USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 164:sc= 0.391 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= 0.495 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.0821 K(o=0.97,f=-1.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.146 USER MOD Single : A 27 GLN : amide:sc= -0.521 K(o=-0.52,f=-3.5!) USER MOD Single : A 32 GLN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -0.884 13.692 -5.453 1.00 0.00 N ATOM 126 CA PRO A 12 -0.223 13.285 -4.209 1.00 0.00 C ATOM 127 C PRO A 12 -0.504 11.829 -3.854 1.00 0.00 C ATOM 128 O PRO A 12 0.275 11.192 -3.145 1.00 0.00 O ATOM 129 CB PRO A 12 -0.833 14.219 -3.161 1.00 0.00 C ATOM 130 CG PRO A 12 -2.160 14.601 -3.720 1.00 0.00 C ATOM 131 CD PRO A 12 -1.984 14.641 -5.213 1.00 0.00 C ATOM 0 HA PRO A 12 0.862 13.355 -4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.938 13.719 -2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.205 15.095 -2.998 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.926 13.879 -3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.480 15.571 -3.339 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.894 14.341 -5.733 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.733 15.643 -5.561 1.00 0.00 H new ATOM 139 N TYR A 13 -1.620 11.308 -4.351 1.00 0.00 N ATOM 140 CA TYR A 13 -2.005 9.928 -4.083 1.00 0.00 C ATOM 141 C TYR A 13 -1.619 9.020 -5.247 1.00 0.00 C ATOM 142 O TYR A 13 -2.212 9.084 -6.322 1.00 0.00 O ATOM 143 CB TYR A 13 -3.510 9.835 -3.828 1.00 0.00 C ATOM 144 CG TYR A 13 -4.032 10.904 -2.894 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.966 10.743 -1.516 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.590 12.076 -3.391 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.443 11.717 -0.659 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.068 13.055 -2.542 1.00 0.00 C ATOM 149 CZ TYR A 13 -4.993 12.871 -1.177 1.00 0.00 C ATOM 150 OH TYR A 13 -5.467 13.844 -0.328 1.00 0.00 O ATOM 0 H TYR A 13 -2.274 11.821 -4.942 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.472 9.596 -3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.037 9.907 -4.780 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.740 8.855 -3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.535 9.841 -1.107 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.651 12.224 -4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.385 11.575 0.410 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.498 13.960 -2.945 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.821 14.592 -0.853 1.00 0.00 H new ATOM 160 N GLY A 14 -0.618 8.173 -5.022 1.00 0.00 N ATOM 161 CA GLY A 14 -0.169 7.263 -6.059 1.00 0.00 C ATOM 162 C GLY A 14 -0.081 5.829 -5.575 1.00 0.00 C ATOM 163 O GLY A 14 0.471 5.559 -4.508 1.00 0.00 O ATOM 0 H GLY A 14 -0.111 8.101 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.854 7.316 -6.906 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.809 7.582 -6.419 1.00 0.00 H new ATOM 167 N CYS A 15 -0.629 4.907 -6.359 1.00 0.00 N ATOM 168 CA CYS A 15 -0.613 3.493 -6.004 1.00 0.00 C ATOM 169 C CYS A 15 0.818 2.969 -5.924 1.00 0.00 C ATOM 170 O CYS A 15 1.687 3.387 -6.689 1.00 0.00 O ATOM 171 CB CYS A 15 -1.409 2.680 -7.027 1.00 0.00 C ATOM 172 SG CYS A 15 -1.988 1.068 -6.406 1.00 0.00 S ATOM 0 H CYS A 15 -1.090 5.114 -7.245 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.077 3.385 -5.024 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.271 3.265 -7.349 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.788 2.516 -7.908 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.924 0.613 -7.185 1.00 0.00 H new ATOM 177 N SER A 16 1.055 2.051 -4.993 1.00 0.00 N ATOM 178 CA SER A 16 2.380 1.471 -4.809 1.00 0.00 C ATOM 179 C SER A 16 2.538 0.202 -5.642 1.00 0.00 C ATOM 180 O SER A 16 3.461 0.088 -6.448 1.00 0.00 O ATOM 181 CB SER A 16 2.624 1.159 -3.332 1.00 0.00 C ATOM 182 OG SER A 16 3.141 2.289 -2.650 1.00 0.00 O ATOM 0 H SER A 16 0.346 1.692 -4.354 1.00 0.00 H new ATOM 0 HA SER A 16 3.118 2.200 -5.145 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.691 0.844 -2.865 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.322 0.326 -3.244 1.00 0.00 H new ATOM 0 HG SER A 16 3.287 2.064 -1.707 1.00 0.00 H new ATOM 188 N GLN A 17 1.631 -0.748 -5.439 1.00 0.00 N ATOM 189 CA GLN A 17 1.670 -2.009 -6.170 1.00 0.00 C ATOM 190 C GLN A 17 1.918 -1.769 -7.656 1.00 0.00 C ATOM 191 O GLN A 17 2.674 -2.501 -8.296 1.00 0.00 O ATOM 192 CB GLN A 17 0.361 -2.775 -5.976 1.00 0.00 C ATOM 193 CG GLN A 17 0.193 -3.350 -4.578 1.00 0.00 C ATOM 194 CD GLN A 17 0.987 -4.625 -4.373 1.00 0.00 C ATOM 195 OE1 GLN A 17 0.582 -5.700 -4.816 1.00 0.00 O ATOM 196 NE2 GLN A 17 2.125 -4.512 -3.698 1.00 0.00 N ATOM 0 H GLN A 17 0.861 -0.669 -4.775 1.00 0.00 H new ATOM 0 HA GLN A 17 2.493 -2.604 -5.775 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.475 -2.109 -6.189 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.314 -3.587 -6.702 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.508 -2.608 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.863 -3.551 -4.396 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.423 -3.601 -3.349 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.702 -5.336 -3.529 1.00 0.00 H new ATOM 205 N CYS A 18 1.276 -0.741 -8.199 1.00 0.00 N ATOM 206 CA CYS A 18 1.425 -0.405 -9.610 1.00 0.00 C ATOM 207 C CYS A 18 1.703 1.085 -9.788 1.00 0.00 C ATOM 208 O CYS A 18 1.839 1.822 -8.812 1.00 0.00 O ATOM 209 CB CYS A 18 0.165 -0.795 -10.385 1.00 0.00 C ATOM 210 SG CYS A 18 -1.334 0.102 -9.867 1.00 0.00 S ATOM 0 H CYS A 18 0.647 -0.126 -7.683 1.00 0.00 H new ATOM 0 HA CYS A 18 2.273 -0.965 -10.003 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.334 -0.615 -11.447 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.005 -1.865 -10.266 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.285 0.326 -8.587 1.00 0.00 H new ATOM 215 N ALA A 19 1.788 1.520 -11.041 1.00 0.00 N ATOM 216 CA ALA A 19 2.048 2.921 -11.347 1.00 0.00 C ATOM 217 C ALA A 19 0.756 3.659 -11.681 1.00 0.00 C ATOM 218 O ALA A 19 0.478 3.950 -12.845 1.00 0.00 O ATOM 219 CB ALA A 19 3.036 3.035 -12.498 1.00 0.00 C ATOM 0 H ALA A 19 1.681 0.922 -11.860 1.00 0.00 H new ATOM 0 HA ALA A 19 2.483 3.386 -10.462 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.221 4.087 -12.716 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.973 2.551 -12.222 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.623 2.549 -13.382 1.00 0.00 H new ATOM 225 N LYS A 20 -0.032 3.959 -10.654 1.00 0.00 N ATOM 226 CA LYS A 20 -1.295 4.664 -10.837 1.00 0.00 C ATOM 227 C LYS A 20 -1.380 5.878 -9.918 1.00 0.00 C ATOM 228 O LYS A 20 -0.796 5.891 -8.834 1.00 0.00 O ATOM 229 CB LYS A 20 -2.471 3.723 -10.567 1.00 0.00 C ATOM 230 CG LYS A 20 -2.703 2.706 -11.671 1.00 0.00 C ATOM 231 CD LYS A 20 -3.660 3.236 -12.726 1.00 0.00 C ATOM 232 CE LYS A 20 -2.918 3.966 -13.835 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.792 4.219 -15.014 1.00 0.00 N ATOM 0 H LYS A 20 0.182 3.724 -9.685 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.343 5.009 -11.870 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.295 3.195 -9.630 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.376 4.315 -10.434 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.751 2.450 -12.137 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.105 1.788 -11.242 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.229 2.409 -13.151 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.378 3.912 -12.261 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.538 4.914 -13.455 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.054 3.377 -14.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.249 4.718 -15.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.135 3.313 -15.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.603 4.803 -14.726 1.00 0.00 H new ATOM 247 N THR A 21 -2.112 6.897 -10.357 1.00 0.00 N ATOM 248 CA THR A 21 -2.273 8.115 -9.573 1.00 0.00 C ATOM 249 C THR A 21 -3.745 8.402 -9.299 1.00 0.00 C ATOM 250 O THR A 21 -4.627 7.884 -9.985 1.00 0.00 O ATOM 251 CB THR A 21 -1.649 9.329 -10.287 1.00 0.00 C ATOM 252 OG1 THR A 21 -2.035 9.338 -11.666 1.00 0.00 O ATOM 253 CG2 THR A 21 -0.132 9.299 -10.180 1.00 0.00 C ATOM 0 H THR A 21 -2.603 6.903 -11.251 1.00 0.00 H new ATOM 0 HA THR A 21 -1.755 7.953 -8.628 1.00 0.00 H new ATOM 0 HB THR A 21 -2.014 10.235 -9.802 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.636 10.114 -12.112 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.286 10.166 -10.692 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.159 9.322 -9.130 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.247 8.387 -10.642 1.00 0.00 H new ATOM 261 N PHE A 22 -4.004 9.231 -8.294 1.00 0.00 N ATOM 262 CA PHE A 22 -5.371 9.587 -7.929 1.00 0.00 C ATOM 263 C PHE A 22 -5.405 10.916 -7.180 1.00 0.00 C ATOM 264 O PHE A 22 -4.447 11.283 -6.500 1.00 0.00 O ATOM 265 CB PHE A 22 -5.994 8.487 -7.068 1.00 0.00 C ATOM 266 CG PHE A 22 -5.998 7.138 -7.728 1.00 0.00 C ATOM 267 CD1 PHE A 22 -4.864 6.342 -7.715 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.136 6.666 -8.362 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.866 5.100 -8.323 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.144 5.425 -8.972 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.007 4.641 -8.951 1.00 0.00 C ATOM 0 H PHE A 22 -3.286 9.669 -7.717 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.950 9.692 -8.846 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.448 8.420 -6.127 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.019 8.766 -6.823 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.969 6.695 -7.225 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.028 7.275 -8.380 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.975 4.489 -8.307 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.037 5.070 -9.464 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.010 3.671 -9.425 1.00 0.00 H new ATOM 281 N SER A 23 -6.517 11.633 -7.312 1.00 0.00 N ATOM 282 CA SER A 23 -6.676 12.924 -6.652 1.00 0.00 C ATOM 283 C SER A 23 -7.362 12.761 -5.299 1.00 0.00 C ATOM 284 O SER A 23 -7.130 13.541 -4.374 1.00 0.00 O ATOM 285 CB SER A 23 -7.484 13.876 -7.536 1.00 0.00 C ATOM 286 OG SER A 23 -6.828 14.105 -8.771 1.00 0.00 O ATOM 0 H SER A 23 -7.320 11.342 -7.869 1.00 0.00 H new ATOM 0 HA SER A 23 -5.684 13.346 -6.488 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.473 13.456 -7.718 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.630 14.823 -7.017 1.00 0.00 H new ATOM 0 HG SER A 23 -7.365 14.715 -9.319 1.00 0.00 H new ATOM 292 N LEU A 24 -8.209 11.743 -5.191 1.00 0.00 N ATOM 293 CA LEU A 24 -8.931 11.477 -3.952 1.00 0.00 C ATOM 294 C LEU A 24 -8.558 10.109 -3.388 1.00 0.00 C ATOM 295 O LEU A 24 -8.670 9.092 -4.072 1.00 0.00 O ATOM 296 CB LEU A 24 -10.440 11.548 -4.192 1.00 0.00 C ATOM 297 CG LEU A 24 -10.948 12.803 -4.902 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.321 12.555 -5.507 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.993 13.980 -3.939 1.00 0.00 C ATOM 0 H LEU A 24 -8.412 11.089 -5.946 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.649 12.239 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.736 10.678 -4.778 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.945 11.470 -3.229 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.256 13.046 -5.709 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.666 13.459 -6.008 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.259 11.741 -6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.023 12.287 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.357 14.864 -4.462 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.662 13.747 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.992 14.173 -3.553 1.00 0.00 H new ATOM 311 N LYS A 25 -8.116 10.093 -2.135 1.00 0.00 N ATOM 312 CA LYS A 25 -7.729 8.850 -1.476 1.00 0.00 C ATOM 313 C LYS A 25 -8.771 7.762 -1.714 1.00 0.00 C ATOM 314 O LYS A 25 -8.430 6.622 -2.029 1.00 0.00 O ATOM 315 CB LYS A 25 -7.549 9.080 0.026 1.00 0.00 C ATOM 316 CG LYS A 25 -6.627 8.072 0.689 1.00 0.00 C ATOM 317 CD LYS A 25 -6.399 8.405 2.154 1.00 0.00 C ATOM 318 CE LYS A 25 -5.686 7.274 2.879 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.722 7.452 4.357 1.00 0.00 N ATOM 0 H LYS A 25 -8.017 10.926 -1.555 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.782 8.521 -1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.153 10.083 0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.525 9.041 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.057 7.074 0.604 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.671 8.053 0.166 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.809 9.318 2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.356 8.601 2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.151 6.324 2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.650 7.225 2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.226 6.661 4.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.255 8.346 4.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.710 7.474 4.680 1.00 0.00 H new ATOM 333 N SER A 26 -10.041 8.121 -1.562 1.00 0.00 N ATOM 334 CA SER A 26 -11.133 7.174 -1.757 1.00 0.00 C ATOM 335 C SER A 26 -10.924 6.361 -3.031 1.00 0.00 C ATOM 336 O SER A 26 -10.969 5.132 -3.009 1.00 0.00 O ATOM 337 CB SER A 26 -12.471 7.912 -1.823 1.00 0.00 C ATOM 338 OG SER A 26 -12.484 8.852 -2.883 1.00 0.00 O ATOM 0 H SER A 26 -10.340 9.062 -1.304 1.00 0.00 H new ATOM 0 HA SER A 26 -11.145 6.491 -0.908 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.279 7.194 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.655 8.423 -0.878 1.00 0.00 H new ATOM 0 HG SER A 26 -13.351 9.309 -2.904 1.00 0.00 H new ATOM 344 N GLN A 27 -10.697 7.058 -4.140 1.00 0.00 N ATOM 345 CA GLN A 27 -10.482 6.402 -5.424 1.00 0.00 C ATOM 346 C GLN A 27 -9.399 5.334 -5.315 1.00 0.00 C ATOM 347 O GLN A 27 -9.634 4.163 -5.615 1.00 0.00 O ATOM 348 CB GLN A 27 -10.097 7.430 -6.489 1.00 0.00 C ATOM 349 CG GLN A 27 -11.259 8.295 -6.949 1.00 0.00 C ATOM 350 CD GLN A 27 -12.259 7.528 -7.793 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.221 6.299 -7.856 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.159 8.252 -8.447 1.00 0.00 N ATOM 0 H GLN A 27 -10.657 8.077 -4.175 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.414 5.919 -5.717 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.311 8.073 -6.094 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.680 6.909 -7.351 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.766 8.709 -6.078 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.875 9.138 -7.524 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.153 9.269 -8.365 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.857 7.792 -9.031 1.00 0.00 H new ATOM 361 N LEU A 28 -8.211 5.745 -4.886 1.00 0.00 N ATOM 362 CA LEU A 28 -7.090 4.824 -4.738 1.00 0.00 C ATOM 363 C LEU A 28 -7.494 3.602 -3.919 1.00 0.00 C ATOM 364 O LEU A 28 -7.317 2.464 -4.356 1.00 0.00 O ATOM 365 CB LEU A 28 -5.908 5.531 -4.071 1.00 0.00 C ATOM 366 CG LEU A 28 -4.818 4.623 -3.501 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.051 3.940 -4.623 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.872 5.418 -2.613 1.00 0.00 C ATOM 0 H LEU A 28 -7.999 6.711 -4.634 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.792 4.490 -5.732 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.451 6.199 -4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.292 6.155 -3.264 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.294 3.853 -2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.279 3.298 -4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.737 3.338 -5.218 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.586 4.694 -5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.103 4.756 -2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.403 6.209 -3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.432 5.859 -1.788 1.00 0.00 H new ATOM 380 N ILE A 29 -8.038 3.845 -2.732 1.00 0.00 N ATOM 381 CA ILE A 29 -8.471 2.764 -1.855 1.00 0.00 C ATOM 382 C ILE A 29 -9.335 1.758 -2.607 1.00 0.00 C ATOM 383 O ILE A 29 -9.148 0.548 -2.483 1.00 0.00 O ATOM 384 CB ILE A 29 -9.261 3.302 -0.647 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.391 4.255 0.176 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.757 2.151 0.216 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.167 5.038 1.212 1.00 0.00 C ATOM 0 H ILE A 29 -8.190 4.781 -2.355 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.569 2.267 -1.497 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.126 3.855 -1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.610 3.682 0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.893 4.953 -0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.313 2.547 1.066 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.408 1.507 -0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.906 1.574 0.577 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.487 5.693 1.758 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.931 5.639 0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.643 4.348 1.908 1.00 0.00 H new ATOM 399 N VAL A 30 -10.282 2.267 -3.388 1.00 0.00 N ATOM 400 CA VAL A 30 -11.174 1.414 -4.164 1.00 0.00 C ATOM 401 C VAL A 30 -10.415 0.679 -5.262 1.00 0.00 C ATOM 402 O VAL A 30 -10.588 -0.525 -5.453 1.00 0.00 O ATOM 403 CB VAL A 30 -12.316 2.228 -4.801 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.175 1.339 -5.688 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.159 2.895 -3.724 1.00 0.00 C ATOM 0 H VAL A 30 -10.451 3.267 -3.500 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.598 0.687 -3.471 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.879 3.009 -5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.977 1.931 -6.129 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.560 0.913 -6.481 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.605 0.535 -5.090 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.961 3.466 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.588 2.133 -3.073 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.533 3.565 -3.135 1.00 0.00 H new ATOM 415 N HIS A 31 -9.572 1.411 -5.983 1.00 0.00 N ATOM 416 CA HIS A 31 -8.784 0.829 -7.064 1.00 0.00 C ATOM 417 C HIS A 31 -7.918 -0.317 -6.547 1.00 0.00 C ATOM 418 O HIS A 31 -7.776 -1.345 -7.208 1.00 0.00 O ATOM 419 CB HIS A 31 -7.903 1.896 -7.714 1.00 0.00 C ATOM 420 CG HIS A 31 -6.676 1.342 -8.370 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.684 0.784 -9.631 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.397 1.264 -7.933 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.463 0.385 -9.941 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.663 0.665 -8.928 1.00 0.00 N ATOM 0 H HIS A 31 -9.417 2.409 -5.838 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.473 0.434 -7.811 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.490 2.436 -8.457 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.604 2.620 -6.956 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.023 1.608 -6.980 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.169 -0.089 -10.866 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.663 0.468 -8.891 1.00 0.00 H new ATOM 432 N GLN A 32 -7.341 -0.129 -5.365 1.00 0.00 N ATOM 433 CA GLN A 32 -6.487 -1.146 -4.762 1.00 0.00 C ATOM 434 C GLN A 32 -7.104 -2.533 -4.913 1.00 0.00 C ATOM 435 O GLN A 32 -6.426 -3.487 -5.296 1.00 0.00 O ATOM 436 CB GLN A 32 -6.255 -0.836 -3.282 1.00 0.00 C ATOM 437 CG GLN A 32 -5.044 0.046 -3.028 1.00 0.00 C ATOM 438 CD GLN A 32 -4.483 -0.122 -1.630 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.555 -0.901 -1.410 1.00 0.00 O ATOM 440 NE2 GLN A 32 -5.044 0.610 -0.675 1.00 0.00 N ATOM 0 H GLN A 32 -7.449 0.717 -4.806 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.529 -1.135 -5.282 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.141 -0.347 -2.879 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -6.132 -1.773 -2.738 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.269 -0.189 -3.757 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.320 1.089 -3.182 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.811 1.243 -0.902 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.708 0.539 0.285 1.00 0.00 H new ATOM 449 N ARG A 33 -8.394 -2.638 -4.608 1.00 0.00 N ATOM 450 CA ARG A 33 -9.102 -3.909 -4.708 1.00 0.00 C ATOM 451 C ARG A 33 -8.835 -4.575 -6.055 1.00 0.00 C ATOM 452 O ARG A 33 -8.656 -5.790 -6.133 1.00 0.00 O ATOM 453 CB ARG A 33 -10.605 -3.695 -4.521 1.00 0.00 C ATOM 454 CG ARG A 33 -10.998 -3.351 -3.094 1.00 0.00 C ATOM 455 CD ARG A 33 -12.408 -2.786 -3.026 1.00 0.00 C ATOM 456 NE ARG A 33 -13.412 -3.767 -3.430 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.705 -3.653 -3.151 1.00 0.00 C ATOM 458 NH1 ARG A 33 -15.150 -2.605 -2.472 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.557 -4.588 -3.553 1.00 0.00 N ATOM 0 H ARG A 33 -8.970 -1.858 -4.290 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.735 -4.565 -3.919 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.934 -2.894 -5.183 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.133 -4.598 -4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.932 -4.244 -2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.294 -2.626 -2.686 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.616 -2.452 -2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.478 -1.909 -3.670 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.103 -4.585 -3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.499 -1.884 -2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -16.144 -2.520 -2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -15.219 -5.395 -4.077 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.550 -4.499 -3.338 1.00 0.00 H new