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 HE2:sc= 0.355 F(o=-6.1!,f=0.96) USER MOD Set 1.2: A 27 CYS SG : rot 119:sc= 0.605 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0093 K(o=-0.0093,f=-1.6!) USER MOD Single : A 18 THR OG1 : rot -72:sc= 1.13 USER MOD Single : A 19 LYS NZ :NH3+ -125:sc= 0.0155 (180deg=-0.203) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -1.7 F(o=-2.7!,f=-1.7) USER MOD Single : A 28 ASN : amide:sc= -4.67 K(o=-4.7,f=-9.7!) USER MOD Single : A 35 ASN : amide:sc= -3.03! C(o=-3!,f=-16!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.139 5.412 1.237 1.00 0.00 N ATOM 110 CA LEU A 9 -11.369 6.674 1.047 1.00 0.00 C ATOM 111 C LEU A 9 -10.357 6.829 2.184 1.00 0.00 C ATOM 112 O LEU A 9 -10.590 6.405 3.298 1.00 0.00 O ATOM 113 CB LEU A 9 -12.331 7.864 1.055 1.00 0.00 C ATOM 114 CG LEU A 9 -13.483 7.595 0.086 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.434 8.793 0.077 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.924 7.380 -1.322 1.00 0.00 C ATOM 0 HA LEU A 9 -10.842 6.639 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.718 8.026 2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.804 8.773 0.766 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.024 6.704 0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.255 8.601 -0.614 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.832 8.949 1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.893 9.684 -0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.744 7.188 -2.014 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.383 8.272 -1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.246 6.527 -1.318 1.00 0.00 H new ATOM 128 N GLY A 10 -9.233 7.434 1.911 1.00 0.00 N ATOM 129 CA GLY A 10 -8.204 7.610 2.974 1.00 0.00 C ATOM 130 C GLY A 10 -7.314 6.368 3.037 1.00 0.00 C ATOM 131 O GLY A 10 -6.424 6.272 3.859 1.00 0.00 O ATOM 0 H GLY A 10 -8.983 7.814 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.599 8.493 2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.686 7.773 3.938 1.00 0.00 H new ATOM 135 N TYR A 11 -7.547 5.416 2.176 1.00 0.00 N ATOM 136 CA TYR A 11 -6.711 4.183 2.186 1.00 0.00 C ATOM 137 C TYR A 11 -6.232 3.879 0.765 1.00 0.00 C ATOM 138 O TYR A 11 -6.873 4.233 -0.205 1.00 0.00 O ATOM 139 CB TYR A 11 -7.543 3.007 2.706 1.00 0.00 C ATOM 140 CG TYR A 11 -8.010 3.303 4.111 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.196 2.977 5.202 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.258 3.903 4.321 1.00 0.00 C ATOM 143 CE1 TYR A 11 -7.630 3.252 6.505 1.00 0.00 C ATOM 144 CE2 TYR A 11 -9.691 4.177 5.624 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.877 3.852 6.716 1.00 0.00 C ATOM 146 OH TYR A 11 -9.304 4.122 8.000 1.00 0.00 O ATOM 0 H TYR A 11 -8.280 5.439 1.467 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.849 4.334 2.835 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.400 2.838 2.054 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.948 2.094 2.694 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.234 2.514 5.039 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -9.886 4.154 3.479 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.002 3.001 7.347 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -10.653 4.639 5.787 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.190 4.540 7.969 1.00 0.00 H new ATOM 156 N PHE A 12 -5.110 3.225 0.634 1.00 0.00 N ATOM 157 CA PHE A 12 -4.593 2.898 -0.724 1.00 0.00 C ATOM 158 C PHE A 12 -3.918 1.525 -0.696 1.00 0.00 C ATOM 159 O PHE A 12 -3.324 1.136 0.289 1.00 0.00 O ATOM 160 CB PHE A 12 -3.575 3.957 -1.151 1.00 0.00 C ATOM 161 CG PHE A 12 -2.377 3.902 -0.234 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.474 4.383 1.076 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.166 3.370 -0.696 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.363 4.332 1.926 1.00 0.00 C ATOM 165 CE2 PHE A 12 -0.055 3.319 0.153 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.153 3.800 1.465 1.00 0.00 C ATOM 0 H PHE A 12 -4.530 2.903 1.409 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.421 2.882 -1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.266 3.785 -2.182 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.028 4.948 -1.116 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.407 4.794 1.432 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.090 2.999 -1.708 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.439 4.703 2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.878 2.909 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.704 3.760 2.120 1.00 0.00 H new ATOM 176 N PRO A 13 -4.013 0.799 -1.776 1.00 0.00 N ATOM 177 CA PRO A 13 -3.400 -0.555 -1.896 1.00 0.00 C ATOM 178 C PRO A 13 -1.872 -0.494 -1.975 1.00 0.00 C ATOM 179 O PRO A 13 -1.304 0.446 -2.496 1.00 0.00 O ATOM 180 CB PRO A 13 -3.992 -1.114 -3.214 1.00 0.00 C ATOM 181 CG PRO A 13 -4.364 0.096 -4.009 1.00 0.00 C ATOM 182 CD PRO A 13 -4.719 1.194 -3.005 1.00 0.00 C ATOM 0 HA PRO A 13 -3.616 -1.176 -1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.265 -1.728 -3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.861 -1.743 -3.022 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.537 0.408 -4.647 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.209 -0.117 -4.664 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.393 2.174 -3.354 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.795 1.254 -2.844 1.00 0.00 H new ATOM 190 N CYS A 14 -1.202 -1.489 -1.460 1.00 0.00 N ATOM 191 CA CYS A 14 0.287 -1.490 -1.511 1.00 0.00 C ATOM 192 C CYS A 14 0.749 -1.534 -2.969 1.00 0.00 C ATOM 193 O CYS A 14 1.836 -1.104 -3.299 1.00 0.00 O ATOM 194 CB CYS A 14 0.822 -2.718 -0.770 1.00 0.00 C ATOM 195 SG CYS A 14 0.310 -2.647 0.964 1.00 0.00 S ATOM 0 H CYS A 14 -1.622 -2.301 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 14 0.666 -0.585 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.445 -3.629 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.909 -2.752 -0.838 1.00 0.00 H new ATOM 200 N GLY A 15 -0.069 -2.050 -3.846 1.00 0.00 N ATOM 201 CA GLY A 15 0.324 -2.121 -5.281 1.00 0.00 C ATOM 202 C GLY A 15 -0.262 -3.387 -5.910 1.00 0.00 C ATOM 203 O GLY A 15 -1.233 -3.337 -6.638 1.00 0.00 O ATOM 0 H GLY A 15 -0.992 -2.425 -3.630 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.035 -1.239 -5.811 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.410 -2.127 -5.371 1.00 0.00 H new ATOM 207 N ASN A 16 0.322 -4.521 -5.636 1.00 0.00 N ATOM 208 CA ASN A 16 -0.205 -5.789 -6.215 1.00 0.00 C ATOM 209 C ASN A 16 -0.613 -6.734 -5.083 1.00 0.00 C ATOM 210 O ASN A 16 -0.814 -7.914 -5.290 1.00 0.00 O ATOM 211 CB ASN A 16 0.881 -6.451 -7.067 1.00 0.00 C ATOM 212 CG ASN A 16 1.218 -5.548 -8.256 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.444 -4.683 -8.614 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.349 -5.716 -8.885 1.00 0.00 N ATOM 0 H ASN A 16 1.141 -4.624 -5.037 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.073 -5.572 -6.838 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.773 -6.627 -6.466 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.538 -7.423 -7.421 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.584 -5.120 -9.679 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.998 -6.443 -8.583 1.00 0.00 H new ATOM 221 N ILE A 17 -0.736 -6.225 -3.888 1.00 0.00 N ATOM 222 CA ILE A 17 -1.125 -7.095 -2.743 1.00 0.00 C ATOM 223 C ILE A 17 -2.532 -6.720 -2.273 1.00 0.00 C ATOM 224 O ILE A 17 -2.878 -5.559 -2.184 1.00 0.00 O ATOM 225 CB ILE A 17 -0.135 -6.900 -1.594 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.293 -7.082 -2.117 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.412 -7.932 -0.500 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.287 -6.848 -0.977 1.00 0.00 C ATOM 0 H ILE A 17 -0.584 -5.244 -3.655 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.113 -8.138 -3.059 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.248 -5.897 -1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.418 -8.086 -2.523 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.486 -6.383 -2.931 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.294 -7.793 0.319 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.429 -7.804 -0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.299 -8.936 -0.910 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.304 -6.977 -1.348 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.167 -5.835 -0.592 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.099 -7.565 -0.177 1.00 0.00 H new ATOM 240 N THR A 18 -3.347 -7.695 -1.973 1.00 0.00 N ATOM 241 CA THR A 18 -4.730 -7.392 -1.508 1.00 0.00 C ATOM 242 C THR A 18 -4.675 -6.794 -0.100 1.00 0.00 C ATOM 243 O THR A 18 -5.239 -7.327 0.834 1.00 0.00 O ATOM 244 CB THR A 18 -5.552 -8.683 -1.480 1.00 0.00 C ATOM 245 OG1 THR A 18 -6.696 -8.497 -0.659 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.699 -9.823 -0.920 1.00 0.00 C ATOM 0 H THR A 18 -3.115 -8.687 -2.030 1.00 0.00 H new ATOM 0 HA THR A 18 -5.194 -6.679 -2.189 1.00 0.00 H new ATOM 0 HB THR A 18 -5.868 -8.934 -2.493 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.422 -8.468 0.282 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.286 -10.741 -0.901 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.822 -9.966 -1.552 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.380 -9.575 0.092 1.00 0.00 H new ATOM 254 N LYS A 19 -3.997 -5.690 0.059 1.00 0.00 N ATOM 255 CA LYS A 19 -3.903 -5.060 1.406 1.00 0.00 C ATOM 256 C LYS A 19 -3.971 -3.539 1.264 1.00 0.00 C ATOM 257 O LYS A 19 -3.332 -2.957 0.409 1.00 0.00 O ATOM 258 CB LYS A 19 -2.578 -5.454 2.061 1.00 0.00 C ATOM 259 CG LYS A 19 -2.567 -4.977 3.515 1.00 0.00 C ATOM 260 CD LYS A 19 -1.173 -5.189 4.111 1.00 0.00 C ATOM 261 CE LYS A 19 -1.234 -5.014 5.629 1.00 0.00 C ATOM 262 NZ LYS A 19 0.145 -4.849 6.166 1.00 0.00 N ATOM 0 H LYS A 19 -3.504 -5.197 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.731 -5.403 2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.447 -6.535 2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.744 -5.012 1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.839 -3.923 3.565 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.309 -5.526 4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.808 -6.186 3.864 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.470 -4.476 3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.840 -4.144 5.881 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.713 -5.880 6.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.317 -5.560 6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.834 -4.975 5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.248 -3.897 6.571 1.00 0.00 H new ATOM 276 N CYS A 20 -4.740 -2.889 2.094 1.00 0.00 N ATOM 277 CA CYS A 20 -4.847 -1.406 2.005 1.00 0.00 C ATOM 278 C CYS A 20 -4.452 -0.795 3.353 1.00 0.00 C ATOM 279 O CYS A 20 -4.735 -1.337 4.402 1.00 0.00 O ATOM 280 CB CYS A 20 -6.282 -1.018 1.641 1.00 0.00 C ATOM 281 SG CYS A 20 -6.442 -0.919 -0.160 1.00 0.00 S ATOM 0 H CYS A 20 -5.299 -3.321 2.830 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.178 -1.028 1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.981 -1.754 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.537 -0.059 2.093 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.661 -0.592 -0.470 1.00 0.00 H new ATOM 286 N LEU A 21 -3.796 0.333 3.328 1.00 0.00 N ATOM 287 CA LEU A 21 -3.380 0.981 4.604 1.00 0.00 C ATOM 288 C LEU A 21 -3.623 2.488 4.510 1.00 0.00 C ATOM 289 O LEU A 21 -3.548 3.073 3.448 1.00 0.00 O ATOM 290 CB LEU A 21 -1.892 0.717 4.848 1.00 0.00 C ATOM 291 CG LEU A 21 -1.675 -0.773 5.115 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.176 -1.069 5.174 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.320 -1.149 6.452 1.00 0.00 C ATOM 0 H LEU A 21 -3.530 0.833 2.480 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.961 0.569 5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.309 1.031 3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.542 1.304 5.697 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.129 -1.355 4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.022 -2.131 5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.286 -0.800 4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.278 -0.487 5.976 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.166 -2.211 6.644 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.865 -0.566 7.252 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.389 -0.938 6.412 1.00 0.00 H new ATOM 305 N PRO A 22 -3.913 3.109 5.621 1.00 0.00 N ATOM 306 CA PRO A 22 -4.179 4.576 5.681 1.00 0.00 C ATOM 307 C PRO A 22 -2.961 5.403 5.254 1.00 0.00 C ATOM 308 O PRO A 22 -1.834 4.957 5.343 1.00 0.00 O ATOM 309 CB PRO A 22 -4.533 4.836 7.164 1.00 0.00 C ATOM 310 CG PRO A 22 -4.011 3.654 7.914 1.00 0.00 C ATOM 311 CD PRO A 22 -4.019 2.477 6.942 1.00 0.00 C ATOM 0 HA PRO A 22 -4.975 4.871 4.997 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.076 5.759 7.520 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.610 4.941 7.298 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.003 3.844 8.283 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.633 3.442 8.783 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.186 1.799 7.129 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.933 1.891 7.032 1.00 0.00 H new ATOM 319 N GLN A 23 -3.181 6.602 4.789 1.00 0.00 N ATOM 320 CA GLN A 23 -2.039 7.453 4.351 1.00 0.00 C ATOM 321 C GLN A 23 -1.064 7.640 5.514 1.00 0.00 C ATOM 322 O GLN A 23 0.105 7.908 5.320 1.00 0.00 O ATOM 323 CB GLN A 23 -2.564 8.818 3.899 1.00 0.00 C ATOM 324 CG GLN A 23 -3.506 8.634 2.707 1.00 0.00 C ATOM 325 CD GLN A 23 -2.715 8.110 1.507 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.187 7.108 0.817 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -1.657 8.618 1.194 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.102 7.029 4.693 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.524 6.969 3.521 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.090 9.307 4.719 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.732 9.466 3.622 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.302 7.936 2.964 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.982 9.582 2.456 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.288 9.401 1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.138 8.261 0.392 1.00 0.00 H new ATOM 336 N LEU A 24 -1.535 7.503 6.723 1.00 0.00 N ATOM 337 CA LEU A 24 -0.638 7.686 7.898 1.00 0.00 C ATOM 338 C LEU A 24 0.569 6.755 7.768 1.00 0.00 C ATOM 339 O LEU A 24 1.677 7.105 8.126 1.00 0.00 O ATOM 340 CB LEU A 24 -1.402 7.352 9.181 1.00 0.00 C ATOM 341 CG LEU A 24 -0.516 7.642 10.394 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.267 9.148 10.498 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.216 7.154 11.663 1.00 0.00 C ATOM 0 H LEU A 24 -2.503 7.272 6.948 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.297 8.721 7.936 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.317 7.942 9.236 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.699 6.303 9.177 1.00 0.00 H new ATOM 0 HG LEU A 24 0.436 7.124 10.280 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.364 9.354 11.362 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.231 9.498 9.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.219 9.667 10.612 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.586 7.360 12.528 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.168 7.673 11.776 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.394 6.081 11.591 1.00 0.00 H new ATOM 355 N LEU A 25 0.366 5.570 7.259 1.00 0.00 N ATOM 356 CA LEU A 25 1.499 4.612 7.124 1.00 0.00 C ATOM 357 C LEU A 25 2.136 4.764 5.742 1.00 0.00 C ATOM 358 O LEU A 25 2.939 3.952 5.326 1.00 0.00 O ATOM 359 CB LEU A 25 0.978 3.182 7.292 1.00 0.00 C ATOM 360 CG LEU A 25 0.164 3.083 8.583 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.283 1.635 8.795 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.029 3.526 9.765 1.00 0.00 C ATOM 0 H LEU A 25 -0.536 5.224 6.931 1.00 0.00 H new ATOM 0 HA LEU A 25 2.245 4.821 7.891 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.360 2.906 6.438 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.812 2.481 7.321 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.712 3.727 8.510 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.863 1.564 9.715 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.898 1.317 7.953 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.593 0.991 8.868 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.450 3.456 10.686 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.905 2.881 9.837 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.349 4.557 9.615 1.00 0.00 H new ATOM 374 N HIS A 26 1.786 5.797 5.026 1.00 0.00 N ATOM 375 CA HIS A 26 2.378 6.002 3.674 1.00 0.00 C ATOM 376 C HIS A 26 3.724 6.717 3.810 1.00 0.00 C ATOM 377 O HIS A 26 3.813 7.789 4.377 1.00 0.00 O ATOM 378 CB HIS A 26 1.433 6.853 2.825 1.00 0.00 C ATOM 379 CG HIS A 26 2.056 7.106 1.480 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.099 6.353 0.332 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.752 8.273 1.194 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 2.808 7.040 -0.646 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.180 8.188 -0.079 1.00 0.00 N flip ATOM 0 H HIS A 26 1.116 6.508 5.319 1.00 0.00 H new ATOM 0 HA HIS A 26 2.526 5.035 3.193 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.477 6.343 2.705 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.229 7.799 3.327 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.676 5.432 0.215 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.919 9.098 1.870 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.014 6.713 -1.654 1.00 0.00 H new ATOM 392 N CYS A 27 4.771 6.135 3.295 1.00 0.00 N ATOM 393 CA CYS A 27 6.108 6.785 3.394 1.00 0.00 C ATOM 394 C CYS A 27 6.377 7.179 4.848 1.00 0.00 C ATOM 395 O CYS A 27 7.074 8.135 5.123 1.00 0.00 O ATOM 396 CB CYS A 27 6.135 8.035 2.513 1.00 0.00 C ATOM 397 SG CYS A 27 5.987 7.552 0.775 1.00 0.00 S ATOM 0 H CYS A 27 4.759 5.238 2.810 1.00 0.00 H new ATOM 0 HA CYS A 27 6.876 6.088 3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.319 8.703 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.063 8.584 2.671 1.00 0.00 H new ATOM 0 HG CYS A 27 4.915 8.084 0.267 1.00 0.00 H new ATOM 402 N ASN A 28 5.829 6.449 5.780 1.00 0.00 N ATOM 403 CA ASN A 28 6.056 6.781 7.215 1.00 0.00 C ATOM 404 C ASN A 28 7.354 6.124 7.691 1.00 0.00 C ATOM 405 O ASN A 28 7.692 6.169 8.857 1.00 0.00 O ATOM 406 CB ASN A 28 4.884 6.261 8.051 1.00 0.00 C ATOM 407 CG ASN A 28 4.885 4.731 8.035 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.511 4.120 7.191 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.207 4.082 8.940 1.00 0.00 N ATOM 0 H ASN A 28 5.234 5.638 5.610 1.00 0.00 H new ATOM 0 HA ASN A 28 6.132 7.862 7.330 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.965 6.625 9.075 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.943 6.639 7.652 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.202 3.062 8.940 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.682 4.594 9.648 1.00 0.00 H new ATOM 416 N GLY A 29 8.084 5.514 6.797 1.00 0.00 N ATOM 417 CA GLY A 29 9.364 4.864 7.197 1.00 0.00 C ATOM 418 C GLY A 29 9.065 3.609 8.019 1.00 0.00 C ATOM 419 O GLY A 29 9.742 3.313 8.984 1.00 0.00 O ATOM 0 H GLY A 29 7.849 5.438 5.807 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.943 4.602 6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.970 5.558 7.780 1.00 0.00 H new ATOM 423 N VAL A 30 8.058 2.869 7.647 1.00 0.00 N ATOM 424 CA VAL A 30 7.721 1.632 8.407 1.00 0.00 C ATOM 425 C VAL A 30 7.423 0.497 7.426 1.00 0.00 C ATOM 426 O VAL A 30 6.782 0.690 6.413 1.00 0.00 O ATOM 427 CB VAL A 30 6.492 1.889 9.279 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.209 0.657 10.139 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.754 3.093 10.186 1.00 0.00 C ATOM 0 H VAL A 30 7.453 3.067 6.850 1.00 0.00 H new ATOM 0 HA VAL A 30 8.563 1.353 9.040 1.00 0.00 H new ATOM 0 HB VAL A 30 5.631 2.093 8.642 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.333 0.841 10.761 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.023 -0.202 9.494 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.069 0.453 10.776 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.878 3.277 10.808 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.615 2.889 10.823 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.956 3.972 9.574 1.00 0.00 H new ATOM 439 N ASP A 31 7.885 -0.688 7.719 1.00 0.00 N ATOM 440 CA ASP A 31 7.624 -1.837 6.806 1.00 0.00 C ATOM 441 C ASP A 31 6.279 -2.474 7.159 1.00 0.00 C ATOM 442 O ASP A 31 6.159 -3.195 8.129 1.00 0.00 O ATOM 443 CB ASP A 31 8.738 -2.874 6.961 1.00 0.00 C ATOM 444 CG ASP A 31 8.757 -3.391 8.401 1.00 0.00 C ATOM 445 OD1 ASP A 31 8.188 -2.730 9.254 1.00 0.00 O ATOM 446 OD2 ASP A 31 9.339 -4.440 8.625 1.00 0.00 O ATOM 0 H ASP A 31 8.432 -0.910 8.551 1.00 0.00 H new ATOM 0 HA ASP A 31 7.598 -1.484 5.775 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.579 -3.701 6.269 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.701 -2.429 6.710 1.00 0.00 H new ATOM 451 N ASP A 32 5.267 -2.216 6.378 1.00 0.00 N ATOM 452 CA ASP A 32 3.931 -2.808 6.670 1.00 0.00 C ATOM 453 C ASP A 32 3.491 -3.678 5.492 1.00 0.00 C ATOM 454 O ASP A 32 3.152 -4.834 5.654 1.00 0.00 O ATOM 455 CB ASP A 32 2.912 -1.686 6.883 1.00 0.00 C ATOM 456 CG ASP A 32 3.256 -0.504 5.974 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.204 -0.676 4.767 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.565 0.552 6.500 1.00 0.00 O ATOM 0 H ASP A 32 5.307 -1.621 5.550 1.00 0.00 H new ATOM 0 HA ASP A 32 3.993 -3.419 7.570 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.907 -2.047 6.664 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.916 -1.370 7.926 1.00 0.00 H new ATOM 463 N CYS A 33 3.493 -3.134 4.305 1.00 0.00 N ATOM 464 CA CYS A 33 3.077 -3.931 3.118 1.00 0.00 C ATOM 465 C CYS A 33 4.000 -5.142 2.966 1.00 0.00 C ATOM 466 O CYS A 33 3.621 -6.157 2.418 1.00 0.00 O ATOM 467 CB CYS A 33 3.169 -3.063 1.862 1.00 0.00 C ATOM 468 SG CYS A 33 1.879 -1.795 1.910 1.00 0.00 S ATOM 0 H CYS A 33 3.765 -2.171 4.107 1.00 0.00 H new ATOM 0 HA CYS A 33 2.050 -4.270 3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.152 -2.595 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.054 -3.680 0.971 1.00 0.00 H new ATOM 473 N GLY A 34 5.209 -5.043 3.448 1.00 0.00 N ATOM 474 CA GLY A 34 6.154 -6.189 3.329 1.00 0.00 C ATOM 475 C GLY A 34 6.980 -6.042 2.050 1.00 0.00 C ATOM 476 O GLY A 34 8.175 -6.262 2.043 1.00 0.00 O ATOM 0 H GLY A 34 5.583 -4.219 3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.812 -6.222 4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.602 -7.129 3.311 1.00 0.00 H new ATOM 480 N ASN A 35 6.354 -5.671 0.966 1.00 0.00 N ATOM 481 CA ASN A 35 7.105 -5.510 -0.310 1.00 0.00 C ATOM 482 C ASN A 35 7.717 -4.109 -0.367 1.00 0.00 C ATOM 483 O ASN A 35 8.283 -3.708 -1.365 1.00 0.00 O ATOM 484 CB ASN A 35 6.150 -5.697 -1.491 1.00 0.00 C ATOM 485 CG ASN A 35 5.105 -4.580 -1.486 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.151 -3.694 -0.656 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.159 -4.583 -2.384 1.00 0.00 N ATOM 0 H ASN A 35 5.355 -5.473 0.910 1.00 0.00 H new ATOM 0 HA ASN A 35 7.898 -6.256 -0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.707 -5.684 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.660 -6.668 -1.425 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.458 -3.842 -2.389 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.120 -5.327 -3.081 1.00 0.00 H new ATOM 494 N GLN A 36 7.608 -3.362 0.697 1.00 0.00 N ATOM 495 CA GLN A 36 8.188 -1.988 0.705 1.00 0.00 C ATOM 496 C GLN A 36 7.680 -1.215 -0.513 1.00 0.00 C ATOM 497 O GLN A 36 8.335 -0.321 -1.010 1.00 0.00 O ATOM 498 CB GLN A 36 9.715 -2.077 0.653 1.00 0.00 C ATOM 499 CG GLN A 36 10.226 -2.809 1.895 1.00 0.00 C ATOM 500 CD GLN A 36 11.750 -2.931 1.825 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.339 -2.728 0.782 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.416 -3.255 2.899 1.00 0.00 N ATOM 0 H GLN A 36 7.143 -3.643 1.560 1.00 0.00 H new ATOM 0 HA GLN A 36 7.886 -1.471 1.616 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.029 -2.604 -0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.147 -1.077 0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.935 -2.267 2.795 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.774 -3.799 1.959 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.921 -3.425 3.774 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.432 -3.338 2.863 1.00 0.00 H new ATOM 511 N ALA A 37 6.516 -1.551 -0.997 1.00 0.00 N ATOM 512 CA ALA A 37 5.964 -0.832 -2.180 1.00 0.00 C ATOM 513 C ALA A 37 5.547 0.582 -1.768 1.00 0.00 C ATOM 514 O ALA A 37 5.702 1.527 -2.515 1.00 0.00 O ATOM 515 CB ALA A 37 4.747 -1.588 -2.715 1.00 0.00 C ATOM 0 H ALA A 37 5.923 -2.293 -0.624 1.00 0.00 H new ATOM 0 HA ALA A 37 6.725 -0.774 -2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.343 -1.062 -3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.044 -2.595 -3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.985 -1.647 -1.938 1.00 0.00 H new ATOM 521 N ASP A 38 5.018 0.733 -0.585 1.00 0.00 N ATOM 522 CA ASP A 38 4.595 2.086 -0.125 1.00 0.00 C ATOM 523 C ASP A 38 5.829 2.977 0.039 1.00 0.00 C ATOM 524 O ASP A 38 5.769 4.177 -0.145 1.00 0.00 O ATOM 525 CB ASP A 38 3.871 1.966 1.218 1.00 0.00 C ATOM 526 CG ASP A 38 4.664 1.046 2.146 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.717 0.585 1.733 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.208 0.817 3.254 1.00 0.00 O ATOM 0 H ASP A 38 4.860 -0.022 0.083 1.00 0.00 H new ATOM 0 HA ASP A 38 3.923 2.526 -0.862 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.760 2.951 1.673 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.867 1.570 1.067 1.00 0.00 H new ATOM 533 N GLU A 39 6.947 2.400 0.385 1.00 0.00 N ATOM 534 CA GLU A 39 8.183 3.215 0.557 1.00 0.00 C ATOM 535 C GLU A 39 8.913 3.325 -0.781 1.00 0.00 C ATOM 536 O GLU A 39 10.071 3.688 -0.840 1.00 0.00 O ATOM 537 CB GLU A 39 9.098 2.542 1.583 1.00 0.00 C ATOM 538 CG GLU A 39 8.343 2.363 2.902 1.00 0.00 C ATOM 539 CD GLU A 39 7.909 3.730 3.432 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.715 4.645 3.385 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.779 3.840 3.878 1.00 0.00 O ATOM 0 H GLU A 39 7.058 1.401 0.556 1.00 0.00 H new ATOM 0 HA GLU A 39 7.915 4.212 0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.432 1.574 1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.991 3.147 1.742 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.471 1.727 2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.979 1.863 3.632 1.00 0.00 H new ATOM 548 N ASP A 40 8.246 3.013 -1.859 1.00 0.00 N ATOM 549 CA ASP A 40 8.905 3.094 -3.193 1.00 0.00 C ATOM 550 C ASP A 40 8.929 4.551 -3.661 1.00 0.00 C ATOM 551 O ASP A 40 7.904 5.192 -3.783 1.00 0.00 O ATOM 552 CB ASP A 40 8.123 2.249 -4.200 1.00 0.00 C ATOM 553 CG ASP A 40 8.875 2.217 -5.533 1.00 0.00 C ATOM 554 OD1 ASP A 40 9.954 2.783 -5.595 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.359 1.627 -6.467 1.00 0.00 O ATOM 0 H ASP A 40 7.274 2.706 -1.873 1.00 0.00 H new ATOM 0 HA ASP A 40 9.925 2.718 -3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.994 1.236 -3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.126 2.665 -4.343 1.00 0.00 H new