USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 26 HIS :FLIP no HD1:sc= -1.16 F(o=-2.9,f=-1.2) USER MOD Set 1.2: A 27 CYS SG : rot -45:sc= -0.0704 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc=-0.00374 K(o=-0.0037,f=-1.6!) USER MOD Single : A 18 THR OG1 : rot 68:sc= 0.483 USER MOD Single : A 19 LYS NZ :NH3+ 153:sc= 0.369 (180deg=0.106) USER MOD Single : A 20 CYS SG : rot 180:sc= -1.36 USER MOD Single : A 23 GLN :FLIP amide:sc= -1.15 F(o=-1.8,f=-1.2) USER MOD Single : A 28 ASN : amide:sc= -6.97! C(o=-7!,f=-14!) USER MOD Single : A 35 ASN : amide:sc= -3.02 K(o=-3,f=-4.3!) USER MOD Single : A 36 GLN : amide:sc= -6.84! C(o=-6.8!,f=-8.7!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.195 5.291 1.547 1.00 0.00 N ATOM 110 CA LEU A 9 -11.434 6.555 1.338 1.00 0.00 C ATOM 111 C LEU A 9 -10.431 6.742 2.477 1.00 0.00 C ATOM 112 O LEU A 9 -10.673 6.346 3.600 1.00 0.00 O ATOM 113 CB LEU A 9 -12.405 7.737 1.313 1.00 0.00 C ATOM 114 CG LEU A 9 -13.556 7.432 0.352 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.491 8.640 0.276 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.992 7.136 -1.039 1.00 0.00 C ATOM 0 HA LEU A 9 -10.900 6.504 0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.793 7.924 2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.885 8.642 0.999 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.111 6.566 0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.311 8.423 -0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.892 8.853 1.267 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.937 9.507 -0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.811 6.918 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.438 8.003 -1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.325 6.275 -0.986 1.00 0.00 H new ATOM 128 N GLY A 10 -9.307 7.343 2.199 1.00 0.00 N ATOM 129 CA GLY A 10 -8.287 7.547 3.266 1.00 0.00 C ATOM 130 C GLY A 10 -7.325 6.359 3.290 1.00 0.00 C ATOM 131 O GLY A 10 -6.451 6.272 4.129 1.00 0.00 O ATOM 0 H GLY A 10 -9.051 7.702 1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.736 8.470 3.085 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.775 7.652 4.235 1.00 0.00 H new ATOM 135 N TYR A 11 -7.478 5.442 2.374 1.00 0.00 N ATOM 136 CA TYR A 11 -6.569 4.261 2.344 1.00 0.00 C ATOM 137 C TYR A 11 -6.022 4.075 0.928 1.00 0.00 C ATOM 138 O TYR A 11 -6.613 4.513 -0.039 1.00 0.00 O ATOM 139 CB TYR A 11 -7.346 3.009 2.758 1.00 0.00 C ATOM 140 CG TYR A 11 -8.071 3.272 4.056 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.310 3.926 4.046 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.505 2.864 5.270 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.981 4.171 5.251 1.00 0.00 C ATOM 144 CE2 TYR A 11 -8.176 3.109 6.474 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.415 3.762 6.463 1.00 0.00 C ATOM 146 OH TYR A 11 -10.077 4.003 7.650 1.00 0.00 O ATOM 0 H TYR A 11 -8.192 5.459 1.646 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.742 4.421 3.036 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.059 2.737 1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.664 2.167 2.874 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.747 4.241 3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.550 2.360 5.278 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.936 4.676 5.244 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.739 2.795 7.410 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.547 3.654 8.397 1.00 0.00 H new ATOM 156 N PHE A 12 -4.897 3.427 0.796 1.00 0.00 N ATOM 157 CA PHE A 12 -4.311 3.216 -0.557 1.00 0.00 C ATOM 158 C PHE A 12 -3.728 1.805 -0.645 1.00 0.00 C ATOM 159 O PHE A 12 -3.230 1.268 0.324 1.00 0.00 O ATOM 160 CB PHE A 12 -3.202 4.242 -0.799 1.00 0.00 C ATOM 161 CG PHE A 12 -2.000 3.892 0.045 1.00 0.00 C ATOM 162 CD1 PHE A 12 -1.958 4.269 1.394 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.927 3.193 -0.519 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.844 3.945 2.176 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.187 2.869 0.263 1.00 0.00 C ATOM 166 CZ PHE A 12 0.229 3.245 1.611 1.00 0.00 C ATOM 0 H PHE A 12 -4.358 3.034 1.568 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.088 3.336 -1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.928 4.255 -1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.556 5.242 -0.549 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.785 4.809 1.830 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.959 2.903 -1.559 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.812 4.235 3.216 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.014 2.329 -0.173 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.089 2.995 2.215 1.00 0.00 H new ATOM 176 N PRO A 13 -3.792 1.212 -1.807 1.00 0.00 N ATOM 177 CA PRO A 13 -3.247 -0.156 -2.046 1.00 0.00 C ATOM 178 C PRO A 13 -1.716 -0.175 -2.067 1.00 0.00 C ATOM 179 O PRO A 13 -1.082 0.737 -2.559 1.00 0.00 O ATOM 180 CB PRO A 13 -3.814 -0.536 -3.436 1.00 0.00 C ATOM 181 CG PRO A 13 -4.061 0.770 -4.116 1.00 0.00 C ATOM 182 CD PRO A 13 -4.394 1.785 -3.019 1.00 0.00 C ATOM 0 HA PRO A 13 -3.530 -0.850 -1.255 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.108 -1.147 -3.998 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.733 -1.114 -3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.183 1.084 -4.680 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.883 0.686 -4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.978 2.767 -3.245 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.471 1.913 -2.907 1.00 0.00 H new ATOM 190 N CYS A 14 -1.118 -1.206 -1.536 1.00 0.00 N ATOM 191 CA CYS A 14 0.369 -1.285 -1.531 1.00 0.00 C ATOM 192 C CYS A 14 0.878 -1.435 -2.967 1.00 0.00 C ATOM 193 O CYS A 14 2.021 -1.150 -3.264 1.00 0.00 O ATOM 194 CB CYS A 14 0.815 -2.493 -0.704 1.00 0.00 C ATOM 195 SG CYS A 14 0.204 -2.321 0.991 1.00 0.00 S ATOM 0 H CYS A 14 -1.596 -1.997 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 14 0.778 -0.374 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.433 -3.412 -1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.903 -2.566 -0.704 1.00 0.00 H new ATOM 200 N GLY A 15 0.037 -1.881 -3.861 1.00 0.00 N ATOM 201 CA GLY A 15 0.474 -2.052 -5.275 1.00 0.00 C ATOM 202 C GLY A 15 -0.203 -3.286 -5.874 1.00 0.00 C ATOM 203 O GLY A 15 -1.402 -3.315 -6.068 1.00 0.00 O ATOM 0 H GLY A 15 -0.933 -2.134 -3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.217 -1.166 -5.856 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.558 -2.161 -5.321 1.00 0.00 H new ATOM 207 N ASN A 16 0.556 -4.305 -6.168 1.00 0.00 N ATOM 208 CA ASN A 16 -0.046 -5.540 -6.746 1.00 0.00 C ATOM 209 C ASN A 16 -0.544 -6.441 -5.613 1.00 0.00 C ATOM 210 O ASN A 16 -0.922 -7.575 -5.830 1.00 0.00 O ATOM 211 CB ASN A 16 1.008 -6.287 -7.565 1.00 0.00 C ATOM 212 CG ASN A 16 1.468 -5.407 -8.730 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.803 -4.455 -9.086 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.586 -5.688 -9.342 1.00 0.00 N ATOM 0 H ASN A 16 1.567 -4.336 -6.033 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.882 -5.270 -7.391 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.858 -6.546 -6.934 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.595 -7.222 -7.943 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.902 -5.108 -10.119 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.144 -6.488 -9.043 1.00 0.00 H new ATOM 221 N ILE A 17 -0.549 -5.944 -4.407 1.00 0.00 N ATOM 222 CA ILE A 17 -1.018 -6.773 -3.261 1.00 0.00 C ATOM 223 C ILE A 17 -2.433 -6.344 -2.868 1.00 0.00 C ATOM 224 O ILE A 17 -2.758 -5.173 -2.864 1.00 0.00 O ATOM 225 CB ILE A 17 -0.076 -6.579 -2.071 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.373 -6.709 -2.545 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.364 -7.645 -1.014 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.315 -6.585 -1.346 1.00 0.00 C ATOM 0 H ILE A 17 -0.249 -5.000 -4.165 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.024 -7.824 -3.551 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.232 -5.590 -1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.520 -7.669 -3.039 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.598 -5.935 -3.279 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.307 -7.507 -0.166 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.397 -7.554 -0.678 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.208 -8.635 -1.443 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.347 -6.678 -1.683 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.174 -5.614 -0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.096 -7.375 -0.628 1.00 0.00 H new ATOM 240 N THR A 18 -3.278 -7.282 -2.536 1.00 0.00 N ATOM 241 CA THR A 18 -4.668 -6.925 -2.138 1.00 0.00 C ATOM 242 C THR A 18 -4.672 -6.421 -0.693 1.00 0.00 C ATOM 243 O THR A 18 -5.334 -6.970 0.165 1.00 0.00 O ATOM 244 CB THR A 18 -5.563 -8.163 -2.249 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.108 -9.157 -1.341 1.00 0.00 O ATOM 246 CG2 THR A 18 -5.507 -8.709 -3.676 1.00 0.00 C ATOM 0 H THR A 18 -3.065 -8.279 -2.523 1.00 0.00 H new ATOM 0 HA THR A 18 -5.045 -6.142 -2.796 1.00 0.00 H new ATOM 0 HB THR A 18 -6.591 -7.892 -2.007 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.265 -8.856 -0.421 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.144 -9.590 -3.754 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.856 -7.946 -4.372 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.480 -8.981 -3.921 1.00 0.00 H new ATOM 254 N LYS A 19 -3.938 -5.379 -0.417 1.00 0.00 N ATOM 255 CA LYS A 19 -3.897 -4.842 0.973 1.00 0.00 C ATOM 256 C LYS A 19 -3.921 -3.314 0.929 1.00 0.00 C ATOM 257 O LYS A 19 -3.292 -2.697 0.092 1.00 0.00 O ATOM 258 CB LYS A 19 -2.616 -5.314 1.663 1.00 0.00 C ATOM 259 CG LYS A 19 -2.677 -4.956 3.150 1.00 0.00 C ATOM 260 CD LYS A 19 -1.273 -5.040 3.753 1.00 0.00 C ATOM 261 CE LYS A 19 -0.827 -6.502 3.807 1.00 0.00 C ATOM 262 NZ LYS A 19 0.400 -6.617 4.644 1.00 0.00 N ATOM 0 H LYS A 19 -3.364 -4.876 -1.094 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.763 -5.202 1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.500 -6.391 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.747 -4.846 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.079 -3.951 3.277 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.350 -5.637 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.573 -4.457 3.154 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.270 -4.611 4.755 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.623 -7.121 4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.629 -6.870 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.449 -7.569 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.240 -6.453 4.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.369 -5.909 5.405 1.00 0.00 H new ATOM 276 N CYS A 20 -4.641 -2.696 1.825 1.00 0.00 N ATOM 277 CA CYS A 20 -4.699 -1.207 1.837 1.00 0.00 C ATOM 278 C CYS A 20 -4.381 -0.723 3.259 1.00 0.00 C ATOM 279 O CYS A 20 -4.722 -1.374 4.227 1.00 0.00 O ATOM 280 CB CYS A 20 -6.092 -0.748 1.401 1.00 0.00 C ATOM 281 SG CYS A 20 -6.112 -0.499 -0.391 1.00 0.00 S ATOM 0 H CYS A 20 -5.191 -3.158 2.549 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.971 -0.786 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.837 -1.492 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.357 0.178 1.911 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.296 -0.111 -0.762 1.00 0.00 H new ATOM 286 N LEU A 21 -3.731 0.400 3.391 1.00 0.00 N ATOM 287 CA LEU A 21 -3.392 0.908 4.750 1.00 0.00 C ATOM 288 C LEU A 21 -3.615 2.421 4.797 1.00 0.00 C ATOM 289 O LEU A 21 -3.487 3.106 3.802 1.00 0.00 O ATOM 290 CB LEU A 21 -1.925 0.598 5.059 1.00 0.00 C ATOM 291 CG LEU A 21 -1.757 -0.906 5.283 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.270 -1.245 5.383 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.460 -1.309 6.582 1.00 0.00 C ATOM 0 H LEU A 21 -3.420 0.988 2.617 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.029 0.423 5.490 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.292 0.927 4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.605 1.146 5.945 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.197 -1.449 4.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.151 -2.317 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.232 -0.958 4.459 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.171 -0.702 6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.341 -2.380 6.743 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.019 -0.766 7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.521 -1.068 6.511 1.00 0.00 H new ATOM 305 N PRO A 22 -3.948 2.933 5.950 1.00 0.00 N ATOM 306 CA PRO A 22 -4.176 4.394 6.150 1.00 0.00 C ATOM 307 C PRO A 22 -3.088 5.246 5.487 1.00 0.00 C ATOM 308 O PRO A 22 -1.965 4.815 5.320 1.00 0.00 O ATOM 309 CB PRO A 22 -4.124 4.549 7.664 1.00 0.00 C ATOM 310 CG PRO A 22 -4.564 3.229 8.208 1.00 0.00 C ATOM 311 CD PRO A 22 -4.143 2.171 7.190 1.00 0.00 C ATOM 0 HA PRO A 22 -5.112 4.730 5.704 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.117 4.798 8.000 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.780 5.352 8.000 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.104 3.038 9.178 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.643 3.213 8.359 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.228 1.664 7.496 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.908 1.404 7.071 1.00 0.00 H new ATOM 319 N GLN A 23 -3.414 6.451 5.110 1.00 0.00 N ATOM 320 CA GLN A 23 -2.399 7.333 4.468 1.00 0.00 C ATOM 321 C GLN A 23 -1.251 7.586 5.447 1.00 0.00 C ATOM 322 O GLN A 23 -0.124 7.811 5.052 1.00 0.00 O ATOM 323 CB GLN A 23 -3.048 8.665 4.086 1.00 0.00 C ATOM 324 CG GLN A 23 -4.080 8.433 2.981 1.00 0.00 C ATOM 325 CD GLN A 23 -3.360 8.081 1.678 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.835 7.128 0.921 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -2.357 8.680 1.343 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.340 6.864 5.219 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.012 6.848 3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.527 9.111 4.958 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.287 9.368 3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.757 7.627 3.264 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.688 9.327 2.843 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.986 9.424 1.934 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.886 8.439 0.471 1.00 0.00 H new ATOM 336 N LEU A 24 -1.526 7.550 6.722 1.00 0.00 N ATOM 337 CA LEU A 24 -0.452 7.800 7.724 1.00 0.00 C ATOM 338 C LEU A 24 0.710 6.836 7.476 1.00 0.00 C ATOM 339 O LEU A 24 1.863 7.181 7.643 1.00 0.00 O ATOM 340 CB LEU A 24 -1.007 7.577 9.132 1.00 0.00 C ATOM 341 CG LEU A 24 -2.307 8.366 9.299 1.00 0.00 C ATOM 342 CD1 LEU A 24 -2.814 8.217 10.735 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.047 9.844 9.003 1.00 0.00 C ATOM 0 H LEU A 24 -2.448 7.358 7.113 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.099 8.827 7.631 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.190 6.515 9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.278 7.896 9.877 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.056 7.982 8.607 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.740 8.779 10.854 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.999 7.164 10.948 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.065 8.601 11.427 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.973 10.407 9.122 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.298 10.227 9.696 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.685 9.952 7.981 1.00 0.00 H new ATOM 355 N LEU A 25 0.417 5.627 7.080 1.00 0.00 N ATOM 356 CA LEU A 25 1.505 4.640 6.828 1.00 0.00 C ATOM 357 C LEU A 25 1.974 4.757 5.377 1.00 0.00 C ATOM 358 O LEU A 25 2.645 3.885 4.859 1.00 0.00 O ATOM 359 CB LEU A 25 0.981 3.225 7.083 1.00 0.00 C ATOM 360 CG LEU A 25 0.289 3.175 8.446 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.123 1.735 8.758 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.254 3.671 9.525 1.00 0.00 C ATOM 0 H LEU A 25 -0.529 5.280 6.920 1.00 0.00 H new ATOM 0 HA LEU A 25 2.341 4.843 7.497 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.282 2.938 6.298 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.804 2.510 7.055 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.596 3.811 8.427 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.616 1.700 9.729 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.809 1.378 7.990 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.762 1.099 8.777 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.762 3.636 10.497 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.138 3.034 9.543 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.550 4.697 9.305 1.00 0.00 H new ATOM 374 N HIS A 26 1.627 5.827 4.714 1.00 0.00 N ATOM 375 CA HIS A 26 2.053 5.996 3.296 1.00 0.00 C ATOM 376 C HIS A 26 3.480 6.547 3.256 1.00 0.00 C ATOM 377 O HIS A 26 3.739 7.656 3.677 1.00 0.00 O ATOM 378 CB HIS A 26 1.111 6.972 2.591 1.00 0.00 C ATOM 379 CG HIS A 26 1.531 7.128 1.156 1.00 0.00 C ATOM 380 ND1 HIS A 26 1.228 6.406 0.027 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.382 8.143 0.739 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 1.879 6.963 -1.068 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 2.560 8.004 -0.587 1.00 0.00 N flip ATOM 0 H HIS A 26 1.067 6.591 5.093 1.00 0.00 H new ATOM 0 HA HIS A 26 2.020 5.031 2.790 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.086 6.606 2.643 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.130 7.939 3.094 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.821 8.905 1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.841 6.624 -2.093 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.144 8.619 -1.154 1.00 0.00 H new ATOM 392 N CYS A 27 4.408 5.779 2.753 1.00 0.00 N ATOM 393 CA CYS A 27 5.816 6.262 2.682 1.00 0.00 C ATOM 394 C CYS A 27 6.214 6.871 4.028 1.00 0.00 C ATOM 395 O CYS A 27 6.904 7.870 4.088 1.00 0.00 O ATOM 396 CB CYS A 27 5.937 7.322 1.586 1.00 0.00 C ATOM 397 SG CYS A 27 5.303 6.653 0.028 1.00 0.00 S ATOM 0 H CYS A 27 4.252 4.839 2.389 1.00 0.00 H new ATOM 0 HA CYS A 27 6.476 5.426 2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.378 8.215 1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.978 7.622 1.469 1.00 0.00 H new ATOM 0 HG CYS A 27 5.758 5.447 -0.144 1.00 0.00 H new ATOM 402 N ASN A 28 5.784 6.279 5.109 1.00 0.00 N ATOM 403 CA ASN A 28 6.138 6.825 6.448 1.00 0.00 C ATOM 404 C ASN A 28 7.447 6.194 6.927 1.00 0.00 C ATOM 405 O ASN A 28 7.858 6.373 8.056 1.00 0.00 O ATOM 406 CB ASN A 28 5.021 6.500 7.442 1.00 0.00 C ATOM 407 CG ASN A 28 4.994 4.994 7.707 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.567 4.225 6.961 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.348 4.537 8.744 1.00 0.00 N ATOM 0 H ASN A 28 5.203 5.441 5.122 1.00 0.00 H new ATOM 0 HA ASN A 28 6.260 7.906 6.379 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.181 7.041 8.375 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.060 6.827 7.045 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.324 3.534 8.929 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.867 5.183 9.370 1.00 0.00 H new ATOM 416 N GLY A 29 8.106 5.455 6.076 1.00 0.00 N ATOM 417 CA GLY A 29 9.391 4.820 6.479 1.00 0.00 C ATOM 418 C GLY A 29 9.112 3.660 7.437 1.00 0.00 C ATOM 419 O GLY A 29 9.903 3.357 8.308 1.00 0.00 O ATOM 0 H GLY A 29 7.809 5.264 5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.921 4.458 5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.036 5.555 6.960 1.00 0.00 H new ATOM 423 N VAL A 30 7.991 3.010 7.285 1.00 0.00 N ATOM 424 CA VAL A 30 7.663 1.870 8.187 1.00 0.00 C ATOM 425 C VAL A 30 7.310 0.640 7.348 1.00 0.00 C ATOM 426 O VAL A 30 6.623 0.734 6.350 1.00 0.00 O ATOM 427 CB VAL A 30 6.472 2.245 9.070 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.191 1.112 10.058 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.795 3.526 9.844 1.00 0.00 C ATOM 0 H VAL A 30 7.288 3.219 6.576 1.00 0.00 H new ATOM 0 HA VAL A 30 8.524 1.645 8.816 1.00 0.00 H new ATOM 0 HB VAL A 30 5.594 2.408 8.445 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.342 1.380 10.687 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.962 0.199 9.509 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.069 0.949 10.683 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.947 3.794 10.474 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.673 3.362 10.469 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.995 4.335 9.141 1.00 0.00 H new ATOM 439 N ASP A 31 7.775 -0.512 7.744 1.00 0.00 N ATOM 440 CA ASP A 31 7.464 -1.748 6.971 1.00 0.00 C ATOM 441 C ASP A 31 6.092 -2.281 7.390 1.00 0.00 C ATOM 442 O ASP A 31 5.893 -2.687 8.518 1.00 0.00 O ATOM 443 CB ASP A 31 8.530 -2.808 7.251 1.00 0.00 C ATOM 444 CG ASP A 31 8.527 -3.155 8.741 1.00 0.00 C ATOM 445 OD1 ASP A 31 8.015 -2.362 9.513 1.00 0.00 O ATOM 446 OD2 ASP A 31 9.035 -4.210 9.085 1.00 0.00 O ATOM 0 H ASP A 31 8.357 -0.652 8.570 1.00 0.00 H new ATOM 0 HA ASP A 31 7.454 -1.516 5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.334 -3.702 6.658 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.512 -2.439 6.955 1.00 0.00 H new ATOM 451 N ASP A 32 5.146 -2.283 6.492 1.00 0.00 N ATOM 452 CA ASP A 32 3.791 -2.792 6.841 1.00 0.00 C ATOM 453 C ASP A 32 3.241 -3.618 5.676 1.00 0.00 C ATOM 454 O ASP A 32 2.803 -4.738 5.849 1.00 0.00 O ATOM 455 CB ASP A 32 2.857 -1.610 7.111 1.00 0.00 C ATOM 456 CG ASP A 32 3.192 -0.465 6.154 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.188 -0.699 4.956 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.446 0.627 6.634 1.00 0.00 O ATOM 0 H ASP A 32 5.253 -1.954 5.532 1.00 0.00 H new ATOM 0 HA ASP A 32 3.856 -3.417 7.732 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.819 -1.916 6.980 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.963 -1.278 8.144 1.00 0.00 H new ATOM 463 N CYS A 33 3.262 -3.075 4.489 1.00 0.00 N ATOM 464 CA CYS A 33 2.743 -3.831 3.315 1.00 0.00 C ATOM 465 C CYS A 33 3.488 -5.161 3.181 1.00 0.00 C ATOM 466 O CYS A 33 2.904 -6.177 2.863 1.00 0.00 O ATOM 467 CB CYS A 33 2.956 -3.007 2.044 1.00 0.00 C ATOM 468 SG CYS A 33 1.794 -1.620 2.021 1.00 0.00 S ATOM 0 H CYS A 33 3.616 -2.141 4.282 1.00 0.00 H new ATOM 0 HA CYS A 33 1.680 -4.024 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.981 -2.637 2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.809 -3.633 1.164 1.00 0.00 H new ATOM 473 N GLY A 34 4.771 -5.164 3.422 1.00 0.00 N ATOM 474 CA GLY A 34 5.547 -6.432 3.308 1.00 0.00 C ATOM 475 C GLY A 34 6.847 -6.169 2.543 1.00 0.00 C ATOM 476 O GLY A 34 7.920 -6.148 3.112 1.00 0.00 O ATOM 0 H GLY A 34 5.315 -4.345 3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.770 -6.825 4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.955 -7.188 2.791 1.00 0.00 H new ATOM 480 N ASN A 35 6.758 -5.968 1.257 1.00 0.00 N ATOM 481 CA ASN A 35 7.988 -5.707 0.458 1.00 0.00 C ATOM 482 C ASN A 35 8.302 -4.210 0.480 1.00 0.00 C ATOM 483 O ASN A 35 9.002 -3.699 -0.371 1.00 0.00 O ATOM 484 CB ASN A 35 7.764 -6.159 -0.988 1.00 0.00 C ATOM 485 CG ASN A 35 6.749 -5.234 -1.661 1.00 0.00 C ATOM 486 OD1 ASN A 35 7.116 -4.365 -2.427 1.00 0.00 O ATOM 487 ND2 ASN A 35 5.478 -5.383 -1.405 1.00 0.00 N ATOM 0 H ASN A 35 5.887 -5.973 0.725 1.00 0.00 H new ATOM 0 HA ASN A 35 8.823 -6.261 0.887 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.706 -6.142 -1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.403 -7.187 -1.007 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.793 -4.770 -1.848 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.169 -6.112 -0.762 1.00 0.00 H new ATOM 494 N GLN A 36 7.789 -3.502 1.448 1.00 0.00 N ATOM 495 CA GLN A 36 8.059 -2.039 1.527 1.00 0.00 C ATOM 496 C GLN A 36 7.684 -1.380 0.199 1.00 0.00 C ATOM 497 O GLN A 36 8.377 -0.513 -0.292 1.00 0.00 O ATOM 498 CB GLN A 36 9.545 -1.809 1.810 1.00 0.00 C ATOM 499 CG GLN A 36 9.893 -2.353 3.197 1.00 0.00 C ATOM 500 CD GLN A 36 9.848 -3.882 3.170 1.00 0.00 C ATOM 501 OE1 GLN A 36 10.267 -4.498 2.210 1.00 0.00 O ATOM 502 NE2 GLN A 36 9.352 -4.526 4.192 1.00 0.00 N ATOM 0 H GLN A 36 7.194 -3.874 2.188 1.00 0.00 H new ATOM 0 HA GLN A 36 7.465 -1.602 2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.151 -2.304 1.051 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.775 -0.745 1.757 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.885 -2.013 3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.190 -1.971 3.937 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.000 -4.010 4.998 1.00 0.00 H new ATOM 0 HE22 GLN A 36 9.317 -5.545 4.184 1.00 0.00 H new ATOM 511 N ALA A 37 6.590 -1.787 -0.387 1.00 0.00 N ATOM 512 CA ALA A 37 6.169 -1.180 -1.681 1.00 0.00 C ATOM 513 C ALA A 37 5.724 0.266 -1.445 1.00 0.00 C ATOM 514 O ALA A 37 5.969 1.139 -2.253 1.00 0.00 O ATOM 515 CB ALA A 37 5.004 -1.982 -2.265 1.00 0.00 C ATOM 0 H ALA A 37 5.971 -2.513 -0.026 1.00 0.00 H new ATOM 0 HA ALA A 37 7.006 -1.194 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.695 -1.539 -3.212 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.319 -3.012 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.167 -1.968 -1.568 1.00 0.00 H new ATOM 521 N ASP A 38 5.074 0.525 -0.344 1.00 0.00 N ATOM 522 CA ASP A 38 4.613 1.914 -0.060 1.00 0.00 C ATOM 523 C ASP A 38 5.826 2.835 0.083 1.00 0.00 C ATOM 524 O ASP A 38 5.770 4.005 -0.235 1.00 0.00 O ATOM 525 CB ASP A 38 3.805 1.927 1.239 1.00 0.00 C ATOM 526 CG ASP A 38 4.534 1.104 2.303 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.696 0.796 2.092 1.00 0.00 O ATOM 528 OD2 ASP A 38 3.918 0.796 3.310 1.00 0.00 O ATOM 0 H ASP A 38 4.842 -0.164 0.371 1.00 0.00 H new ATOM 0 HA ASP A 38 3.987 2.264 -0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.671 2.952 1.586 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.810 1.516 1.065 1.00 0.00 H new ATOM 533 N GLU A 39 6.924 2.315 0.562 1.00 0.00 N ATOM 534 CA GLU A 39 8.140 3.161 0.723 1.00 0.00 C ATOM 535 C GLU A 39 8.872 3.263 -0.616 1.00 0.00 C ATOM 536 O GLU A 39 9.985 3.745 -0.691 1.00 0.00 O ATOM 537 CB GLU A 39 9.066 2.529 1.764 1.00 0.00 C ATOM 538 CG GLU A 39 8.627 2.957 3.166 1.00 0.00 C ATOM 539 CD GLU A 39 7.207 2.453 3.432 1.00 0.00 C ATOM 540 OE1 GLU A 39 7.076 1.341 3.918 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.275 3.186 3.146 1.00 0.00 O ATOM 0 H GLU A 39 7.031 1.342 0.848 1.00 0.00 H new ATOM 0 HA GLU A 39 7.848 4.158 1.053 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.038 1.443 1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.096 2.837 1.584 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.313 2.555 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.661 4.043 3.254 1.00 0.00 H new ATOM 548 N ASP A 40 8.257 2.810 -1.675 1.00 0.00 N ATOM 549 CA ASP A 40 8.918 2.885 -3.009 1.00 0.00 C ATOM 550 C ASP A 40 9.202 4.348 -3.356 1.00 0.00 C ATOM 551 O ASP A 40 9.054 5.230 -2.535 1.00 0.00 O ATOM 552 CB ASP A 40 7.997 2.279 -4.068 1.00 0.00 C ATOM 553 CG ASP A 40 6.678 3.055 -4.104 1.00 0.00 C ATOM 554 OD1 ASP A 40 6.617 4.107 -3.490 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.754 2.584 -4.744 1.00 0.00 O ATOM 0 H ASP A 40 7.327 2.392 -1.674 1.00 0.00 H new ATOM 0 HA ASP A 40 9.856 2.330 -2.982 1.00 0.00 H new ATOM 0 HB2 ASP A 40 8.478 2.313 -5.046 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.807 1.230 -3.843 1.00 0.00 H new