USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 12 CYS SG : rot -156:sc= 2.52 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0537 X(o=5.5,f=5.4) USER MOD Set 1.3: A 15 CYS SG : rot -130:sc= 2.97 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.0545 K(o=5.5,f=2.1) USER MOD Set 1.5: A 29 MET CE :methyl -154:sc= -0.0349 (180deg=-0.333) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 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 21 ASN : amide:sc= 1.18 K(o=1.2,f=-0.0029) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.133 3.262 -4.518 1.00 0.00 N ATOM 88 CA LEU A 9 5.583 3.228 -5.880 1.00 0.00 C ATOM 89 C LEU A 9 4.083 2.879 -5.950 1.00 0.00 C ATOM 90 O LEU A 9 3.418 3.247 -6.920 1.00 0.00 O ATOM 91 CB LEU A 9 6.398 2.199 -6.687 1.00 0.00 C ATOM 92 CG LEU A 9 7.860 2.589 -6.985 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.565 1.428 -7.687 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.972 3.823 -7.884 1.00 0.00 C ATOM 0 HA LEU A 9 5.663 4.233 -6.293 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.397 1.255 -6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.888 2.022 -7.634 1.00 0.00 H new ATOM 0 HG LEU A 9 8.325 2.821 -6.027 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.598 1.704 -7.898 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.548 0.549 -7.043 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.052 1.203 -8.622 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.023 4.051 -8.060 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.479 3.626 -8.836 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.493 4.673 -7.397 1.00 0.00 H new ATOM 106 N TYR A 10 3.551 2.189 -4.936 1.00 0.00 N ATOM 107 CA TYR A 10 2.174 1.671 -4.890 1.00 0.00 C ATOM 108 C TYR A 10 1.406 2.254 -3.704 1.00 0.00 C ATOM 109 O TYR A 10 1.976 2.402 -2.626 1.00 0.00 O ATOM 110 CB TYR A 10 2.205 0.136 -4.826 1.00 0.00 C ATOM 111 CG TYR A 10 2.926 -0.484 -6.008 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.327 -0.639 -5.977 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.203 -0.846 -7.161 1.00 0.00 C ATOM 114 CE1 TYR A 10 5.006 -1.143 -7.103 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.877 -1.360 -8.283 1.00 0.00 C ATOM 116 CZ TYR A 10 4.284 -1.506 -8.259 1.00 0.00 C ATOM 117 OH TYR A 10 4.945 -2.006 -9.338 1.00 0.00 O ATOM 0 H TYR A 10 4.083 1.967 -4.095 1.00 0.00 H new ATOM 0 HA TYR A 10 1.652 1.977 -5.796 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.694 -0.175 -3.903 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.184 -0.243 -4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.880 -0.371 -5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.130 -0.729 -7.184 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.080 -1.252 -7.081 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.320 -1.644 -9.164 1.00 0.00 H new ATOM 0 HH TYR A 10 4.303 -2.207 -10.051 1.00 0.00 H new ATOM 127 N ASP A 11 0.120 2.565 -3.879 1.00 0.00 N ATOM 128 CA ASP A 11 -0.689 3.297 -2.895 1.00 0.00 C ATOM 129 C ASP A 11 -2.018 2.609 -2.536 1.00 0.00 C ATOM 130 O ASP A 11 -2.676 1.997 -3.386 1.00 0.00 O ATOM 131 CB ASP A 11 -0.917 4.740 -3.373 1.00 0.00 C ATOM 132 CG ASP A 11 -1.863 4.843 -4.585 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.446 4.493 -5.715 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.012 5.313 -4.416 1.00 0.00 O ATOM 0 H ASP A 11 -0.399 2.313 -4.720 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.117 3.305 -1.967 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.327 5.326 -2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.044 5.184 -3.633 1.00 0.00 H new ATOM 139 N CYS A 12 -2.405 2.735 -1.265 1.00 0.00 N ATOM 140 CA CYS A 12 -3.705 2.351 -0.717 1.00 0.00 C ATOM 141 C CYS A 12 -4.770 3.419 -1.032 1.00 0.00 C ATOM 142 O CYS A 12 -4.561 4.615 -0.804 1.00 0.00 O ATOM 143 CB CYS A 12 -3.527 2.143 0.790 1.00 0.00 C ATOM 144 SG CYS A 12 -5.125 1.760 1.571 1.00 0.00 S ATOM 0 H CYS A 12 -1.787 3.128 -0.555 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.059 1.427 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.823 1.331 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.101 3.040 1.240 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.081 2.081 2.830 1.00 0.00 H new ATOM 149 N HIS A 13 -5.936 2.979 -1.512 1.00 0.00 N ATOM 150 CA HIS A 13 -7.093 3.838 -1.788 1.00 0.00 C ATOM 151 C HIS A 13 -8.084 3.953 -0.609 1.00 0.00 C ATOM 152 O HIS A 13 -9.114 4.620 -0.741 1.00 0.00 O ATOM 153 CB HIS A 13 -7.751 3.408 -3.110 1.00 0.00 C ATOM 154 CG HIS A 13 -8.309 2.006 -3.125 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.741 0.909 -3.735 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.516 1.603 -2.617 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.584 -0.129 -3.601 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.681 0.243 -2.917 1.00 0.00 N ATOM 0 H HIS A 13 -6.107 1.996 -1.724 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.730 4.859 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.557 4.105 -3.339 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.015 3.497 -3.909 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.217 2.224 -2.080 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.406 -1.122 -3.988 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.475 -0.347 -2.666 1.00 0.00 H new ATOM 166 N ILE A 14 -7.785 3.334 0.543 1.00 0.00 N ATOM 167 CA ILE A 14 -8.615 3.393 1.765 1.00 0.00 C ATOM 168 C ILE A 14 -8.025 4.359 2.807 1.00 0.00 C ATOM 169 O ILE A 14 -8.766 5.144 3.405 1.00 0.00 O ATOM 170 CB ILE A 14 -8.792 1.991 2.389 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.204 0.896 1.383 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.784 2.032 3.567 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.580 1.064 0.746 1.00 0.00 C ATOM 0 H ILE A 14 -6.945 2.767 0.658 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.593 3.769 1.465 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.802 1.712 2.751 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.459 0.860 0.589 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.175 -0.068 1.891 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.890 1.032 3.988 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.411 2.711 4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.754 2.382 3.214 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.765 0.240 0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.343 1.065 1.524 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.616 2.007 0.201 1.00 0.00 H new ATOM 185 N CYS A 15 -6.703 4.298 3.021 1.00 0.00 N ATOM 186 CA CYS A 15 -5.990 4.998 4.103 1.00 0.00 C ATOM 187 C CYS A 15 -4.714 5.747 3.668 1.00 0.00 C ATOM 188 O CYS A 15 -4.006 6.331 4.493 1.00 0.00 O ATOM 189 CB CYS A 15 -5.752 4.035 5.267 1.00 0.00 C ATOM 190 SG CYS A 15 -4.481 2.806 4.912 1.00 0.00 S ATOM 0 H CYS A 15 -6.081 3.745 2.431 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.641 5.806 4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.463 4.605 6.150 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.685 3.526 5.508 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.931 1.621 5.200 1.00 0.00 H new ATOM 195 N GLU A 16 -4.453 5.780 2.359 1.00 0.00 N ATOM 196 CA GLU A 16 -3.427 6.608 1.713 1.00 0.00 C ATOM 197 C GLU A 16 -1.960 6.244 2.040 1.00 0.00 C ATOM 198 O GLU A 16 -1.033 6.987 1.698 1.00 0.00 O ATOM 199 CB GLU A 16 -3.777 8.091 1.935 1.00 0.00 C ATOM 200 CG GLU A 16 -3.504 8.943 0.692 1.00 0.00 C ATOM 201 CD GLU A 16 -3.858 10.421 0.945 1.00 0.00 C ATOM 202 OE1 GLU A 16 -2.981 11.194 1.407 1.00 0.00 O ATOM 203 OE2 GLU A 16 -5.016 10.829 0.676 1.00 0.00 O ATOM 0 H GLU A 16 -4.971 5.208 1.692 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.457 6.388 0.646 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.829 8.177 2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.197 8.478 2.773 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.453 8.860 0.414 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.087 8.565 -0.148 1.00 0.00 H new ATOM 210 N ARG A 17 -1.728 5.083 2.667 1.00 0.00 N ATOM 211 CA ARG A 17 -0.395 4.479 2.851 1.00 0.00 C ATOM 212 C ARG A 17 0.234 4.061 1.522 1.00 0.00 C ATOM 213 O ARG A 17 -0.469 3.811 0.542 1.00 0.00 O ATOM 214 CB ARG A 17 -0.485 3.286 3.820 1.00 0.00 C ATOM 215 CG ARG A 17 -0.122 3.715 5.245 1.00 0.00 C ATOM 216 CD ARG A 17 -0.457 2.619 6.257 1.00 0.00 C ATOM 217 NE ARG A 17 -1.887 2.673 6.620 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.442 2.535 7.808 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.763 2.250 8.881 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.729 2.684 7.912 1.00 0.00 N ATOM 0 H ARG A 17 -2.478 4.522 3.071 1.00 0.00 H new ATOM 0 HA ARG A 17 0.258 5.237 3.284 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.494 2.875 3.805 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.187 2.493 3.492 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.941 3.948 5.297 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.661 4.627 5.501 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.219 1.642 5.837 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.156 2.740 7.150 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.532 2.839 5.848 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.752 2.123 8.826 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.241 2.154 9.777 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.286 2.903 7.086 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.182 2.582 8.820 1.00 0.00 H new ATOM 234 N LYS A 18 1.569 3.976 1.499 1.00 0.00 N ATOM 235 CA LYS A 18 2.362 3.690 0.291 1.00 0.00 C ATOM 236 C LYS A 18 3.459 2.647 0.531 1.00 0.00 C ATOM 237 O LYS A 18 3.992 2.542 1.636 1.00 0.00 O ATOM 238 CB LYS A 18 2.933 4.991 -0.299 1.00 0.00 C ATOM 239 CG LYS A 18 1.853 5.984 -0.758 1.00 0.00 C ATOM 240 CD LYS A 18 2.446 7.214 -1.462 1.00 0.00 C ATOM 241 CE LYS A 18 3.227 8.112 -0.493 1.00 0.00 C ATOM 242 NZ LYS A 18 3.724 9.342 -1.167 1.00 0.00 N ATOM 0 H LYS A 18 2.142 4.106 2.333 1.00 0.00 H new ATOM 0 HA LYS A 18 1.686 3.247 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.564 5.473 0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.573 4.746 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.164 5.479 -1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.272 6.308 0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.106 6.888 -2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.643 7.790 -1.923 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.586 8.389 0.344 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.069 7.557 -0.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.247 9.925 -0.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.355 9.078 -1.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.918 9.884 -1.539 1.00 0.00 H new ATOM 256 N PHE A 19 3.795 1.891 -0.519 1.00 0.00 N ATOM 257 CA PHE A 19 4.635 0.687 -0.467 1.00 0.00 C ATOM 258 C PHE A 19 5.629 0.581 -1.632 1.00 0.00 C ATOM 259 O PHE A 19 5.430 1.174 -2.696 1.00 0.00 O ATOM 260 CB PHE A 19 3.715 -0.540 -0.472 1.00 0.00 C ATOM 261 CG PHE A 19 2.700 -0.536 0.658 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.051 -1.047 1.922 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.438 0.060 0.473 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.151 -0.948 2.998 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.540 0.168 1.550 1.00 0.00 C ATOM 266 CZ PHE A 19 0.903 -0.330 2.815 1.00 0.00 C ATOM 0 H PHE A 19 3.478 2.108 -1.464 1.00 0.00 H new ATOM 0 HA PHE A 19 5.233 0.743 0.443 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.187 -0.586 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.323 -1.442 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.013 -1.516 2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.158 0.436 -0.500 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.419 -1.347 3.965 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.425 0.632 1.407 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.221 -0.237 3.647 1.00 0.00 H new ATOM 276 N LYS A 20 6.690 -0.215 -1.437 1.00 0.00 N ATOM 277 CA LYS A 20 7.762 -0.424 -2.426 1.00 0.00 C ATOM 278 C LYS A 20 7.353 -1.324 -3.594 1.00 0.00 C ATOM 279 O LYS A 20 7.773 -1.088 -4.726 1.00 0.00 O ATOM 280 CB LYS A 20 9.007 -1.017 -1.740 1.00 0.00 C ATOM 281 CG LYS A 20 9.599 -0.093 -0.664 1.00 0.00 C ATOM 282 CD LYS A 20 10.851 -0.670 0.011 1.00 0.00 C ATOM 283 CE LYS A 20 12.042 -0.776 -0.952 1.00 0.00 C ATOM 284 NZ LYS A 20 13.263 -1.262 -0.257 1.00 0.00 N ATOM 0 H LYS A 20 6.831 -0.741 -0.575 1.00 0.00 H new ATOM 0 HA LYS A 20 7.982 0.558 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.744 -1.972 -1.286 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.767 -1.221 -2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.849 0.867 -1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.842 0.100 0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.127 -0.040 0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.622 -1.658 0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.792 -1.454 -1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.239 0.199 -1.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.048 -1.322 -0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.515 -0.601 0.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.081 -2.203 0.146 1.00 0.00 H new ATOM 298 N ASN A 21 6.530 -2.339 -3.322 1.00 0.00 N ATOM 299 CA ASN A 21 6.047 -3.315 -4.302 1.00 0.00 C ATOM 300 C ASN A 21 4.515 -3.354 -4.355 1.00 0.00 C ATOM 301 O ASN A 21 3.828 -3.025 -3.384 1.00 0.00 O ATOM 302 CB ASN A 21 6.588 -4.721 -3.985 1.00 0.00 C ATOM 303 CG ASN A 21 8.096 -4.784 -3.839 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.842 -4.861 -4.806 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.581 -4.763 -2.622 1.00 0.00 N ATOM 0 H ASN A 21 6.170 -2.510 -2.383 1.00 0.00 H new ATOM 0 HA ASN A 21 6.416 -2.999 -5.278 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.129 -5.076 -3.062 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.281 -5.404 -4.777 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.589 -4.811 -2.474 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.951 -4.699 -1.823 1.00 0.00 H new ATOM 312 N GLU A 22 3.993 -3.857 -5.472 1.00 0.00 N ATOM 313 CA GLU A 22 2.560 -4.106 -5.659 1.00 0.00 C ATOM 314 C GLU A 22 2.061 -5.136 -4.636 1.00 0.00 C ATOM 315 O GLU A 22 1.001 -4.959 -4.042 1.00 0.00 O ATOM 316 CB GLU A 22 2.320 -4.595 -7.098 1.00 0.00 C ATOM 317 CG GLU A 22 0.847 -4.485 -7.510 1.00 0.00 C ATOM 318 CD GLU A 22 0.653 -4.908 -8.979 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.702 -6.126 -9.282 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.443 -4.027 -9.850 1.00 0.00 O ATOM 0 H GLU A 22 4.558 -4.107 -6.284 1.00 0.00 H new ATOM 0 HA GLU A 22 2.001 -3.184 -5.500 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.932 -4.011 -7.785 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.643 -5.632 -7.186 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.236 -5.114 -6.863 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.503 -3.460 -7.374 1.00 0.00 H new ATOM 327 N LEU A 23 2.880 -6.160 -4.363 1.00 0.00 N ATOM 328 CA LEU A 23 2.627 -7.202 -3.369 1.00 0.00 C ATOM 329 C LEU A 23 2.437 -6.619 -1.964 1.00 0.00 C ATOM 330 O LEU A 23 1.420 -6.902 -1.338 1.00 0.00 O ATOM 331 CB LEU A 23 3.786 -8.217 -3.420 1.00 0.00 C ATOM 332 CG LEU A 23 3.785 -9.267 -2.292 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.538 -10.154 -2.314 1.00 0.00 C ATOM 334 CD2 LEU A 23 5.023 -10.152 -2.425 1.00 0.00 C ATOM 0 H LEU A 23 3.768 -6.287 -4.848 1.00 0.00 H new ATOM 0 HA LEU A 23 1.692 -7.709 -3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.752 -8.736 -4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.729 -7.671 -3.386 1.00 0.00 H new ATOM 0 HG LEU A 23 3.789 -8.725 -1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.590 -10.875 -1.498 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.649 -9.535 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.486 -10.685 -3.265 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.026 -10.896 -1.628 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.008 -10.655 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.920 -9.537 -2.350 1.00 0.00 H new ATOM 346 N ASP A 24 3.378 -5.798 -1.476 1.00 0.00 N ATOM 347 CA ASP A 24 3.318 -5.229 -0.120 1.00 0.00 C ATOM 348 C ASP A 24 2.049 -4.391 0.111 1.00 0.00 C ATOM 349 O ASP A 24 1.442 -4.457 1.183 1.00 0.00 O ATOM 350 CB ASP A 24 4.555 -4.359 0.140 1.00 0.00 C ATOM 351 CG ASP A 24 5.848 -5.171 0.273 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.922 -6.068 1.146 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.799 -4.885 -0.490 1.00 0.00 O ATOM 0 H ASP A 24 4.200 -5.510 -2.007 1.00 0.00 H new ATOM 0 HA ASP A 24 3.293 -6.068 0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.665 -3.643 -0.675 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.400 -3.782 1.052 1.00 0.00 H new ATOM 358 N ARG A 25 1.610 -3.656 -0.918 1.00 0.00 N ATOM 359 CA ARG A 25 0.357 -2.888 -0.904 1.00 0.00 C ATOM 360 C ARG A 25 -0.858 -3.807 -0.979 1.00 0.00 C ATOM 361 O ARG A 25 -1.798 -3.648 -0.206 1.00 0.00 O ATOM 362 CB ARG A 25 0.400 -1.855 -2.040 1.00 0.00 C ATOM 363 CG ARG A 25 -0.686 -0.758 -1.979 1.00 0.00 C ATOM 364 CD ARG A 25 -2.061 -1.172 -2.483 1.00 0.00 C ATOM 365 NE ARG A 25 -1.948 -1.844 -3.776 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.423 -1.468 -4.944 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.917 -0.279 -5.161 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.392 -2.318 -5.925 1.00 0.00 N ATOM 0 H ARG A 25 2.122 -3.576 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 25 0.258 -2.353 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.378 -1.375 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.308 -2.381 -2.990 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.782 -0.423 -0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.347 0.098 -2.562 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.535 -1.836 -1.761 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.701 -0.294 -2.577 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.431 -2.723 -3.772 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.947 0.406 -4.406 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.273 -0.036 -6.085 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.006 -3.251 -5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.754 -2.053 -6.841 1.00 0.00 H new ATOM 382 N ASP A 26 -0.834 -4.800 -1.863 1.00 0.00 N ATOM 383 CA ASP A 26 -1.938 -5.740 -2.065 1.00 0.00 C ATOM 384 C ASP A 26 -2.244 -6.559 -0.797 1.00 0.00 C ATOM 385 O ASP A 26 -3.418 -6.742 -0.459 1.00 0.00 O ATOM 386 CB ASP A 26 -1.631 -6.669 -3.253 1.00 0.00 C ATOM 387 CG ASP A 26 -1.950 -6.055 -4.632 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.078 -4.812 -4.767 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.110 -6.840 -5.600 1.00 0.00 O ATOM 0 H ASP A 26 -0.035 -4.979 -2.471 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.831 -5.156 -2.289 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.576 -6.942 -3.224 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.202 -7.590 -3.137 1.00 0.00 H new ATOM 394 N ARG A 27 -1.219 -6.986 -0.038 1.00 0.00 N ATOM 395 CA ARG A 27 -1.417 -7.636 1.273 1.00 0.00 C ATOM 396 C ARG A 27 -1.848 -6.680 2.389 1.00 0.00 C ATOM 397 O ARG A 27 -2.522 -7.110 3.322 1.00 0.00 O ATOM 398 CB ARG A 27 -0.237 -8.519 1.671 1.00 0.00 C ATOM 399 CG ARG A 27 1.066 -7.756 1.923 1.00 0.00 C ATOM 400 CD ARG A 27 2.102 -8.704 2.523 1.00 0.00 C ATOM 401 NE ARG A 27 1.869 -8.954 3.961 1.00 0.00 N ATOM 402 CZ ARG A 27 2.551 -9.780 4.736 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.549 -10.488 4.286 1.00 0.00 N ATOM 404 NH2 ARG A 27 2.240 -9.912 5.993 1.00 0.00 N ATOM 0 H ARG A 27 -0.240 -6.893 -0.310 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.271 -8.299 1.134 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.500 -9.072 2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.067 -9.254 0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.440 -7.335 0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.886 -6.921 2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.080 -9.651 1.984 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.098 -8.283 2.387 1.00 0.00 H new ATOM 0 HE ARG A 27 1.106 -8.438 4.399 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.826 -10.415 3.307 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.053 -11.115 4.913 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.466 -9.376 6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.770 -10.551 6.585 1.00 0.00 H new ATOM 418 N HIS A 28 -1.534 -5.388 2.289 1.00 0.00 N ATOM 419 CA HIS A 28 -2.083 -4.364 3.178 1.00 0.00 C ATOM 420 C HIS A 28 -3.587 -4.131 2.939 1.00 0.00 C ATOM 421 O HIS A 28 -4.316 -3.940 3.907 1.00 0.00 O ATOM 422 CB HIS A 28 -1.250 -3.080 3.045 1.00 0.00 C ATOM 423 CG HIS A 28 -1.945 -1.880 3.618 1.00 0.00 C ATOM 424 ND1 HIS A 28 -1.989 -1.523 4.943 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.736 -1.004 2.926 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.789 -0.456 5.059 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.291 -0.100 3.850 1.00 0.00 N ATOM 0 H HIS A 28 -0.890 -5.021 1.588 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.012 -4.712 4.208 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.294 -3.217 3.550 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.031 -2.901 1.992 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.904 -1.006 1.859 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.005 0.052 5.987 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.937 0.664 3.652 1.00 0.00 H new ATOM 435 N MET A 29 -4.108 -4.221 1.707 1.00 0.00 N ATOM 436 CA MET A 29 -5.554 -4.064 1.455 1.00 0.00 C ATOM 437 C MET A 29 -6.427 -5.073 2.226 1.00 0.00 C ATOM 438 O MET A 29 -7.587 -4.783 2.520 1.00 0.00 O ATOM 439 CB MET A 29 -5.875 -4.153 -0.047 1.00 0.00 C ATOM 440 CG MET A 29 -5.060 -3.207 -0.935 1.00 0.00 C ATOM 441 SD MET A 29 -4.934 -1.481 -0.389 1.00 0.00 S ATOM 442 CE MET A 29 -6.625 -0.923 -0.700 1.00 0.00 C ATOM 0 H MET A 29 -3.554 -4.401 0.869 1.00 0.00 H new ATOM 0 HA MET A 29 -5.802 -3.069 1.826 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.706 -5.177 -0.380 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.935 -3.941 -0.191 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.051 -3.610 -1.025 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.497 -3.217 -1.933 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.628 0.154 -0.869 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.019 -1.429 -1.581 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.250 -1.157 0.162 1.00 0.00 H new ATOM 452 N LEU A 30 -5.863 -6.222 2.622 1.00 0.00 N ATOM 453 CA LEU A 30 -6.526 -7.235 3.452 1.00 0.00 C ATOM 454 C LEU A 30 -6.972 -6.696 4.826 1.00 0.00 C ATOM 455 O LEU A 30 -7.977 -7.166 5.362 1.00 0.00 O ATOM 456 CB LEU A 30 -5.581 -8.437 3.652 1.00 0.00 C ATOM 457 CG LEU A 30 -5.041 -9.096 2.367 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.063 -10.216 2.725 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.151 -9.692 1.501 1.00 0.00 C ATOM 0 H LEU A 30 -4.909 -6.478 2.367 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.429 -7.538 2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.732 -8.110 4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.108 -9.195 4.231 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.546 -8.308 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.686 -10.676 1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.230 -9.803 3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.575 -10.968 3.325 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.715 -10.143 0.610 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.686 -10.454 2.068 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.845 -8.905 1.207 1.00 0.00 H new ATOM 471 N VAL A 31 -6.278 -5.691 5.385 1.00 0.00 N ATOM 472 CA VAL A 31 -6.619 -5.102 6.701 1.00 0.00 C ATOM 473 C VAL A 31 -7.932 -4.307 6.672 1.00 0.00 C ATOM 474 O VAL A 31 -8.582 -4.137 7.705 1.00 0.00 O ATOM 475 CB VAL A 31 -5.477 -4.234 7.286 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.101 -4.899 7.164 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.420 -2.794 6.753 1.00 0.00 C ATOM 0 H VAL A 31 -5.466 -5.261 4.943 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.759 -5.955 7.365 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.736 -4.159 8.342 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.341 -4.244 7.591 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.106 -5.847 7.702 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.876 -5.079 6.113 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.589 -2.266 7.220 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.277 -2.811 5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.353 -2.282 6.988 1.00 0.00 H new