 23 3.086 1.692 -1.335 1.00 0.13 H new ATOM 0 HA VAL A 23 4.605 -0.680 -1.537 1.00 0.18 H new ATOM 0 HB VAL A 23 4.772 0.786 -3.967 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.315 -1.072 -4.741 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.650 -1.660 -3.722 1.00 0.30 H new ATOM 0 HG13 VAL A 23 3.010 -1.520 -3.046 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.380 1.128 -4.411 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.018 0.752 -2.710 1.00 0.21 H new ATOM 0 HG23 VAL A 23 2.979 2.194 -3.118 1.00 0.21 H new ATOM 339 N ARG A 24 6.163 2.169 -1.497 1.00 0.18 N ATOM 340 CA ARG A 24 7.463 2.781 -1.302 1.00 0.21 C ATOM 341 C ARG A 24 8.152 2.186 -0.089 1.00 0.18 C ATOM 342 O ARG A 24 9.346 1.927 -0.139 1.00 0.22 O ATOM 343 CB ARG A 24 7.359 4.289 -1.114 1.00 0.26 C ATOM 344 CG ARG A 24 6.764 5.016 -2.308 1.00 0.33 C ATOM 345 CD ARG A 24 6.715 6.518 -2.092 1.00 0.85 C ATOM 346 NE ARG A 24 6.039 7.196 -3.196 1.00 1.65 N ATOM 347 CZ ARG A 24 5.810 8.509 -3.248 1.00 2.54 C ATOM 348 NH1 ARG A 24 6.227 9.306 -2.269 1.00 2.86 N ATOM 349 NH2 ARG A 24 5.155 9.018 -4.283 1.00 3.52 N ATOM 0 H ARG A 24 5.374 2.785 -1.300 1.00 0.18 H new ATOM 0 HA ARG A 24 8.045 2.581 -2.201 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.749 4.495 -0.234 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.353 4.690 -0.914 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.355 4.797 -3.197 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.757 4.643 -2.494 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.197 6.736 -1.158 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.729 6.906 -1.992 1.00 0.85 H new ATOM 0 HE ARG A 24 5.721 6.627 -3.980 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.726 8.914 -1.470 1.00 2.86 H new ATOM 0 HH12 ARG A 24 6.048 10.309 -2.317 1.00 2.86 H new ATOM 0 HH21 ARG A 24 4.830 8.406 -5.032 1.00 3.52 H new ATOM 0 HH22 ARG A 24 4.976 10.021 -4.330 1.00 3.52 H new ATOM 363 N ILE A 25 7.410 1.966 1.011 1.00 0.16 N ATOM 364 CA ILE A 25 8.028 1.393 2.211 1.00 0.21 C ATOM 365 C ILE A 25 8.692 0.053 1.889 1.00 0.25 C ATOM 366 O ILE A 25 9.629 -0.368 2.566 1.00 0.35 O ATOM 367 CB ILE A 25 7.052 1.176 3.405 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.263 -0.136 3.252 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.105 2.360 3.546 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.558 -0.584 4.510 1.00 0.32 C ATOM 0 H ILE A 25 6.414 2.170 1.091 1.00 0.16 H new ATOM 0 HA ILE A 25 8.760 2.138 2.524 1.00 0.21 H new ATOM 0 HB ILE A 25 7.649 1.101 4.314 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.525 -0.013 2.459 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.946 -0.923 2.932 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.431 2.189 4.386 1.00 0.29 H new ATOM 0 HG22 ILE A 25 6.682 3.268 3.722 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.523 2.472 2.631 1.00 0.29 H new ATOM 0 HD11 ILE A 25 5.026 -1.515 4.317 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.291 -0.742 5.301 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.848 0.182 4.821 1.00 0.32 H new ATOM 382 N HIS A 26 8.187 -0.614 0.852 1.00 0.25 N ATOM 383 CA HIS A 26 8.740 -1.891 0.423 1.00 0.34 C ATOM 384 C HIS A 26 10.140 -1.722 -0.164 1.00 0.49 C ATOM 385 O HIS A 26 11.058 -2.474 0.165 1.00 0.65 O ATOM 386 CB HIS A 26 7.831 -2.561 -0.613 1.00 0.34 C ATOM 387 CG HIS A 26 6.651 -3.278 -0.029 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.742 -4.188 1.006 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.334 -3.238 -0.378 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.510 -4.667 1.245 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.628 -4.135 0.427 1.00 0.40 N ATOM 0 H HIS A 26 7.396 -0.289 0.296 1.00 0.25 H new ATOM 0 HA HIS A 26 8.805 -2.526 1.307 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.472 -1.802 -1.309 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.422 -3.271 -1.192 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.594 -4.450 1.501 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.907 -2.615 -1.150 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.275 -5.394 2.009 1.00 0.36 H new ATOM 399 N THR A 27 10.303 -0.725 -1.019 1.00 0.63 N ATOM 400 CA THR A 27 11.541 -0.550 -1.762 1.00 0.86 C ATOM 401 C THR A 27 12.452 0.509 -1.138 1.00 1.02 C ATOM 402 O THR A 27 13.657 0.298 -0.991 1.00 1.20 O ATOM 403 CB THR A 27 11.232 -0.171 -3.221 1.00 1.16 C ATOM 404 OG1 THR A 27 10.105 0.718 -3.259 1.00 1.78 O ATOM 405 CG2 THR A 27 10.936 -1.409 -4.054 1.00 1.94 C ATOM 0 H THR A 27 9.591 -0.022 -1.216 1.00 0.63 H new ATOM 0 HA THR A 27 12.072 -1.501 -1.728 1.00 0.86 H new ATOM 0 HB THR A 27 12.107 0.325 -3.641 1.00 1.16 H new ATOM 0 HG1 THR A 27 9.910 0.960 -4.189 1.00 1.78 H new ATOM 0 HG21 THR A 27 10.721 -1.114 -5.081 1.00 1.94 H new ATOM 0 HG22 THR A 27 11.801 -2.072 -4.041 1.00 1.94 H new ATOM 0 HG23 THR A 27 10.074 -1.930 -3.638 1.00 1.94 H new ATOM 413 N ALA A 28 11.867 1.632 -0.746 1.00 1.23 N ATOM 414 CA ALA A 28 12.627 2.769 -0.247 1.00 1.60 C ATOM 415 C ALA A 28 13.002 2.595 1.221 1.00 2.16 C ATOM 416 O ALA A 28 12.466 3.271 2.099 1.00 2.81 O ATOM 417 CB ALA A 28 11.836 4.051 -0.447 1.00 2.17 C ATOM 0 H ALA A 28 10.858 1.780 -0.765 1.00 1.23 H new ATOM 0 HA ALA A 28 13.555 2.829 -0.816 1.00 1.60 H new ATOM 0 HB1 ALA A 28 12.412 4.896 -0.071 1.00 2.17 H new ATOM 0 HB2 ALA A 28 11.635 4.193 -1.509 1.00 2.17 H new ATOM 0 HB3 ALA A 28 10.893 3.985 0.095 1.00 2.17 H new ATOM 423 N GLN A 29 13.921 1.680 1.473 1.00 2.71 N ATOM 424 CA GLN A 29 14.436 1.443 2.810 1.00 3.78 C ATOM 425 C GLN A 29 15.654 0.538 2.730 1.00 4.53 C ATOM 426 O GLN A 29 15.472 -0.684 2.552 1.00 5.09 O ATOM 427 CB GLN A 29 13.374 0.811 3.711 1.00 4.25 C ATOM 428 CG GLN A 29 13.859 0.568 5.132 1.00 4.90 C ATOM 429 CD GLN A 29 12.864 -0.205 5.971 1.00 5.67 C ATOM 430 OE1 GLN A 29 12.785 -0.022 7.186 1.00 6.36 O ATOM 431 NE2 GLN A 29 12.106 -1.082 5.333 1.00 5.91 N ATOM 432 OXT GLN A 29 16.783 1.055 2.818 1.00 4.97 O ATOM 0 H GLN A 29 14.331 1.080 0.757 1.00 2.71 H new ATOM 0 HA GLN A 29 14.717 2.402 3.246 1.00 3.78 H new ATOM 0 HB2 GLN A 29 12.498 1.460 3.739 1.00 4.25 H new ATOM 0 HB3 GLN A 29 13.055 -0.136 3.276 1.00 4.25 H new ATOM 0 HG2 GLN A 29 14.802 0.021 5.100 1.00 4.90 H new ATOM 0 HG3 GLN A 29 14.062 1.526 5.610 1.00 4.90 H new ATOM 0 HE21 GLN A 29 12.204 -1.202 4.325 1.00 5.91 H new ATOM 0 HE22 GLN A 29 11.424 -1.638 5.849 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.723 -3.780 0.963 1.00 0.34 ZN