USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=6 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 -130:sc= -2.87 USER MOD Set 1.2: A 16 CYS SG : rot 173:sc= -0.945 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -4.01! X(o=-7.8!,f=-7.8) 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= 0.0125 USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= -0.0417 (180deg=-0.317) 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= -0.0335 X(o=-0.034,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.041 K(o=-0.041,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.226 -4.036 -3.834 1.00 0.00 N ATOM 82 CA LYS A 9 -9.879 -3.733 -3.365 1.00 0.00 C ATOM 83 C LYS A 9 -9.898 -3.289 -1.906 1.00 0.00 C ATOM 84 O LYS A 9 -10.178 -2.133 -1.587 1.00 0.00 O ATOM 85 CB LYS A 9 -9.249 -2.641 -4.233 1.00 0.00 C ATOM 86 CG LYS A 9 -9.187 -2.997 -5.708 1.00 0.00 C ATOM 87 CD LYS A 9 -9.172 -1.754 -6.582 1.00 0.00 C ATOM 88 CE LYS A 9 -8.936 -2.103 -8.043 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.485 -2.152 -8.375 1.00 0.00 N ATOM 0 HA LYS A 9 -9.281 -4.641 -3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.819 -1.720 -4.114 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.240 -2.440 -3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.294 -3.590 -5.903 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.045 -3.617 -5.970 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.120 -1.226 -6.482 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.391 -1.076 -6.238 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.392 -3.068 -8.264 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.429 -1.365 -8.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.367 -2.393 -9.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.055 -1.224 -8.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.019 -2.874 -7.789 1.00 0.00 H new ATOM 103 N PRO A 10 -9.591 -4.227 -0.997 1.00 0.00 N ATOM 104 CA PRO A 10 -9.564 -3.955 0.443 1.00 0.00 C ATOM 105 C PRO A 10 -8.402 -3.051 0.840 1.00 0.00 C ATOM 106 O PRO A 10 -8.283 -2.650 1.998 1.00 0.00 O ATOM 107 CB PRO A 10 -9.396 -5.344 1.063 1.00 0.00 C ATOM 108 CG PRO A 10 -8.732 -6.154 0.004 1.00 0.00 C ATOM 109 CD PRO A 10 -9.247 -5.625 -1.306 1.00 0.00 C ATOM 0 HA PRO A 10 -10.459 -3.430 0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.790 -5.303 1.968 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.359 -5.772 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.648 -6.060 0.063 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.967 -7.212 0.117 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.493 -5.689 -2.090 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.115 -6.185 -1.652 1.00 0.00 H new ATOM 117 N TYR A 11 -7.549 -2.732 -0.127 1.00 0.00 N ATOM 118 CA TYR A 11 -6.395 -1.877 0.123 1.00 0.00 C ATOM 119 C TYR A 11 -6.521 -0.558 -0.634 1.00 0.00 C ATOM 120 O TYR A 11 -6.942 -0.532 -1.790 1.00 0.00 O ATOM 121 CB TYR A 11 -5.106 -2.591 -0.286 1.00 0.00 C ATOM 122 CG TYR A 11 -4.958 -3.968 0.321 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.472 -5.089 -0.319 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.306 -4.148 1.535 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.340 -6.349 0.232 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.169 -5.404 2.092 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.688 -6.502 1.437 1.00 0.00 C ATOM 128 OH TYR A 11 -4.554 -7.755 1.990 1.00 0.00 O ATOM 0 H TYR A 11 -7.635 -3.053 -1.091 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.359 -1.661 1.191 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.077 -2.677 -1.372 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.253 -1.980 0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.983 -4.973 -1.263 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.900 -3.291 2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.746 -7.210 -0.279 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.658 -5.526 3.036 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.069 -7.688 2.839 1.00 0.00 H new ATOM 138 N GLU A 12 -6.151 0.534 0.027 1.00 0.00 N ATOM 139 CA GLU A 12 -6.223 1.857 -0.583 1.00 0.00 C ATOM 140 C GLU A 12 -4.999 2.692 -0.216 1.00 0.00 C ATOM 141 O GLU A 12 -4.471 2.587 0.891 1.00 0.00 O ATOM 142 CB GLU A 12 -7.498 2.579 -0.141 1.00 0.00 C ATOM 143 CG GLU A 12 -8.685 2.334 -1.057 1.00 0.00 C ATOM 144 CD GLU A 12 -9.386 1.022 -0.765 1.00 0.00 C ATOM 145 OE1 GLU A 12 -10.063 0.930 0.280 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.258 0.086 -1.583 1.00 0.00 O ATOM 0 H GLU A 12 -5.799 0.529 0.984 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.244 1.729 -1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.756 2.258 0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.301 3.650 -0.094 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.396 3.153 -0.951 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.347 2.338 -2.093 1.00 0.00 H new ATOM 153 N CYS A 13 -4.554 3.521 -1.154 1.00 0.00 N ATOM 154 CA CYS A 13 -3.392 4.374 -0.932 1.00 0.00 C ATOM 155 C CYS A 13 -3.760 5.580 -0.073 1.00 0.00 C ATOM 156 O CYS A 13 -4.619 6.382 -0.442 1.00 0.00 O ATOM 157 CB CYS A 13 -2.815 4.843 -2.270 1.00 0.00 C ATOM 158 SG CYS A 13 -1.120 5.500 -2.158 1.00 0.00 S ATOM 0 H CYS A 13 -4.980 3.620 -2.075 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.638 3.790 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.824 4.008 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.465 5.613 -2.684 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.061 6.653 -2.755 1.00 0.00 H new ATOM 163 N THR A 14 -3.102 5.704 1.076 1.00 0.00 N ATOM 164 CA THR A 14 -3.359 6.811 1.988 1.00 0.00 C ATOM 165 C THR A 14 -2.543 8.040 1.605 1.00 0.00 C ATOM 166 O THR A 14 -2.234 8.880 2.451 1.00 0.00 O ATOM 167 CB THR A 14 -3.033 6.426 3.444 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.749 5.795 3.509 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.093 5.489 4.006 1.00 0.00 C ATOM 0 H THR A 14 -2.387 5.051 1.397 1.00 0.00 H new ATOM 0 HA THR A 14 -4.421 7.045 1.910 1.00 0.00 H new ATOM 0 HB THR A 14 -3.020 7.337 4.043 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.549 5.555 4.438 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.842 5.231 5.035 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.064 5.983 3.983 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.133 4.582 3.404 1.00 0.00 H new ATOM 177 N ASP A 15 -2.197 8.139 0.327 1.00 0.00 N ATOM 178 CA ASP A 15 -1.418 9.268 -0.169 1.00 0.00 C ATOM 179 C ASP A 15 -2.185 10.026 -1.248 1.00 0.00 C ATOM 180 O ASP A 15 -2.159 11.256 -1.295 1.00 0.00 O ATOM 181 CB ASP A 15 -0.076 8.785 -0.723 1.00 0.00 C ATOM 182 CG ASP A 15 1.013 8.767 0.332 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.009 9.660 1.205 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.868 7.858 0.286 1.00 0.00 O ATOM 0 H ASP A 15 -2.443 7.451 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.235 9.946 0.665 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.196 7.783 -1.135 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.229 9.433 -1.545 1.00 0.00 H new ATOM 189 N CYS A 16 -2.865 9.283 -2.115 1.00 0.00 N ATOM 190 CA CYS A 16 -3.638 9.884 -3.196 1.00 0.00 C ATOM 191 C CYS A 16 -5.086 9.403 -3.161 1.00 0.00 C ATOM 192 O CYS A 16 -6.005 10.142 -3.509 1.00 0.00 O ATOM 193 CB CYS A 16 -3.010 9.546 -4.549 1.00 0.00 C ATOM 194 SG CYS A 16 -2.814 7.761 -4.853 1.00 0.00 S ATOM 0 H CYS A 16 -2.897 8.264 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.629 10.965 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.626 9.973 -5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.033 10.024 -4.613 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.416 7.570 -6.076 1.00 0.00 H new ATOM 199 N GLY A 17 -5.280 8.157 -2.737 1.00 0.00 N ATOM 200 CA GLY A 17 -6.618 7.599 -2.664 1.00 0.00 C ATOM 201 C GLY A 17 -6.827 6.464 -3.647 1.00 0.00 C ATOM 202 O GLY A 17 -7.962 6.122 -3.980 1.00 0.00 O ATOM 0 H GLY A 17 -4.535 7.525 -2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.803 7.238 -1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.347 8.385 -2.861 1.00 0.00 H new ATOM 206 N LYS A 18 -5.730 5.880 -4.116 1.00 0.00 N ATOM 207 CA LYS A 18 -5.796 4.777 -5.068 1.00 0.00 C ATOM 208 C LYS A 18 -6.268 3.497 -4.385 1.00 0.00 C ATOM 209 O LYS A 18 -6.477 3.470 -3.173 1.00 0.00 O ATOM 210 CB LYS A 18 -4.427 4.550 -5.713 1.00 0.00 C ATOM 211 CG LYS A 18 -4.212 5.354 -6.983 1.00 0.00 C ATOM 212 CD LYS A 18 -3.070 4.791 -7.813 1.00 0.00 C ATOM 213 CE LYS A 18 -3.513 3.584 -8.625 1.00 0.00 C ATOM 214 NZ LYS A 18 -4.470 3.961 -9.702 1.00 0.00 N ATOM 0 H LYS A 18 -4.783 6.152 -3.852 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.516 5.041 -5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.649 4.807 -4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.313 3.490 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.128 5.353 -7.574 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.999 6.392 -6.726 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.691 5.563 -8.483 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.247 4.507 -7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.640 3.103 -9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.979 2.853 -7.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.488 3.215 -10.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.421 4.074 -9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.169 4.857 -10.135 1.00 0.00 H new ATOM 228 N ALA A 19 -6.431 2.438 -5.172 1.00 0.00 N ATOM 229 CA ALA A 19 -6.873 1.155 -4.642 1.00 0.00 C ATOM 230 C ALA A 19 -6.083 0.005 -5.257 1.00 0.00 C ATOM 231 O ALA A 19 -5.558 0.122 -6.365 1.00 0.00 O ATOM 232 CB ALA A 19 -8.363 0.966 -4.891 1.00 0.00 C ATOM 0 H ALA A 19 -6.263 2.444 -6.178 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.691 1.152 -3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.680 0.003 -4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.918 1.765 -4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.559 0.995 -5.963 1.00 0.00 H new ATOM 238 N PHE A 20 -6.001 -1.106 -4.532 1.00 0.00 N ATOM 239 CA PHE A 20 -5.272 -2.276 -5.006 1.00 0.00 C ATOM 240 C PHE A 20 -5.826 -3.552 -4.379 1.00 0.00 C ATOM 241 O PHE A 20 -5.890 -3.680 -3.157 1.00 0.00 O ATOM 242 CB PHE A 20 -3.782 -2.142 -4.683 1.00 0.00 C ATOM 243 CG PHE A 20 -3.163 -0.886 -5.226 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.334 0.325 -4.575 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.409 -0.916 -6.389 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.765 1.482 -5.072 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.837 0.238 -6.890 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.016 1.439 -6.232 1.00 0.00 C ATOM 0 H PHE A 20 -6.431 -1.220 -3.614 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.398 -2.338 -6.087 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.649 -2.165 -3.601 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.251 -3.004 -5.088 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.919 0.365 -3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.267 -1.852 -6.909 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.906 2.419 -4.554 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.250 0.201 -7.796 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.572 2.342 -6.623 1.00 0.00 H new ATOM 258 N GLY A 21 -6.227 -4.495 -5.227 1.00 0.00 N ATOM 259 CA GLY A 21 -6.771 -5.749 -4.738 1.00 0.00 C ATOM 260 C GLY A 21 -5.776 -6.525 -3.899 1.00 0.00 C ATOM 261 O GLY A 21 -6.161 -7.376 -3.095 1.00 0.00 O ATOM 0 H GLY A 21 -6.185 -4.413 -6.243 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.663 -5.548 -4.145 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.083 -6.361 -5.585 1.00 0.00 H new ATOM 265 N LEU A 22 -4.493 -6.234 -4.085 1.00 0.00 N ATOM 266 CA LEU A 22 -3.439 -6.913 -3.339 1.00 0.00 C ATOM 267 C LEU A 22 -2.787 -5.967 -2.336 1.00 0.00 C ATOM 268 O LEU A 22 -2.987 -4.753 -2.389 1.00 0.00 O ATOM 269 CB LEU A 22 -2.383 -7.464 -4.298 1.00 0.00 C ATOM 270 CG LEU A 22 -2.609 -8.892 -4.798 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.355 -9.427 -5.470 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.030 -9.798 -3.650 1.00 0.00 C ATOM 0 H LEU A 22 -4.158 -5.533 -4.746 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.890 -7.740 -2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.326 -6.803 -5.163 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.414 -7.424 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.412 -8.876 -5.535 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.535 -10.444 -5.819 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.098 -8.792 -6.318 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.532 -9.429 -4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.187 -10.810 -4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.249 -9.809 -2.890 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.956 -9.425 -3.213 1.00 0.00 H new ATOM 284 N LYS A 23 -2.004 -6.531 -1.422 1.00 0.00 N ATOM 285 CA LYS A 23 -1.318 -5.739 -0.408 1.00 0.00 C ATOM 286 C LYS A 23 0.056 -5.296 -0.900 1.00 0.00 C ATOM 287 O LYS A 23 0.554 -4.239 -0.513 1.00 0.00 O ATOM 288 CB LYS A 23 -1.173 -6.544 0.885 1.00 0.00 C ATOM 289 CG LYS A 23 -0.287 -5.876 1.922 1.00 0.00 C ATOM 290 CD LYS A 23 -1.087 -4.959 2.833 1.00 0.00 C ATOM 291 CE LYS A 23 -0.177 -4.091 3.689 1.00 0.00 C ATOM 292 NZ LYS A 23 -0.853 -3.641 4.937 1.00 0.00 N ATOM 0 H LYS A 23 -1.829 -7.534 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.917 -4.850 -0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.162 -6.706 1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.763 -7.526 0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.213 -6.638 2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.492 -5.302 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.737 -4.324 2.231 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.732 -5.557 3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.723 -4.650 3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.141 -3.221 3.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.200 -3.052 5.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.698 -3.086 4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.134 -4.470 5.498 1.00 0.00 H new ATOM 306 N SER A 24 0.663 -6.111 -1.757 1.00 0.00 N ATOM 307 CA SER A 24 1.981 -5.804 -2.300 1.00 0.00 C ATOM 308 C SER A 24 1.877 -4.803 -3.447 1.00 0.00 C ATOM 309 O SER A 24 2.789 -4.010 -3.676 1.00 0.00 O ATOM 310 CB SER A 24 2.666 -7.083 -2.786 1.00 0.00 C ATOM 311 OG SER A 24 4.045 -6.863 -3.027 1.00 0.00 O ATOM 0 H SER A 24 0.263 -6.988 -2.090 1.00 0.00 H new ATOM 0 HA SER A 24 2.579 -5.359 -1.505 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.545 -7.870 -2.041 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.185 -7.432 -3.700 1.00 0.00 H new ATOM 0 HG SER A 24 4.460 -7.696 -3.335 1.00 0.00 H new ATOM 317 N GLN A 25 0.758 -4.847 -4.162 1.00 0.00 N ATOM 318 CA GLN A 25 0.534 -3.944 -5.285 1.00 0.00 C ATOM 319 C GLN A 25 0.452 -2.496 -4.812 1.00 0.00 C ATOM 320 O GLN A 25 0.848 -1.575 -5.527 1.00 0.00 O ATOM 321 CB GLN A 25 -0.750 -4.325 -6.024 1.00 0.00 C ATOM 322 CG GLN A 25 -0.569 -5.468 -7.010 1.00 0.00 C ATOM 323 CD GLN A 25 -1.526 -5.385 -8.183 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.198 -4.820 -9.227 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.717 -5.948 -8.017 1.00 0.00 N ATOM 0 H GLN A 25 -0.007 -5.498 -3.984 1.00 0.00 H new ATOM 0 HA GLN A 25 1.379 -4.036 -5.967 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.510 -4.603 -5.294 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.125 -3.452 -6.558 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.456 -5.463 -7.381 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.716 -6.416 -6.492 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.946 -6.406 -7.135 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.403 -5.923 -8.772 1.00 0.00 H new ATOM 334 N LEU A 26 -0.065 -2.303 -3.603 1.00 0.00 N ATOM 335 CA LEU A 26 -0.199 -0.966 -3.034 1.00 0.00 C ATOM 336 C LEU A 26 1.136 -0.470 -2.488 1.00 0.00 C ATOM 337 O LEU A 26 1.601 0.612 -2.846 1.00 0.00 O ATOM 338 CB LEU A 26 -1.249 -0.967 -1.922 1.00 0.00 C ATOM 339 CG LEU A 26 -1.279 0.271 -1.025 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.745 1.487 -1.810 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.177 0.035 0.180 1.00 0.00 C ATOM 0 H LEU A 26 -0.398 -3.054 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.519 -0.291 -3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.232 -1.084 -2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.083 -1.842 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.267 0.461 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.760 2.359 -1.156 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.062 1.668 -2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.748 1.307 -2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.186 0.927 0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.190 -0.181 -0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.799 -0.810 0.756 1.00 0.00 H new ATOM 353 N ILE A 27 1.748 -1.270 -1.621 1.00 0.00 N ATOM 354 CA ILE A 27 3.032 -0.914 -1.028 1.00 0.00 C ATOM 355 C ILE A 27 4.009 -0.420 -2.089 1.00 0.00 C ATOM 356 O ILE A 27 4.703 0.578 -1.892 1.00 0.00 O ATOM 357 CB ILE A 27 3.659 -2.108 -0.284 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.739 -2.572 0.847 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.029 -1.732 0.260 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.068 -3.955 1.364 1.00 0.00 C ATOM 0 H ILE A 27 1.376 -2.169 -1.314 1.00 0.00 H new ATOM 0 HA ILE A 27 2.839 -0.113 -0.314 1.00 0.00 H new ATOM 0 HB ILE A 27 3.783 -2.932 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.802 -1.861 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.708 -2.561 0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.460 -2.586 0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.682 -1.445 -0.564 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.929 -0.896 0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.376 -4.219 2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.977 -4.678 0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.088 -3.967 1.748 1.00 0.00 H new ATOM 372 N ILE A 28 4.057 -1.124 -3.215 1.00 0.00 N ATOM 373 CA ILE A 28 4.948 -0.756 -4.309 1.00 0.00 C ATOM 374 C ILE A 28 4.554 0.590 -4.909 1.00 0.00 C ATOM 375 O ILE A 28 5.408 1.359 -5.350 1.00 0.00 O ATOM 376 CB ILE A 28 4.945 -1.821 -5.420 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.476 -3.152 -4.882 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.777 -1.353 -6.605 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.204 -4.325 -5.798 1.00 0.00 C ATOM 0 H ILE A 28 3.489 -1.952 -3.394 1.00 0.00 H new ATOM 0 HA ILE A 28 5.951 -0.685 -3.889 1.00 0.00 H new ATOM 0 HB ILE A 28 3.919 -1.970 -5.757 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.551 -3.067 -4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.024 -3.348 -3.910 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.765 -2.117 -7.382 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.359 -0.427 -7.000 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.804 -1.179 -6.283 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.608 -5.235 -5.354 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.129 -4.436 -5.938 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.679 -4.151 -6.763 1.00 0.00 H new ATOM 391 N HIS A 29 3.254 0.868 -4.920 1.00 0.00 N ATOM 392 CA HIS A 29 2.746 2.123 -5.464 1.00 0.00 C ATOM 393 C HIS A 29 3.041 3.284 -4.519 1.00 0.00 C ATOM 394 O HIS A 29 3.486 4.348 -4.949 1.00 0.00 O ATOM 395 CB HIS A 29 1.240 2.023 -5.712 1.00 0.00 C ATOM 396 CG HIS A 29 0.557 3.353 -5.793 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.611 4.161 -6.909 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.201 4.015 -4.887 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.083 5.263 -6.687 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.586 5.199 -5.467 1.00 0.00 N ATOM 0 H HIS A 29 2.534 0.242 -4.559 1.00 0.00 H new ATOM 0 HA HIS A 29 3.252 2.311 -6.411 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.068 1.478 -6.641 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.786 1.439 -4.911 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.455 3.675 -3.894 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.216 6.077 -7.384 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.166 5.913 -5.027 1.00 0.00 H new ATOM 408 N GLN A 30 2.790 3.071 -3.231 1.00 0.00 N ATOM 409 CA GLN A 30 3.028 4.101 -2.227 1.00 0.00 C ATOM 410 C GLN A 30 4.452 4.639 -2.326 1.00 0.00 C ATOM 411 O GLN A 30 4.759 5.709 -1.800 1.00 0.00 O ATOM 412 CB GLN A 30 2.778 3.543 -0.824 1.00 0.00 C ATOM 413 CG GLN A 30 1.308 3.309 -0.516 1.00 0.00 C ATOM 414 CD GLN A 30 1.065 2.960 0.939 1.00 0.00 C ATOM 415 OE1 GLN A 30 1.995 2.623 1.672 1.00 0.00 O ATOM 416 NE2 GLN A 30 -0.190 3.039 1.365 1.00 0.00 N ATOM 0 H GLN A 30 2.422 2.195 -2.859 1.00 0.00 H new ATOM 0 HA GLN A 30 2.335 4.921 -2.413 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.318 2.602 -0.714 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.189 4.234 -0.088 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.740 4.204 -0.771 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.932 2.503 -1.147 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.930 3.323 0.723 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.414 2.816 2.335 1.00 0.00 H new ATOM 425 N ARG A 31 5.316 3.891 -3.002 1.00 0.00 N ATOM 426 CA ARG A 31 6.708 4.292 -3.169 1.00 0.00 C ATOM 427 C ARG A 31 6.811 5.560 -4.012 1.00 0.00 C ATOM 428 O ARG A 31 7.478 6.522 -3.629 1.00 0.00 O ATOM 429 CB ARG A 31 7.512 3.166 -3.822 1.00 0.00 C ATOM 430 CG ARG A 31 7.440 1.850 -3.066 1.00 0.00 C ATOM 431 CD ARG A 31 8.211 0.753 -3.783 1.00 0.00 C ATOM 432 NE ARG A 31 8.077 0.848 -5.234 1.00 0.00 N ATOM 433 CZ ARG A 31 8.850 1.615 -5.995 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.807 2.349 -5.445 1.00 0.00 N ATOM 435 NH2 ARG A 31 8.666 1.649 -7.309 1.00 0.00 N ATOM 0 H ARG A 31 5.077 3.003 -3.444 1.00 0.00 H new ATOM 0 HA ARG A 31 7.121 4.498 -2.181 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.147 3.012 -4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.555 3.474 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.843 1.983 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.398 1.550 -2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.265 0.814 -3.512 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.852 -0.220 -3.449 1.00 0.00 H new ATOM 0 HE ARG A 31 7.350 0.295 -5.688 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.951 2.326 -4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.399 2.937 -6.031 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.930 1.086 -7.736 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.260 2.238 -7.892 1.00 0.00 H new