USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 7 CYS SG : rot -63:sc= -0.128 USER MOD Set 1.2: A 25 CYS SG : rot -2:sc= -8.95! USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 11 THR OG1 : rot 76:sc= 0.257 USER MOD Single : A 13 HIS : no HD1:sc= -7.79! C(o=-7.8!,f=-7.3!) USER MOD Single : A 17 GLN : amide:sc= -1.83! K(o=-1.8!,f=-0.035) USER MOD Single : A 19 SER OG : rot -159:sc= -2.82! USER MOD Single : A 21 THR OG1 : rot -54:sc= 0.886 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 7 3.994 -3.278 0.004 1.00 0.00 N ATOM 93 CA CYS A 7 2.993 -2.642 -1.002 1.00 0.00 C ATOM 94 C CYS A 7 1.829 -3.386 -1.852 1.00 0.00 C ATOM 95 O CYS A 7 0.844 -2.784 -1.981 1.00 0.00 O ATOM 96 CB CYS A 7 3.787 -1.791 -1.944 1.00 0.00 C ATOM 97 SG CYS A 7 4.755 -0.429 -1.271 1.00 0.00 S ATOM 0 HA CYS A 7 2.325 -2.204 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.470 -2.446 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.095 -1.375 -2.677 1.00 0.00 H new ATOM 0 HG CYS A 7 3.960 0.432 -0.709 1.00 0.00 H new ATOM 103 N ARG A 8 2.277 -4.524 -2.260 1.00 0.00 N ATOM 104 CA ARG A 8 1.423 -5.656 -2.683 1.00 0.00 C ATOM 105 C ARG A 8 0.497 -6.177 -1.509 1.00 0.00 C ATOM 106 O ARG A 8 -0.726 -6.194 -1.610 1.00 0.00 O ATOM 107 CB ARG A 8 2.228 -6.703 -3.465 1.00 0.00 C ATOM 108 CG ARG A 8 2.158 -8.183 -3.002 1.00 0.00 C ATOM 109 CD ARG A 8 2.500 -9.225 -4.076 1.00 0.00 C ATOM 110 NE ARG A 8 2.550 -10.592 -3.496 1.00 0.00 N ATOM 111 CZ ARG A 8 1.800 -11.618 -3.885 1.00 0.00 C ATOM 112 NH1 ARG A 8 1.042 -11.619 -4.942 1.00 0.00 N ATOM 113 NH2 ARG A 8 1.837 -12.686 -3.172 1.00 0.00 N ATOM 0 H ARG A 8 3.274 -4.730 -2.322 1.00 0.00 H new ATOM 0 HA ARG A 8 0.693 -5.308 -3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.902 -6.664 -4.504 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.274 -6.399 -3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.839 -8.316 -2.161 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.152 -8.383 -2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.755 -9.191 -4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.461 -8.983 -4.529 1.00 0.00 H new ATOM 0 HE ARG A 8 3.213 -10.756 -2.739 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.995 -10.792 -5.537 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.494 -12.447 -5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.427 -12.724 -2.341 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.276 -13.496 -3.437 1.00 0.00 H new ATOM 126 N ASN A 9 1.171 -6.417 -0.379 1.00 0.00 N ATOM 127 CA ASN A 9 0.695 -6.299 1.020 1.00 0.00 C ATOM 128 C ASN A 9 -0.106 -4.988 1.405 1.00 0.00 C ATOM 129 O ASN A 9 -1.003 -5.083 2.235 1.00 0.00 O ATOM 130 CB ASN A 9 1.893 -6.745 1.933 1.00 0.00 C ATOM 131 CG ASN A 9 2.124 -8.262 1.991 1.00 0.00 C ATOM 132 OD1 ASN A 9 1.776 -9.009 1.088 1.00 0.00 O ATOM 133 ND2 ASN A 9 2.710 -8.763 3.047 1.00 0.00 N ATOM 0 H ASN A 9 2.143 -6.724 -0.413 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.144 -6.973 1.193 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.804 -6.266 1.574 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.717 -6.379 2.945 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.873 -9.768 3.111 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.005 -8.149 3.806 1.00 0.00 H new ATOM 140 N ARG A 10 0.277 -3.802 0.956 1.00 0.00 N ATOM 141 CA ARG A 10 -0.340 -2.423 1.064 1.00 0.00 C ATOM 142 C ARG A 10 -1.441 -1.868 -0.065 1.00 0.00 C ATOM 143 O ARG A 10 -2.130 -1.005 0.316 1.00 0.00 O ATOM 144 CB ARG A 10 0.680 -1.402 1.524 1.00 0.00 C ATOM 145 CG ARG A 10 1.506 -1.728 2.802 1.00 0.00 C ATOM 146 CD ARG A 10 1.520 -0.617 3.860 1.00 0.00 C ATOM 147 NE ARG A 10 2.539 -0.885 4.907 1.00 0.00 N ATOM 148 CZ ARG A 10 2.674 -0.193 6.036 1.00 0.00 C ATOM 149 NH1 ARG A 10 1.888 0.773 6.407 1.00 0.00 N ATOM 150 NH2 ARG A 10 3.658 -0.497 6.804 1.00 0.00 N ATOM 0 H ARG A 10 1.148 -3.741 0.428 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.083 -2.591 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.380 -1.236 0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.158 -0.460 1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.106 -2.636 3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.533 -1.944 2.508 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.728 0.341 3.383 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.535 -0.537 4.320 1.00 0.00 H new ATOM 0 HE ARG A 10 3.185 -1.659 4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.103 1.047 5.817 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.056 1.257 7.289 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.300 -1.244 6.539 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.797 0.009 7.679 1.00 0.00 H new ATOM 163 N THR A 11 -1.196 -2.545 -1.049 1.00 0.00 N ATOM 164 CA THR A 11 -2.184 -2.685 -2.172 1.00 0.00 C ATOM 165 C THR A 11 -3.489 -3.399 -1.696 1.00 0.00 C ATOM 166 O THR A 11 -4.604 -2.988 -1.953 1.00 0.00 O ATOM 167 CB THR A 11 -1.452 -3.371 -3.324 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.659 -2.521 -4.140 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.469 -4.055 -4.275 1.00 0.00 C ATOM 0 H THR A 11 -0.325 -3.057 -1.187 1.00 0.00 H new ATOM 0 HA THR A 11 -2.542 -1.718 -2.526 1.00 0.00 H new ATOM 0 HB THR A 11 -0.785 -4.073 -2.823 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.172 -2.298 -3.670 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.934 -4.540 -5.092 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.040 -4.801 -3.722 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.148 -3.306 -4.681 1.00 0.00 H new ATOM 177 N ARG A 12 -3.156 -4.449 -0.969 1.00 0.00 N ATOM 178 CA ARG A 12 -3.950 -5.269 0.023 1.00 0.00 C ATOM 179 C ARG A 12 -4.611 -4.578 1.252 1.00 0.00 C ATOM 180 O ARG A 12 -5.805 -4.693 1.505 1.00 0.00 O ATOM 181 CB ARG A 12 -2.967 -6.485 0.350 1.00 0.00 C ATOM 182 CG ARG A 12 -3.163 -7.122 1.716 1.00 0.00 C ATOM 183 CD ARG A 12 -1.901 -7.573 2.495 1.00 0.00 C ATOM 184 NE ARG A 12 -1.982 -8.992 2.917 1.00 0.00 N ATOM 185 CZ ARG A 12 -1.798 -9.433 4.160 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.737 -8.665 5.208 1.00 0.00 N ATOM 187 NH2 ARG A 12 -1.686 -10.700 4.332 1.00 0.00 N ATOM 0 H ARG A 12 -2.209 -4.821 -1.045 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.898 -5.567 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.096 -7.252 -0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.939 -6.131 0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.706 -6.413 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.807 -7.993 1.590 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.020 -7.431 1.869 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.773 -6.941 3.374 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.195 -9.685 2.199 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.833 -7.655 5.106 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.594 -9.073 6.132 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.739 -11.330 3.532 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.544 -11.077 5.269 1.00 0.00 H new ATOM 200 N HIS A 13 -3.730 -3.972 2.025 1.00 0.00 N ATOM 201 CA HIS A 13 -3.776 -2.679 2.814 1.00 0.00 C ATOM 202 C HIS A 13 -4.278 -1.392 2.022 1.00 0.00 C ATOM 203 O HIS A 13 -4.938 -0.516 2.493 1.00 0.00 O ATOM 204 CB HIS A 13 -2.677 -2.456 3.903 1.00 0.00 C ATOM 205 CG HIS A 13 -2.684 -3.464 5.050 1.00 0.00 C ATOM 206 ND1 HIS A 13 -2.144 -3.211 6.303 1.00 0.00 N ATOM 207 CD2 HIS A 13 -3.117 -4.796 4.958 1.00 0.00 C ATOM 208 CE1 HIS A 13 -2.290 -4.454 6.863 1.00 0.00 C ATOM 209 NE2 HIS A 13 -2.882 -5.459 6.147 1.00 0.00 N ATOM 0 H HIS A 13 -2.819 -4.412 2.156 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.626 -2.877 3.467 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.700 -2.485 3.421 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.798 -1.456 4.319 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.569 -5.239 4.083 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.939 -4.640 7.867 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -3.090 -6.421 6.414 1.00 0.00 H new ATOM 217 N LEU A 14 -3.991 -1.487 0.711 1.00 0.00 N ATOM 218 CA LEU A 14 -4.946 -0.765 -0.194 1.00 0.00 C ATOM 219 C LEU A 14 -6.492 -1.074 -0.062 1.00 0.00 C ATOM 220 O LEU A 14 -7.159 -0.106 0.323 1.00 0.00 O ATOM 221 CB LEU A 14 -4.310 -0.606 -1.630 1.00 0.00 C ATOM 222 CG LEU A 14 -5.354 -0.165 -2.673 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.464 1.348 -2.825 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.193 -0.751 -4.059 1.00 0.00 C ATOM 0 H LEU A 14 -3.213 -1.985 0.279 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.055 0.246 0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.503 0.126 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.866 -1.553 -1.938 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.267 -0.574 -2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.218 1.584 -3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.751 1.790 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.501 1.753 -3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.982 -0.371 -4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.222 -0.467 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.259 -1.838 -4.005 1.00 0.00 H new ATOM 236 N PRO A 15 -7.020 -2.248 -0.203 1.00 0.00 N ATOM 237 CA PRO A 15 -8.329 -2.395 0.590 1.00 0.00 C ATOM 238 C PRO A 15 -8.417 -2.218 2.127 1.00 0.00 C ATOM 239 O PRO A 15 -9.361 -2.506 2.815 1.00 0.00 O ATOM 240 CB PRO A 15 -8.611 -3.877 0.265 1.00 0.00 C ATOM 241 CG PRO A 15 -8.373 -3.877 -1.236 1.00 0.00 C ATOM 242 CD PRO A 15 -6.937 -3.234 -1.262 1.00 0.00 C ATOM 0 HA PRO A 15 -8.993 -1.580 0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.938 -4.553 0.792 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.628 -4.173 0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.393 -4.879 -1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.109 -3.284 -1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.158 -3.972 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.713 -2.777 -2.226 1.00 0.00 H new ATOM 250 N LEU A 16 -7.214 -1.843 2.631 1.00 0.00 N ATOM 251 CA LEU A 16 -7.193 -1.063 3.893 1.00 0.00 C ATOM 252 C LEU A 16 -7.584 0.458 3.761 1.00 0.00 C ATOM 253 O LEU A 16 -6.982 1.351 4.350 1.00 0.00 O ATOM 254 CB LEU A 16 -5.919 -1.419 4.702 1.00 0.00 C ATOM 255 CG LEU A 16 -6.102 -2.230 5.994 1.00 0.00 C ATOM 256 CD1 LEU A 16 -6.054 -3.742 5.738 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.038 -1.971 7.053 1.00 0.00 C ATOM 0 H LEU A 16 -6.305 -2.050 2.218 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.033 -1.378 4.512 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.250 -1.977 4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.412 -0.489 4.958 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.077 -1.900 6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.188 -4.275 6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.850 -4.020 5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.090 -4.007 5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.242 -2.583 7.931 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.057 -2.226 6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.053 -0.918 7.333 1.00 0.00 H new ATOM 269 N GLN A 17 -8.568 0.704 2.883 1.00 0.00 N ATOM 270 CA GLN A 17 -8.888 1.970 2.187 1.00 0.00 C ATOM 271 C GLN A 17 -9.803 3.029 2.880 1.00 0.00 C ATOM 272 O GLN A 17 -10.979 3.167 2.549 1.00 0.00 O ATOM 273 CB GLN A 17 -9.300 1.641 0.720 1.00 0.00 C ATOM 274 CG GLN A 17 -10.797 1.310 0.443 1.00 0.00 C ATOM 275 CD GLN A 17 -11.071 0.617 -0.890 1.00 0.00 C ATOM 276 OE1 GLN A 17 -12.159 0.686 -1.451 1.00 0.00 O ATOM 277 NE2 GLN A 17 -10.105 -0.073 -1.438 1.00 0.00 N ATOM 0 H GLN A 17 -9.217 -0.036 2.616 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.959 2.539 2.227 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.024 2.491 0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.702 0.793 0.386 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -11.168 0.675 1.248 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.370 2.236 0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.197 -0.135 -0.977 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.259 -0.549 -2.327 1.00 0.00 H new ATOM 286 N PHE A 18 -9.215 3.874 3.710 1.00 0.00 N ATOM 287 CA PHE A 18 -9.282 5.343 3.752 1.00 0.00 C ATOM 288 C PHE A 18 -8.834 6.122 2.446 1.00 0.00 C ATOM 289 O PHE A 18 -9.115 7.291 2.216 1.00 0.00 O ATOM 290 CB PHE A 18 -8.300 5.768 4.876 1.00 0.00 C ATOM 291 CG PHE A 18 -8.661 6.169 6.280 1.00 0.00 C ATOM 292 CD1 PHE A 18 -9.412 5.317 7.075 1.00 0.00 C ATOM 293 CD2 PHE A 18 -8.442 7.502 6.643 1.00 0.00 C ATOM 294 CE1 PHE A 18 -9.891 5.780 8.291 1.00 0.00 C ATOM 295 CE2 PHE A 18 -8.923 7.956 7.856 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.646 7.098 8.693 1.00 0.00 C ATOM 0 H PHE A 18 -8.613 3.520 4.453 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.332 5.598 3.892 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.601 4.938 4.981 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.738 6.608 4.469 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.621 4.308 6.752 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.904 8.167 5.984 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.457 5.120 8.932 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.741 8.976 8.159 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.013 7.452 9.645 1.00 0.00 H new ATOM 306 N SER A 19 -8.047 5.374 1.626 1.00 0.00 N ATOM 307 CA SER A 19 -7.327 5.733 0.387 1.00 0.00 C ATOM 308 C SER A 19 -7.781 4.754 -0.749 1.00 0.00 C ATOM 309 O SER A 19 -7.617 3.539 -0.655 1.00 0.00 O ATOM 310 CB SER A 19 -5.801 5.796 0.644 1.00 0.00 C ATOM 311 OG SER A 19 -5.365 5.650 2.001 1.00 0.00 O ATOM 0 H SER A 19 -7.888 4.392 1.850 1.00 0.00 H new ATOM 0 HA SER A 19 -7.580 6.737 0.047 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.324 5.017 0.049 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.433 6.752 0.271 1.00 0.00 H new ATOM 0 HG SER A 19 -4.466 6.027 2.098 1.00 0.00 H new ATOM 317 N ARG A 20 -8.295 5.301 -1.854 1.00 0.00 N ATOM 318 CA ARG A 20 -8.223 4.661 -3.196 1.00 0.00 C ATOM 319 C ARG A 20 -6.997 5.143 -4.048 1.00 0.00 C ATOM 320 O ARG A 20 -7.124 5.975 -4.944 1.00 0.00 O ATOM 321 CB ARG A 20 -9.594 4.650 -3.895 1.00 0.00 C ATOM 322 CG ARG A 20 -10.242 3.263 -4.179 1.00 0.00 C ATOM 323 CD ARG A 20 -9.277 2.274 -4.877 1.00 0.00 C ATOM 324 NE ARG A 20 -9.892 0.933 -5.023 1.00 0.00 N ATOM 325 CZ ARG A 20 -10.164 0.338 -6.182 1.00 0.00 C ATOM 326 NH1 ARG A 20 -9.855 0.824 -7.348 1.00 0.00 N ATOM 327 NH2 ARG A 20 -10.784 -0.786 -6.143 1.00 0.00 N ATOM 0 H ARG A 20 -8.776 6.201 -1.857 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.995 3.604 -3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.288 5.227 -3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.492 5.175 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.582 2.828 -3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.125 3.402 -4.803 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.005 2.660 -5.859 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.356 2.193 -4.300 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.125 0.427 -4.169 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.371 1.719 -7.415 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.096 0.310 -8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.050 -1.191 -5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.011 -1.274 -7.010 1.00 0.00 H new ATOM 340 N THR A 21 -5.797 4.715 -3.657 1.00 0.00 N ATOM 341 CA THR A 21 -4.543 5.457 -3.956 1.00 0.00 C ATOM 342 C THR A 21 -4.425 6.815 -3.161 1.00 0.00 C ATOM 343 O THR A 21 -4.232 7.891 -3.719 1.00 0.00 O ATOM 344 CB THR A 21 -4.282 5.513 -5.471 1.00 0.00 C ATOM 345 OG1 THR A 21 -4.790 6.685 -6.100 1.00 0.00 O ATOM 346 CG2 THR A 21 -4.970 4.306 -6.168 1.00 0.00 C ATOM 0 H THR A 21 -5.652 3.855 -3.129 1.00 0.00 H new ATOM 0 HA THR A 21 -3.697 4.895 -3.560 1.00 0.00 H new ATOM 0 HB THR A 21 -3.197 5.502 -5.577 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.742 6.784 -5.888 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.782 4.350 -7.241 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.567 3.376 -5.767 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.044 4.344 -5.986 1.00 0.00 H new ATOM 354 N GLY A 22 -4.700 6.728 -1.846 1.00 0.00 N ATOM 355 CA GLY A 22 -4.516 7.846 -0.885 1.00 0.00 C ATOM 356 C GLY A 22 -3.406 7.714 0.200 1.00 0.00 C ATOM 357 O GLY A 22 -3.514 8.475 1.166 1.00 0.00 O ATOM 0 H GLY A 22 -5.059 5.877 -1.412 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.312 8.749 -1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.465 8.003 -0.372 1.00 0.00 H new ATOM 361 N PRO A 23 -2.343 6.859 0.154 1.00 0.00 N ATOM 362 CA PRO A 23 -1.920 6.008 -1.016 1.00 0.00 C ATOM 363 C PRO A 23 -1.786 4.456 -0.906 1.00 0.00 C ATOM 364 O PRO A 23 -1.027 3.991 -0.007 1.00 0.00 O ATOM 365 CB PRO A 23 -0.520 6.680 -1.133 1.00 0.00 C ATOM 366 CG PRO A 23 0.019 6.685 0.300 1.00 0.00 C ATOM 367 CD PRO A 23 -1.220 6.967 1.136 1.00 0.00 C ATOM 0 HA PRO A 23 -2.655 6.006 -1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.135 6.121 -1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.596 7.691 -1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.473 5.730 0.563 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.782 7.450 0.440 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.327 6.248 1.948 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.179 7.957 1.591 1.00 0.00 H new ATOM 375 N LEU A 24 -2.289 3.564 -1.784 1.00 0.00 N ATOM 376 CA LEU A 24 -2.033 2.098 -1.552 1.00 0.00 C ATOM 377 C LEU A 24 -1.957 1.045 -2.680 1.00 0.00 C ATOM 378 O LEU A 24 -2.848 0.874 -3.483 1.00 0.00 O ATOM 379 CB LEU A 24 -2.939 1.593 -0.387 1.00 0.00 C ATOM 380 CG LEU A 24 -3.990 2.482 0.302 1.00 0.00 C ATOM 381 CD1 LEU A 24 -3.403 3.499 1.272 1.00 0.00 C ATOM 382 CD2 LEU A 24 -4.823 3.290 -0.692 1.00 0.00 C ATOM 0 H LEU A 24 -2.840 3.793 -2.611 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.964 2.147 -1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.472 0.720 -0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.268 1.242 0.397 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.601 1.758 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.208 4.086 1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.857 2.978 2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.723 4.162 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.547 3.898 -0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.168 3.938 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.349 2.611 -1.363 1.00 0.00 H new ATOM 394 N CYS A 25 -0.853 0.288 -2.729 1.00 0.00 N ATOM 395 CA CYS A 25 0.559 0.730 -2.490 1.00 0.00 C ATOM 396 C CYS A 25 1.510 0.943 -3.685 1.00 0.00 C ATOM 397 O CYS A 25 2.600 1.410 -3.327 1.00 0.00 O ATOM 398 CB CYS A 25 1.239 -0.095 -1.292 1.00 0.00 C ATOM 399 SG CYS A 25 1.616 1.314 0.019 1.00 0.00 S ATOM 0 H CYS A 25 -0.906 -0.707 -2.947 1.00 0.00 H new ATOM 0 HA CYS A 25 0.407 1.769 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.570 -0.856 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.147 -0.606 -1.613 1.00 0.00 H new ATOM 0 HG CYS A 25 1.260 2.466 -0.467 1.00 0.00 H new ATOM 405 N PRO A 26 1.183 0.904 -4.931 1.00 0.00 N ATOM 406 CA PRO A 26 1.739 1.970 -5.819 1.00 0.00 C ATOM 407 C PRO A 26 0.970 3.320 -5.766 1.00 0.00 C ATOM 408 O PRO A 26 1.192 4.190 -6.629 1.00 0.00 O ATOM 409 CB PRO A 26 1.677 1.225 -7.128 1.00 0.00 C ATOM 410 CG PRO A 26 0.191 0.734 -7.035 1.00 0.00 C ATOM 411 CD PRO A 26 -0.058 0.392 -5.554 1.00 0.00 C ATOM 0 HA PRO A 26 2.730 2.340 -5.557 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.859 1.866 -7.990 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.393 0.405 -7.184 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.497 1.508 -7.376 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.029 -0.138 -7.668 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.949 0.883 -5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.188 -0.678 -5.395 1.00 0.00 H new ATOM 419 N ALA A 27 0.141 3.604 -4.762 1.00 0.00 N ATOM 420 CA ALA A 27 0.080 5.025 -4.289 1.00 0.00 C ATOM 421 C ALA A 27 1.307 5.346 -3.356 1.00 0.00 C ATOM 422 O ALA A 27 1.513 6.499 -2.975 1.00 0.00 O ATOM 423 CB ALA A 27 -1.318 5.227 -3.682 1.00 0.00 C ATOM 0 H ALA A 27 -0.464 2.940 -4.278 1.00 0.00 H new ATOM 0 HA ALA A 27 0.187 5.756 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.413 6.251 -3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.076 5.038 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.457 4.535 -2.851 1.00 0.00 H new ATOM 429 N CYS A 28 2.249 4.400 -3.086 1.00 0.00 N ATOM 430 CA CYS A 28 3.068 4.511 -1.849 1.00 0.00 C ATOM 431 C CYS A 28 4.233 5.565 -1.877 1.00 0.00 C ATOM 432 O CYS A 28 5.238 5.381 -2.561 1.00 0.00 O ATOM 433 CB CYS A 28 3.467 3.122 -1.312 1.00 0.00 C ATOM 434 SG CYS A 28 4.982 3.234 -0.282 1.00 0.00 S ATOM 0 H CYS A 28 2.453 3.592 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 28 2.405 4.961 -1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.650 2.707 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.637 2.440 -2.145 1.00 0.00 H new ATOM 0 HG CYS A 28 5.295 2.052 0.159 1.00 0.00 H new