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 136:sc= 0.592 USER MOD Set 1.2: A 17 CYS SG : rot -61:sc= -1.64 USER MOD Set 1.3: A 21 ASN : amide:sc= -2.85! C(o=-4.3!,f=-7.2!) USER MOD Set 1.4: A 28 CYS SG : rot -11:sc= 0.999 USER MOD Set 1.5: A 31 CYS SG : rot -59:sc= -1.38 USER MOD Set 2.1: A 11 THR OG1 : rot -37:sc= 0.545 USER MOD Set 2.2: A 20 GLN : amide:sc= 0.252 K(o=0.8,f=0.0084) USER MOD Single : A 16 THR OG1 : rot 32:sc= 0.171 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 149:sc= 0.776 (180deg=0.273) USER MOD Single : A 33 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 35 LYS NZ :NH3+ 141:sc= -1.01 (180deg=-3.24!) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.364 4.269 6.850 1.00 0.00 N ATOM 109 CA THR A 11 2.122 3.024 6.812 1.00 0.00 C ATOM 110 C THR A 11 1.215 1.821 7.047 1.00 0.00 C ATOM 111 O THR A 11 0.247 1.900 7.803 1.00 0.00 O ATOM 112 CB THR A 11 3.246 3.019 7.865 1.00 0.00 C ATOM 113 OG1 THR A 11 2.722 3.395 9.143 1.00 0.00 O ATOM 114 CG2 THR A 11 4.363 3.972 7.468 1.00 0.00 C ATOM 0 HA THR A 11 2.565 2.953 5.818 1.00 0.00 H new ATOM 0 HB THR A 11 3.655 2.010 7.924 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.038 4.087 9.025 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.145 3.952 8.227 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.780 3.665 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.966 4.983 7.384 1.00 0.00 H new ATOM 122 N TRP A 12 1.535 0.709 6.395 1.00 0.00 N ATOM 123 CA TRP A 12 0.749 -0.511 6.534 1.00 0.00 C ATOM 124 C TRP A 12 1.551 -1.597 7.242 1.00 0.00 C ATOM 125 O TRP A 12 2.725 -1.812 6.941 1.00 0.00 O ATOM 126 CB TRP A 12 0.295 -1.009 5.161 1.00 0.00 C ATOM 127 CG TRP A 12 1.375 -0.957 4.123 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.853 0.157 3.493 1.00 0.00 C ATOM 129 CD2 TRP A 12 2.109 -2.066 3.594 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.840 -0.194 2.604 1.00 0.00 N ATOM 131 CE2 TRP A 12 3.017 -1.551 2.647 1.00 0.00 C ATOM 132 CE3 TRP A 12 2.090 -3.443 3.829 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.894 -2.367 1.938 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.961 -4.251 3.123 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.854 -3.712 2.188 1.00 0.00 C ATOM 0 H TRP A 12 2.333 0.627 5.765 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.129 -0.281 7.138 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.060 -2.035 5.254 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.550 -0.408 4.826 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.506 1.165 3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.357 0.452 2.008 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.407 -3.868 4.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.582 -1.953 1.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.953 -5.317 3.295 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.524 -4.370 1.654 1.00 0.00 H new ATOM 146 N ASP A 13 0.910 -2.280 8.185 1.00 0.00 N ATOM 147 CA ASP A 13 1.564 -3.346 8.935 1.00 0.00 C ATOM 148 C ASP A 13 1.511 -4.663 8.167 1.00 0.00 C ATOM 149 O ASP A 13 0.449 -5.082 7.705 1.00 0.00 O ATOM 150 CB ASP A 13 0.904 -3.513 10.305 1.00 0.00 C ATOM 151 CG ASP A 13 1.297 -2.416 11.275 1.00 0.00 C ATOM 152 OD1 ASP A 13 1.458 -1.261 10.830 1.00 0.00 O ATOM 153 OD2 ASP A 13 1.445 -2.713 12.479 1.00 0.00 O ATOM 0 H ASP A 13 -0.062 -2.114 8.448 1.00 0.00 H new ATOM 0 HA ASP A 13 2.609 -3.070 9.075 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.179 -3.517 10.185 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.182 -4.480 10.723 1.00 0.00 H new ATOM 158 N CYS A 14 2.663 -5.311 8.034 1.00 0.00 N ATOM 159 CA CYS A 14 2.750 -6.579 7.321 1.00 0.00 C ATOM 160 C CYS A 14 2.109 -7.703 8.130 1.00 0.00 C ATOM 161 O CYS A 14 1.788 -7.530 9.306 1.00 0.00 O ATOM 162 CB CYS A 14 4.211 -6.921 7.021 1.00 0.00 C ATOM 163 SG CYS A 14 4.448 -7.905 5.507 1.00 0.00 S ATOM 0 H CYS A 14 3.550 -4.978 8.411 1.00 0.00 H new ATOM 0 HA CYS A 14 2.208 -6.476 6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.779 -5.995 6.932 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.626 -7.470 7.867 1.00 0.00 H new ATOM 0 HG CYS A 14 5.445 -7.421 4.827 1.00 0.00 H new ATOM 168 N ASP A 15 1.926 -8.854 7.492 1.00 0.00 N ATOM 169 CA ASP A 15 1.325 -10.007 8.152 1.00 0.00 C ATOM 170 C ASP A 15 2.338 -11.138 8.299 1.00 0.00 C ATOM 171 O ASP A 15 2.355 -11.844 9.308 1.00 0.00 O ATOM 172 CB ASP A 15 0.107 -10.494 7.365 1.00 0.00 C ATOM 173 CG ASP A 15 0.463 -10.923 5.955 1.00 0.00 C ATOM 174 OD1 ASP A 15 0.820 -12.105 5.767 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.385 -10.077 5.040 1.00 0.00 O ATOM 0 H ASP A 15 2.185 -9.013 6.518 1.00 0.00 H new ATOM 0 HA ASP A 15 1.005 -9.699 9.147 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.351 -11.331 7.892 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.637 -9.698 7.323 1.00 0.00 H new ATOM 180 N THR A 16 3.181 -11.306 7.285 1.00 0.00 N ATOM 181 CA THR A 16 4.195 -12.353 7.299 1.00 0.00 C ATOM 182 C THR A 16 5.363 -11.974 8.203 1.00 0.00 C ATOM 183 O THR A 16 5.603 -12.615 9.226 1.00 0.00 O ATOM 184 CB THR A 16 4.728 -12.638 5.883 1.00 0.00 C ATOM 185 OG1 THR A 16 3.657 -13.062 5.032 1.00 0.00 O ATOM 186 CG2 THR A 16 5.809 -13.709 5.916 1.00 0.00 C ATOM 0 H THR A 16 3.181 -10.730 6.443 1.00 0.00 H new ATOM 0 HA THR A 16 3.716 -13.252 7.686 1.00 0.00 H new ATOM 0 HB THR A 16 5.161 -11.718 5.491 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.826 -12.623 5.309 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.170 -13.893 4.904 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.636 -13.372 6.541 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.396 -14.630 6.327 1.00 0.00 H new ATOM 194 N CYS A 17 6.087 -10.928 7.819 1.00 0.00 N ATOM 195 CA CYS A 17 7.230 -10.463 8.594 1.00 0.00 C ATOM 196 C CYS A 17 6.782 -9.543 9.726 1.00 0.00 C ATOM 197 O CYS A 17 7.478 -9.392 10.731 1.00 0.00 O ATOM 198 CB CYS A 17 8.222 -9.729 7.689 1.00 0.00 C ATOM 199 SG CYS A 17 7.719 -8.033 7.255 1.00 0.00 S ATOM 0 H CYS A 17 5.902 -10.386 6.975 1.00 0.00 H new ATOM 0 HA CYS A 17 7.720 -11.334 9.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.192 -9.693 8.185 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.354 -10.303 6.772 1.00 0.00 H new ATOM 0 HG CYS A 17 6.591 -8.067 6.610 1.00 0.00 H new ATOM 204 N LEU A 18 5.615 -8.932 9.557 1.00 0.00 N ATOM 205 CA LEU A 18 5.072 -8.027 10.564 1.00 0.00 C ATOM 206 C LEU A 18 5.990 -6.826 10.769 1.00 0.00 C ATOM 207 O LEU A 18 6.311 -6.462 11.900 1.00 0.00 O ATOM 208 CB LEU A 18 4.877 -8.766 11.890 1.00 0.00 C ATOM 209 CG LEU A 18 3.869 -9.916 11.875 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.051 -10.800 13.098 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.447 -9.378 11.810 1.00 0.00 C ATOM 0 H LEU A 18 5.026 -9.047 8.732 1.00 0.00 H new ATOM 0 HA LEU A 18 4.106 -7.667 10.210 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.842 -9.159 12.209 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.563 -8.043 12.643 1.00 0.00 H new ATOM 0 HG LEU A 18 4.048 -10.520 10.985 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.325 -11.613 13.071 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.059 -11.214 13.101 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.899 -10.208 14.001 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.743 -10.210 11.800 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.255 -8.751 12.681 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.323 -8.787 10.903 1.00 0.00 H new ATOM 223 N VAL A 19 6.408 -6.212 9.666 1.00 0.00 N ATOM 224 CA VAL A 19 7.286 -5.050 9.724 1.00 0.00 C ATOM 225 C VAL A 19 6.630 -3.833 9.082 1.00 0.00 C ATOM 226 O VAL A 19 6.029 -3.933 8.013 1.00 0.00 O ATOM 227 CB VAL A 19 8.630 -5.326 9.023 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.493 -4.074 9.012 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.356 -6.479 9.698 1.00 0.00 C ATOM 0 H VAL A 19 6.152 -6.501 8.722 1.00 0.00 H new ATOM 0 HA VAL A 19 7.471 -4.845 10.779 1.00 0.00 H new ATOM 0 HB VAL A 19 8.430 -5.609 7.990 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.438 -4.288 8.513 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.973 -3.278 8.479 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.687 -3.757 10.037 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.303 -6.660 9.190 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.546 -6.228 10.742 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.740 -7.377 9.647 1.00 0.00 H new ATOM 239 N GLN A 20 6.751 -2.685 9.741 1.00 0.00 N ATOM 240 CA GLN A 20 6.170 -1.448 9.234 1.00 0.00 C ATOM 241 C GLN A 20 6.764 -1.084 7.877 1.00 0.00 C ATOM 242 O GLN A 20 7.946 -1.313 7.625 1.00 0.00 O ATOM 243 CB GLN A 20 6.398 -0.308 10.227 1.00 0.00 C ATOM 244 CG GLN A 20 5.396 0.828 10.090 1.00 0.00 C ATOM 245 CD GLN A 20 5.511 1.846 11.207 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.072 1.561 12.266 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.980 3.041 10.977 1.00 0.00 N ATOM 0 H GLN A 20 7.246 -2.586 10.627 1.00 0.00 H new ATOM 0 HA GLN A 20 5.098 -1.603 9.111 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.348 -0.705 11.241 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.404 0.087 10.089 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.547 1.327 9.132 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.386 0.417 10.080 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.525 3.234 10.085 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.028 3.766 11.692 1.00 0.00 H new ATOM 256 N ASN A 21 5.935 -0.516 7.007 1.00 0.00 N ATOM 257 CA ASN A 21 6.379 -0.120 5.675 1.00 0.00 C ATOM 258 C ASN A 21 5.716 1.186 5.247 1.00 0.00 C ATOM 259 O ASN A 21 4.583 1.475 5.631 1.00 0.00 O ATOM 260 CB ASN A 21 6.063 -1.222 4.662 1.00 0.00 C ATOM 261 CG ASN A 21 6.551 -2.584 5.117 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.736 -2.898 5.011 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.636 -3.399 5.628 1.00 0.00 N ATOM 0 H ASN A 21 4.953 -0.320 7.200 1.00 0.00 H new ATOM 0 HA ASN A 21 7.457 0.035 5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.986 -1.262 4.497 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.524 -0.975 3.705 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.905 -4.328 5.952 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.664 -3.096 5.696 1.00 0.00 H new ATOM 270 N LYS A 22 6.431 1.971 4.447 1.00 0.00 N ATOM 271 CA LYS A 22 5.913 3.245 3.963 1.00 0.00 C ATOM 272 C LYS A 22 4.664 3.037 3.114 1.00 0.00 C ATOM 273 O LYS A 22 4.465 1.986 2.505 1.00 0.00 O ATOM 274 CB LYS A 22 6.982 3.976 3.148 1.00 0.00 C ATOM 275 CG LYS A 22 7.943 4.791 3.996 1.00 0.00 C ATOM 276 CD LYS A 22 9.075 3.933 4.535 1.00 0.00 C ATOM 277 CE LYS A 22 8.763 3.408 5.928 1.00 0.00 C ATOM 278 NZ LYS A 22 9.984 2.911 6.621 1.00 0.00 N ATOM 0 H LYS A 22 7.371 1.747 4.120 1.00 0.00 H new ATOM 0 HA LYS A 22 5.645 3.853 4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.550 3.246 2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.493 4.637 2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.355 5.606 3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.402 5.245 4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.251 3.095 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.994 4.518 4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.306 4.201 6.521 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.033 2.602 5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.729 2.562 7.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.406 2.137 6.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.671 3.686 6.712 1.00 0.00 H new ATOM 292 N PRO A 23 3.800 4.063 3.069 1.00 0.00 N ATOM 293 CA PRO A 23 2.556 4.017 2.295 1.00 0.00 C ATOM 294 C PRO A 23 2.808 4.036 0.791 1.00 0.00 C ATOM 295 O PRO A 23 2.067 3.425 0.021 1.00 0.00 O ATOM 296 CB PRO A 23 1.821 5.287 2.729 1.00 0.00 C ATOM 297 CG PRO A 23 2.898 6.215 3.175 1.00 0.00 C ATOM 298 CD PRO A 23 3.972 5.346 3.770 1.00 0.00 C ATOM 0 HA PRO A 23 1.996 3.100 2.478 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.247 5.713 1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.117 5.081 3.535 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.285 6.795 2.337 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.521 6.927 3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.965 5.764 3.605 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.848 5.235 4.847 1.00 0.00 H new ATOM 306 N GLU A 24 3.858 4.740 0.380 1.00 0.00 N ATOM 307 CA GLU A 24 4.206 4.837 -1.033 1.00 0.00 C ATOM 308 C GLU A 24 4.664 3.486 -1.575 1.00 0.00 C ATOM 309 O GLU A 24 4.327 3.109 -2.696 1.00 0.00 O ATOM 310 CB GLU A 24 5.306 5.881 -1.239 1.00 0.00 C ATOM 311 CG GLU A 24 6.564 5.607 -0.434 1.00 0.00 C ATOM 312 CD GLU A 24 7.421 6.845 -0.249 1.00 0.00 C ATOM 313 OE1 GLU A 24 7.712 7.520 -1.259 1.00 0.00 O ATOM 314 OE2 GLU A 24 7.799 7.139 0.904 1.00 0.00 O ATOM 0 H GLU A 24 4.482 5.251 1.005 1.00 0.00 H new ATOM 0 HA GLU A 24 3.315 5.145 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.564 5.921 -2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.918 6.863 -0.968 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.286 5.213 0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.150 4.836 -0.934 1.00 0.00 H new ATOM 321 N ALA A 25 5.435 2.763 -0.769 1.00 0.00 N ATOM 322 CA ALA A 25 5.939 1.454 -1.166 1.00 0.00 C ATOM 323 C ALA A 25 4.795 0.470 -1.387 1.00 0.00 C ATOM 324 O ALA A 25 4.035 0.171 -0.466 1.00 0.00 O ATOM 325 CB ALA A 25 6.903 0.919 -0.117 1.00 0.00 C ATOM 0 H ALA A 25 5.724 3.062 0.162 1.00 0.00 H new ATOM 0 HA ALA A 25 6.473 1.568 -2.109 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.271 -0.059 -0.427 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.743 1.606 -0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.386 0.826 0.838 1.00 0.00 H new ATOM 331 N ILE A 26 4.679 -0.029 -2.613 1.00 0.00 N ATOM 332 CA ILE A 26 3.628 -0.979 -2.954 1.00 0.00 C ATOM 333 C ILE A 26 3.882 -2.336 -2.305 1.00 0.00 C ATOM 334 O ILE A 26 2.953 -3.113 -2.082 1.00 0.00 O ATOM 335 CB ILE A 26 3.511 -1.167 -4.478 1.00 0.00 C ATOM 336 CG1 ILE A 26 4.856 -1.599 -5.066 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.028 0.118 -5.134 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.017 -3.099 -5.168 1.00 0.00 C ATOM 0 H ILE A 26 5.300 0.209 -3.386 1.00 0.00 H new ATOM 0 HA ILE A 26 2.694 -0.565 -2.574 1.00 0.00 H new ATOM 0 HB ILE A 26 2.781 -1.951 -4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.967 -1.162 -6.058 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.659 -1.197 -4.449 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.950 -0.030 -6.211 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.050 0.386 -4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.737 0.920 -4.928 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.993 -3.332 -5.593 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.938 -3.542 -4.175 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.235 -3.506 -5.810 1.00 0.00 H new ATOM 350 N LYS A 27 5.145 -2.613 -2.001 1.00 0.00 N ATOM 351 CA LYS A 27 5.523 -3.874 -1.374 1.00 0.00 C ATOM 352 C LYS A 27 6.313 -3.629 -0.092 1.00 0.00 C ATOM 353 O LYS A 27 6.645 -2.489 0.236 1.00 0.00 O ATOM 354 CB LYS A 27 6.351 -4.722 -2.342 1.00 0.00 C ATOM 355 CG LYS A 27 7.651 -4.062 -2.769 1.00 0.00 C ATOM 356 CD LYS A 27 8.504 -5.001 -3.604 1.00 0.00 C ATOM 357 CE LYS A 27 9.491 -4.235 -4.471 1.00 0.00 C ATOM 358 NZ LYS A 27 10.534 -3.554 -3.654 1.00 0.00 N ATOM 0 H LYS A 27 5.925 -1.981 -2.179 1.00 0.00 H new ATOM 0 HA LYS A 27 4.610 -4.412 -1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.576 -5.679 -1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.753 -4.935 -3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.432 -3.161 -3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.209 -3.750 -1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.046 -5.682 -2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.861 -5.613 -4.237 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.968 -4.921 -5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.955 -3.495 -5.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.421 -3.504 -4.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.217 -2.592 -3.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.693 -4.090 -2.777 1.00 0.00 H new ATOM 372 N CYS A 28 6.614 -4.705 0.627 1.00 0.00 N ATOM 373 CA CYS A 28 7.366 -4.608 1.872 1.00 0.00 C ATOM 374 C CYS A 28 8.841 -4.330 1.595 1.00 0.00 C ATOM 375 O CYS A 28 9.282 -4.342 0.445 1.00 0.00 O ATOM 376 CB CYS A 28 7.222 -5.897 2.682 1.00 0.00 C ATOM 377 SG CYS A 28 7.409 -5.671 4.480 1.00 0.00 S ATOM 0 H CYS A 28 6.348 -5.655 0.368 1.00 0.00 H new ATOM 0 HA CYS A 28 6.959 -3.778 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.243 -6.332 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.966 -6.615 2.338 1.00 0.00 H new ATOM 0 HG CYS A 28 7.872 -4.481 4.722 1.00 0.00 H new ATOM 382 N VAL A 29 9.600 -4.081 2.658 1.00 0.00 N ATOM 383 CA VAL A 29 11.026 -3.802 2.530 1.00 0.00 C ATOM 384 C VAL A 29 11.862 -4.930 3.124 1.00 0.00 C ATOM 385 O VAL A 29 12.983 -5.183 2.684 1.00 0.00 O ATOM 386 CB VAL A 29 11.403 -2.479 3.224 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.078 -2.543 4.709 1.00 0.00 C ATOM 388 CG2 VAL A 29 12.875 -2.164 3.005 1.00 0.00 C ATOM 0 H VAL A 29 9.252 -4.067 3.617 1.00 0.00 H new ATOM 0 HA VAL A 29 11.238 -3.719 1.464 1.00 0.00 H new ATOM 0 HB VAL A 29 10.813 -1.676 2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.351 -1.600 5.182 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.010 -2.719 4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.639 -3.356 5.170 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.124 -1.226 3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.484 -2.967 3.419 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.072 -2.072 1.937 1.00 0.00 H new ATOM 398 N ALA A 30 11.308 -5.606 4.125 1.00 0.00 N ATOM 399 CA ALA A 30 12.001 -6.710 4.777 1.00 0.00 C ATOM 400 C ALA A 30 11.758 -8.023 4.040 1.00 0.00 C ATOM 401 O ALA A 30 12.701 -8.697 3.624 1.00 0.00 O ATOM 402 CB ALA A 30 11.558 -6.828 6.228 1.00 0.00 C ATOM 0 H ALA A 30 10.381 -5.408 4.502 1.00 0.00 H new ATOM 0 HA ALA A 30 13.070 -6.501 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.084 -7.657 6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.789 -5.902 6.755 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.484 -7.010 6.267 1.00 0.00 H new ATOM 408 N CYS A 31 10.489 -8.382 3.883 1.00 0.00 N ATOM 409 CA CYS A 31 10.122 -9.615 3.197 1.00 0.00 C ATOM 410 C CYS A 31 9.884 -9.361 1.711 1.00 0.00 C ATOM 411 O CYS A 31 9.894 -10.290 0.904 1.00 0.00 O ATOM 412 CB CYS A 31 8.867 -10.220 3.829 1.00 0.00 C ATOM 413 SG CYS A 31 7.364 -9.215 3.607 1.00 0.00 S ATOM 0 H CYS A 31 9.697 -7.836 4.222 1.00 0.00 H new ATOM 0 HA CYS A 31 10.948 -10.318 3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.697 -11.208 3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.042 -10.361 4.895 1.00 0.00 H new ATOM 0 HG CYS A 31 7.546 -8.040 4.133 1.00 0.00 H new ATOM 418 N GLU A 32 9.672 -8.097 1.359 1.00 0.00 N ATOM 419 CA GLU A 32 9.432 -7.722 -0.030 1.00 0.00 C ATOM 420 C GLU A 32 8.168 -8.390 -0.563 1.00 0.00 C ATOM 421 O GLU A 32 8.159 -8.937 -1.666 1.00 0.00 O ATOM 422 CB GLU A 32 10.631 -8.106 -0.900 1.00 0.00 C ATOM 423 CG GLU A 32 11.873 -7.274 -0.626 1.00 0.00 C ATOM 424 CD GLU A 32 11.590 -5.784 -0.631 1.00 0.00 C ATOM 425 OE1 GLU A 32 10.659 -5.359 -1.346 1.00 0.00 O ATOM 426 OE2 GLU A 32 12.301 -5.044 0.080 1.00 0.00 O ATOM 0 H GLU A 32 9.661 -7.316 2.015 1.00 0.00 H new ATOM 0 HA GLU A 32 9.295 -6.641 -0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.865 -9.158 -0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.357 -7.999 -1.950 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.290 -7.558 0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.630 -7.499 -1.378 1.00 0.00 H new ATOM 433 N THR A 33 7.101 -8.341 0.229 1.00 0.00 N ATOM 434 CA THR A 33 5.832 -8.942 -0.162 1.00 0.00 C ATOM 435 C THR A 33 4.890 -7.900 -0.754 1.00 0.00 C ATOM 436 O THR A 33 4.809 -6.764 -0.288 1.00 0.00 O ATOM 437 CB THR A 33 5.141 -9.621 1.035 1.00 0.00 C ATOM 438 OG1 THR A 33 4.093 -10.481 0.573 1.00 0.00 O ATOM 439 CG2 THR A 33 4.568 -8.584 1.990 1.00 0.00 C ATOM 0 H THR A 33 7.091 -7.891 1.145 1.00 0.00 H new ATOM 0 HA THR A 33 6.057 -9.695 -0.917 1.00 0.00 H new ATOM 0 HB THR A 33 5.886 -10.211 1.569 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.660 -10.910 1.340 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.085 -9.088 2.827 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.372 -7.950 2.363 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.836 -7.971 1.465 1.00 0.00 H new ATOM 447 N PRO A 34 4.158 -8.294 -1.807 1.00 0.00 N ATOM 448 CA PRO A 34 3.206 -7.409 -2.485 1.00 0.00 C ATOM 449 C PRO A 34 1.984 -7.104 -1.625 1.00 0.00 C ATOM 450 O PRO A 34 1.279 -8.012 -1.185 1.00 0.00 O ATOM 451 CB PRO A 34 2.801 -8.208 -3.726 1.00 0.00 C ATOM 452 CG PRO A 34 3.023 -9.632 -3.349 1.00 0.00 C ATOM 453 CD PRO A 34 4.202 -9.634 -2.416 1.00 0.00 C ATOM 0 HA PRO A 34 3.643 -6.437 -2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.759 -8.026 -3.991 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.403 -7.929 -4.591 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.141 -10.049 -2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.221 -10.243 -4.230 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.119 -10.420 -1.665 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.137 -9.802 -2.950 1.00 0.00 H new ATOM 461 N LYS A 35 1.738 -5.819 -1.390 1.00 0.00 N ATOM 462 CA LYS A 35 0.600 -5.393 -0.584 1.00 0.00 C ATOM 463 C LYS A 35 -0.708 -5.915 -1.170 1.00 0.00 C ATOM 464 O LYS A 35 -0.918 -5.911 -2.384 1.00 0.00 O ATOM 465 CB LYS A 35 0.557 -3.866 -0.493 1.00 0.00 C ATOM 466 CG LYS A 35 -0.237 -3.350 0.694 1.00 0.00 C ATOM 467 CD LYS A 35 -0.053 -1.853 0.880 1.00 0.00 C ATOM 468 CE LYS A 35 -1.288 -1.211 1.493 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.565 -1.735 2.859 1.00 0.00 N ATOM 0 H LYS A 35 2.312 -5.055 -1.746 1.00 0.00 H new ATOM 0 HA LYS A 35 0.720 -5.808 0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.576 -3.485 -0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.123 -3.468 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.294 -3.572 0.550 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.078 -3.871 1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.810 -1.668 1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.159 -1.389 -0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.151 -0.131 1.539 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.150 -1.396 0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.888 -0.958 3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.304 -2.465 2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.697 -2.149 3.255 1.00 0.00 H new