USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 141:sc= -0.2 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -3.26 K(o=-15,f=-13) USER MOD Set 1.3: A 15 CYS SG : rot -39:sc= -1.61 USER MOD Set 1.4: A 28 HIS : no HE2:sc= -0.949 K(o=-15,f=-18) USER MOD Set 1.5: A 29 MET CE :methyl -156:sc= -2.51 (180deg=-2.36!) USER MOD Set 1.6: A 32 HIS : no HD1:sc= -6.28! C(o=-15!,f=-18!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0674 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= -8.1! K(o=-8.1!,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.329 -8.471 -2.941 1.00 0.00 N ATOM 86 CA LEU A 9 -6.431 -8.091 -4.346 1.00 0.00 C ATOM 87 C LEU A 9 -5.241 -7.235 -4.766 1.00 0.00 C ATOM 88 O LEU A 9 -4.699 -7.400 -5.860 1.00 0.00 O ATOM 89 CB LEU A 9 -7.734 -7.331 -4.596 1.00 0.00 C ATOM 90 CG LEU A 9 -8.974 -8.189 -4.850 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.223 -7.322 -4.900 1.00 0.00 C ATOM 92 CD2 LEU A 9 -8.820 -8.980 -6.141 1.00 0.00 C ATOM 0 HA LEU A 9 -6.429 -9.002 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.929 -6.692 -3.735 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.589 -6.674 -5.454 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.079 -8.894 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.095 -7.950 -5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.343 -6.801 -3.950 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.128 -6.593 -5.704 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.712 -9.585 -6.306 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.689 -8.292 -6.976 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.949 -9.631 -6.067 1.00 0.00 H new ATOM 104 N TYR A 10 -4.837 -6.322 -3.890 1.00 0.00 N ATOM 105 CA TYR A 10 -3.710 -5.439 -4.170 1.00 0.00 C ATOM 106 C TYR A 10 -2.396 -6.076 -3.728 1.00 0.00 C ATOM 107 O TYR A 10 -2.357 -6.839 -2.762 1.00 0.00 O ATOM 108 CB TYR A 10 -3.901 -4.095 -3.466 1.00 0.00 C ATOM 109 CG TYR A 10 -5.179 -3.384 -3.853 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.404 -3.788 -3.337 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.160 -2.311 -4.735 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.574 -3.142 -3.688 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.325 -1.659 -5.090 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.529 -2.078 -4.565 1.00 0.00 C ATOM 115 OH TYR A 10 -8.692 -1.432 -4.918 1.00 0.00 O ATOM 0 H TYR A 10 -5.273 -6.174 -2.980 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.669 -5.275 -5.247 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.897 -4.255 -2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.053 -3.450 -3.696 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.442 -4.621 -2.650 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.219 -1.981 -5.150 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.518 -3.468 -3.278 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.293 -0.825 -5.775 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.486 -0.705 -5.542 1.00 0.00 H new ATOM 125 N ASP A 11 -1.322 -5.756 -4.441 1.00 0.00 N ATOM 126 CA ASP A 11 -0.005 -6.294 -4.122 1.00 0.00 C ATOM 127 C ASP A 11 1.069 -5.220 -4.262 1.00 0.00 C ATOM 128 O ASP A 11 1.002 -4.372 -5.152 1.00 0.00 O ATOM 129 CB ASP A 11 0.319 -7.479 -5.034 1.00 0.00 C ATOM 130 CG ASP A 11 0.918 -7.044 -6.357 1.00 0.00 C ATOM 131 OD1 ASP A 11 0.179 -6.467 -7.181 1.00 0.00 O ATOM 132 OD2 ASP A 11 2.126 -7.282 -6.569 1.00 0.00 O ATOM 0 H ASP A 11 -1.338 -5.127 -5.244 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.019 -6.635 -3.087 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.015 -8.146 -4.525 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.591 -8.050 -5.220 1.00 0.00 H new ATOM 137 N CYS A 12 2.059 -5.261 -3.376 1.00 0.00 N ATOM 138 CA CYS A 12 3.147 -4.292 -3.398 1.00 0.00 C ATOM 139 C CYS A 12 4.222 -4.704 -4.399 1.00 0.00 C ATOM 140 O CYS A 12 4.419 -5.891 -4.663 1.00 0.00 O ATOM 141 CB CYS A 12 3.760 -4.150 -2.004 1.00 0.00 C ATOM 142 SG CYS A 12 5.087 -2.906 -1.898 1.00 0.00 S ATOM 0 H CYS A 12 2.129 -5.956 -2.633 1.00 0.00 H new ATOM 0 HA CYS A 12 2.737 -3.330 -3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.973 -3.887 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.157 -5.116 -1.693 1.00 0.00 H new ATOM 0 HG CYS A 12 4.985 -2.258 -0.776 1.00 0.00 H new ATOM 147 N HIS A 13 4.917 -3.715 -4.954 1.00 0.00 N ATOM 148 CA HIS A 13 5.973 -3.974 -5.925 1.00 0.00 C ATOM 149 C HIS A 13 7.337 -3.586 -5.362 1.00 0.00 C ATOM 150 O HIS A 13 8.223 -3.151 -6.099 1.00 0.00 O ATOM 151 CB HIS A 13 5.705 -3.205 -7.220 1.00 0.00 C ATOM 152 CG HIS A 13 5.738 -1.718 -7.050 1.00 0.00 C ATOM 153 ND1 HIS A 13 4.600 -0.939 -7.017 1.00 0.00 N ATOM 154 CD2 HIS A 13 6.779 -0.866 -6.901 1.00 0.00 C ATOM 155 CE1 HIS A 13 4.941 0.327 -6.858 1.00 0.00 C ATOM 156 NE2 HIS A 13 6.257 0.399 -6.784 1.00 0.00 N ATOM 0 H HIS A 13 4.767 -2.727 -4.747 1.00 0.00 H new ATOM 0 HA HIS A 13 5.979 -5.042 -6.141 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.447 -3.494 -7.965 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.730 -3.496 -7.611 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.826 -1.131 -6.878 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.259 1.162 -6.799 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.798 1.255 -6.660 1.00 0.00 H new ATOM 164 N ILE A 14 7.498 -3.744 -4.053 1.00 0.00 N ATOM 165 CA ILE A 14 8.753 -3.410 -3.392 1.00 0.00 C ATOM 166 C ILE A 14 9.195 -4.528 -2.453 1.00 0.00 C ATOM 167 O ILE A 14 10.344 -4.968 -2.491 1.00 0.00 O ATOM 168 CB ILE A 14 8.636 -2.099 -2.591 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.290 -0.936 -3.523 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.931 -1.818 -1.844 1.00 0.00 C ATOM 171 CD1 ILE A 14 6.802 -0.716 -3.687 1.00 0.00 C ATOM 0 H ILE A 14 6.775 -4.101 -3.429 1.00 0.00 H new ATOM 0 HA ILE A 14 9.498 -3.282 -4.177 1.00 0.00 H new ATOM 0 HB ILE A 14 7.834 -2.207 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.744 -0.023 -3.136 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.732 -1.121 -4.502 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.833 -0.889 -1.283 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.139 -2.637 -1.156 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.750 -1.726 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.630 0.124 -4.361 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.345 -1.614 -4.103 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.357 -0.499 -2.716 1.00 0.00 H new ATOM 183 N CYS A 15 8.273 -4.986 -1.612 1.00 0.00 N ATOM 184 CA CYS A 15 8.566 -6.054 -0.664 1.00 0.00 C ATOM 185 C CYS A 15 7.769 -7.311 -0.999 1.00 0.00 C ATOM 186 O CYS A 15 7.795 -8.290 -0.254 1.00 0.00 O ATOM 187 CB CYS A 15 8.247 -5.600 0.762 1.00 0.00 C ATOM 188 SG CYS A 15 6.606 -4.830 0.948 1.00 0.00 S ATOM 0 H CYS A 15 7.317 -4.634 -1.568 1.00 0.00 H new ATOM 0 HA CYS A 15 9.628 -6.288 -0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.310 -6.460 1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.008 -4.890 1.085 1.00 0.00 H new ATOM 0 HG CYS A 15 6.358 -4.082 -0.086 1.00 0.00 H new ATOM 193 N GLU A 16 7.064 -7.276 -2.125 1.00 0.00 N ATOM 194 CA GLU A 16 6.260 -8.413 -2.558 1.00 0.00 C ATOM 195 C GLU A 16 5.137 -8.695 -1.564 1.00 0.00 C ATOM 196 O GLU A 16 4.747 -9.845 -1.362 1.00 0.00 O ATOM 197 CB GLU A 16 7.138 -9.656 -2.718 1.00 0.00 C ATOM 198 CG GLU A 16 7.721 -9.814 -4.112 1.00 0.00 C ATOM 199 CD GLU A 16 8.198 -11.227 -4.388 1.00 0.00 C ATOM 200 OE1 GLU A 16 8.668 -11.890 -3.439 1.00 0.00 O ATOM 201 OE2 GLU A 16 8.100 -11.670 -5.551 1.00 0.00 O ATOM 0 H GLU A 16 7.033 -6.473 -2.754 1.00 0.00 H new ATOM 0 HA GLU A 16 5.815 -8.165 -3.522 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.953 -9.610 -1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.548 -10.541 -2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.968 -9.538 -4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.555 -9.123 -4.234 1.00 0.00 H new ATOM 208 N ARG A 17 4.621 -7.637 -0.947 1.00 0.00 N ATOM 209 CA ARG A 17 3.544 -7.769 0.027 1.00 0.00 C ATOM 210 C ARG A 17 2.186 -7.805 -0.667 1.00 0.00 C ATOM 211 O ARG A 17 2.090 -7.616 -1.880 1.00 0.00 O ATOM 212 CB ARG A 17 3.588 -6.613 1.027 1.00 0.00 C ATOM 213 CG ARG A 17 4.421 -6.909 2.264 1.00 0.00 C ATOM 214 CD ARG A 17 4.206 -5.861 3.344 1.00 0.00 C ATOM 215 NE ARG A 17 2.900 -5.995 3.986 1.00 0.00 N ATOM 216 CZ ARG A 17 2.436 -5.143 4.892 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.166 -4.100 5.262 1.00 0.00 N ATOM 218 NH2 ARG A 17 1.238 -5.332 5.430 1.00 0.00 N ATOM 0 H ARG A 17 4.932 -6.678 -1.104 1.00 0.00 H new ATOM 0 HA ARG A 17 3.684 -8.708 0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.991 -5.730 0.531 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.571 -6.370 1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.160 -7.893 2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.476 -6.943 1.994 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.990 -5.949 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.294 -4.867 2.907 1.00 0.00 H new ATOM 0 HE ARG A 17 2.313 -6.787 3.724 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.087 -3.950 4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.807 -3.447 5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.673 -6.133 5.148 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.882 -4.677 6.126 1.00 0.00 H new ATOM 232 N LYS A 18 1.137 -8.050 0.111 1.00 0.00 N ATOM 233 CA LYS A 18 -0.217 -8.110 -0.427 1.00 0.00 C ATOM 234 C LYS A 18 -1.228 -7.578 0.584 1.00 0.00 C ATOM 235 O LYS A 18 -1.176 -7.918 1.767 1.00 0.00 O ATOM 236 CB LYS A 18 -0.572 -9.548 -0.811 1.00 0.00 C ATOM 237 CG LYS A 18 0.049 -9.999 -2.122 1.00 0.00 C ATOM 238 CD LYS A 18 -0.860 -9.699 -3.302 1.00 0.00 C ATOM 239 CE LYS A 18 -1.983 -10.719 -3.413 1.00 0.00 C ATOM 240 NZ LYS A 18 -2.565 -10.755 -4.784 1.00 0.00 N ATOM 0 H LYS A 18 1.199 -8.210 1.116 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.256 -7.483 -1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.247 -10.218 -0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.656 -9.639 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.007 -9.498 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.252 -11.069 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.283 -8.701 -3.192 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.276 -9.698 -4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.603 -11.707 -3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.765 -10.479 -2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.327 -11.462 -4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.950 -9.819 -5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.825 -11.009 -5.469 1.00 0.00 H new ATOM 254 N PHE A 19 -2.149 -6.744 0.112 1.00 0.00 N ATOM 255 CA PHE A 19 -3.172 -6.166 0.975 1.00 0.00 C ATOM 256 C PHE A 19 -4.569 -6.532 0.482 1.00 0.00 C ATOM 257 O PHE A 19 -4.724 -7.277 -0.487 1.00 0.00 O ATOM 258 CB PHE A 19 -3.022 -4.645 1.032 1.00 0.00 C ATOM 259 CG PHE A 19 -1.680 -4.194 1.534 1.00 0.00 C ATOM 260 CD1 PHE A 19 -1.456 -4.015 2.889 1.00 0.00 C ATOM 261 CD2 PHE A 19 -0.641 -3.948 0.649 1.00 0.00 C ATOM 262 CE1 PHE A 19 -0.223 -3.600 3.354 1.00 0.00 C ATOM 263 CE2 PHE A 19 0.594 -3.534 1.108 1.00 0.00 C ATOM 264 CZ PHE A 19 0.804 -3.358 2.462 1.00 0.00 C ATOM 0 H PHE A 19 -2.208 -6.453 -0.864 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.040 -6.575 1.977 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.185 -4.234 0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.799 -4.235 1.677 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.255 -4.202 3.591 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.799 -4.082 -0.411 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.062 -3.465 4.413 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.396 -3.348 0.408 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.769 -3.032 2.822 1.00 0.00 H new ATOM 274 N LYS A 20 -5.585 -6.004 1.156 1.00 0.00 N ATOM 275 CA LYS A 20 -6.970 -6.273 0.788 1.00 0.00 C ATOM 276 C LYS A 20 -7.523 -5.161 -0.098 1.00 0.00 C ATOM 277 O LYS A 20 -8.121 -5.425 -1.140 1.00 0.00 O ATOM 278 CB LYS A 20 -7.834 -6.416 2.043 1.00 0.00 C ATOM 279 CG LYS A 20 -7.175 -7.227 3.145 1.00 0.00 C ATOM 280 CD LYS A 20 -8.206 -7.928 4.015 1.00 0.00 C ATOM 281 CE LYS A 20 -8.632 -7.056 5.186 1.00 0.00 C ATOM 282 NZ LYS A 20 -9.505 -7.795 6.139 1.00 0.00 N ATOM 0 H LYS A 20 -5.475 -5.387 1.961 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.996 -7.208 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.071 -5.423 2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.779 -6.887 1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.507 -7.967 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.561 -6.572 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.078 -8.183 3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.792 -8.864 4.389 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.747 -6.694 5.710 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.162 -6.180 4.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.774 -7.166 6.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.361 -8.119 5.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.991 -8.617 6.515 1.00 0.00 H new ATOM 296 N ASN A 21 -7.318 -3.917 0.323 1.00 0.00 N ATOM 297 CA ASN A 21 -7.796 -2.766 -0.433 1.00 0.00 C ATOM 298 C ASN A 21 -6.633 -1.873 -0.858 1.00 0.00 C ATOM 299 O ASN A 21 -5.519 -2.007 -0.353 1.00 0.00 O ATOM 300 CB ASN A 21 -8.794 -1.960 0.400 1.00 0.00 C ATOM 301 CG ASN A 21 -8.517 -2.058 1.888 1.00 0.00 C ATOM 302 OD1 ASN A 21 -9.440 -2.129 2.699 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.240 -2.064 2.253 1.00 0.00 N ATOM 0 H ASN A 21 -6.824 -3.681 1.184 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.295 -3.134 -1.329 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.757 -0.914 0.094 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.804 -2.316 0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.992 -2.129 3.240 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.507 -2.003 1.546 1.00 0.00 H new ATOM 310 N GLU A 22 -6.902 -0.963 -1.789 1.00 0.00 N ATOM 311 CA GLU A 22 -5.878 -0.049 -2.281 1.00 0.00 C ATOM 312 C GLU A 22 -5.382 0.864 -1.164 1.00 0.00 C ATOM 313 O GLU A 22 -4.285 1.419 -1.241 1.00 0.00 O ATOM 314 CB GLU A 22 -6.426 0.791 -3.436 1.00 0.00 C ATOM 315 CG GLU A 22 -5.364 1.217 -4.436 1.00 0.00 C ATOM 316 CD GLU A 22 -5.930 2.048 -5.571 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.063 1.759 -6.010 1.00 0.00 O ATOM 318 OE2 GLU A 22 -5.240 2.987 -6.020 1.00 0.00 O ATOM 0 H GLU A 22 -7.819 -0.839 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.038 -0.644 -2.640 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.195 0.220 -3.956 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.909 1.680 -3.030 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.594 1.790 -3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.880 0.330 -4.846 1.00 0.00 H new ATOM 325 N LEU A 23 -6.197 1.015 -0.126 1.00 0.00 N ATOM 326 CA LEU A 23 -5.842 1.862 1.008 1.00 0.00 C ATOM 327 C LEU A 23 -4.720 1.232 1.828 1.00 0.00 C ATOM 328 O LEU A 23 -3.661 1.832 2.013 1.00 0.00 O ATOM 329 CB LEU A 23 -7.065 2.099 1.895 1.00 0.00 C ATOM 330 CG LEU A 23 -6.780 2.589 3.316 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.172 3.983 3.287 1.00 0.00 C ATOM 332 CD2 LEU A 23 -8.053 2.577 4.150 1.00 0.00 C ATOM 0 H LEU A 23 -7.108 0.562 -0.046 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.491 2.818 0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.709 2.828 1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.628 1.168 1.959 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.062 1.911 3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.976 4.316 4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.238 3.961 2.726 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.866 4.673 2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.831 2.929 5.158 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.794 3.232 3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.447 1.562 4.198 1.00 0.00 H new ATOM 344 N ASP A 24 -4.959 0.019 2.314 1.00 0.00 N ATOM 345 CA ASP A 24 -3.968 -0.694 3.111 1.00 0.00 C ATOM 346 C ASP A 24 -2.638 -0.787 2.369 1.00 0.00 C ATOM 347 O ASP A 24 -1.570 -0.732 2.979 1.00 0.00 O ATOM 348 CB ASP A 24 -4.472 -2.096 3.456 1.00 0.00 C ATOM 349 CG ASP A 24 -5.344 -2.109 4.696 1.00 0.00 C ATOM 350 OD1 ASP A 24 -5.226 -1.172 5.514 1.00 0.00 O ATOM 351 OD2 ASP A 24 -6.145 -3.055 4.850 1.00 0.00 O ATOM 0 H ASP A 24 -5.831 -0.491 2.170 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.811 -0.135 4.034 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.038 -2.493 2.613 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.620 -2.758 3.608 1.00 0.00 H new ATOM 356 N ARG A 25 -2.712 -0.929 1.050 1.00 0.00 N ATOM 357 CA ARG A 25 -1.514 -1.032 0.224 1.00 0.00 C ATOM 358 C ARG A 25 -0.931 0.349 -0.062 1.00 0.00 C ATOM 359 O ARG A 25 0.285 0.538 -0.036 1.00 0.00 O ATOM 360 CB ARG A 25 -1.835 -1.745 -1.091 1.00 0.00 C ATOM 361 CG ARG A 25 -0.601 -2.178 -1.866 1.00 0.00 C ATOM 362 CD ARG A 25 -0.140 -1.095 -2.829 1.00 0.00 C ATOM 363 NE ARG A 25 -1.182 -0.733 -3.785 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.952 -0.045 -4.898 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.278 0.352 -5.193 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.953 0.246 -5.719 1.00 0.00 N ATOM 0 H ARG A 25 -3.588 -0.975 0.530 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.773 -1.614 0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.447 -2.622 -0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.433 -1.083 -1.717 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.204 -2.414 -1.169 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.820 -3.091 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.157 -0.211 -2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.742 -1.441 -3.368 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.139 -1.024 -3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.050 0.129 -4.565 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.452 0.880 -6.048 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.901 -0.059 -5.496 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.775 0.774 -6.573 1.00 0.00 H new ATOM 380 N ASP A 26 -1.807 1.309 -0.337 1.00 0.00 N ATOM 381 CA ASP A 26 -1.379 2.673 -0.628 1.00 0.00 C ATOM 382 C ASP A 26 -0.599 3.260 0.544 1.00 0.00 C ATOM 383 O ASP A 26 0.578 3.596 0.413 1.00 0.00 O ATOM 384 CB ASP A 26 -2.590 3.553 -0.943 1.00 0.00 C ATOM 385 CG ASP A 26 -3.033 3.433 -2.388 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.168 3.187 -3.254 1.00 0.00 O ATOM 387 OD2 ASP A 26 -4.244 3.586 -2.652 1.00 0.00 O ATOM 0 H ASP A 26 -2.817 1.169 -0.365 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.724 2.644 -1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.417 3.276 -0.289 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.346 4.593 -0.726 1.00 0.00 H new ATOM 392 N ARG A 27 -1.263 3.381 1.689 1.00 0.00 N ATOM 393 CA ARG A 27 -0.632 3.930 2.883 1.00 0.00 C ATOM 394 C ARG A 27 0.690 3.225 3.173 1.00 0.00 C ATOM 395 O ARG A 27 1.567 3.777 3.838 1.00 0.00 O ATOM 396 CB ARG A 27 -1.567 3.796 4.087 1.00 0.00 C ATOM 397 CG ARG A 27 -1.775 2.361 4.541 1.00 0.00 C ATOM 398 CD ARG A 27 -2.098 2.287 6.025 1.00 0.00 C ATOM 399 NE ARG A 27 -1.688 1.013 6.611 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.433 0.725 6.939 1.00 0.00 C ATOM 401 NH1 ARG A 27 0.529 1.615 6.740 1.00 0.00 N ATOM 402 NH2 ARG A 27 -0.139 -0.455 7.469 1.00 0.00 N ATOM 0 H ARG A 27 -2.237 3.106 1.815 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.430 4.986 2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.162 4.375 4.917 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.534 4.232 3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.586 1.911 3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.877 1.779 4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.598 3.103 6.546 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.169 2.425 6.170 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.404 0.306 6.777 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.307 2.524 6.334 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.491 1.391 6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.877 -1.142 7.625 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.825 -0.675 7.720 1.00 0.00 H new ATOM 416 N HIS A 28 0.826 2.003 2.668 1.00 0.00 N ATOM 417 CA HIS A 28 2.041 1.223 2.872 1.00 0.00 C ATOM 418 C HIS A 28 3.157 1.703 1.949 1.00 0.00 C ATOM 419 O HIS A 28 4.295 1.889 2.379 1.00 0.00 O ATOM 420 CB HIS A 28 1.766 -0.262 2.629 1.00 0.00 C ATOM 421 CG HIS A 28 2.990 -1.046 2.266 1.00 0.00 C ATOM 422 ND1 HIS A 28 4.025 -1.276 3.148 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.339 -1.657 1.110 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.959 -1.992 2.548 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.567 -2.237 1.311 1.00 0.00 N ATOM 0 H HIS A 28 0.110 1.532 2.115 1.00 0.00 H new ATOM 0 HA HIS A 28 2.363 1.362 3.904 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.322 -0.692 3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.031 -0.361 1.830 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.063 -0.945 4.112 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.759 -1.683 0.199 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.886 -2.321 2.994 1.00 0.00 H new ATOM 433 N MET A 29 2.822 1.902 0.678 1.00 0.00 N ATOM 434 CA MET A 29 3.796 2.361 -0.306 1.00 0.00 C ATOM 435 C MET A 29 4.638 3.503 0.255 1.00 0.00 C ATOM 436 O MET A 29 5.796 3.680 -0.127 1.00 0.00 O ATOM 437 CB MET A 29 3.087 2.814 -1.583 1.00 0.00 C ATOM 438 CG MET A 29 2.242 1.727 -2.228 1.00 0.00 C ATOM 439 SD MET A 29 3.098 0.142 -2.315 1.00 0.00 S ATOM 440 CE MET A 29 3.557 0.100 -4.045 1.00 0.00 C ATOM 0 H MET A 29 1.884 1.753 0.306 1.00 0.00 H new ATOM 0 HA MET A 29 4.458 1.528 -0.543 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.451 3.668 -1.352 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.832 3.157 -2.300 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.318 1.606 -1.662 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.961 2.039 -3.234 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.697 -0.934 -4.359 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.768 0.557 -4.642 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.486 0.651 -4.188 1.00 0.00 H new ATOM 450 N LEU A 30 4.050 4.275 1.162 1.00 0.00 N ATOM 451 CA LEU A 30 4.747 5.401 1.776 1.00 0.00 C ATOM 452 C LEU A 30 6.053 4.947 2.420 1.00 0.00 C ATOM 453 O LEU A 30 7.073 5.629 2.326 1.00 0.00 O ATOM 454 CB LEU A 30 3.853 6.069 2.822 1.00 0.00 C ATOM 455 CG LEU A 30 2.391 6.274 2.425 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.634 6.995 3.529 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.297 7.047 1.118 1.00 0.00 C ATOM 0 H LEU A 30 3.093 4.143 1.489 1.00 0.00 H new ATOM 0 HA LEU A 30 4.982 6.123 0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.881 5.468 3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.281 7.041 3.069 1.00 0.00 H new ATOM 0 HG LEU A 30 1.933 5.296 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.595 7.132 3.228 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.672 6.403 4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.091 7.968 3.708 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.249 7.184 0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.771 8.021 1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.803 6.491 0.329 1.00 0.00 H new ATOM 469 N VAL A 31 6.014 3.790 3.073 1.00 0.00 N ATOM 470 CA VAL A 31 7.195 3.243 3.730 1.00 0.00 C ATOM 471 C VAL A 31 8.361 3.123 2.755 1.00 0.00 C ATOM 472 O VAL A 31 9.522 3.079 3.161 1.00 0.00 O ATOM 473 CB VAL A 31 6.907 1.859 4.341 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.649 1.903 5.195 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.782 0.809 3.247 1.00 0.00 C ATOM 0 H VAL A 31 5.177 3.213 3.161 1.00 0.00 H new ATOM 0 HA VAL A 31 7.462 3.936 4.528 1.00 0.00 H new ATOM 0 HB VAL A 31 7.744 1.584 4.983 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.462 0.916 5.618 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.782 2.624 6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.801 2.200 4.578 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.579 -0.163 3.697 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.965 1.077 2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.713 0.760 2.682 1.00 0.00 H new ATOM 485 N HIS A 32 8.043 3.070 1.465 1.00 0.00 N ATOM 486 CA HIS A 32 9.064 2.957 0.430 1.00 0.00 C ATOM 487 C HIS A 32 9.415 4.328 -0.140 1.00 0.00 C ATOM 488 O HIS A 32 10.560 4.772 -0.056 1.00 0.00 O ATOM 489 CB HIS A 32 8.585 2.033 -0.690 1.00 0.00 C ATOM 490 CG HIS A 32 8.187 0.670 -0.214 1.00 0.00 C ATOM 491 ND1 HIS A 32 9.008 -0.128 0.555 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.046 -0.035 -0.400 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.390 -1.265 0.820 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.198 -1.234 0.252 1.00 0.00 N ATOM 0 H HIS A 32 7.087 3.104 1.112 1.00 0.00 H new ATOM 0 HA HIS A 32 9.960 2.532 0.883 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.736 2.495 -1.193 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.378 1.933 -1.431 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.178 0.286 -0.957 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.791 -2.081 1.402 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.503 -1.980 0.291 1.00 0.00 H new