USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot 130:sc= -0.0517 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.408 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.05 K(o=-3.3,f=-4.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.196 K(o=-3.3,f=-6.2) USER MOD Set 2.1: A 24 GLN : amide:sc= -0.436 K(o=-1.9,f=-2.8) USER MOD Set 2.2: A 27 HIS : no HE2:sc= -1.47 X(o=-1.9,f=-1.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0645 K(o=-0.065,f=-1.5) USER MOD Single : A 32 GLN : amide:sc= -0.0951 K(o=-0.095,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.322 -10.864 2.862 1.00 0.00 N ATOM 103 CA LYS A 11 -10.860 -9.521 3.042 1.00 0.00 C ATOM 104 C LYS A 11 -10.867 -8.757 1.722 1.00 0.00 C ATOM 105 O LYS A 11 -9.987 -8.923 0.876 1.00 0.00 O ATOM 106 CB LYS A 11 -10.040 -8.755 4.082 1.00 0.00 C ATOM 107 CG LYS A 11 -10.134 -9.340 5.481 1.00 0.00 C ATOM 108 CD LYS A 11 -9.162 -10.493 5.670 1.00 0.00 C ATOM 109 CE LYS A 11 -9.240 -11.061 7.079 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.339 -12.057 7.216 1.00 0.00 N ATOM 0 HA LYS A 11 -11.887 -9.613 3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.995 -8.743 3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.377 -7.719 4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.925 -8.563 6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.151 -9.687 5.664 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.382 -11.278 4.947 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.147 -10.151 5.470 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.290 -11.531 7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.395 -10.249 7.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.359 -12.420 8.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.249 -11.603 6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.178 -12.845 6.556 1.00 0.00 H new ATOM 124 N PRO A 12 -11.881 -7.897 1.539 1.00 0.00 N ATOM 125 CA PRO A 12 -12.024 -7.089 0.325 1.00 0.00 C ATOM 126 C PRO A 12 -10.958 -6.005 0.221 1.00 0.00 C ATOM 127 O PRO A 12 -10.797 -5.377 -0.826 1.00 0.00 O ATOM 128 CB PRO A 12 -13.412 -6.461 0.479 1.00 0.00 C ATOM 129 CG PRO A 12 -13.654 -6.434 1.949 1.00 0.00 C ATOM 130 CD PRO A 12 -12.964 -7.649 2.505 1.00 0.00 C ATOM 0 HA PRO A 12 -11.909 -7.687 -0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.442 -5.458 0.054 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -14.172 -7.048 -0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.256 -5.522 2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.721 -6.456 2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.575 -7.467 3.507 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.642 -8.499 2.576 1.00 0.00 H new ATOM 138 N TYR A 13 -10.231 -5.790 1.312 1.00 0.00 N ATOM 139 CA TYR A 13 -9.180 -4.779 1.343 1.00 0.00 C ATOM 140 C TYR A 13 -7.915 -5.329 1.996 1.00 0.00 C ATOM 141 O TYR A 13 -7.961 -5.883 3.094 1.00 0.00 O ATOM 142 CB TYR A 13 -9.659 -3.538 2.098 1.00 0.00 C ATOM 143 CG TYR A 13 -11.039 -3.076 1.689 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.227 -2.320 0.538 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.155 -3.395 2.452 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.486 -1.894 0.161 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.418 -2.975 2.082 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.579 -2.225 0.936 1.00 0.00 C ATOM 149 OH TYR A 13 -14.834 -1.804 0.562 1.00 0.00 O ATOM 0 H TYR A 13 -10.350 -6.302 2.186 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.946 -4.502 0.315 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.658 -3.751 3.167 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.950 -2.727 1.934 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.374 -2.061 -0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.033 -3.982 3.350 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.614 -1.305 -0.735 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.275 -3.233 2.687 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.493 -2.122 1.214 1.00 0.00 H new ATOM 159 N GLU A 14 -6.787 -5.170 1.311 1.00 0.00 N ATOM 160 CA GLU A 14 -5.509 -5.650 1.824 1.00 0.00 C ATOM 161 C GLU A 14 -4.365 -4.754 1.358 1.00 0.00 C ATOM 162 O GLU A 14 -4.310 -4.350 0.196 1.00 0.00 O ATOM 163 CB GLU A 14 -5.261 -7.090 1.370 1.00 0.00 C ATOM 164 CG GLU A 14 -4.361 -7.877 2.308 1.00 0.00 C ATOM 165 CD GLU A 14 -3.922 -9.203 1.718 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.731 -9.833 1.006 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.769 -9.611 1.970 1.00 0.00 O ATOM 0 H GLU A 14 -6.732 -4.713 0.401 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.549 -5.622 2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.218 -7.604 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.813 -7.077 0.376 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.481 -7.280 2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.888 -8.057 3.245 1.00 0.00 H new ATOM 174 N CYS A 15 -3.452 -4.446 2.274 1.00 0.00 N ATOM 175 CA CYS A 15 -2.309 -3.597 1.960 1.00 0.00 C ATOM 176 C CYS A 15 -1.342 -4.313 1.021 1.00 0.00 C ATOM 177 O CYS A 15 -0.776 -5.350 1.367 1.00 0.00 O ATOM 178 CB CYS A 15 -1.583 -3.188 3.243 1.00 0.00 C ATOM 179 SG CYS A 15 -0.166 -2.076 2.973 1.00 0.00 S ATOM 0 H CYS A 15 -3.482 -4.772 3.240 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.679 -2.702 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.293 -2.699 3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.234 -4.086 3.753 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.261 -1.051 3.767 1.00 0.00 H new ATOM 184 N LYS A 16 -1.157 -3.751 -0.169 1.00 0.00 N ATOM 185 CA LYS A 16 -0.258 -4.333 -1.158 1.00 0.00 C ATOM 186 C LYS A 16 1.167 -3.821 -0.966 1.00 0.00 C ATOM 187 O LYS A 16 1.875 -3.554 -1.936 1.00 0.00 O ATOM 188 CB LYS A 16 -0.742 -4.006 -2.572 1.00 0.00 C ATOM 189 CG LYS A 16 -0.384 -5.067 -3.599 1.00 0.00 C ATOM 190 CD LYS A 16 -0.192 -4.464 -4.980 1.00 0.00 C ATOM 191 CE LYS A 16 -1.520 -4.293 -5.702 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.969 -5.558 -6.346 1.00 0.00 N ATOM 0 H LYS A 16 -1.618 -2.893 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.259 -5.414 -1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.824 -3.879 -2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.313 -3.053 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.530 -5.577 -3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.172 -5.819 -3.636 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.302 -3.497 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.464 -5.104 -5.570 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.278 -3.957 -4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.424 -3.515 -6.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.877 -5.399 -6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.258 -5.865 -7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.085 -6.294 -5.621 1.00 0.00 H new ATOM 206 N GLU A 17 1.579 -3.688 0.290 1.00 0.00 N ATOM 207 CA GLU A 17 2.919 -3.209 0.608 1.00 0.00 C ATOM 208 C GLU A 17 3.564 -4.073 1.687 1.00 0.00 C ATOM 209 O GLU A 17 4.760 -4.363 1.634 1.00 0.00 O ATOM 210 CB GLU A 17 2.868 -1.751 1.069 1.00 0.00 C ATOM 211 CG GLU A 17 2.106 -0.839 0.121 1.00 0.00 C ATOM 212 CD GLU A 17 2.627 0.585 0.138 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.221 0.987 1.160 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.440 1.297 -0.871 1.00 0.00 O ATOM 0 H GLU A 17 1.004 -3.905 1.104 1.00 0.00 H new ATOM 0 HA GLU A 17 3.524 -3.275 -0.296 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.404 -1.706 2.054 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.886 -1.378 1.179 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.175 -1.235 -0.892 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.050 -0.839 0.392 1.00 0.00 H new ATOM 221 N CYS A 18 2.764 -4.481 2.667 1.00 0.00 N ATOM 222 CA CYS A 18 3.256 -5.311 3.760 1.00 0.00 C ATOM 223 C CYS A 18 2.438 -6.594 3.879 1.00 0.00 C ATOM 224 O CYS A 18 2.986 -7.673 4.102 1.00 0.00 O ATOM 225 CB CYS A 18 3.204 -4.537 5.079 1.00 0.00 C ATOM 226 SG CYS A 18 1.518 -4.229 5.694 1.00 0.00 S ATOM 0 H CYS A 18 1.772 -4.250 2.726 1.00 0.00 H new ATOM 0 HA CYS A 18 4.290 -5.578 3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.760 -5.091 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.711 -3.581 4.947 1.00 0.00 H new ATOM 0 HG CYS A 18 0.842 -3.574 4.797 1.00 0.00 H new ATOM 231 N GLY A 19 1.123 -6.468 3.727 1.00 0.00 N ATOM 232 CA GLY A 19 0.251 -7.624 3.821 1.00 0.00 C ATOM 233 C GLY A 19 -0.671 -7.560 5.022 1.00 0.00 C ATOM 234 O GLY A 19 -0.630 -8.429 5.893 1.00 0.00 O ATOM 0 H GLY A 19 0.646 -5.586 3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.346 -7.699 2.912 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.857 -8.528 3.880 1.00 0.00 H new ATOM 238 N LYS A 20 -1.505 -6.527 5.070 1.00 0.00 N ATOM 239 CA LYS A 20 -2.442 -6.351 6.174 1.00 0.00 C ATOM 240 C LYS A 20 -3.845 -6.057 5.654 1.00 0.00 C ATOM 241 O LYS A 20 -4.054 -5.100 4.909 1.00 0.00 O ATOM 242 CB LYS A 20 -1.977 -5.215 7.088 1.00 0.00 C ATOM 243 CG LYS A 20 -2.608 -5.249 8.469 1.00 0.00 C ATOM 244 CD LYS A 20 -1.790 -4.459 9.476 1.00 0.00 C ATOM 245 CE LYS A 20 -2.542 -4.276 10.785 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.605 -5.540 11.570 1.00 0.00 N ATOM 0 H LYS A 20 -1.551 -5.799 4.357 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.472 -7.279 6.745 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.893 -5.264 7.192 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.209 -4.261 6.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.617 -4.841 8.419 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.698 -6.283 8.803 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.848 -4.974 9.665 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.541 -3.483 9.059 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.054 -3.503 11.379 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.553 -3.927 10.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.125 -5.374 12.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.093 -6.270 11.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.640 -5.860 11.791 1.00 0.00 H new ATOM 260 N ALA A 21 -4.805 -6.886 6.053 1.00 0.00 N ATOM 261 CA ALA A 21 -6.189 -6.712 5.630 1.00 0.00 C ATOM 262 C ALA A 21 -7.010 -6.015 6.709 1.00 0.00 C ATOM 263 O ALA A 21 -6.885 -6.324 7.895 1.00 0.00 O ATOM 264 CB ALA A 21 -6.807 -8.058 5.281 1.00 0.00 C ATOM 0 H ALA A 21 -4.649 -7.684 6.668 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.195 -6.080 4.742 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.841 -7.913 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.242 -8.518 4.470 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.781 -8.708 6.156 1.00 0.00 H new ATOM 270 N PHE A 22 -7.849 -5.073 6.292 1.00 0.00 N ATOM 271 CA PHE A 22 -8.689 -4.331 7.225 1.00 0.00 C ATOM 272 C PHE A 22 -10.167 -4.539 6.909 1.00 0.00 C ATOM 273 O PHE A 22 -10.599 -4.373 5.768 1.00 0.00 O ATOM 274 CB PHE A 22 -8.350 -2.839 7.173 1.00 0.00 C ATOM 275 CG PHE A 22 -6.953 -2.526 7.628 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.891 -2.595 6.741 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.703 -2.163 8.941 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.604 -2.307 7.156 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.419 -1.873 9.362 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.368 -1.947 8.468 1.00 0.00 C ATOM 0 H PHE A 22 -7.965 -4.805 5.315 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.494 -4.707 8.229 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.480 -2.480 6.152 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.058 -2.292 7.796 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.070 -2.877 5.714 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.521 -2.106 9.644 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.784 -2.364 6.455 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.237 -1.589 10.388 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.363 -1.724 8.795 1.00 0.00 H new ATOM 290 N SER A 23 -10.938 -4.905 7.928 1.00 0.00 N ATOM 291 CA SER A 23 -12.367 -5.141 7.759 1.00 0.00 C ATOM 292 C SER A 23 -13.039 -3.949 7.085 1.00 0.00 C ATOM 293 O SER A 23 -14.135 -4.068 6.538 1.00 0.00 O ATOM 294 CB SER A 23 -13.024 -5.411 9.114 1.00 0.00 C ATOM 295 OG SER A 23 -12.680 -4.411 10.057 1.00 0.00 O ATOM 0 H SER A 23 -10.597 -5.045 8.879 1.00 0.00 H new ATOM 0 HA SER A 23 -12.492 -6.016 7.121 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.107 -5.446 8.996 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.712 -6.387 9.485 1.00 0.00 H new ATOM 0 HG SER A 23 -13.114 -4.606 10.914 1.00 0.00 H new ATOM 301 N GLN A 24 -12.372 -2.799 7.129 1.00 0.00 N ATOM 302 CA GLN A 24 -12.905 -1.585 6.522 1.00 0.00 C ATOM 303 C GLN A 24 -11.880 -0.948 5.590 1.00 0.00 C ATOM 304 O GLN A 24 -10.677 -0.989 5.850 1.00 0.00 O ATOM 305 CB GLN A 24 -13.316 -0.587 7.606 1.00 0.00 C ATOM 306 CG GLN A 24 -14.748 -0.765 8.085 1.00 0.00 C ATOM 307 CD GLN A 24 -14.975 -0.192 9.471 1.00 0.00 C ATOM 308 OE1 GLN A 24 -14.373 -0.640 10.447 1.00 0.00 O ATOM 309 NE2 GLN A 24 -15.847 0.806 9.563 1.00 0.00 N ATOM 0 H GLN A 24 -11.463 -2.683 7.578 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.783 -1.856 5.936 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.642 -0.689 8.456 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.193 0.426 7.221 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.425 -0.282 7.381 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.996 -1.826 8.089 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.323 1.146 8.727 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.040 1.233 10.469 1.00 0.00 H new ATOM 318 N THR A 25 -12.364 -0.358 4.501 1.00 0.00 N ATOM 319 CA THR A 25 -11.490 0.287 3.529 1.00 0.00 C ATOM 320 C THR A 25 -10.784 1.492 4.138 1.00 0.00 C ATOM 321 O THR A 25 -9.587 1.695 3.932 1.00 0.00 O ATOM 322 CB THR A 25 -12.274 0.741 2.283 1.00 0.00 C ATOM 323 OG1 THR A 25 -11.388 1.363 1.346 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.380 1.713 2.665 1.00 0.00 C ATOM 0 H THR A 25 -13.357 -0.314 4.270 1.00 0.00 H new ATOM 0 HA THR A 25 -10.747 -0.453 3.232 1.00 0.00 H new ATOM 0 HB THR A 25 -12.727 -0.139 1.825 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.894 1.647 0.556 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.920 2.020 1.769 1.00 0.00 H new ATOM 0 HG22 THR A 25 -14.069 1.227 3.356 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.944 2.590 3.144 1.00 0.00 H new ATOM 332 N THR A 26 -11.533 2.292 4.892 1.00 0.00 N ATOM 333 CA THR A 26 -10.978 3.479 5.532 1.00 0.00 C ATOM 334 C THR A 26 -9.832 3.114 6.468 1.00 0.00 C ATOM 335 O THR A 26 -8.857 3.857 6.591 1.00 0.00 O ATOM 336 CB THR A 26 -12.054 4.241 6.329 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.461 5.350 7.015 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.736 3.324 7.332 1.00 0.00 C ATOM 0 H THR A 26 -12.525 2.139 5.074 1.00 0.00 H new ATOM 0 HA THR A 26 -10.602 4.121 4.736 1.00 0.00 H new ATOM 0 HB THR A 26 -12.804 4.606 5.627 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.151 5.830 7.518 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.491 3.885 7.882 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.211 2.497 6.804 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.995 2.932 8.029 1.00 0.00 H new ATOM 346 N HIS A 27 -9.953 1.965 7.125 1.00 0.00 N ATOM 347 CA HIS A 27 -8.925 1.501 8.050 1.00 0.00 C ATOM 348 C HIS A 27 -7.585 1.343 7.338 1.00 0.00 C ATOM 349 O HIS A 27 -6.533 1.656 7.896 1.00 0.00 O ATOM 350 CB HIS A 27 -9.340 0.172 8.682 1.00 0.00 C ATOM 351 CG HIS A 27 -10.175 0.330 9.915 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.101 -0.608 10.322 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.219 1.323 10.833 1.00 0.00 C ATOM 354 CE1 HIS A 27 -11.680 -0.197 11.436 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.162 0.972 11.768 1.00 0.00 N ATOM 0 H HIS A 27 -10.752 1.338 7.034 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.813 2.249 8.835 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.897 -0.412 7.949 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.445 -0.398 8.930 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -11.307 -1.482 9.838 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.623 2.224 10.831 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.446 -0.727 11.982 1.00 0.00 H new ATOM 363 N LEU A 28 -7.631 0.856 6.103 1.00 0.00 N ATOM 364 CA LEU A 28 -6.420 0.655 5.314 1.00 0.00 C ATOM 365 C LEU A 28 -5.806 1.992 4.910 1.00 0.00 C ATOM 366 O LEU A 28 -4.585 2.146 4.896 1.00 0.00 O ATOM 367 CB LEU A 28 -6.732 -0.174 4.067 1.00 0.00 C ATOM 368 CG LEU A 28 -5.613 -0.274 3.030 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.527 -1.226 3.507 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.168 -0.725 1.687 1.00 0.00 C ATOM 0 H LEU A 28 -8.493 0.593 5.626 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.699 0.116 5.929 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.998 -1.183 4.383 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.611 0.251 3.583 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.172 0.715 2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.739 -1.285 2.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.108 -0.860 4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.954 -2.217 3.663 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.357 -0.790 0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.636 -1.703 1.797 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.909 -0.005 1.339 1.00 0.00 H new ATOM 382 N ILE A 29 -6.662 2.955 4.582 1.00 0.00 N ATOM 383 CA ILE A 29 -6.203 4.279 4.181 1.00 0.00 C ATOM 384 C ILE A 29 -5.264 4.875 5.225 1.00 0.00 C ATOM 385 O ILE A 29 -4.199 5.394 4.891 1.00 0.00 O ATOM 386 CB ILE A 29 -7.385 5.241 3.961 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.429 4.600 3.046 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.895 6.557 3.374 1.00 0.00 C ATOM 389 CD1 ILE A 29 -7.867 4.131 1.722 1.00 0.00 C ATOM 0 H ILE A 29 -7.676 2.843 4.586 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.665 4.156 3.241 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.851 5.446 4.925 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.880 3.752 3.561 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.226 5.319 2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.742 7.226 3.224 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.184 7.019 4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.407 6.370 2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.664 3.687 1.125 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.442 4.980 1.186 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.090 3.388 1.899 1.00 0.00 H new ATOM 401 N GLN A 30 -5.667 4.795 6.489 1.00 0.00 N ATOM 402 CA GLN A 30 -4.860 5.326 7.582 1.00 0.00 C ATOM 403 C GLN A 30 -3.638 4.450 7.832 1.00 0.00 C ATOM 404 O GLN A 30 -2.565 4.946 8.178 1.00 0.00 O ATOM 405 CB GLN A 30 -5.698 5.430 8.858 1.00 0.00 C ATOM 406 CG GLN A 30 -6.757 6.519 8.803 1.00 0.00 C ATOM 407 CD GLN A 30 -6.236 7.864 9.271 1.00 0.00 C ATOM 408 OE1 GLN A 30 -5.048 8.017 9.557 1.00 0.00 O ATOM 409 NE2 GLN A 30 -7.125 8.847 9.353 1.00 0.00 N ATOM 0 H GLN A 30 -6.546 4.368 6.782 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.518 6.321 7.298 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.183 4.472 9.043 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.036 5.621 9.703 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.125 6.612 7.781 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.605 6.227 9.422 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.100 8.675 9.106 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.833 9.774 9.663 1.00 0.00 H new ATOM 418 N HIS A 31 -3.806 3.143 7.654 1.00 0.00 N ATOM 419 CA HIS A 31 -2.715 2.197 7.861 1.00 0.00 C ATOM 420 C HIS A 31 -1.551 2.496 6.921 1.00 0.00 C ATOM 421 O HIS A 31 -0.389 2.451 7.324 1.00 0.00 O ATOM 422 CB HIS A 31 -3.206 0.765 7.644 1.00 0.00 C ATOM 423 CG HIS A 31 -2.103 -0.213 7.379 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.216 -0.628 8.350 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.747 -0.859 6.245 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.361 -1.487 7.824 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.662 -1.645 6.547 1.00 0.00 N ATOM 0 H HIS A 31 -4.686 2.715 7.367 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.366 2.302 8.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.762 0.443 8.524 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.902 0.751 6.805 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.227 -0.773 5.281 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.446 -1.977 8.348 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.169 -2.252 5.892 1.00 0.00 H new ATOM 435 N GLN A 32 -1.872 2.799 5.667 1.00 0.00 N ATOM 436 CA GLN A 32 -0.853 3.104 4.670 1.00 0.00 C ATOM 437 C GLN A 32 0.011 4.280 5.116 1.00 0.00 C ATOM 438 O GLN A 32 1.153 4.424 4.681 1.00 0.00 O ATOM 439 CB GLN A 32 -1.505 3.417 3.322 1.00 0.00 C ATOM 440 CG GLN A 32 -2.206 2.224 2.694 1.00 0.00 C ATOM 441 CD GLN A 32 -2.400 2.382 1.199 1.00 0.00 C ATOM 442 OE1 GLN A 32 -1.806 3.261 0.574 1.00 0.00 O ATOM 443 NE2 GLN A 32 -3.235 1.529 0.617 1.00 0.00 N ATOM 0 H GLN A 32 -2.829 2.840 5.318 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.214 2.228 4.561 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.227 4.223 3.455 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.742 3.783 2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.625 1.322 2.888 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.177 2.086 3.170 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.706 0.816 1.174 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.405 1.587 -0.387 1.00 0.00 H new ATOM 452 N ARG A 33 -0.543 5.117 5.987 1.00 0.00 N ATOM 453 CA ARG A 33 0.176 6.281 6.490 1.00 0.00 C ATOM 454 C ARG A 33 1.490 5.867 7.145 1.00 0.00 C ATOM 455 O ARG A 33 2.481 6.596 7.089 1.00 0.00 O ATOM 456 CB ARG A 33 -0.688 7.046 7.495 1.00 0.00 C ATOM 457 CG ARG A 33 -2.046 7.452 6.946 1.00 0.00 C ATOM 458 CD ARG A 33 -1.909 8.391 5.758 1.00 0.00 C ATOM 459 NE ARG A 33 -3.155 9.095 5.470 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.701 9.987 6.289 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.114 10.280 7.441 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.837 10.586 5.957 1.00 0.00 N ATOM 0 H ARG A 33 -1.487 5.011 6.359 1.00 0.00 H new ATOM 0 HA ARG A 33 0.400 6.931 5.644 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.834 6.428 8.381 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.153 7.940 7.815 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.599 6.562 6.646 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.626 7.938 7.730 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.121 9.117 5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.603 7.822 4.880 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.632 8.891 4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.241 9.820 7.700 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.535 10.965 8.068 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.292 10.362 5.072 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.255 11.271 6.587 1.00 0.00 H new ATOM 476 N VAL A 34 1.491 4.692 7.767 1.00 0.00 N ATOM 477 CA VAL A 34 2.683 4.180 8.432 1.00 0.00 C ATOM 478 C VAL A 34 3.803 3.919 7.430 1.00 0.00 C ATOM 479 O VAL A 34 4.984 3.976 7.774 1.00 0.00 O ATOM 480 CB VAL A 34 2.383 2.879 9.199 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.141 3.043 10.063 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.220 1.716 8.232 1.00 0.00 C ATOM 0 H VAL A 34 0.679 4.077 7.824 1.00 0.00 H new ATOM 0 HA VAL A 34 3.003 4.945 9.140 1.00 0.00 H new ATOM 0 HB VAL A 34 3.226 2.661 9.854 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.944 2.114 10.598 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.301 3.848 10.781 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.287 3.285 9.430 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.008 0.805 8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.395 1.923 7.550 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.139 1.586 7.661 1.00 0.00 H new ATOM 492 N HIS A 35 3.423 3.633 6.189 1.00 0.00 N ATOM 493 CA HIS A 35 4.395 3.365 5.135 1.00 0.00 C ATOM 494 C HIS A 35 4.956 4.665 4.568 1.00 0.00 C ATOM 495 O HIS A 35 6.028 4.681 3.963 1.00 0.00 O ATOM 496 CB HIS A 35 3.753 2.543 4.017 1.00 0.00 C ATOM 497 CG HIS A 35 3.289 1.189 4.459 1.00 0.00 C ATOM 498 ND1 HIS A 35 3.958 0.435 5.401 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.216 0.455 4.085 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.316 -0.705 5.585 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.255 -0.717 4.798 1.00 0.00 N ATOM 0 H HIS A 35 2.450 3.581 5.889 1.00 0.00 H new ATOM 0 HA HIS A 35 5.216 2.795 5.570 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.904 3.095 3.613 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.471 2.425 3.206 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.468 0.739 3.360 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.609 -1.493 6.263 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.575 -1.474 4.731 1.00 0.00 H new