USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 Single : A 10 GLN :FLIP amide:sc=-0.00776 F(o=-0.97,f=-0.0078) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : +bothHN:sc= -0.145 K(o=-0.15,f=-7.3!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.235 F(o=-1.1,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 103 N CYS A 8 -9.690 -0.431 -3.656 1.00 0.00 N ATOM 104 CA CYS A 8 -8.353 -0.856 -3.294 1.00 0.00 C ATOM 105 C CYS A 8 -7.413 0.332 -3.381 1.00 0.00 C ATOM 106 O CYS A 8 -7.668 1.283 -4.125 1.00 0.00 O ATOM 107 CB CYS A 8 -7.858 -1.980 -4.203 1.00 0.00 C ATOM 108 SG CYS A 8 -7.793 -1.547 -5.972 1.00 0.00 S ATOM 0 HA CYS A 8 -8.376 -1.241 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.862 -2.281 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.509 -2.845 -4.077 1.00 0.00 H new ATOM 113 N ILE A 9 -6.342 0.289 -2.618 1.00 0.00 N ATOM 114 CA ILE A 9 -5.376 1.361 -2.623 1.00 0.00 C ATOM 115 C ILE A 9 -4.390 1.148 -3.759 1.00 0.00 C ATOM 116 O ILE A 9 -3.715 0.120 -3.825 1.00 0.00 O ATOM 117 CB ILE A 9 -4.652 1.457 -1.266 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.681 1.716 -0.154 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.597 2.553 -1.304 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.078 2.054 1.193 1.00 0.00 C ATOM 0 H ILE A 9 -6.120 -0.480 -1.986 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.894 2.307 -2.780 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.144 0.515 -1.059 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.332 2.534 -0.462 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.310 0.832 -0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.095 2.608 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.866 2.328 -2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.073 3.509 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.875 2.221 1.917 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.451 1.228 1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.473 2.957 1.105 1.00 0.00 H new ATOM 132 N GLN A 10 -4.342 2.117 -4.663 1.00 0.00 N ATOM 133 CA GLN A 10 -3.580 1.986 -5.898 1.00 0.00 C ATOM 134 C GLN A 10 -2.081 2.120 -5.650 1.00 0.00 C ATOM 135 O GLN A 10 -1.648 2.624 -4.608 1.00 0.00 O ATOM 136 CB GLN A 10 -4.040 3.028 -6.929 1.00 0.00 C ATOM 137 CG GLN A 10 -3.597 4.448 -6.616 1.00 0.00 C ATOM 138 CD GLN A 10 -4.135 5.478 -7.600 1.00 0.00 C ATOM 139 OE1 GLN A 10 -5.328 5.242 -8.132 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -3.484 6.489 -7.870 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.826 3.009 -4.563 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.767 0.988 -6.294 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.656 2.747 -7.910 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.128 3.004 -6.993 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.926 4.710 -5.610 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.508 4.490 -6.616 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.570 6.637 -7.442 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.859 7.178 -8.522 1.00 0.00 H new ATOM 149 N LYS A 11 -1.307 1.650 -6.622 1.00 0.00 N ATOM 150 CA LYS A 11 0.146 1.721 -6.590 1.00 0.00 C ATOM 151 C LYS A 11 0.641 3.124 -6.246 1.00 0.00 C ATOM 152 O LYS A 11 0.227 4.110 -6.858 1.00 0.00 O ATOM 153 CB LYS A 11 0.703 1.306 -7.953 1.00 0.00 C ATOM 154 CG LYS A 11 2.204 1.495 -8.086 1.00 0.00 C ATOM 155 CD LYS A 11 2.698 1.186 -9.490 1.00 0.00 C ATOM 156 CE LYS A 11 2.067 2.104 -10.529 1.00 0.00 C ATOM 157 NZ LYS A 11 2.688 1.935 -11.867 1.00 0.00 N ATOM 0 H LYS A 11 -1.676 1.205 -7.462 1.00 0.00 H new ATOM 0 HA LYS A 11 0.497 1.043 -5.812 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.461 0.258 -8.130 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.203 1.884 -8.730 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.464 2.522 -7.829 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.715 0.849 -7.372 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.782 1.290 -9.524 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.469 0.149 -9.735 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.999 1.897 -10.596 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.171 3.141 -10.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.231 2.577 -12.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.702 2.157 -11.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.566 0.952 -12.185 1.00 0.00 H new ATOM 171 N GLY A 12 1.525 3.198 -5.263 1.00 0.00 N ATOM 172 CA GLY A 12 2.143 4.459 -4.912 1.00 0.00 C ATOM 173 C GLY A 12 1.464 5.147 -3.749 1.00 0.00 C ATOM 174 O GLY A 12 1.964 6.150 -3.242 1.00 0.00 O ATOM 0 H GLY A 12 1.827 2.403 -4.700 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.190 4.287 -4.664 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.125 5.120 -5.779 1.00 0.00 H new ATOM 178 N LEU A 13 0.328 4.622 -3.319 1.00 0.00 N ATOM 179 CA LEU A 13 -0.386 5.208 -2.200 1.00 0.00 C ATOM 180 C LEU A 13 -0.143 4.400 -0.930 1.00 0.00 C ATOM 181 O LEU A 13 0.106 3.192 -0.995 1.00 0.00 O ATOM 182 CB LEU A 13 -1.887 5.296 -2.490 1.00 0.00 C ATOM 183 CG LEU A 13 -2.283 6.203 -3.658 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.794 6.387 -3.697 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.583 7.549 -3.560 1.00 0.00 C ATOM 0 H LEU A 13 -0.115 3.798 -3.725 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.007 6.219 -2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.260 4.292 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.392 5.650 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.967 5.725 -4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.060 7.034 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.276 5.417 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.129 6.842 -2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.880 8.176 -4.401 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.863 8.037 -2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.503 7.400 -3.582 1.00 0.00 H new ATOM 197 N PRO A 14 -0.198 5.064 0.239 1.00 0.00 N ATOM 198 CA PRO A 14 0.054 4.423 1.532 1.00 0.00 C ATOM 199 C PRO A 14 -1.015 3.401 1.902 1.00 0.00 C ATOM 200 O PRO A 14 -2.210 3.646 1.737 1.00 0.00 O ATOM 201 CB PRO A 14 0.036 5.583 2.541 1.00 0.00 C ATOM 202 CG PRO A 14 0.105 6.830 1.727 1.00 0.00 C ATOM 203 CD PRO A 14 -0.504 6.496 0.396 1.00 0.00 C ATOM 0 HA PRO A 14 0.993 3.870 1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.870 5.561 3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.880 5.517 3.228 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.439 7.641 2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.137 7.162 1.611 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.578 6.682 0.386 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.070 7.092 -0.407 1.00 0.00 H new ATOM 211 N CYS A 15 -0.571 2.266 2.412 1.00 0.00 N ATOM 212 CA CYS A 15 -1.466 1.213 2.861 1.00 0.00 C ATOM 213 C CYS A 15 -0.922 0.589 4.139 1.00 0.00 C ATOM 214 O CYS A 15 0.263 0.704 4.431 1.00 0.00 O ATOM 215 CB CYS A 15 -1.640 0.157 1.762 1.00 0.00 C ATOM 216 SG CYS A 15 -0.091 -0.369 0.960 1.00 0.00 S ATOM 0 H CYS A 15 0.419 2.048 2.527 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.447 1.639 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.126 -0.719 2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.312 0.552 1.000 1.00 0.00 H new ATOM 221 N MET A 16 -1.787 -0.054 4.910 1.00 0.00 N ATOM 222 CA MET A 16 -1.372 -0.642 6.180 1.00 0.00 C ATOM 223 C MET A 16 -1.760 -2.109 6.219 1.00 0.00 C ATOM 224 O MET A 16 -1.940 -2.696 7.286 1.00 0.00 O ATOM 225 CB MET A 16 -1.995 0.101 7.375 1.00 0.00 C ATOM 226 CG MET A 16 -1.563 1.561 7.510 1.00 0.00 C ATOM 227 SD MET A 16 -2.313 2.638 6.271 1.00 0.00 S ATOM 228 CE MET A 16 -1.391 4.150 6.541 1.00 0.00 C ATOM 0 H MET A 16 -2.773 -0.182 4.683 1.00 0.00 H new ATOM 0 HA MET A 16 -0.289 -0.549 6.258 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.081 0.064 7.284 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.734 -0.428 8.292 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.827 1.922 8.504 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.478 1.622 7.427 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.739 4.917 5.849 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.542 4.491 7.565 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.330 3.964 6.374 1.00 0.00 H new ATOM 238 N GLU A 17 -1.884 -2.689 5.040 1.00 0.00 N ATOM 239 CA GLU A 17 -2.286 -4.074 4.888 1.00 0.00 C ATOM 240 C GLU A 17 -2.112 -4.482 3.428 1.00 0.00 C ATOM 241 O GLU A 17 -2.350 -3.689 2.518 1.00 0.00 O ATOM 242 CB GLU A 17 -3.751 -4.237 5.337 1.00 0.00 C ATOM 243 CG GLU A 17 -4.285 -5.658 5.256 1.00 0.00 C ATOM 244 CD GLU A 17 -3.421 -6.657 5.996 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.458 -7.174 5.393 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.705 -6.937 7.178 1.00 0.00 O ATOM 0 H GLU A 17 -1.708 -2.210 4.157 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.665 -4.719 5.510 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.843 -3.887 6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.379 -3.592 4.723 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.295 -5.685 5.666 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.358 -5.954 4.209 1.00 0.00 H new ATOM 253 N HIS A 18 -1.666 -5.716 3.217 1.00 0.00 N ATOM 254 CA HIS A 18 -1.461 -6.248 1.870 1.00 0.00 C ATOM 255 C HIS A 18 -2.782 -6.332 1.123 1.00 0.00 C ATOM 256 O HIS A 18 -2.821 -6.206 -0.097 1.00 0.00 O ATOM 257 CB HIS A 18 -0.801 -7.632 1.917 1.00 0.00 C ATOM 258 CG HIS A 18 0.695 -7.605 1.831 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.399 -8.283 0.860 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.622 -6.978 2.591 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.690 -8.076 1.026 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.856 -7.284 2.067 1.00 0.00 N ATOM 0 H HIS A 18 -1.438 -6.371 3.965 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.796 -5.566 1.341 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.091 -8.129 2.843 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.190 -8.235 1.096 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.985 -8.857 0.126 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.429 -6.353 3.450 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.479 -8.486 0.413 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.752 -6.953 2.425 1.00 0.00 H new ATOM 271 N SER A 19 -3.854 -6.528 1.872 1.00 0.00 N ATOM 272 CA SER A 19 -5.191 -6.625 1.301 1.00 0.00 C ATOM 273 C SER A 19 -5.699 -5.257 0.827 1.00 0.00 C ATOM 274 O SER A 19 -6.642 -5.183 0.038 1.00 0.00 O ATOM 275 CB SER A 19 -6.159 -7.223 2.327 1.00 0.00 C ATOM 276 OG SER A 19 -7.339 -7.703 1.705 1.00 0.00 O ATOM 0 H SER A 19 -3.825 -6.624 2.887 1.00 0.00 H new ATOM 0 HA SER A 19 -5.139 -7.281 0.432 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.669 -8.038 2.860 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.418 -6.467 3.069 1.00 0.00 H new ATOM 0 HG SER A 19 -7.937 -8.080 2.384 1.00 0.00 H new ATOM 282 N ASP A 20 -5.078 -4.180 1.308 1.00 0.00 N ATOM 283 CA ASP A 20 -5.468 -2.826 0.904 1.00 0.00 C ATOM 284 C ASP A 20 -5.049 -2.563 -0.535 1.00 0.00 C ATOM 285 O ASP A 20 -5.830 -2.065 -1.347 1.00 0.00 O ATOM 286 CB ASP A 20 -4.823 -1.755 1.798 1.00 0.00 C ATOM 287 CG ASP A 20 -5.266 -1.805 3.248 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.316 -2.410 3.540 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.556 -1.228 4.107 1.00 0.00 O ATOM 0 H ASP A 20 -4.307 -4.216 1.974 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.552 -2.765 1.004 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.740 -1.868 1.757 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.056 -0.771 1.392 1.00 0.00 H new ATOM 294 N CYS A 21 -3.806 -2.905 -0.837 1.00 0.00 N ATOM 295 CA CYS A 21 -3.229 -2.676 -2.159 1.00 0.00 C ATOM 296 C CYS A 21 -3.905 -3.557 -3.203 1.00 0.00 C ATOM 297 O CYS A 21 -4.155 -4.742 -2.978 1.00 0.00 O ATOM 298 CB CYS A 21 -1.721 -2.955 -2.118 1.00 0.00 C ATOM 299 SG CYS A 21 -0.890 -3.003 -3.743 1.00 0.00 S ATOM 0 H CYS A 21 -3.167 -3.348 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.393 -1.635 -2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.243 -2.189 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.559 -3.909 -1.617 1.00 0.00 H new ATOM 304 N CYS A 22 -4.184 -2.943 -4.351 1.00 0.00 N ATOM 305 CA CYS A 22 -4.946 -3.566 -5.432 1.00 0.00 C ATOM 306 C CYS A 22 -4.367 -4.902 -5.885 1.00 0.00 C ATOM 307 O CYS A 22 -5.124 -5.807 -6.230 1.00 0.00 O ATOM 308 CB CYS A 22 -5.031 -2.617 -6.629 1.00 0.00 C ATOM 309 SG CYS A 22 -5.852 -1.032 -6.266 1.00 0.00 S ATOM 0 H CYS A 22 -3.885 -1.990 -4.559 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.940 -3.766 -5.032 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.023 -2.417 -6.992 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.568 -3.115 -7.436 1.00 0.00 H new ATOM 314 N ARG A 23 -3.045 -5.037 -5.902 1.00 0.00 N ATOM 315 CA ARG A 23 -2.449 -6.305 -6.313 1.00 0.00 C ATOM 316 C ARG A 23 -1.914 -7.104 -5.127 1.00 0.00 C ATOM 317 O ARG A 23 -1.077 -7.993 -5.291 1.00 0.00 O ATOM 318 CB ARG A 23 -1.382 -6.134 -7.411 1.00 0.00 C ATOM 319 CG ARG A 23 -0.230 -5.189 -7.100 1.00 0.00 C ATOM 320 CD ARG A 23 0.856 -5.320 -8.167 1.00 0.00 C ATOM 321 NE ARG A 23 1.828 -4.230 -8.142 1.00 0.00 N ATOM 322 CZ ARG A 23 2.746 -4.040 -9.092 1.00 0.00 C ATOM 323 NH1 ARG A 23 2.874 -4.916 -10.082 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.548 -2.983 -9.042 1.00 0.00 N ATOM 0 H ARG A 23 -2.381 -4.307 -5.644 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.259 -6.887 -6.754 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.966 -7.116 -7.638 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.877 -5.781 -8.316 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.592 -4.162 -7.062 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.184 -5.418 -6.118 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.379 -6.266 -8.029 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.387 -5.356 -9.150 1.00 0.00 H new ATOM 0 HE ARG A 23 1.804 -3.579 -7.357 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.270 -5.737 -10.118 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.577 -4.768 -10.806 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.463 -2.314 -8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.249 -2.840 -9.769 1.00 0.00 H new ATOM 338 N GLY A 24 -2.387 -6.769 -3.931 1.00 0.00 N ATOM 339 CA GLY A 24 -2.163 -7.617 -2.773 1.00 0.00 C ATOM 340 C GLY A 24 -0.775 -7.510 -2.177 1.00 0.00 C ATOM 341 O GLY A 24 -0.371 -8.363 -1.387 1.00 0.00 O ATOM 0 H GLY A 24 -2.923 -5.922 -3.742 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.895 -7.364 -2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.344 -8.654 -3.057 1.00 0.00 H new ATOM 345 N VAL A 25 -0.033 -6.475 -2.531 1.00 0.00 N ATOM 346 CA VAL A 25 1.289 -6.299 -1.963 1.00 0.00 C ATOM 347 C VAL A 25 1.494 -4.878 -1.443 1.00 0.00 C ATOM 348 O VAL A 25 1.526 -3.910 -2.199 1.00 0.00 O ATOM 349 CB VAL A 25 2.389 -6.684 -2.980 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.158 -6.009 -4.321 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.771 -6.356 -2.439 1.00 0.00 C ATOM 0 H VAL A 25 -0.318 -5.757 -3.197 1.00 0.00 H new ATOM 0 HA VAL A 25 1.369 -6.973 -1.110 1.00 0.00 H new ATOM 0 HB VAL A 25 2.334 -7.762 -3.135 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.947 -6.299 -5.015 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.192 -6.316 -4.721 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.169 -4.927 -4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.525 -6.637 -3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.839 -5.287 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.941 -6.909 -1.515 1.00 0.00 H new ATOM 361 N CYS A 26 1.626 -4.774 -0.132 1.00 0.00 N ATOM 362 CA CYS A 26 1.868 -3.503 0.528 1.00 0.00 C ATOM 363 C CYS A 26 3.211 -3.556 1.235 1.00 0.00 C ATOM 364 O CYS A 26 3.366 -4.294 2.205 1.00 0.00 O ATOM 365 CB CYS A 26 0.755 -3.221 1.541 1.00 0.00 C ATOM 366 SG CYS A 26 0.823 -1.574 2.312 1.00 0.00 S ATOM 0 H CYS A 26 1.568 -5.569 0.505 1.00 0.00 H new ATOM 0 HA CYS A 26 1.878 -2.704 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.208 -3.334 1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.798 -3.976 2.326 1.00 0.00 H new ATOM 371 N GLU A 27 4.174 -2.793 0.750 1.00 0.00 N ATOM 372 CA GLU A 27 5.505 -2.788 1.336 1.00 0.00 C ATOM 373 C GLU A 27 5.926 -1.360 1.631 1.00 0.00 C ATOM 374 O GLU A 27 5.671 -0.459 0.829 1.00 0.00 O ATOM 375 CB GLU A 27 6.510 -3.458 0.398 1.00 0.00 C ATOM 376 CG GLU A 27 6.239 -4.941 0.165 1.00 0.00 C ATOM 377 CD GLU A 27 6.362 -5.765 1.432 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.490 -5.913 1.943 1.00 0.00 O ATOM 379 OE2 GLU A 27 5.333 -6.268 1.928 1.00 0.00 O ATOM 0 H GLU A 27 4.061 -2.168 -0.048 1.00 0.00 H new ATOM 0 HA GLU A 27 5.483 -3.354 2.267 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.498 -2.941 -0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.512 -3.342 0.811 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.237 -5.063 -0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.938 -5.321 -0.580 1.00 0.00 H new ATOM 386 N ALA A 28 6.554 -1.164 2.791 1.00 0.00 N ATOM 387 CA ALA A 28 6.913 0.167 3.277 1.00 0.00 C ATOM 388 C ALA A 28 5.663 1.009 3.482 1.00 0.00 C ATOM 389 O ALA A 28 5.706 2.237 3.417 1.00 0.00 O ATOM 390 CB ALA A 28 7.875 0.860 2.322 1.00 0.00 C ATOM 0 H ALA A 28 6.827 -1.921 3.418 1.00 0.00 H new ATOM 0 HA ALA A 28 7.419 0.053 4.236 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.124 1.848 2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.785 0.267 2.228 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.406 0.962 1.343 1.00 0.00 H new ATOM 396 N LEU A 29 4.555 0.319 3.742 1.00 0.00 N ATOM 397 CA LEU A 29 3.243 0.942 3.887 1.00 0.00 C ATOM 398 C LEU A 29 2.820 1.654 2.607 1.00 0.00 C ATOM 399 O LEU A 29 2.120 2.665 2.649 1.00 0.00 O ATOM 400 CB LEU A 29 3.220 1.912 5.073 1.00 0.00 C ATOM 401 CG LEU A 29 3.561 1.286 6.428 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.376 2.298 7.546 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.709 0.052 6.680 1.00 0.00 C ATOM 0 H LEU A 29 4.543 -0.694 3.859 1.00 0.00 H new ATOM 0 HA LEU A 29 2.525 0.145 4.082 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.924 2.720 4.876 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.229 2.361 5.136 1.00 0.00 H new ATOM 0 HG LEU A 29 4.607 0.981 6.409 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.623 1.834 8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.032 3.152 7.376 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.340 2.635 7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.967 -0.377 7.648 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.655 0.330 6.676 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.893 -0.683 5.897 1.00 0.00 H new ATOM 415 N PHE A 30 3.253 1.126 1.470 1.00 0.00 N ATOM 416 CA PHE A 30 2.836 1.638 0.172 1.00 0.00 C ATOM 417 C PHE A 30 2.523 0.488 -0.776 1.00 0.00 C ATOM 418 O PHE A 30 3.220 -0.531 -0.791 1.00 0.00 O ATOM 419 CB PHE A 30 3.918 2.534 -0.438 1.00 0.00 C ATOM 420 CG PHE A 30 3.979 3.914 0.153 1.00 0.00 C ATOM 421 CD1 PHE A 30 4.761 4.176 1.266 1.00 0.00 C ATOM 422 CD2 PHE A 30 3.256 4.951 -0.410 1.00 0.00 C ATOM 423 CE1 PHE A 30 4.819 5.444 1.805 1.00 0.00 C ATOM 424 CE2 PHE A 30 3.310 6.222 0.125 1.00 0.00 C ATOM 425 CZ PHE A 30 4.093 6.470 1.235 1.00 0.00 C ATOM 0 H PHE A 30 3.898 0.337 1.421 1.00 0.00 H new ATOM 0 HA PHE A 30 1.936 2.235 0.320 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.888 2.053 -0.310 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.743 2.617 -1.511 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.332 3.378 1.717 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.642 4.763 -1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.433 5.634 2.673 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.740 7.022 -0.324 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.137 7.464 1.656 1.00 0.00 H new ATOM 435 N CYS A 31 1.456 0.650 -1.545 1.00 0.00 N ATOM 436 CA CYS A 31 1.057 -0.349 -2.527 1.00 0.00 C ATOM 437 C CYS A 31 2.080 -0.394 -3.650 1.00 0.00 C ATOM 438 O CYS A 31 2.285 0.600 -4.352 1.00 0.00 O ATOM 439 CB CYS A 31 -0.342 -0.023 -3.077 1.00 0.00 C ATOM 440 SG CYS A 31 -0.931 -1.093 -4.445 1.00 0.00 S ATOM 0 H CYS A 31 0.848 1.468 -1.508 1.00 0.00 H new ATOM 0 HA CYS A 31 1.015 -1.328 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.058 -0.086 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.344 1.011 -3.423 1.00 0.00 H new ATOM 445 N GLN A 32 2.745 -1.534 -3.786 1.00 0.00 N ATOM 446 CA GLN A 32 3.769 -1.703 -4.805 1.00 0.00 C ATOM 447 C GLN A 32 3.142 -1.721 -6.185 1.00 0.00 C ATOM 448 O GLN A 32 3.676 -1.047 -7.089 1.00 0.00 O ATOM 449 CB GLN A 32 4.581 -2.985 -4.594 1.00 0.00 C ATOM 450 CG GLN A 32 5.436 -2.986 -3.339 1.00 0.00 C ATOM 451 CD GLN A 32 6.519 -4.049 -3.371 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.276 -5.133 -4.093 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 7.577 -3.889 -2.762 1.00 0.00 N flip ATOM 454 OXT GLN A 32 2.116 -2.404 -6.357 1.00 0.00 O ATOM 0 H GLN A 32 2.592 -2.356 -3.202 1.00 0.00 H new ATOM 0 HA GLN A 32 4.449 -0.855 -4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.896 -3.832 -4.553 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.226 -3.138 -5.459 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.898 -2.006 -3.218 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.799 -3.148 -2.470 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.728 -3.041 -2.216 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.302 -4.605 -2.803 1.00 0.00 H new