USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 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 138:sc= 0.881 USER MOD Set 1.2: A 17 CYS SG : rot -47:sc= -4.34! USER MOD Set 1.3: A 21 ASN : amide:sc= -1.41 K(o=-9.5,f=-12!) USER MOD Set 1.4: A 28 CYS SG : rot -101:sc= -1.41 USER MOD Set 1.5: A 31 CYS SG : rot -49:sc= -3.26! USER MOD Single : A 11 THR OG1 : rot -22:sc= 0.135 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.989 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.139 4.392 7.203 1.00 0.00 N ATOM 109 CA THR A 11 1.921 3.163 7.155 1.00 0.00 C ATOM 110 C THR A 11 1.032 1.937 7.331 1.00 0.00 C ATOM 111 O THR A 11 0.015 1.991 8.023 1.00 0.00 O ATOM 112 CB THR A 11 3.014 3.150 8.241 1.00 0.00 C ATOM 113 OG1 THR A 11 2.440 3.451 9.517 1.00 0.00 O ATOM 114 CG2 THR A 11 4.107 4.158 7.920 1.00 0.00 C ATOM 0 HA THR A 11 2.393 3.128 6.173 1.00 0.00 H new ATOM 0 HB THR A 11 3.457 2.154 8.268 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.598 3.936 9.391 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.867 4.131 8.700 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.562 3.909 6.961 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.676 5.158 7.868 1.00 0.00 H new ATOM 122 N TRP A 12 1.421 0.835 6.700 1.00 0.00 N ATOM 123 CA TRP A 12 0.658 -0.405 6.788 1.00 0.00 C ATOM 124 C TRP A 12 1.470 -1.496 7.476 1.00 0.00 C ATOM 125 O TRP A 12 2.665 -1.648 7.221 1.00 0.00 O ATOM 126 CB TRP A 12 0.236 -0.868 5.393 1.00 0.00 C ATOM 127 CG TRP A 12 1.360 -0.862 4.400 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.935 0.232 3.820 1.00 0.00 C ATOM 129 CD2 TRP A 12 2.041 -2.005 3.871 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.933 -0.162 2.962 1.00 0.00 N ATOM 131 CE2 TRP A 12 3.019 -1.529 2.976 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.922 -3.383 4.067 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.869 -2.383 2.279 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.766 -4.230 3.375 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.730 -3.728 2.491 1.00 0.00 C ATOM 0 H TRP A 12 2.259 0.775 6.122 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.234 -0.212 7.384 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.174 -1.876 5.461 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.564 -0.222 5.030 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.648 1.256 4.008 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.516 0.463 2.405 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.183 -3.779 4.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.611 -1.998 1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.681 -5.297 3.518 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.376 -4.416 1.966 1.00 0.00 H new ATOM 146 N ASP A 13 0.815 -2.255 8.348 1.00 0.00 N ATOM 147 CA ASP A 13 1.478 -3.334 9.072 1.00 0.00 C ATOM 148 C ASP A 13 1.471 -4.621 8.254 1.00 0.00 C ATOM 149 O ASP A 13 0.410 -5.152 7.921 1.00 0.00 O ATOM 150 CB ASP A 13 0.794 -3.568 10.420 1.00 0.00 C ATOM 151 CG ASP A 13 -0.378 -4.524 10.316 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.248 -4.306 9.447 1.00 0.00 O ATOM 153 OD2 ASP A 13 -0.424 -5.492 11.104 1.00 0.00 O ATOM 0 H ASP A 13 -0.174 -2.143 8.571 1.00 0.00 H new ATOM 0 HA ASP A 13 2.513 -3.040 9.245 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.521 -3.965 11.129 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.447 -2.615 10.819 1.00 0.00 H new ATOM 158 N CYS A 14 2.660 -5.118 7.931 1.00 0.00 N ATOM 159 CA CYS A 14 2.792 -6.342 7.150 1.00 0.00 C ATOM 160 C CYS A 14 2.111 -7.512 7.854 1.00 0.00 C ATOM 161 O CYS A 14 1.672 -7.392 8.998 1.00 0.00 O ATOM 162 CB CYS A 14 4.269 -6.664 6.914 1.00 0.00 C ATOM 163 SG CYS A 14 4.584 -7.655 5.418 1.00 0.00 S ATOM 0 H CYS A 14 3.547 -4.691 8.198 1.00 0.00 H new ATOM 0 HA CYS A 14 2.303 -6.185 6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.826 -5.730 6.842 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.656 -7.200 7.780 1.00 0.00 H new ATOM 0 HG CYS A 14 5.632 -7.192 4.804 1.00 0.00 H new ATOM 168 N ASP A 15 2.027 -8.643 7.162 1.00 0.00 N ATOM 169 CA ASP A 15 1.400 -9.836 7.721 1.00 0.00 C ATOM 170 C ASP A 15 2.418 -10.962 7.875 1.00 0.00 C ATOM 171 O ASP A 15 2.380 -11.720 8.845 1.00 0.00 O ATOM 172 CB ASP A 15 0.244 -10.295 6.831 1.00 0.00 C ATOM 173 CG ASP A 15 -0.226 -11.696 7.169 1.00 0.00 C ATOM 174 OD1 ASP A 15 0.377 -12.664 6.658 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.195 -11.825 7.945 1.00 0.00 O ATOM 0 H ASP A 15 2.385 -8.759 6.214 1.00 0.00 H new ATOM 0 HA ASP A 15 1.011 -9.584 8.707 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.589 -9.600 6.936 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.557 -10.262 5.788 1.00 0.00 H new ATOM 180 N THR A 16 3.327 -11.068 6.911 1.00 0.00 N ATOM 181 CA THR A 16 4.353 -12.102 6.938 1.00 0.00 C ATOM 182 C THR A 16 5.436 -11.776 7.960 1.00 0.00 C ATOM 183 O THR A 16 5.600 -12.483 8.954 1.00 0.00 O ATOM 184 CB THR A 16 5.006 -12.283 5.555 1.00 0.00 C ATOM 185 OG1 THR A 16 4.020 -12.686 4.597 1.00 0.00 O ATOM 186 CG2 THR A 16 6.118 -13.319 5.612 1.00 0.00 C ATOM 0 H THR A 16 3.373 -10.450 6.101 1.00 0.00 H new ATOM 0 HA THR A 16 3.857 -13.031 7.221 1.00 0.00 H new ATOM 0 HB THR A 16 5.437 -11.328 5.254 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.443 -12.797 3.720 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.564 -13.429 4.623 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.881 -12.995 6.320 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.707 -14.276 5.934 1.00 0.00 H new ATOM 194 N CYS A 17 6.174 -10.699 7.709 1.00 0.00 N ATOM 195 CA CYS A 17 7.242 -10.277 8.607 1.00 0.00 C ATOM 196 C CYS A 17 6.708 -9.339 9.686 1.00 0.00 C ATOM 197 O CYS A 17 7.316 -9.182 10.745 1.00 0.00 O ATOM 198 CB CYS A 17 8.355 -9.584 7.819 1.00 0.00 C ATOM 199 SG CYS A 17 7.900 -7.941 7.177 1.00 0.00 S ATOM 0 H CYS A 17 6.051 -10.103 6.891 1.00 0.00 H new ATOM 0 HA CYS A 17 7.647 -11.165 9.091 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.230 -9.482 8.461 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.645 -10.221 6.983 1.00 0.00 H new ATOM 0 HG CYS A 17 6.737 -8.007 6.600 1.00 0.00 H new ATOM 204 N LEU A 18 5.567 -8.718 9.409 1.00 0.00 N ATOM 205 CA LEU A 18 4.949 -7.795 10.355 1.00 0.00 C ATOM 206 C LEU A 18 5.835 -6.575 10.584 1.00 0.00 C ATOM 207 O LEU A 18 6.034 -6.143 11.719 1.00 0.00 O ATOM 208 CB LEU A 18 4.681 -8.502 11.685 1.00 0.00 C ATOM 209 CG LEU A 18 3.838 -9.775 11.611 1.00 0.00 C ATOM 210 CD1 LEU A 18 3.945 -10.563 12.907 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.385 -9.436 11.310 1.00 0.00 C ATOM 0 H LEU A 18 5.051 -8.837 8.537 1.00 0.00 H new ATOM 0 HA LEU A 18 4.003 -7.459 9.932 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.639 -8.751 12.141 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.183 -7.799 12.353 1.00 0.00 H new ATOM 0 HG LEU A 18 4.222 -10.395 10.800 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.338 -11.466 12.835 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.985 -10.838 13.081 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.588 -9.951 13.735 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.800 -10.354 11.261 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.990 -8.796 12.099 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.323 -8.915 10.355 1.00 0.00 H new ATOM 223 N VAL A 19 6.365 -6.023 9.497 1.00 0.00 N ATOM 224 CA VAL A 19 7.228 -4.850 9.578 1.00 0.00 C ATOM 225 C VAL A 19 6.476 -3.586 9.178 1.00 0.00 C ATOM 226 O VAL A 19 5.493 -3.645 8.439 1.00 0.00 O ATOM 227 CB VAL A 19 8.468 -5.003 8.678 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.089 -4.847 7.214 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.538 -3.995 9.071 1.00 0.00 C ATOM 0 H VAL A 19 6.212 -6.369 8.550 1.00 0.00 H new ATOM 0 HA VAL A 19 7.550 -4.765 10.616 1.00 0.00 H new ATOM 0 HB VAL A 19 8.875 -6.004 8.817 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.979 -4.958 6.594 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.360 -5.611 6.943 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.656 -3.860 7.053 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.407 -4.117 8.425 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.144 -2.985 8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.830 -4.160 10.108 1.00 0.00 H new ATOM 239 N GLN A 20 6.945 -2.444 9.671 1.00 0.00 N ATOM 240 CA GLN A 20 6.316 -1.165 9.364 1.00 0.00 C ATOM 241 C GLN A 20 6.863 -0.587 8.063 1.00 0.00 C ATOM 242 O GLN A 20 8.039 -0.236 7.974 1.00 0.00 O ATOM 243 CB GLN A 20 6.539 -0.175 10.509 1.00 0.00 C ATOM 244 CG GLN A 20 5.642 1.050 10.437 1.00 0.00 C ATOM 245 CD GLN A 20 5.354 1.642 11.803 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.147 2.419 12.335 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.213 1.278 12.377 1.00 0.00 N ATOM 0 H GLN A 20 7.758 -2.379 10.284 1.00 0.00 H new ATOM 0 HA GLN A 20 5.246 -1.335 9.243 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.369 -0.685 11.457 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.580 0.147 10.503 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.115 1.806 9.810 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.702 0.780 9.956 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.585 0.631 11.899 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.964 1.645 13.296 1.00 0.00 H new ATOM 256 N ASN A 21 6.002 -0.492 7.055 1.00 0.00 N ATOM 257 CA ASN A 21 6.399 0.042 5.758 1.00 0.00 C ATOM 258 C ASN A 21 5.597 1.295 5.416 1.00 0.00 C ATOM 259 O ASN A 21 4.461 1.458 5.860 1.00 0.00 O ATOM 260 CB ASN A 21 6.207 -1.013 4.667 1.00 0.00 C ATOM 261 CG ASN A 21 6.739 -2.373 5.078 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.950 -2.594 5.110 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.834 -3.291 5.394 1.00 0.00 N ATOM 0 H ASN A 21 5.025 -0.778 7.112 1.00 0.00 H new ATOM 0 HA ASN A 21 7.454 0.311 5.812 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.147 -1.097 4.429 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.712 -0.688 3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.132 -4.224 5.678 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.841 -3.063 5.353 1.00 0.00 H new ATOM 270 N LYS A 22 6.197 2.177 4.624 1.00 0.00 N ATOM 271 CA LYS A 22 5.540 3.414 4.220 1.00 0.00 C ATOM 272 C LYS A 22 4.393 3.131 3.256 1.00 0.00 C ATOM 273 O LYS A 22 4.394 2.141 2.525 1.00 0.00 O ATOM 274 CB LYS A 22 6.549 4.361 3.566 1.00 0.00 C ATOM 275 CG LYS A 22 7.591 4.901 4.530 1.00 0.00 C ATOM 276 CD LYS A 22 8.895 5.222 3.819 1.00 0.00 C ATOM 277 CE LYS A 22 9.767 6.153 4.648 1.00 0.00 C ATOM 278 NZ LYS A 22 11.114 6.338 4.041 1.00 0.00 N ATOM 0 H LYS A 22 7.138 2.058 4.249 1.00 0.00 H new ATOM 0 HA LYS A 22 5.132 3.888 5.113 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.054 3.836 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.012 5.198 3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.209 5.800 5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.775 4.169 5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.437 4.298 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.681 5.684 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.276 7.121 4.744 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.875 5.749 5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.678 6.979 4.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.593 5.418 3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.013 6.747 3.090 1.00 0.00 H new ATOM 292 N PRO A 23 3.389 4.021 3.251 1.00 0.00 N ATOM 293 CA PRO A 23 2.218 3.889 2.380 1.00 0.00 C ATOM 294 C PRO A 23 2.559 4.119 0.912 1.00 0.00 C ATOM 295 O PRO A 23 1.712 3.950 0.035 1.00 0.00 O ATOM 296 CB PRO A 23 1.274 4.982 2.887 1.00 0.00 C ATOM 297 CG PRO A 23 2.168 5.995 3.514 1.00 0.00 C ATOM 298 CD PRO A 23 3.321 5.225 4.096 1.00 0.00 C ATOM 0 HA PRO A 23 1.792 2.887 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.696 5.415 2.071 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.559 4.585 3.608 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.515 6.719 2.777 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.642 6.554 4.288 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.248 5.797 4.055 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.148 4.972 5.142 1.00 0.00 H new ATOM 306 N GLU A 24 3.804 4.505 0.651 1.00 0.00 N ATOM 307 CA GLU A 24 4.256 4.758 -0.712 1.00 0.00 C ATOM 308 C GLU A 24 4.793 3.482 -1.353 1.00 0.00 C ATOM 309 O GLU A 24 4.569 3.227 -2.535 1.00 0.00 O ATOM 310 CB GLU A 24 5.337 5.841 -0.722 1.00 0.00 C ATOM 311 CG GLU A 24 4.880 7.162 -0.125 1.00 0.00 C ATOM 312 CD GLU A 24 5.922 8.255 -0.262 1.00 0.00 C ATOM 313 OE1 GLU A 24 7.128 7.933 -0.222 1.00 0.00 O ATOM 314 OE2 GLU A 24 5.532 9.432 -0.409 1.00 0.00 O ATOM 0 H GLU A 24 4.517 4.649 1.366 1.00 0.00 H new ATOM 0 HA GLU A 24 3.401 5.103 -1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.204 5.482 -0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.662 6.009 -1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.960 7.479 -0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.646 7.018 0.930 1.00 0.00 H new ATOM 321 N ALA A 25 5.505 2.684 -0.563 1.00 0.00 N ATOM 322 CA ALA A 25 6.073 1.434 -1.051 1.00 0.00 C ATOM 323 C ALA A 25 4.977 0.441 -1.422 1.00 0.00 C ATOM 324 O ALA A 25 4.185 0.032 -0.573 1.00 0.00 O ATOM 325 CB ALA A 25 7.002 0.833 -0.007 1.00 0.00 C ATOM 0 H ALA A 25 5.702 2.882 0.418 1.00 0.00 H new ATOM 0 HA ALA A 25 6.649 1.652 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.419 -0.100 -0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.811 1.532 0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.443 0.636 0.908 1.00 0.00 H new ATOM 331 N ILE A 26 4.939 0.057 -2.693 1.00 0.00 N ATOM 332 CA ILE A 26 3.940 -0.890 -3.175 1.00 0.00 C ATOM 333 C ILE A 26 4.119 -2.257 -2.523 1.00 0.00 C ATOM 334 O ILE A 26 3.150 -2.985 -2.307 1.00 0.00 O ATOM 335 CB ILE A 26 4.008 -1.050 -4.705 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.280 -1.800 -5.105 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.954 0.311 -5.383 1.00 0.00 C ATOM 338 CD1 ILE A 26 6.542 -0.982 -4.938 1.00 0.00 C ATOM 0 H ILE A 26 5.588 0.386 -3.408 1.00 0.00 H new ATOM 0 HA ILE A 26 2.965 -0.486 -2.904 1.00 0.00 H new ATOM 0 HB ILE A 26 3.147 -1.632 -5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.362 -2.706 -4.505 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.195 -2.114 -6.145 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.003 0.181 -6.464 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.022 0.812 -5.120 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.798 0.916 -5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.404 -1.577 -5.240 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.482 -0.089 -5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.651 -0.690 -3.893 1.00 0.00 H new ATOM 350 N LYS A 27 5.364 -2.599 -2.211 1.00 0.00 N ATOM 351 CA LYS A 27 5.672 -3.877 -1.581 1.00 0.00 C ATOM 352 C LYS A 27 6.484 -3.674 -0.306 1.00 0.00 C ATOM 353 O LYS A 27 6.908 -2.559 0.001 1.00 0.00 O ATOM 354 CB LYS A 27 6.442 -4.776 -2.552 1.00 0.00 C ATOM 355 CG LYS A 27 7.808 -4.231 -2.930 1.00 0.00 C ATOM 356 CD LYS A 27 8.747 -5.340 -3.373 1.00 0.00 C ATOM 357 CE LYS A 27 10.171 -4.832 -3.541 1.00 0.00 C ATOM 358 NZ LYS A 27 10.291 -3.885 -4.684 1.00 0.00 N ATOM 0 H LYS A 27 6.177 -2.008 -2.384 1.00 0.00 H new ATOM 0 HA LYS A 27 4.731 -4.360 -1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.565 -5.761 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.850 -4.910 -3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.700 -3.502 -3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.240 -3.706 -2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.731 -6.146 -2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.396 -5.760 -4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.490 -4.337 -2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.842 -5.677 -3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.276 -3.562 -4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.011 -4.365 -5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.670 -3.066 -4.523 1.00 0.00 H new ATOM 372 N CYS A 28 6.700 -4.758 0.431 1.00 0.00 N ATOM 373 CA CYS A 28 7.463 -4.699 1.672 1.00 0.00 C ATOM 374 C CYS A 28 8.956 -4.557 1.387 1.00 0.00 C ATOM 375 O CYS A 28 9.392 -4.661 0.241 1.00 0.00 O ATOM 376 CB CYS A 28 7.210 -5.954 2.511 1.00 0.00 C ATOM 377 SG CYS A 28 7.538 -5.737 4.290 1.00 0.00 S ATOM 0 H CYS A 28 6.357 -5.688 0.190 1.00 0.00 H new ATOM 0 HA CYS A 28 7.133 -3.823 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.173 -6.264 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.835 -6.763 2.133 1.00 0.00 H new ATOM 0 HG CYS A 28 8.695 -6.252 4.584 1.00 0.00 H new ATOM 382 N VAL A 29 9.734 -4.321 2.439 1.00 0.00 N ATOM 383 CA VAL A 29 11.177 -4.166 2.302 1.00 0.00 C ATOM 384 C VAL A 29 11.917 -5.340 2.934 1.00 0.00 C ATOM 385 O VAL A 29 12.953 -5.776 2.431 1.00 0.00 O ATOM 386 CB VAL A 29 11.665 -2.857 2.951 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.326 -2.836 4.433 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.161 -2.681 2.735 1.00 0.00 C ATOM 0 H VAL A 29 9.389 -4.233 3.395 1.00 0.00 H new ATOM 0 HA VAL A 29 11.393 -4.136 1.234 1.00 0.00 H new ATOM 0 HB VAL A 29 11.151 -2.022 2.474 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.679 -1.904 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.246 -2.912 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.810 -3.678 4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.489 -1.751 3.200 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.694 -3.519 3.184 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.373 -2.647 1.666 1.00 0.00 H new ATOM 398 N ALA A 30 11.379 -5.847 4.038 1.00 0.00 N ATOM 399 CA ALA A 30 11.987 -6.972 4.737 1.00 0.00 C ATOM 400 C ALA A 30 11.706 -8.285 4.013 1.00 0.00 C ATOM 401 O ALA A 30 12.625 -8.956 3.543 1.00 0.00 O ATOM 402 CB ALA A 30 11.482 -7.039 6.170 1.00 0.00 C ATOM 0 H ALA A 30 10.523 -5.496 4.468 1.00 0.00 H new ATOM 0 HA ALA A 30 13.066 -6.818 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.945 -7.884 6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.740 -6.116 6.690 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.399 -7.165 6.169 1.00 0.00 H new ATOM 408 N CYS A 31 10.430 -8.647 3.929 1.00 0.00 N ATOM 409 CA CYS A 31 10.026 -9.880 3.264 1.00 0.00 C ATOM 410 C CYS A 31 9.822 -9.650 1.769 1.00 0.00 C ATOM 411 O CYS A 31 9.839 -10.593 0.979 1.00 0.00 O ATOM 412 CB CYS A 31 8.739 -10.423 3.888 1.00 0.00 C ATOM 413 SG CYS A 31 7.286 -9.351 3.646 1.00 0.00 S ATOM 0 H CYS A 31 9.657 -8.103 4.314 1.00 0.00 H new ATOM 0 HA CYS A 31 10.823 -10.612 3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.528 -11.404 3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.898 -10.566 4.957 1.00 0.00 H new ATOM 0 HG CYS A 31 7.589 -8.129 3.972 1.00 0.00 H new ATOM 418 N GLU A 32 9.630 -8.390 1.390 1.00 0.00 N ATOM 419 CA GLU A 32 9.422 -8.037 -0.009 1.00 0.00 C ATOM 420 C GLU A 32 8.134 -8.659 -0.541 1.00 0.00 C ATOM 421 O GLU A 32 8.085 -9.143 -1.673 1.00 0.00 O ATOM 422 CB GLU A 32 10.611 -8.497 -0.856 1.00 0.00 C ATOM 423 CG GLU A 32 11.928 -7.855 -0.455 1.00 0.00 C ATOM 424 CD GLU A 32 13.087 -8.313 -1.320 1.00 0.00 C ATOM 425 OE1 GLU A 32 13.179 -9.528 -1.595 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.902 -7.456 -1.721 1.00 0.00 O ATOM 0 H GLU A 32 9.614 -7.598 2.032 1.00 0.00 H new ATOM 0 HA GLU A 32 9.336 -6.952 -0.075 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.705 -9.580 -0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.410 -8.270 -1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.835 -6.771 -0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.141 -8.092 0.587 1.00 0.00 H new ATOM 433 N THR A 33 7.091 -8.641 0.283 1.00 0.00 N ATOM 434 CA THR A 33 5.803 -9.203 -0.103 1.00 0.00 C ATOM 435 C THR A 33 4.890 -8.134 -0.693 1.00 0.00 C ATOM 436 O THR A 33 4.848 -6.995 -0.229 1.00 0.00 O ATOM 437 CB THR A 33 5.095 -9.861 1.097 1.00 0.00 C ATOM 438 OG1 THR A 33 3.972 -10.626 0.645 1.00 0.00 O ATOM 439 CG2 THR A 33 4.630 -8.809 2.094 1.00 0.00 C ATOM 0 H THR A 33 7.113 -8.243 1.222 1.00 0.00 H new ATOM 0 HA THR A 33 6.004 -9.962 -0.859 1.00 0.00 H new ATOM 0 HB THR A 33 5.807 -10.521 1.593 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.529 -11.042 1.414 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.133 -9.297 2.933 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.490 -8.248 2.459 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.933 -8.128 1.606 1.00 0.00 H new ATOM 447 N PRO A 34 4.141 -8.507 -1.741 1.00 0.00 N ATOM 448 CA PRO A 34 3.214 -7.594 -2.416 1.00 0.00 C ATOM 449 C PRO A 34 2.007 -7.249 -1.551 1.00 0.00 C ATOM 450 O PRO A 34 1.307 -8.135 -1.061 1.00 0.00 O ATOM 451 CB PRO A 34 2.777 -8.383 -3.653 1.00 0.00 C ATOM 452 CG PRO A 34 2.957 -9.812 -3.273 1.00 0.00 C ATOM 453 CD PRO A 34 4.140 -9.849 -2.347 1.00 0.00 C ATOM 0 HA PRO A 34 3.681 -6.637 -2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.740 -8.170 -3.913 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.383 -8.125 -4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.065 -10.200 -2.782 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.131 -10.431 -4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.036 -10.630 -1.594 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.066 -10.047 -2.886 1.00 0.00 H new ATOM 461 N LYS A 35 1.768 -5.955 -1.367 1.00 0.00 N ATOM 462 CA LYS A 35 0.644 -5.491 -0.562 1.00 0.00 C ATOM 463 C LYS A 35 -0.667 -6.089 -1.062 1.00 0.00 C ATOM 464 O LYS A 35 -0.905 -6.206 -2.264 1.00 0.00 O ATOM 465 CB LYS A 35 0.564 -3.963 -0.593 1.00 0.00 C ATOM 466 CG LYS A 35 -0.143 -3.366 0.611 1.00 0.00 C ATOM 467 CD LYS A 35 -0.052 -1.849 0.617 1.00 0.00 C ATOM 468 CE LYS A 35 -0.920 -1.243 1.709 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.345 -1.136 1.290 1.00 0.00 N ATOM 0 H LYS A 35 2.338 -5.208 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 35 0.805 -5.820 0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.574 -3.556 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.044 -3.653 -1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.190 -3.668 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.298 -3.761 1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.985 -1.546 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.362 -1.461 -0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.851 -1.854 2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.542 -0.254 1.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.903 -0.718 2.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.414 -0.532 0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.714 -2.083 1.069 1.00 0.00 H new