USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 192 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 24 THR OG1 : rot 123:sc= 0.00273 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.0149 USER MOD Set 2.1: A 15 CYS SG : rot -129:sc= -0.445 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= -0.519 USER MOD Set 2.3: A 31 HIS : no HD1:sc= 0.572 K(o=-0.34,f=-5.2) USER MOD Set 2.4: A 35 HIS : no HD1:sc= 0.0521 K(o=-0.34,f=-2.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= -0.0465 (180deg=-0.371) USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= -0.563 (180deg=-0.569) USER MOD Single : A 27 SER OG : rot 100:sc= 0.256 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.213 -8.175 -13.002 1.00 0.00 N ATOM 129 CA PRO A 12 -6.746 -7.120 -13.869 1.00 0.00 C ATOM 130 C PRO A 12 -5.962 -5.818 -13.745 1.00 0.00 C ATOM 131 O PRO A 12 -6.223 -4.854 -14.465 1.00 0.00 O ATOM 132 CB PRO A 12 -8.177 -6.932 -13.361 1.00 0.00 C ATOM 133 CG PRO A 12 -8.138 -7.384 -11.942 1.00 0.00 C ATOM 134 CD PRO A 12 -7.123 -8.492 -11.888 1.00 0.00 C ATOM 0 HA PRO A 12 -6.686 -7.390 -14.923 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.490 -5.891 -13.436 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.885 -7.521 -13.945 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.858 -6.565 -11.279 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.117 -7.736 -11.617 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.598 -8.510 -10.933 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.588 -9.470 -12.015 1.00 0.00 H new ATOM 142 N TYR A 13 -5.000 -5.797 -12.829 1.00 0.00 N ATOM 143 CA TYR A 13 -4.179 -4.612 -12.610 1.00 0.00 C ATOM 144 C TYR A 13 -2.729 -4.997 -12.335 1.00 0.00 C ATOM 145 O TYR A 13 -2.418 -5.585 -11.299 1.00 0.00 O ATOM 146 CB TYR A 13 -4.731 -3.791 -11.443 1.00 0.00 C ATOM 147 CG TYR A 13 -6.191 -3.429 -11.595 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.592 -2.431 -12.475 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.170 -4.086 -10.860 1.00 0.00 C ATOM 150 CE1 TYR A 13 -7.925 -2.097 -12.616 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.506 -3.759 -10.996 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.878 -2.763 -11.874 1.00 0.00 C ATOM 153 OH TYR A 13 -10.207 -2.434 -12.013 1.00 0.00 O ATOM 0 H TYR A 13 -4.770 -6.587 -12.226 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.210 -4.008 -13.517 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.599 -4.354 -10.519 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.147 -2.876 -11.345 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.849 -1.908 -13.058 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.882 -4.866 -10.170 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.219 -1.318 -13.304 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.254 -4.281 -10.418 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.747 -2.997 -11.420 1.00 0.00 H new ATOM 163 N GLU A 14 -1.846 -4.660 -13.270 1.00 0.00 N ATOM 164 CA GLU A 14 -0.428 -4.971 -13.128 1.00 0.00 C ATOM 165 C GLU A 14 0.431 -3.750 -13.444 1.00 0.00 C ATOM 166 O GLU A 14 0.181 -3.035 -14.415 1.00 0.00 O ATOM 167 CB GLU A 14 -0.043 -6.131 -14.048 1.00 0.00 C ATOM 168 CG GLU A 14 -0.231 -7.499 -13.414 1.00 0.00 C ATOM 169 CD GLU A 14 -0.198 -8.623 -14.431 1.00 0.00 C ATOM 170 OE1 GLU A 14 0.823 -8.756 -15.137 1.00 0.00 O ATOM 171 OE2 GLU A 14 -1.195 -9.370 -14.521 1.00 0.00 O ATOM 0 H GLU A 14 -2.087 -4.172 -14.133 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.248 -5.262 -12.093 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.641 -6.076 -14.958 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.000 -6.018 -14.345 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.551 -7.662 -12.672 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.183 -7.522 -12.884 1.00 0.00 H new ATOM 178 N CYS A 15 1.444 -3.517 -12.617 1.00 0.00 N ATOM 179 CA CYS A 15 2.340 -2.382 -12.805 1.00 0.00 C ATOM 180 C CYS A 15 3.423 -2.709 -13.830 1.00 0.00 C ATOM 181 O CYS A 15 4.091 -3.740 -13.734 1.00 0.00 O ATOM 182 CB CYS A 15 2.984 -1.987 -11.475 1.00 0.00 C ATOM 183 SG CYS A 15 4.351 -0.793 -11.635 1.00 0.00 S ATOM 0 H CYS A 15 1.665 -4.099 -11.809 1.00 0.00 H new ATOM 0 HA CYS A 15 1.751 -1.544 -13.178 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.219 -1.562 -10.825 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.357 -2.886 -10.983 1.00 0.00 H new ATOM 0 HG CYS A 15 5.391 -1.236 -10.993 1.00 0.00 H new ATOM 188 N ILE A 16 3.591 -1.826 -14.807 1.00 0.00 N ATOM 189 CA ILE A 16 4.594 -2.019 -15.848 1.00 0.00 C ATOM 190 C ILE A 16 5.913 -1.354 -15.471 1.00 0.00 C ATOM 191 O ILE A 16 6.985 -1.821 -15.854 1.00 0.00 O ATOM 192 CB ILE A 16 4.117 -1.458 -17.200 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.159 -1.731 -18.287 1.00 0.00 C ATOM 194 CG2 ILE A 16 3.840 0.034 -17.087 1.00 0.00 C ATOM 195 CD1 ILE A 16 4.613 -1.613 -19.692 1.00 0.00 C ATOM 0 H ILE A 16 3.046 -0.969 -14.900 1.00 0.00 H new ATOM 0 HA ILE A 16 4.747 -3.094 -15.944 1.00 0.00 H new ATOM 0 HB ILE A 16 3.190 -1.960 -17.478 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.987 -1.033 -18.168 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.564 -2.733 -18.147 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.504 0.416 -18.051 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.066 0.205 -16.339 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.752 0.552 -16.790 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.407 -1.820 -20.409 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.804 -2.330 -19.829 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.234 -0.604 -19.851 1.00 0.00 H new ATOM 207 N GLU A 17 5.825 -0.263 -14.716 1.00 0.00 N ATOM 208 CA GLU A 17 7.013 0.465 -14.287 1.00 0.00 C ATOM 209 C GLU A 17 8.079 -0.493 -13.762 1.00 0.00 C ATOM 210 O GLU A 17 9.198 -0.537 -14.275 1.00 0.00 O ATOM 211 CB GLU A 17 6.651 1.484 -13.204 1.00 0.00 C ATOM 212 CG GLU A 17 5.790 2.629 -13.711 1.00 0.00 C ATOM 213 CD GLU A 17 6.340 3.257 -14.976 1.00 0.00 C ATOM 214 OE1 GLU A 17 7.570 3.197 -15.183 1.00 0.00 O ATOM 215 OE2 GLU A 17 5.540 3.810 -15.760 1.00 0.00 O ATOM 0 H GLU A 17 4.945 0.135 -14.389 1.00 0.00 H new ATOM 0 HA GLU A 17 7.416 0.992 -15.152 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.124 0.973 -12.398 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.568 1.891 -12.778 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.781 2.263 -13.901 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.712 3.391 -12.936 1.00 0.00 H new ATOM 222 N CYS A 18 7.724 -1.260 -12.737 1.00 0.00 N ATOM 223 CA CYS A 18 8.648 -2.217 -12.140 1.00 0.00 C ATOM 224 C CYS A 18 8.211 -3.649 -12.434 1.00 0.00 C ATOM 225 O CYS A 18 9.026 -4.496 -12.796 1.00 0.00 O ATOM 226 CB CYS A 18 8.736 -1.998 -10.629 1.00 0.00 C ATOM 227 SG CYS A 18 7.168 -2.275 -9.744 1.00 0.00 S ATOM 0 H CYS A 18 6.802 -1.237 -12.302 1.00 0.00 H new ATOM 0 HA CYS A 18 9.632 -2.058 -12.580 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.494 -2.665 -10.220 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.072 -0.979 -10.440 1.00 0.00 H new ATOM 0 HG CYS A 18 7.344 -2.067 -8.473 1.00 0.00 H new ATOM 232 N GLY A 19 6.917 -3.912 -12.274 1.00 0.00 N ATOM 233 CA GLY A 19 6.394 -5.243 -12.525 1.00 0.00 C ATOM 234 C GLY A 19 5.691 -5.827 -11.317 1.00 0.00 C ATOM 235 O GLY A 19 6.217 -6.723 -10.655 1.00 0.00 O ATOM 0 H GLY A 19 6.222 -3.228 -11.975 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.698 -5.204 -13.363 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.211 -5.901 -12.819 1.00 0.00 H new ATOM 239 N LYS A 20 4.498 -5.319 -11.025 1.00 0.00 N ATOM 240 CA LYS A 20 3.721 -5.795 -9.887 1.00 0.00 C ATOM 241 C LYS A 20 2.287 -6.109 -10.302 1.00 0.00 C ATOM 242 O LYS A 20 1.894 -5.868 -11.443 1.00 0.00 O ATOM 243 CB LYS A 20 3.723 -4.751 -8.769 1.00 0.00 C ATOM 244 CG LYS A 20 5.090 -4.527 -8.148 1.00 0.00 C ATOM 245 CD LYS A 20 5.432 -5.615 -7.144 1.00 0.00 C ATOM 246 CE LYS A 20 4.699 -5.409 -5.827 1.00 0.00 C ATOM 247 NZ LYS A 20 5.407 -6.059 -4.690 1.00 0.00 N ATOM 0 H LYS A 20 4.048 -4.577 -11.561 1.00 0.00 H new ATOM 0 HA LYS A 20 4.184 -6.711 -9.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.354 -3.805 -9.166 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.027 -5.063 -7.991 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.847 -4.503 -8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.111 -3.555 -7.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.171 -6.589 -7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.507 -5.622 -6.966 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.599 -4.342 -5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.690 -5.814 -5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.876 -5.895 -3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.480 -7.082 -4.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.361 -5.655 -4.598 1.00 0.00 H new ATOM 261 N ALA A 21 1.509 -6.646 -9.367 1.00 0.00 N ATOM 262 CA ALA A 21 0.118 -6.989 -9.635 1.00 0.00 C ATOM 263 C ALA A 21 -0.744 -6.794 -8.392 1.00 0.00 C ATOM 264 O ALA A 21 -0.419 -7.290 -7.314 1.00 0.00 O ATOM 265 CB ALA A 21 0.014 -8.423 -10.132 1.00 0.00 C ATOM 0 H ALA A 21 1.819 -6.853 -8.417 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.253 -6.320 -10.411 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.030 -8.665 -10.328 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.590 -8.532 -11.051 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.407 -9.100 -9.374 1.00 0.00 H new ATOM 271 N PHE A 22 -1.845 -6.067 -8.551 1.00 0.00 N ATOM 272 CA PHE A 22 -2.754 -5.804 -7.441 1.00 0.00 C ATOM 273 C PHE A 22 -4.176 -6.238 -7.787 1.00 0.00 C ATOM 274 O PHE A 22 -4.532 -6.359 -8.960 1.00 0.00 O ATOM 275 CB PHE A 22 -2.736 -4.317 -7.079 1.00 0.00 C ATOM 276 CG PHE A 22 -1.384 -3.821 -6.653 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.425 -3.487 -7.595 1.00 0.00 C ATOM 278 CD2 PHE A 22 -1.073 -3.687 -5.309 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.820 -3.031 -7.205 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.170 -3.230 -4.913 1.00 0.00 C ATOM 281 CZ PHE A 22 1.117 -2.901 -5.863 1.00 0.00 C ATOM 0 H PHE A 22 -2.129 -5.650 -9.437 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.415 -6.384 -6.582 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.073 -3.738 -7.939 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.450 -4.138 -6.275 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.653 -3.584 -8.646 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.810 -3.943 -4.562 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.560 -2.777 -7.949 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.400 -3.130 -3.863 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.089 -2.543 -5.556 1.00 0.00 H new ATOM 291 N LYS A 23 -4.984 -6.470 -6.759 1.00 0.00 N ATOM 292 CA LYS A 23 -6.367 -6.889 -6.952 1.00 0.00 C ATOM 293 C LYS A 23 -7.229 -5.723 -7.424 1.00 0.00 C ATOM 294 O LYS A 23 -7.969 -5.839 -8.402 1.00 0.00 O ATOM 295 CB LYS A 23 -6.934 -7.462 -5.651 1.00 0.00 C ATOM 296 CG LYS A 23 -6.342 -8.808 -5.270 1.00 0.00 C ATOM 297 CD LYS A 23 -6.497 -9.084 -3.784 1.00 0.00 C ATOM 298 CE LYS A 23 -7.858 -9.685 -3.467 1.00 0.00 C ATOM 299 NZ LYS A 23 -8.000 -11.060 -4.023 1.00 0.00 N ATOM 0 H LYS A 23 -4.705 -6.375 -5.783 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.382 -7.662 -7.720 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.754 -6.753 -4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.015 -7.565 -5.750 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.832 -9.597 -5.841 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.285 -8.831 -5.537 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.712 -9.765 -3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.369 -8.157 -3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.000 -9.714 -2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.641 -9.046 -3.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.752 -11.565 -3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.245 -11.003 -5.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.102 -11.573 -3.914 1.00 0.00 H new ATOM 313 N THR A 24 -7.127 -4.597 -6.725 1.00 0.00 N ATOM 314 CA THR A 24 -7.896 -3.409 -7.073 1.00 0.00 C ATOM 315 C THR A 24 -7.001 -2.330 -7.674 1.00 0.00 C ATOM 316 O THR A 24 -5.787 -2.331 -7.468 1.00 0.00 O ATOM 317 CB THR A 24 -8.623 -2.830 -5.844 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.670 -2.444 -4.848 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.591 -3.848 -5.259 1.00 0.00 C ATOM 0 H THR A 24 -6.519 -4.483 -5.914 1.00 0.00 H new ATOM 0 HA THR A 24 -8.635 -3.717 -7.812 1.00 0.00 H new ATOM 0 HB THR A 24 -9.189 -1.955 -6.163 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.785 -1.494 -4.636 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.093 -3.417 -4.393 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.333 -4.118 -6.010 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.042 -4.739 -4.954 1.00 0.00 H new ATOM 327 N LYS A 25 -7.608 -1.411 -8.417 1.00 0.00 N ATOM 328 CA LYS A 25 -6.867 -0.325 -9.047 1.00 0.00 C ATOM 329 C LYS A 25 -6.468 0.729 -8.019 1.00 0.00 C ATOM 330 O LYS A 25 -5.353 1.250 -8.050 1.00 0.00 O ATOM 331 CB LYS A 25 -7.705 0.317 -10.154 1.00 0.00 C ATOM 332 CG LYS A 25 -6.907 1.226 -11.073 1.00 0.00 C ATOM 333 CD LYS A 25 -7.811 2.165 -11.852 1.00 0.00 C ATOM 334 CE LYS A 25 -7.027 2.976 -12.872 1.00 0.00 C ATOM 335 NZ LYS A 25 -6.212 4.042 -12.226 1.00 0.00 N ATOM 0 H LYS A 25 -8.612 -1.397 -8.598 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.960 -0.743 -9.484 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.169 -0.470 -10.749 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.512 0.892 -9.700 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.198 1.808 -10.484 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.324 0.621 -11.768 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.584 1.589 -12.360 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.318 2.839 -11.162 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.374 2.313 -13.438 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.717 3.428 -13.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.667 4.550 -12.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.840 4.709 -11.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.559 3.612 -11.540 1.00 0.00 H new ATOM 349 N SER A 26 -7.387 1.039 -7.109 1.00 0.00 N ATOM 350 CA SER A 26 -7.132 2.033 -6.074 1.00 0.00 C ATOM 351 C SER A 26 -5.799 1.766 -5.380 1.00 0.00 C ATOM 352 O SER A 26 -5.030 2.688 -5.111 1.00 0.00 O ATOM 353 CB SER A 26 -8.264 2.032 -5.046 1.00 0.00 C ATOM 354 OG SER A 26 -8.319 0.799 -4.349 1.00 0.00 O ATOM 0 H SER A 26 -8.314 0.616 -7.068 1.00 0.00 H new ATOM 0 HA SER A 26 -7.084 3.012 -6.550 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.117 2.847 -4.338 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.215 2.213 -5.547 1.00 0.00 H new ATOM 0 HG SER A 26 -9.050 0.824 -3.697 1.00 0.00 H new ATOM 360 N SER A 27 -5.534 0.495 -5.092 1.00 0.00 N ATOM 361 CA SER A 27 -4.297 0.105 -4.426 1.00 0.00 C ATOM 362 C SER A 27 -3.097 0.309 -5.345 1.00 0.00 C ATOM 363 O SER A 27 -2.013 0.683 -4.897 1.00 0.00 O ATOM 364 CB SER A 27 -4.372 -1.358 -3.982 1.00 0.00 C ATOM 365 OG SER A 27 -3.899 -2.224 -5.000 1.00 0.00 O ATOM 0 H SER A 27 -6.159 -0.281 -5.309 1.00 0.00 H new ATOM 0 HA SER A 27 -4.171 0.738 -3.548 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.780 -1.498 -3.077 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.402 -1.613 -3.732 1.00 0.00 H new ATOM 0 HG SER A 27 -2.976 -2.487 -4.803 1.00 0.00 H new ATOM 371 N LEU A 28 -3.299 0.060 -6.634 1.00 0.00 N ATOM 372 CA LEU A 28 -2.234 0.216 -7.620 1.00 0.00 C ATOM 373 C LEU A 28 -1.869 1.686 -7.799 1.00 0.00 C ATOM 374 O LEU A 28 -0.703 2.065 -7.682 1.00 0.00 O ATOM 375 CB LEU A 28 -2.662 -0.382 -8.961 1.00 0.00 C ATOM 376 CG LEU A 28 -1.759 -0.068 -10.154 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.503 -0.923 -10.114 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.510 -0.280 -11.461 1.00 0.00 C ATOM 0 H LEU A 28 -4.190 -0.251 -7.021 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.355 -0.316 -7.256 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.722 -1.465 -8.851 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.668 -0.029 -9.189 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.462 0.979 -10.094 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.127 -0.685 -10.971 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.045 -0.721 -9.194 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.779 -1.977 -10.148 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.852 -0.052 -12.300 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.837 -1.317 -11.528 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.379 0.377 -11.492 1.00 0.00 H new ATOM 390 N ILE A 29 -2.873 2.509 -8.081 1.00 0.00 N ATOM 391 CA ILE A 29 -2.657 3.938 -8.272 1.00 0.00 C ATOM 392 C ILE A 29 -1.606 4.470 -7.305 1.00 0.00 C ATOM 393 O ILE A 29 -0.627 5.094 -7.717 1.00 0.00 O ATOM 394 CB ILE A 29 -3.962 4.734 -8.084 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.004 4.301 -9.117 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.691 6.228 -8.191 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.359 4.942 -8.914 1.00 0.00 C ATOM 0 H ILE A 29 -3.843 2.211 -8.182 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.304 4.070 -9.295 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.357 4.526 -7.089 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.640 4.548 -10.114 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.114 3.217 -9.078 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.623 6.777 -8.056 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.980 6.525 -7.420 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.276 6.453 -9.174 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.047 4.589 -9.682 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.745 4.674 -7.930 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.263 6.026 -8.983 1.00 0.00 H new ATOM 409 N CYS A 30 -1.813 4.218 -6.017 1.00 0.00 N ATOM 410 CA CYS A 30 -0.882 4.670 -4.989 1.00 0.00 C ATOM 411 C CYS A 30 0.538 4.212 -5.303 1.00 0.00 C ATOM 412 O CYS A 30 1.502 4.946 -5.081 1.00 0.00 O ATOM 413 CB CYS A 30 -1.310 4.146 -3.618 1.00 0.00 C ATOM 414 SG CYS A 30 -0.458 4.931 -2.229 1.00 0.00 S ATOM 0 H CYS A 30 -2.618 3.703 -5.660 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.897 5.760 -4.973 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.384 4.295 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.131 3.071 -3.580 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.889 4.423 -1.113 1.00 0.00 H new ATOM 420 N HIS A 31 0.661 2.993 -5.818 1.00 0.00 N ATOM 421 CA HIS A 31 1.964 2.435 -6.161 1.00 0.00 C ATOM 422 C HIS A 31 2.557 3.146 -7.374 1.00 0.00 C ATOM 423 O HIS A 31 3.727 3.530 -7.369 1.00 0.00 O ATOM 424 CB HIS A 31 1.844 0.937 -6.442 1.00 0.00 C ATOM 425 CG HIS A 31 3.087 0.334 -7.019 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.269 0.229 -6.316 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.328 -0.200 -8.239 1.00 0.00 C ATOM 428 CE1 HIS A 31 5.184 -0.341 -7.080 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.638 -0.612 -8.252 1.00 0.00 N ATOM 0 H HIS A 31 -0.126 2.373 -6.007 1.00 0.00 H new ATOM 0 HA HIS A 31 2.630 2.585 -5.312 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.596 0.421 -5.515 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.016 0.770 -7.131 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.621 -0.286 -9.051 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.205 -0.550 -6.795 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.112 -1.055 -9.039 1.00 0.00 H new ATOM 437 N ARG A 32 1.743 3.317 -8.410 1.00 0.00 N ATOM 438 CA ARG A 32 2.188 3.979 -9.630 1.00 0.00 C ATOM 439 C ARG A 32 2.606 5.419 -9.345 1.00 0.00 C ATOM 440 O ARG A 32 3.720 5.828 -9.672 1.00 0.00 O ATOM 441 CB ARG A 32 1.077 3.958 -10.682 1.00 0.00 C ATOM 442 CG ARG A 32 0.680 2.558 -11.120 1.00 0.00 C ATOM 443 CD ARG A 32 1.583 2.044 -12.230 1.00 0.00 C ATOM 444 NE ARG A 32 0.885 1.120 -13.120 1.00 0.00 N ATOM 445 CZ ARG A 32 0.147 1.512 -14.153 1.00 0.00 C ATOM 446 NH1 ARG A 32 0.012 2.802 -14.425 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.457 0.611 -14.917 1.00 0.00 N ATOM 0 H ARG A 32 0.772 3.006 -8.429 1.00 0.00 H new ATOM 0 HA ARG A 32 3.052 3.436 -10.014 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.200 4.467 -10.282 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.404 4.524 -11.555 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.729 1.881 -10.267 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.354 2.563 -11.464 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.963 2.887 -12.808 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.446 1.543 -11.792 1.00 0.00 H new ATOM 0 HE ARG A 32 0.969 0.120 -12.939 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.475 3.498 -13.841 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.555 3.099 -15.219 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.355 -0.383 -14.711 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.024 0.912 -15.710 1.00 0.00 H new ATOM 461 N ARG A 33 1.705 6.182 -8.736 1.00 0.00 N ATOM 462 CA ARG A 33 1.979 7.576 -8.409 1.00 0.00 C ATOM 463 C ARG A 33 3.215 7.693 -7.521 1.00 0.00 C ATOM 464 O ARG A 33 3.948 8.680 -7.588 1.00 0.00 O ATOM 465 CB ARG A 33 0.774 8.204 -7.708 1.00 0.00 C ATOM 466 CG ARG A 33 0.714 7.911 -6.218 1.00 0.00 C ATOM 467 CD ARG A 33 1.445 8.973 -5.411 1.00 0.00 C ATOM 468 NE ARG A 33 2.012 8.431 -4.179 1.00 0.00 N ATOM 469 CZ ARG A 33 2.587 9.179 -3.244 1.00 0.00 C ATOM 470 NH1 ARG A 33 2.670 10.493 -3.399 1.00 0.00 N ATOM 471 NH2 ARG A 33 3.080 8.612 -2.150 1.00 0.00 N ATOM 0 H ARG A 33 0.778 5.858 -8.459 1.00 0.00 H new ATOM 0 HA ARG A 33 2.169 8.111 -9.340 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.800 9.284 -7.856 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.139 7.840 -8.178 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.327 7.861 -5.898 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.155 6.934 -6.020 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.241 9.405 -6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.756 9.782 -5.168 1.00 0.00 H new ATOM 0 HE ARG A 33 1.964 7.423 -4.028 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.292 10.932 -4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.112 11.065 -2.679 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.017 7.601 -2.027 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.521 9.187 -1.432 1.00 0.00 H new ATOM 485 N SER A 34 3.439 6.679 -6.691 1.00 0.00 N ATOM 486 CA SER A 34 4.584 6.671 -5.787 1.00 0.00 C ATOM 487 C SER A 34 5.894 6.655 -6.569 1.00 0.00 C ATOM 488 O SER A 34 6.837 7.373 -6.236 1.00 0.00 O ATOM 489 CB SER A 34 4.517 5.457 -4.858 1.00 0.00 C ATOM 490 OG SER A 34 5.565 5.487 -3.904 1.00 0.00 O ATOM 0 H SER A 34 2.844 5.853 -6.626 1.00 0.00 H new ATOM 0 HA SER A 34 4.550 7.581 -5.188 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.555 5.440 -4.346 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.582 4.541 -5.446 1.00 0.00 H new ATOM 0 HG SER A 34 5.500 4.702 -3.321 1.00 0.00 H new ATOM 496 N HIS A 35 5.944 5.832 -7.612 1.00 0.00 N ATOM 497 CA HIS A 35 7.137 5.722 -8.443 1.00 0.00 C ATOM 498 C HIS A 35 7.712 7.101 -8.753 1.00 0.00 C ATOM 499 O HIS A 35 8.817 7.436 -8.325 1.00 0.00 O ATOM 500 CB HIS A 35 6.813 4.988 -9.744 1.00 0.00 C ATOM 501 CG HIS A 35 6.917 3.498 -9.633 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.096 2.846 -9.339 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.981 2.532 -9.778 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.880 1.543 -9.309 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.604 1.326 -9.571 1.00 0.00 N ATOM 0 H HIS A 35 5.172 5.232 -7.901 1.00 0.00 H new ATOM 0 HA HIS A 35 7.883 5.152 -7.890 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.803 5.251 -10.058 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.490 5.334 -10.525 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.938 2.682 -10.013 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.621 0.784 -9.105 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.154 0.411 -9.613 1.00 0.00 H new