USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 14 CYS SG : rot 80:sc= 0.458 USER MOD Set 1.2: A 17 CYS SG : rot -42:sc= -6.06! USER MOD Set 1.3: A 21 ASN : amide:sc= -6.58! C(o=-17!,f=-11!) USER MOD Set 1.4: A 28 CYS SG : rot 143:sc= -4.15! USER MOD Set 1.5: A 31 CYS SG : rot -44:sc= -1.07 USER MOD Single : A 11 THR OG1 : rot -37:sc= 0.0661 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -117:sc= 0.0273 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.982 USER MOD Single : A 35 LYS NZ :NH3+ 155:sc= 0.476 (180deg=0.21) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.349 4.405 7.334 1.00 0.00 N ATOM 109 CA THR A 11 2.095 3.160 7.197 1.00 0.00 C ATOM 110 C THR A 11 1.186 1.951 7.385 1.00 0.00 C ATOM 111 O THR A 11 0.284 1.965 8.222 1.00 0.00 O ATOM 112 CB THR A 11 3.250 3.083 8.213 1.00 0.00 C ATOM 113 OG1 THR A 11 2.739 3.201 9.546 1.00 0.00 O ATOM 114 CG2 THR A 11 4.271 4.181 7.957 1.00 0.00 C ATOM 0 HA THR A 11 2.507 3.148 6.188 1.00 0.00 H new ATOM 0 HB THR A 11 3.742 2.117 8.097 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.995 3.839 9.556 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.077 4.106 8.687 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.680 4.071 6.953 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.789 5.154 8.048 1.00 0.00 H new ATOM 122 N TRP A 12 1.430 0.907 6.601 1.00 0.00 N ATOM 123 CA TRP A 12 0.632 -0.312 6.682 1.00 0.00 C ATOM 124 C TRP A 12 1.444 -1.455 7.282 1.00 0.00 C ATOM 125 O TRP A 12 2.534 -1.771 6.804 1.00 0.00 O ATOM 126 CB TRP A 12 0.122 -0.705 5.295 1.00 0.00 C ATOM 127 CG TRP A 12 1.207 -0.789 4.265 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.829 0.255 3.642 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.796 -1.983 3.736 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.769 -0.217 2.758 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.769 -1.586 2.798 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.598 -3.347 3.966 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.539 -2.506 2.091 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.362 -4.258 3.263 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.323 -3.835 2.335 1.00 0.00 C ATOM 0 H TRP A 12 2.173 0.880 5.903 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.220 -0.116 7.333 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.382 -1.669 5.361 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.622 0.022 4.970 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.614 1.299 3.818 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.369 0.359 2.168 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.861 -3.683 4.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.280 -2.182 1.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.216 -5.315 3.431 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.905 -4.572 1.802 1.00 0.00 H new ATOM 146 N ASP A 13 0.907 -2.071 8.329 1.00 0.00 N ATOM 147 CA ASP A 13 1.582 -3.180 8.992 1.00 0.00 C ATOM 148 C ASP A 13 1.601 -4.417 8.099 1.00 0.00 C ATOM 149 O ASP A 13 0.584 -4.789 7.513 1.00 0.00 O ATOM 150 CB ASP A 13 0.893 -3.504 10.319 1.00 0.00 C ATOM 151 CG ASP A 13 -0.526 -4.003 10.128 1.00 0.00 C ATOM 152 OD1 ASP A 13 -0.699 -5.080 9.519 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.464 -3.317 10.585 1.00 0.00 O ATOM 0 H ASP A 13 0.006 -1.821 8.737 1.00 0.00 H new ATOM 0 HA ASP A 13 2.611 -2.881 9.189 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.472 -4.259 10.851 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.880 -2.612 10.946 1.00 0.00 H new ATOM 158 N CYS A 14 2.765 -5.050 7.999 1.00 0.00 N ATOM 159 CA CYS A 14 2.918 -6.244 7.177 1.00 0.00 C ATOM 160 C CYS A 14 2.230 -7.442 7.824 1.00 0.00 C ATOM 161 O CYS A 14 1.840 -7.392 8.991 1.00 0.00 O ATOM 162 CB CYS A 14 4.401 -6.550 6.957 1.00 0.00 C ATOM 163 SG CYS A 14 4.741 -7.562 5.481 1.00 0.00 S ATOM 0 H CYS A 14 3.616 -4.756 8.477 1.00 0.00 H new ATOM 0 HA CYS A 14 2.446 -6.054 6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.946 -5.610 6.873 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.789 -7.066 7.835 1.00 0.00 H new ATOM 0 HG CYS A 14 4.720 -6.807 4.423 1.00 0.00 H new ATOM 168 N ASP A 15 2.086 -8.518 7.059 1.00 0.00 N ATOM 169 CA ASP A 15 1.446 -9.731 7.557 1.00 0.00 C ATOM 170 C ASP A 15 2.449 -10.877 7.646 1.00 0.00 C ATOM 171 O ASP A 15 2.364 -11.723 8.537 1.00 0.00 O ATOM 172 CB ASP A 15 0.279 -10.127 6.651 1.00 0.00 C ATOM 173 CG ASP A 15 0.548 -9.816 5.192 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.662 -10.120 4.716 1.00 0.00 O ATOM 175 OD2 ASP A 15 -0.355 -9.268 4.525 1.00 0.00 O ATOM 0 H ASP A 15 2.404 -8.576 6.091 1.00 0.00 H new ATOM 0 HA ASP A 15 1.065 -9.527 8.558 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.082 -11.193 6.762 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.621 -9.602 6.972 1.00 0.00 H new ATOM 180 N THR A 16 3.399 -10.899 6.716 1.00 0.00 N ATOM 181 CA THR A 16 4.416 -11.942 6.688 1.00 0.00 C ATOM 182 C THR A 16 5.447 -11.735 7.792 1.00 0.00 C ATOM 183 O THR A 16 5.598 -12.574 8.680 1.00 0.00 O ATOM 184 CB THR A 16 5.138 -11.986 5.328 1.00 0.00 C ATOM 185 OG1 THR A 16 4.198 -12.252 4.282 1.00 0.00 O ATOM 186 CG2 THR A 16 6.223 -13.053 5.325 1.00 0.00 C ATOM 0 H THR A 16 3.485 -10.206 5.972 1.00 0.00 H new ATOM 0 HA THR A 16 3.902 -12.889 6.849 1.00 0.00 H new ATOM 0 HB THR A 16 5.604 -11.016 5.158 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.665 -12.277 3.421 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.719 -13.065 4.354 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.954 -12.831 6.103 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.775 -14.028 5.516 1.00 0.00 H new ATOM 194 N CYS A 17 6.155 -10.612 7.730 1.00 0.00 N ATOM 195 CA CYS A 17 7.172 -10.293 8.725 1.00 0.00 C ATOM 196 C CYS A 17 6.620 -9.339 9.781 1.00 0.00 C ATOM 197 O CYS A 17 7.190 -9.197 10.863 1.00 0.00 O ATOM 198 CB CYS A 17 8.397 -9.671 8.051 1.00 0.00 C ATOM 199 SG CYS A 17 8.091 -8.030 7.321 1.00 0.00 S ATOM 0 H CYS A 17 6.043 -9.908 7.001 1.00 0.00 H new ATOM 0 HA CYS A 17 7.467 -11.220 9.217 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.199 -9.587 8.785 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.750 -10.344 7.270 1.00 0.00 H new ATOM 0 HG CYS A 17 6.939 -8.031 6.718 1.00 0.00 H new ATOM 204 N LEU A 18 5.508 -8.689 9.459 1.00 0.00 N ATOM 205 CA LEU A 18 4.877 -7.748 10.379 1.00 0.00 C ATOM 206 C LEU A 18 5.769 -6.533 10.611 1.00 0.00 C ATOM 207 O LEU A 18 5.828 -5.995 11.717 1.00 0.00 O ATOM 208 CB LEU A 18 4.574 -8.435 11.712 1.00 0.00 C ATOM 209 CG LEU A 18 3.753 -9.722 11.633 1.00 0.00 C ATOM 210 CD1 LEU A 18 3.955 -10.562 12.884 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.278 -9.403 11.435 1.00 0.00 C ATOM 0 H LEU A 18 5.024 -8.796 8.568 1.00 0.00 H new ATOM 0 HA LEU A 18 3.943 -7.409 9.931 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.520 -8.661 12.204 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.043 -7.728 12.350 1.00 0.00 H new ATOM 0 HG LEU A 18 4.098 -10.298 10.774 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.363 -11.474 12.809 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.009 -10.821 12.982 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.638 -9.994 13.759 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.709 -10.331 11.381 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.919 -8.806 12.273 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.148 -8.843 10.509 1.00 0.00 H new ATOM 223 N VAL A 19 6.461 -6.104 9.560 1.00 0.00 N ATOM 224 CA VAL A 19 7.348 -4.950 9.648 1.00 0.00 C ATOM 225 C VAL A 19 6.631 -3.673 9.225 1.00 0.00 C ATOM 226 O VAL A 19 5.663 -3.716 8.466 1.00 0.00 O ATOM 227 CB VAL A 19 8.601 -5.136 8.773 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.253 -4.975 7.301 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.688 -4.154 9.183 1.00 0.00 C ATOM 0 H VAL A 19 6.424 -6.538 8.638 1.00 0.00 H new ATOM 0 HA VAL A 19 7.653 -4.864 10.691 1.00 0.00 H new ATOM 0 HB VAL A 19 8.981 -6.146 8.923 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.151 -5.110 6.698 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.511 -5.722 7.019 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.847 -3.978 7.130 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.566 -4.300 8.554 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.321 -3.135 9.063 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.957 -4.323 10.226 1.00 0.00 H new ATOM 239 N GLN A 20 7.114 -2.538 9.720 1.00 0.00 N ATOM 240 CA GLN A 20 6.518 -1.247 9.392 1.00 0.00 C ATOM 241 C GLN A 20 6.831 -0.853 7.953 1.00 0.00 C ATOM 242 O GLN A 20 7.980 -0.576 7.611 1.00 0.00 O ATOM 243 CB GLN A 20 7.027 -0.169 10.351 1.00 0.00 C ATOM 244 CG GLN A 20 6.201 1.107 10.324 1.00 0.00 C ATOM 245 CD GLN A 20 6.959 2.304 10.863 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.013 2.527 12.073 1.00 0.00 O ATOM 247 NE2 GLN A 20 7.552 3.083 9.965 1.00 0.00 N ATOM 0 H GLN A 20 7.915 -2.485 10.349 1.00 0.00 H new ATOM 0 HA GLN A 20 5.437 -1.337 9.498 1.00 0.00 H new ATOM 0 HB2 GLN A 20 7.030 -0.569 11.365 1.00 0.00 H new ATOM 0 HB3 GLN A 20 8.060 0.071 10.100 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.888 1.311 9.300 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.295 0.961 10.911 1.00 0.00 H new ATOM 0 HE21 GLN A 20 7.482 2.861 8.972 1.00 0.00 H new ATOM 0 HE22 GLN A 20 8.078 3.903 10.269 1.00 0.00 H new ATOM 256 N ASN A 21 5.801 -0.831 7.113 1.00 0.00 N ATOM 257 CA ASN A 21 5.967 -0.471 5.710 1.00 0.00 C ATOM 258 C ASN A 21 5.467 0.947 5.448 1.00 0.00 C ATOM 259 O ASN A 21 4.576 1.440 6.140 1.00 0.00 O ATOM 260 CB ASN A 21 5.217 -1.461 4.816 1.00 0.00 C ATOM 261 CG ASN A 21 5.119 -2.841 5.437 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.024 -3.368 5.635 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.266 -3.433 5.749 1.00 0.00 N ATOM 0 H ASN A 21 4.843 -1.058 7.380 1.00 0.00 H new ATOM 0 HA ASN A 21 7.030 -0.511 5.474 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.214 -1.082 4.620 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.724 -1.534 3.854 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.262 -4.362 6.171 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.151 -2.959 5.567 1.00 0.00 H new ATOM 270 N LYS A 22 6.046 1.597 4.445 1.00 0.00 N ATOM 271 CA LYS A 22 5.659 2.957 4.089 1.00 0.00 C ATOM 272 C LYS A 22 4.447 2.953 3.163 1.00 0.00 C ATOM 273 O LYS A 22 4.254 2.043 2.357 1.00 0.00 O ATOM 274 CB LYS A 22 6.827 3.682 3.416 1.00 0.00 C ATOM 275 CG LYS A 22 8.086 3.724 4.264 1.00 0.00 C ATOM 276 CD LYS A 22 8.049 4.869 5.261 1.00 0.00 C ATOM 277 CE LYS A 22 9.448 5.377 5.579 1.00 0.00 C ATOM 278 NZ LYS A 22 9.421 6.744 6.169 1.00 0.00 N ATOM 0 H LYS A 22 6.786 1.204 3.863 1.00 0.00 H new ATOM 0 HA LYS A 22 5.392 3.484 5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.052 3.190 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.523 4.702 3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.198 2.780 4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.957 3.831 3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.448 5.684 4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.564 4.538 6.179 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.934 4.691 6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.047 5.386 4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.393 7.054 6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.980 7.404 5.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.871 6.730 7.052 1.00 0.00 H new ATOM 292 N PRO A 23 3.611 3.996 3.277 1.00 0.00 N ATOM 293 CA PRO A 23 2.405 4.137 2.456 1.00 0.00 C ATOM 294 C PRO A 23 2.729 4.431 0.995 1.00 0.00 C ATOM 295 O PRO A 23 1.833 4.517 0.157 1.00 0.00 O ATOM 296 CB PRO A 23 1.679 5.325 3.092 1.00 0.00 C ATOM 297 CG PRO A 23 2.755 6.116 3.752 1.00 0.00 C ATOM 298 CD PRO A 23 3.779 5.118 4.216 1.00 0.00 C ATOM 0 HA PRO A 23 1.816 3.220 2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.156 5.917 2.341 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.932 4.993 3.813 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.195 6.832 3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.360 6.688 4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.788 5.529 4.175 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.602 4.810 5.246 1.00 0.00 H new ATOM 306 N GLU A 24 4.016 4.584 0.698 1.00 0.00 N ATOM 307 CA GLU A 24 4.457 4.869 -0.662 1.00 0.00 C ATOM 308 C GLU A 24 4.932 3.597 -1.358 1.00 0.00 C ATOM 309 O GLU A 24 4.723 3.418 -2.557 1.00 0.00 O ATOM 310 CB GLU A 24 5.581 5.907 -0.650 1.00 0.00 C ATOM 311 CG GLU A 24 5.131 7.287 -0.199 1.00 0.00 C ATOM 312 CD GLU A 24 4.207 7.955 -1.199 1.00 0.00 C ATOM 313 OE1 GLU A 24 4.718 8.586 -2.148 1.00 0.00 O ATOM 314 OE2 GLU A 24 2.974 7.848 -1.033 1.00 0.00 O ATOM 0 H GLU A 24 4.771 4.515 1.381 1.00 0.00 H new ATOM 0 HA GLU A 24 3.608 5.270 -1.216 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.377 5.560 0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.006 5.982 -1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.622 7.203 0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.006 7.917 -0.042 1.00 0.00 H new ATOM 321 N ALA A 25 5.573 2.717 -0.596 1.00 0.00 N ATOM 322 CA ALA A 25 6.076 1.461 -1.138 1.00 0.00 C ATOM 323 C ALA A 25 4.934 0.497 -1.442 1.00 0.00 C ATOM 324 O ALA A 25 4.034 0.309 -0.624 1.00 0.00 O ATOM 325 CB ALA A 25 7.062 0.825 -0.168 1.00 0.00 C ATOM 0 H ALA A 25 5.756 2.851 0.398 1.00 0.00 H new ATOM 0 HA ALA A 25 6.592 1.678 -2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.430 -0.112 -0.585 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.900 1.503 -0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.563 0.629 0.781 1.00 0.00 H new ATOM 331 N ILE A 26 4.978 -0.110 -2.623 1.00 0.00 N ATOM 332 CA ILE A 26 3.946 -1.054 -3.034 1.00 0.00 C ATOM 333 C ILE A 26 4.129 -2.402 -2.345 1.00 0.00 C ATOM 334 O ILE A 26 3.156 -3.084 -2.021 1.00 0.00 O ATOM 335 CB ILE A 26 3.952 -1.266 -4.560 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.234 -1.981 -4.993 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.814 0.067 -5.280 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.100 -3.487 -5.039 1.00 0.00 C ATOM 0 H ILE A 26 5.716 0.035 -3.312 1.00 0.00 H new ATOM 0 HA ILE A 26 2.989 -0.624 -2.739 1.00 0.00 H new ATOM 0 HB ILE A 26 3.101 -1.892 -4.828 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.526 -1.620 -5.979 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.038 -1.717 -4.306 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.820 -0.099 -6.357 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.876 0.541 -4.991 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.647 0.715 -5.008 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.046 -3.927 -5.354 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.838 -3.859 -4.049 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.319 -3.761 -5.748 1.00 0.00 H new ATOM 350 N LYS A 27 5.382 -2.781 -2.121 1.00 0.00 N ATOM 351 CA LYS A 27 5.695 -4.046 -1.467 1.00 0.00 C ATOM 352 C LYS A 27 6.569 -3.821 -0.237 1.00 0.00 C ATOM 353 O LYS A 27 7.266 -2.812 -0.134 1.00 0.00 O ATOM 354 CB LYS A 27 6.402 -4.988 -2.443 1.00 0.00 C ATOM 355 CG LYS A 27 7.461 -4.303 -3.291 1.00 0.00 C ATOM 356 CD LYS A 27 8.773 -4.163 -2.538 1.00 0.00 C ATOM 357 CE LYS A 27 9.633 -3.051 -3.119 1.00 0.00 C ATOM 358 NZ LYS A 27 9.336 -1.734 -2.490 1.00 0.00 N ATOM 0 H LYS A 27 6.199 -2.229 -2.383 1.00 0.00 H new ATOM 0 HA LYS A 27 4.758 -4.502 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.867 -5.798 -1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.660 -5.441 -3.100 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.624 -4.876 -4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.106 -3.317 -3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.570 -3.956 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.319 -5.105 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.686 -3.293 -2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.465 -2.986 -4.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.965 -1.081 -3.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.628 -1.860 -1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.208 -1.340 -2.082 1.00 0.00 H new ATOM 372 N CYS A 28 6.528 -4.769 0.693 1.00 0.00 N ATOM 373 CA CYS A 28 7.317 -4.676 1.916 1.00 0.00 C ATOM 374 C CYS A 28 8.795 -4.473 1.595 1.00 0.00 C ATOM 375 O CYS A 28 9.225 -4.656 0.457 1.00 0.00 O ATOM 376 CB CYS A 28 7.135 -5.937 2.762 1.00 0.00 C ATOM 377 SG CYS A 28 7.764 -5.787 4.466 1.00 0.00 S ATOM 0 H CYS A 28 5.957 -5.611 0.623 1.00 0.00 H new ATOM 0 HA CYS A 28 6.965 -3.814 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.075 -6.187 2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.642 -6.767 2.271 1.00 0.00 H new ATOM 0 HG CYS A 28 6.978 -6.431 5.277 1.00 0.00 H new ATOM 382 N VAL A 29 9.568 -4.095 2.609 1.00 0.00 N ATOM 383 CA VAL A 29 10.998 -3.869 2.436 1.00 0.00 C ATOM 384 C VAL A 29 11.813 -4.965 3.114 1.00 0.00 C ATOM 385 O VAL A 29 12.977 -5.183 2.779 1.00 0.00 O ATOM 386 CB VAL A 29 11.423 -2.502 3.005 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.192 -2.454 4.507 1.00 0.00 C ATOM 388 CG2 VAL A 29 12.879 -2.216 2.670 1.00 0.00 C ATOM 0 H VAL A 29 9.228 -3.939 3.558 1.00 0.00 H new ATOM 0 HA VAL A 29 11.194 -3.885 1.364 1.00 0.00 H new ATOM 0 HB VAL A 29 10.810 -1.728 2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.498 -1.481 4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.134 -2.611 4.718 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.778 -3.236 4.990 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.163 -1.246 3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.511 -2.992 3.103 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.008 -2.205 1.588 1.00 0.00 H new ATOM 398 N ALA A 30 11.194 -5.651 4.068 1.00 0.00 N ATOM 399 CA ALA A 30 11.861 -6.726 4.792 1.00 0.00 C ATOM 400 C ALA A 30 11.690 -8.060 4.074 1.00 0.00 C ATOM 401 O ALA A 30 12.669 -8.737 3.758 1.00 0.00 O ATOM 402 CB ALA A 30 11.326 -6.817 6.213 1.00 0.00 C ATOM 0 H ALA A 30 10.231 -5.482 4.358 1.00 0.00 H new ATOM 0 HA ALA A 30 12.926 -6.498 4.831 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.833 -7.624 6.742 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.506 -5.875 6.731 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.255 -7.018 6.186 1.00 0.00 H new ATOM 408 N CYS A 31 10.440 -8.434 3.819 1.00 0.00 N ATOM 409 CA CYS A 31 10.140 -9.688 3.139 1.00 0.00 C ATOM 410 C CYS A 31 9.875 -9.452 1.655 1.00 0.00 C ATOM 411 O CYS A 31 9.891 -10.387 0.855 1.00 0.00 O ATOM 412 CB CYS A 31 8.928 -10.364 3.783 1.00 0.00 C ATOM 413 SG CYS A 31 7.412 -9.354 3.758 1.00 0.00 S ATOM 0 H CYS A 31 9.618 -7.886 4.073 1.00 0.00 H new ATOM 0 HA CYS A 31 11.007 -10.342 3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.734 -11.305 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.170 -10.611 4.817 1.00 0.00 H new ATOM 0 HG CYS A 31 7.700 -8.131 4.092 1.00 0.00 H new ATOM 418 N GLU A 32 9.632 -8.195 1.295 1.00 0.00 N ATOM 419 CA GLU A 32 9.364 -7.837 -0.093 1.00 0.00 C ATOM 420 C GLU A 32 8.079 -8.496 -0.586 1.00 0.00 C ATOM 421 O GLU A 32 7.982 -8.908 -1.743 1.00 0.00 O ATOM 422 CB GLU A 32 10.536 -8.249 -0.985 1.00 0.00 C ATOM 423 CG GLU A 32 11.595 -7.170 -1.136 1.00 0.00 C ATOM 424 CD GLU A 32 12.709 -7.573 -2.083 1.00 0.00 C ATOM 425 OE1 GLU A 32 13.098 -8.760 -2.071 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.190 -6.702 -2.837 1.00 0.00 O ATOM 0 H GLU A 32 9.615 -7.409 1.945 1.00 0.00 H new ATOM 0 HA GLU A 32 9.241 -6.755 -0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.999 -9.145 -0.571 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.155 -8.513 -1.972 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.127 -6.255 -1.500 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.019 -6.943 -0.158 1.00 0.00 H new ATOM 433 N THR A 33 7.092 -8.593 0.300 1.00 0.00 N ATOM 434 CA THR A 33 5.814 -9.203 -0.043 1.00 0.00 C ATOM 435 C THR A 33 4.862 -8.179 -0.652 1.00 0.00 C ATOM 436 O THR A 33 4.793 -7.028 -0.223 1.00 0.00 O ATOM 437 CB THR A 33 5.145 -9.838 1.191 1.00 0.00 C ATOM 438 OG1 THR A 33 4.089 -10.713 0.780 1.00 0.00 O ATOM 439 CG2 THR A 33 4.591 -8.766 2.118 1.00 0.00 C ATOM 0 H THR A 33 7.154 -8.256 1.261 1.00 0.00 H new ATOM 0 HA THR A 33 6.023 -9.983 -0.776 1.00 0.00 H new ATOM 0 HB THR A 33 5.899 -10.409 1.732 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.670 -11.114 1.570 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.123 -9.238 2.982 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.402 -8.120 2.453 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.850 -8.171 1.584 1.00 0.00 H new ATOM 447 N PRO A 34 4.109 -8.607 -1.676 1.00 0.00 N ATOM 448 CA PRO A 34 3.146 -7.743 -2.365 1.00 0.00 C ATOM 449 C PRO A 34 1.942 -7.405 -1.493 1.00 0.00 C ATOM 450 O PRO A 34 1.336 -8.288 -0.885 1.00 0.00 O ATOM 451 CB PRO A 34 2.715 -8.582 -3.570 1.00 0.00 C ATOM 452 CG PRO A 34 2.942 -9.993 -3.149 1.00 0.00 C ATOM 453 CD PRO A 34 4.139 -9.967 -2.240 1.00 0.00 C ATOM 0 HA PRO A 34 3.582 -6.780 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.669 -8.407 -3.821 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.301 -8.334 -4.455 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.069 -10.391 -2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.122 -10.634 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.069 -10.727 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.063 -10.155 -2.787 1.00 0.00 H new ATOM 461 N LYS A 35 1.600 -6.123 -1.436 1.00 0.00 N ATOM 462 CA LYS A 35 0.466 -5.668 -0.639 1.00 0.00 C ATOM 463 C LYS A 35 -0.835 -6.281 -1.145 1.00 0.00 C ATOM 464 O LYS A 35 -1.063 -6.410 -2.348 1.00 0.00 O ATOM 465 CB LYS A 35 0.371 -4.141 -0.676 1.00 0.00 C ATOM 466 CG LYS A 35 -0.305 -3.544 0.546 1.00 0.00 C ATOM 467 CD LYS A 35 -0.070 -2.045 0.638 1.00 0.00 C ATOM 468 CE LYS A 35 -0.984 -1.400 1.667 1.00 0.00 C ATOM 469 NZ LYS A 35 -0.891 0.086 1.637 1.00 0.00 N ATOM 0 H LYS A 35 2.092 -5.380 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 35 0.623 -5.992 0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.375 -3.725 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.179 -3.841 -1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.376 -3.743 0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.074 -4.028 1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.970 -1.854 0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.239 -1.589 -0.337 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.014 -1.703 1.479 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.722 -1.760 2.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.773 0.497 2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.092 0.396 2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.743 0.405 0.658 1.00 0.00 H new