USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 13 CYS SG : rot 127:sc= -1.05 USER MOD Set 1.2: A 16 CYS SG : rot -52:sc= -1.96 USER MOD Set 1.3: A 18 LYS NZ :NH3+ -113:sc= -0.0151 (180deg=-0.74) USER MOD Set 1.4: A 29 HIS :FLIP no HD1:sc= -1.59 F(o=-6.8,f=-4.6) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.307 -3.834 -3.938 1.00 0.00 N ATOM 82 CA LYS A 9 -9.954 -3.569 -3.464 1.00 0.00 C ATOM 83 C LYS A 9 -9.964 -3.146 -1.999 1.00 0.00 C ATOM 84 O LYS A 9 -10.225 -1.990 -1.664 1.00 0.00 O ATOM 85 CB LYS A 9 -9.297 -2.481 -4.317 1.00 0.00 C ATOM 86 CG LYS A 9 -9.160 -2.857 -5.782 1.00 0.00 C ATOM 87 CD LYS A 9 -9.083 -1.624 -6.668 1.00 0.00 C ATOM 88 CE LYS A 9 -9.295 -1.977 -8.133 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.031 -0.816 -9.026 1.00 0.00 N ATOM 0 HA LYS A 9 -9.377 -4.490 -3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.884 -1.566 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.309 -2.261 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.265 -3.463 -5.921 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.010 -3.470 -6.083 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.836 -0.901 -6.354 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.111 -1.146 -6.545 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.638 -2.803 -8.407 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.318 -2.322 -8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.186 -1.097 -10.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.675 -0.037 -8.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.047 -0.502 -8.906 1.00 0.00 H new ATOM 103 N PRO A 10 -9.671 -4.101 -1.104 1.00 0.00 N ATOM 104 CA PRO A 10 -9.638 -3.849 0.340 1.00 0.00 C ATOM 105 C PRO A 10 -8.461 -2.970 0.748 1.00 0.00 C ATOM 106 O PRO A 10 -8.360 -2.546 1.899 1.00 0.00 O ATOM 107 CB PRO A 10 -9.492 -5.250 0.940 1.00 0.00 C ATOM 108 CG PRO A 10 -8.842 -6.056 -0.131 1.00 0.00 C ATOM 109 CD PRO A 10 -9.350 -5.500 -1.433 1.00 0.00 C ATOM 0 HA PRO A 10 -10.524 -3.314 0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.885 -5.232 1.845 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.461 -5.666 1.215 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.756 -5.981 -0.072 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.094 -7.112 -0.032 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.598 -5.566 -2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.228 -6.041 -1.786 1.00 0.00 H new ATOM 117 N TYR A 11 -7.574 -2.698 -0.203 1.00 0.00 N ATOM 118 CA TYR A 11 -6.403 -1.870 0.059 1.00 0.00 C ATOM 119 C TYR A 11 -6.485 -0.553 -0.706 1.00 0.00 C ATOM 120 O TYR A 11 -6.786 -0.533 -1.899 1.00 0.00 O ATOM 121 CB TYR A 11 -5.126 -2.618 -0.329 1.00 0.00 C ATOM 122 CG TYR A 11 -5.031 -4.004 0.269 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.553 -5.106 -0.398 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.421 -4.212 1.499 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.470 -6.374 0.145 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.331 -5.476 2.048 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.858 -6.554 1.367 1.00 0.00 C ATOM 128 OH TYR A 11 -4.772 -7.815 1.912 1.00 0.00 O ATOM 0 H TYR A 11 -7.644 -3.039 -1.162 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.378 -1.649 1.126 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.076 -2.696 -1.415 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.262 -2.034 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.031 -4.969 -1.357 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.010 -3.370 2.036 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.882 -7.220 -0.385 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.851 -5.620 3.005 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.311 -7.767 2.775 1.00 0.00 H new ATOM 138 N GLU A 12 -6.215 0.547 -0.009 1.00 0.00 N ATOM 139 CA GLU A 12 -6.259 1.869 -0.622 1.00 0.00 C ATOM 140 C GLU A 12 -5.054 2.705 -0.200 1.00 0.00 C ATOM 141 O GLU A 12 -4.568 2.590 0.926 1.00 0.00 O ATOM 142 CB GLU A 12 -7.553 2.590 -0.238 1.00 0.00 C ATOM 143 CG GLU A 12 -8.699 2.338 -1.203 1.00 0.00 C ATOM 144 CD GLU A 12 -9.400 1.018 -0.946 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.370 0.546 0.210 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.978 0.458 -1.900 1.00 0.00 O ATOM 0 H GLU A 12 -5.964 0.548 0.980 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.230 1.741 -1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.853 2.273 0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.361 3.662 -0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.422 3.150 -1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.318 2.350 -2.224 1.00 0.00 H new ATOM 153 N CYS A 13 -4.576 3.544 -1.112 1.00 0.00 N ATOM 154 CA CYS A 13 -3.427 4.399 -0.837 1.00 0.00 C ATOM 155 C CYS A 13 -3.839 5.618 -0.016 1.00 0.00 C ATOM 156 O CYS A 13 -4.720 6.380 -0.415 1.00 0.00 O ATOM 157 CB CYS A 13 -2.775 4.849 -2.146 1.00 0.00 C ATOM 158 SG CYS A 13 -1.137 5.619 -1.934 1.00 0.00 S ATOM 0 H CYS A 13 -4.966 3.650 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.706 3.821 -0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.677 3.987 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.436 5.558 -2.644 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.276 5.029 -2.709 1.00 0.00 H new ATOM 163 N THR A 14 -3.196 5.795 1.134 1.00 0.00 N ATOM 164 CA THR A 14 -3.496 6.919 2.012 1.00 0.00 C ATOM 165 C THR A 14 -2.659 8.140 1.648 1.00 0.00 C ATOM 166 O THR A 14 -2.398 9.000 2.489 1.00 0.00 O ATOM 167 CB THR A 14 -3.246 6.561 3.489 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.872 6.204 3.680 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.139 5.410 3.926 1.00 0.00 C ATOM 0 H THR A 14 -2.464 5.174 1.479 1.00 0.00 H new ATOM 0 HA THR A 14 -4.552 7.152 1.876 1.00 0.00 H new ATOM 0 HB THR A 14 -3.483 7.434 4.097 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.720 5.979 4.622 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.944 5.175 4.972 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.184 5.695 3.806 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.929 4.534 3.313 1.00 0.00 H new ATOM 177 N ASP A 15 -2.239 8.209 0.389 1.00 0.00 N ATOM 178 CA ASP A 15 -1.432 9.327 -0.087 1.00 0.00 C ATOM 179 C ASP A 15 -2.144 10.070 -1.213 1.00 0.00 C ATOM 180 O ASP A 15 -2.067 11.295 -1.308 1.00 0.00 O ATOM 181 CB ASP A 15 -0.069 8.829 -0.570 1.00 0.00 C ATOM 182 CG ASP A 15 0.969 8.821 0.536 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.873 7.959 1.433 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.877 9.679 0.504 1.00 0.00 O ATOM 0 H ASP A 15 -2.444 7.505 -0.320 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.285 10.017 0.743 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.175 7.822 -0.972 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.278 9.463 -1.386 1.00 0.00 H new ATOM 189 N CYS A 16 -2.835 9.321 -2.066 1.00 0.00 N ATOM 190 CA CYS A 16 -3.559 9.908 -3.187 1.00 0.00 C ATOM 191 C CYS A 16 -5.016 9.455 -3.189 1.00 0.00 C ATOM 192 O CYS A 16 -5.915 10.223 -3.533 1.00 0.00 O ATOM 193 CB CYS A 16 -2.892 9.523 -4.509 1.00 0.00 C ATOM 194 SG CYS A 16 -2.839 7.729 -4.821 1.00 0.00 S ATOM 0 H CYS A 16 -2.909 8.306 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.534 10.992 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.425 10.008 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.874 9.912 -4.517 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.320 7.125 -3.793 1.00 0.00 H new ATOM 199 N GLY A 17 -5.243 8.203 -2.803 1.00 0.00 N ATOM 200 CA GLY A 17 -6.592 7.670 -2.768 1.00 0.00 C ATOM 201 C GLY A 17 -6.790 6.530 -3.746 1.00 0.00 C ATOM 202 O GLY A 17 -7.918 6.222 -4.132 1.00 0.00 O ATOM 0 H GLY A 17 -4.516 7.548 -2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.816 7.322 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.300 8.467 -2.995 1.00 0.00 H new ATOM 206 N LYS A 18 -5.692 5.901 -4.150 1.00 0.00 N ATOM 207 CA LYS A 18 -5.749 4.787 -5.090 1.00 0.00 C ATOM 208 C LYS A 18 -6.207 3.510 -4.393 1.00 0.00 C ATOM 209 O LYS A 18 -6.363 3.479 -3.173 1.00 0.00 O ATOM 210 CB LYS A 18 -4.378 4.566 -5.733 1.00 0.00 C ATOM 211 CG LYS A 18 -4.449 3.940 -7.115 1.00 0.00 C ATOM 212 CD LYS A 18 -3.161 4.154 -7.892 1.00 0.00 C ATOM 213 CE LYS A 18 -3.205 5.441 -8.701 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.682 6.601 -7.927 1.00 0.00 N ATOM 0 H LYS A 18 -4.751 6.144 -3.841 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.472 5.035 -5.867 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.860 5.523 -5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.780 3.926 -5.084 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.645 2.872 -7.022 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.284 4.370 -7.668 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.319 4.186 -7.201 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.993 3.309 -8.560 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.619 5.318 -9.611 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.231 5.642 -9.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.457 7.268 -7.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.283 6.266 -7.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.941 7.080 -8.478 1.00 0.00 H new ATOM 228 N ALA A 19 -6.420 2.458 -5.176 1.00 0.00 N ATOM 229 CA ALA A 19 -6.857 1.177 -4.634 1.00 0.00 C ATOM 230 C ALA A 19 -6.089 0.022 -5.267 1.00 0.00 C ATOM 231 O ALA A 19 -5.557 0.148 -6.371 1.00 0.00 O ATOM 232 CB ALA A 19 -8.353 0.998 -4.845 1.00 0.00 C ATOM 0 H ALA A 19 -6.297 2.467 -6.189 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.649 1.173 -3.564 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.666 0.037 -4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.890 1.800 -4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.576 1.028 -5.911 1.00 0.00 H new ATOM 238 N PHE A 20 -6.033 -1.103 -4.562 1.00 0.00 N ATOM 239 CA PHE A 20 -5.328 -2.280 -5.055 1.00 0.00 C ATOM 240 C PHE A 20 -5.895 -3.553 -4.433 1.00 0.00 C ATOM 241 O PHE A 20 -6.007 -3.665 -3.213 1.00 0.00 O ATOM 242 CB PHE A 20 -3.833 -2.171 -4.748 1.00 0.00 C ATOM 243 CG PHE A 20 -3.203 -0.915 -5.277 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.249 0.261 -4.545 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.564 -0.909 -6.506 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.670 1.419 -5.028 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.983 0.246 -6.995 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.037 1.411 -6.255 1.00 0.00 C ATOM 0 H PHE A 20 -6.468 -1.224 -3.647 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.467 -2.331 -6.135 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.688 -2.214 -3.669 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.319 -3.033 -5.173 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.744 0.272 -3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.519 -1.817 -7.089 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.713 2.328 -4.447 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.487 0.237 -7.955 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.585 2.315 -6.636 1.00 0.00 H new ATOM 258 N GLY A 21 -6.252 -4.512 -5.283 1.00 0.00 N ATOM 259 CA GLY A 21 -6.803 -5.764 -4.799 1.00 0.00 C ATOM 260 C GLY A 21 -5.805 -6.560 -3.981 1.00 0.00 C ATOM 261 O GLY A 21 -6.188 -7.413 -3.179 1.00 0.00 O ATOM 0 H GLY A 21 -6.169 -4.444 -6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.684 -5.559 -4.191 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.133 -6.364 -5.647 1.00 0.00 H new ATOM 265 N LEU A 22 -4.522 -6.283 -4.184 1.00 0.00 N ATOM 266 CA LEU A 22 -3.465 -6.981 -3.460 1.00 0.00 C ATOM 267 C LEU A 22 -2.813 -6.063 -2.431 1.00 0.00 C ATOM 268 O LEU A 22 -2.971 -4.843 -2.482 1.00 0.00 O ATOM 269 CB LEU A 22 -2.409 -7.502 -4.437 1.00 0.00 C ATOM 270 CG LEU A 22 -2.637 -8.912 -4.982 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.386 -9.423 -5.680 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.049 -9.856 -3.863 1.00 0.00 C ATOM 0 H LEU A 22 -4.188 -5.580 -4.844 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.913 -7.825 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.351 -6.813 -5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.439 -7.479 -3.939 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.445 -8.872 -5.712 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.567 -10.428 -6.061 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.135 -8.760 -6.508 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.558 -9.448 -4.971 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.207 -10.855 -4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.263 -9.891 -3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.973 -9.499 -3.408 1.00 0.00 H new ATOM 284 N LYS A 23 -2.079 -6.658 -1.497 1.00 0.00 N ATOM 285 CA LYS A 23 -1.399 -5.895 -0.456 1.00 0.00 C ATOM 286 C LYS A 23 -0.013 -5.459 -0.919 1.00 0.00 C ATOM 287 O LYS A 23 0.509 -4.438 -0.471 1.00 0.00 O ATOM 288 CB LYS A 23 -1.283 -6.729 0.822 1.00 0.00 C ATOM 289 CG LYS A 23 -0.483 -6.050 1.920 1.00 0.00 C ATOM 290 CD LYS A 23 -1.360 -5.150 2.775 1.00 0.00 C ATOM 291 CE LYS A 23 -0.532 -4.134 3.546 1.00 0.00 C ATOM 292 NZ LYS A 23 -1.284 -3.566 4.699 1.00 0.00 N ATOM 0 H LYS A 23 -1.939 -7.667 -1.439 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.990 -5.003 -0.248 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.283 -6.948 1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.816 -7.684 0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.013 -6.806 2.549 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.320 -5.461 1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.077 -4.630 2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.935 -5.758 3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.381 -4.608 3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.230 -3.328 2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.685 -2.878 5.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.143 -3.092 4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.550 -4.331 5.351 1.00 0.00 H new ATOM 306 N SER A 24 0.578 -6.239 -1.819 1.00 0.00 N ATOM 307 CA SER A 24 1.905 -5.934 -2.341 1.00 0.00 C ATOM 308 C SER A 24 1.826 -4.890 -3.451 1.00 0.00 C ATOM 309 O SER A 24 2.760 -4.115 -3.656 1.00 0.00 O ATOM 310 CB SER A 24 2.574 -7.205 -2.867 1.00 0.00 C ATOM 311 OG SER A 24 3.925 -6.962 -3.220 1.00 0.00 O ATOM 0 H SER A 24 0.159 -7.087 -2.202 1.00 0.00 H new ATOM 0 HA SER A 24 2.504 -5.527 -1.526 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.528 -7.985 -2.107 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.029 -7.574 -3.736 1.00 0.00 H new ATOM 0 HG SER A 24 4.330 -7.790 -3.552 1.00 0.00 H new ATOM 317 N GLN A 25 0.704 -4.878 -4.164 1.00 0.00 N ATOM 318 CA GLN A 25 0.503 -3.931 -5.254 1.00 0.00 C ATOM 319 C GLN A 25 0.443 -2.500 -4.728 1.00 0.00 C ATOM 320 O GLN A 25 0.837 -1.558 -5.416 1.00 0.00 O ATOM 321 CB GLN A 25 -0.783 -4.262 -6.014 1.00 0.00 C ATOM 322 CG GLN A 25 -0.608 -5.351 -7.060 1.00 0.00 C ATOM 323 CD GLN A 25 -1.560 -5.196 -8.229 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.571 -4.165 -8.903 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.367 -6.221 -8.476 1.00 0.00 N ATOM 0 H GLN A 25 -0.079 -5.513 -4.006 1.00 0.00 H new ATOM 0 HA GLN A 25 1.351 -4.013 -5.934 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.546 -4.574 -5.301 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.151 -3.358 -6.500 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.418 -5.335 -7.427 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.765 -6.324 -6.595 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.324 -7.056 -7.892 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.030 -6.173 -9.250 1.00 0.00 H new ATOM 334 N LEU A 26 -0.053 -2.345 -3.505 1.00 0.00 N ATOM 335 CA LEU A 26 -0.165 -1.029 -2.887 1.00 0.00 C ATOM 336 C LEU A 26 1.180 -0.572 -2.331 1.00 0.00 C ATOM 337 O LEU A 26 1.626 0.544 -2.599 1.00 0.00 O ATOM 338 CB LEU A 26 -1.209 -1.056 -1.769 1.00 0.00 C ATOM 339 CG LEU A 26 -1.233 0.161 -0.843 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.625 1.411 -1.616 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.188 -0.072 0.318 1.00 0.00 C ATOM 0 H LEU A 26 -0.384 -3.114 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.480 -0.321 -3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.195 -1.162 -2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.040 -1.946 -1.162 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.231 0.307 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.637 2.267 -0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.903 1.587 -2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.617 1.276 -2.048 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.193 0.804 0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.193 -0.244 -0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.863 -0.943 0.887 1.00 0.00 H new ATOM 353 N ILE A 27 1.821 -1.442 -1.559 1.00 0.00 N ATOM 354 CA ILE A 27 3.117 -1.129 -0.969 1.00 0.00 C ATOM 355 C ILE A 27 4.085 -0.597 -2.019 1.00 0.00 C ATOM 356 O ILE A 27 4.785 0.390 -1.790 1.00 0.00 O ATOM 357 CB ILE A 27 3.740 -2.364 -0.291 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.800 -2.910 0.786 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.093 -2.012 0.309 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.082 -4.349 1.160 1.00 0.00 C ATOM 0 H ILE A 27 1.465 -2.369 -1.327 1.00 0.00 H new ATOM 0 HA ILE A 27 2.943 -0.360 -0.216 1.00 0.00 H new ATOM 0 HB ILE A 27 3.888 -3.138 -1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.882 -2.288 1.678 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.771 -2.829 0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.521 -2.895 0.785 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.761 -1.665 -0.479 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.968 -1.224 1.052 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.378 -4.670 1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.972 -4.982 0.280 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.099 -4.433 1.542 1.00 0.00 H new ATOM 372 N ILE A 28 4.119 -1.256 -3.173 1.00 0.00 N ATOM 373 CA ILE A 28 5.000 -0.847 -4.260 1.00 0.00 C ATOM 374 C ILE A 28 4.577 0.501 -4.832 1.00 0.00 C ATOM 375 O ILE A 28 5.411 1.281 -5.295 1.00 0.00 O ATOM 376 CB ILE A 28 5.017 -1.890 -5.393 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.513 -3.239 -4.867 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.890 -1.410 -6.542 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.168 -4.403 -5.769 1.00 0.00 C ATOM 0 H ILE A 28 3.547 -2.075 -3.379 1.00 0.00 H new ATOM 0 HA ILE A 28 6.002 -0.763 -3.840 1.00 0.00 H new ATOM 0 HB ILE A 28 4.000 -2.018 -5.764 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.595 -3.195 -4.741 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.084 -3.415 -3.880 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.892 -2.158 -7.335 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.496 -0.471 -6.930 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.909 -1.257 -6.186 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.550 -5.326 -5.334 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.085 -4.473 -5.875 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.619 -4.250 -6.749 1.00 0.00 H new ATOM 391 N HIS A 29 3.276 0.772 -4.796 1.00 0.00 N ATOM 392 CA HIS A 29 2.742 2.029 -5.309 1.00 0.00 C ATOM 393 C HIS A 29 3.141 3.196 -4.411 1.00 0.00 C ATOM 394 O HIS A 29 3.544 4.253 -4.895 1.00 0.00 O ATOM 395 CB HIS A 29 1.219 1.953 -5.419 1.00 0.00 C ATOM 396 CG HIS A 29 0.558 3.293 -5.521 1.00 0.00 C ATOM 397 ND1 HIS A 29 -0.046 4.056 -4.580 1.00 0.00 N flip ATOM 398 CD2 HIS A 29 0.465 3.998 -6.702 1.00 0.00 C flip ATOM 399 CE1 HIS A 29 -0.487 5.197 -5.202 1.00 0.00 C flip ATOM 400 NE2 HIS A 29 -0.166 5.138 -6.482 1.00 0.00 N flip ATOM 0 H HIS A 29 2.572 0.138 -4.417 1.00 0.00 H new ATOM 0 HA HIS A 29 3.163 2.196 -6.300 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.955 1.360 -6.294 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.826 1.428 -4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.848 3.670 -7.657 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.011 6.011 -4.723 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.370 5.851 -7.182 1.00 0.00 H new ATOM 408 N GLN A 30 3.025 2.995 -3.102 1.00 0.00 N ATOM 409 CA GLN A 30 3.373 4.032 -2.138 1.00 0.00 C ATOM 410 C GLN A 30 4.792 4.541 -2.373 1.00 0.00 C ATOM 411 O GLN A 30 5.154 5.629 -1.924 1.00 0.00 O ATOM 412 CB GLN A 30 3.241 3.496 -0.711 1.00 0.00 C ATOM 413 CG GLN A 30 1.804 3.413 -0.223 1.00 0.00 C ATOM 414 CD GLN A 30 1.707 3.061 1.248 1.00 0.00 C ATOM 415 OE1 GLN A 30 1.147 1.893 1.542 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 2.130 3.830 2.112 1.00 0.00 N flip ATOM 0 H GLN A 30 2.693 2.125 -2.685 1.00 0.00 H new ATOM 0 HA GLN A 30 2.682 4.864 -2.272 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.691 2.504 -0.661 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.808 4.138 -0.037 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.309 4.368 -0.397 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.268 2.665 -0.808 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.553 4.718 1.842 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.057 3.579 3.098 1.00 0.00 H new ATOM 425 N ARG A 31 5.590 3.747 -3.078 1.00 0.00 N ATOM 426 CA ARG A 31 6.970 4.116 -3.372 1.00 0.00 C ATOM 427 C ARG A 31 7.027 5.419 -4.164 1.00 0.00 C ATOM 428 O ARG A 31 7.962 6.207 -4.019 1.00 0.00 O ATOM 429 CB ARG A 31 7.664 3.000 -4.155 1.00 0.00 C ATOM 430 CG ARG A 31 7.689 1.668 -3.423 1.00 0.00 C ATOM 431 CD ARG A 31 8.743 0.736 -4.000 1.00 0.00 C ATOM 432 NE ARG A 31 10.089 1.094 -3.562 1.00 0.00 N ATOM 433 CZ ARG A 31 11.163 0.352 -3.808 1.00 0.00 C ATOM 434 NH1 ARG A 31 11.049 -0.782 -4.484 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.355 0.746 -3.377 1.00 0.00 N ATOM 0 H ARG A 31 5.305 2.844 -3.457 1.00 0.00 H new ATOM 0 HA ARG A 31 7.490 4.263 -2.425 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.158 2.870 -5.112 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.688 3.304 -4.374 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.890 1.837 -2.365 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.709 1.196 -3.490 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.525 -0.289 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.696 0.766 -5.089 1.00 0.00 H new ATOM 0 HE ARG A 31 10.211 1.961 -3.039 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.135 -1.087 -4.817 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.876 -1.349 -4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.446 1.619 -2.857 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.180 0.176 -3.566 1.00 0.00 H new