USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 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 135:sc= 0.687 USER MOD Set 1.2: A 17 CYS SG : rot -53:sc= -2.01 USER MOD Set 1.3: A 21 ASN : amide:sc= -2.62 X(o=-1.1,f=-0.97!) USER MOD Set 1.4: A 28 CYS SG : rot -110:sc= 0.368 USER MOD Set 1.5: A 31 CYS SG : rot -56:sc= 1.41 USER MOD Set 1.6: A 33 THR OG1 : rot 109:sc= 1.1 USER MOD Single : A 11 THR OG1 : rot -22:sc= 0.193 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -3.33! C(o=-3.3!,f=-6.6!) 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 35 LYS NZ :NH3+ 157:sc= 0.272 (180deg=0.0948) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 0.850 4.257 6.975 1.00 0.00 N ATOM 109 CA THR A 11 1.693 3.074 7.097 1.00 0.00 C ATOM 110 C THR A 11 0.850 1.808 7.199 1.00 0.00 C ATOM 111 O THR A 11 -0.111 1.751 7.967 1.00 0.00 O ATOM 112 CB THR A 11 2.614 3.166 8.328 1.00 0.00 C ATOM 113 OG1 THR A 11 1.853 3.537 9.483 1.00 0.00 O ATOM 114 CG2 THR A 11 3.725 4.179 8.098 1.00 0.00 C ATOM 0 HA THR A 11 2.306 3.027 6.197 1.00 0.00 H new ATOM 0 HB THR A 11 3.065 2.187 8.491 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.031 3.990 9.201 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.363 4.227 8.981 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.320 3.877 7.236 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.289 5.161 7.912 1.00 0.00 H new ATOM 122 N TRP A 12 1.217 0.795 6.423 1.00 0.00 N ATOM 123 CA TRP A 12 0.494 -0.472 6.427 1.00 0.00 C ATOM 124 C TRP A 12 1.337 -1.577 7.053 1.00 0.00 C ATOM 125 O TRP A 12 2.414 -1.906 6.556 1.00 0.00 O ATOM 126 CB TRP A 12 0.097 -0.861 5.002 1.00 0.00 C ATOM 127 CG TRP A 12 1.257 -0.909 4.055 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.894 0.156 3.485 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.916 -2.082 3.565 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.910 -0.284 2.670 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.945 -1.653 2.703 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.739 -3.453 3.773 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.789 -2.547 2.051 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.578 -4.338 3.124 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.593 -3.883 2.272 1.00 0.00 C ATOM 0 H TRP A 12 2.011 0.826 5.783 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.408 -0.345 7.026 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.388 -1.837 5.021 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.638 -0.147 4.629 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.637 1.192 3.650 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.536 0.312 2.129 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.961 -3.814 4.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.572 -2.198 1.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.449 -5.399 3.276 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.233 -4.601 1.780 1.00 0.00 H new ATOM 146 N ASP A 13 0.841 -2.147 8.146 1.00 0.00 N ATOM 147 CA ASP A 13 1.548 -3.217 8.839 1.00 0.00 C ATOM 148 C ASP A 13 1.569 -4.489 7.998 1.00 0.00 C ATOM 149 O ASP A 13 0.642 -4.754 7.232 1.00 0.00 O ATOM 150 CB ASP A 13 0.894 -3.496 10.193 1.00 0.00 C ATOM 151 CG ASP A 13 -0.615 -3.364 10.145 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.211 -3.739 9.114 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.201 -2.883 11.139 1.00 0.00 O ATOM 0 H ASP A 13 -0.049 -1.885 8.571 1.00 0.00 H new ATOM 0 HA ASP A 13 2.576 -2.894 9.001 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.158 -4.502 10.520 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.293 -2.805 10.935 1.00 0.00 H new ATOM 158 N CYS A 14 2.632 -5.272 8.145 1.00 0.00 N ATOM 159 CA CYS A 14 2.775 -6.516 7.398 1.00 0.00 C ATOM 160 C CYS A 14 2.135 -7.679 8.151 1.00 0.00 C ATOM 161 O CYS A 14 1.748 -7.543 9.312 1.00 0.00 O ATOM 162 CB CYS A 14 4.253 -6.813 7.139 1.00 0.00 C ATOM 163 SG CYS A 14 4.553 -7.908 5.714 1.00 0.00 S ATOM 0 H CYS A 14 3.408 -5.067 8.775 1.00 0.00 H new ATOM 0 HA CYS A 14 2.263 -6.398 6.443 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.779 -5.872 6.977 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.683 -7.269 8.031 1.00 0.00 H new ATOM 0 HG CYS A 14 5.521 -7.426 4.993 1.00 0.00 H new ATOM 168 N ASP A 15 2.028 -8.822 7.482 1.00 0.00 N ATOM 169 CA ASP A 15 1.437 -10.010 8.087 1.00 0.00 C ATOM 170 C ASP A 15 2.458 -11.139 8.178 1.00 0.00 C ATOM 171 O ASP A 15 2.476 -11.899 9.147 1.00 0.00 O ATOM 172 CB ASP A 15 0.221 -10.468 7.280 1.00 0.00 C ATOM 173 CG ASP A 15 -0.225 -11.869 7.651 1.00 0.00 C ATOM 174 OD1 ASP A 15 0.560 -12.817 7.440 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.359 -12.017 8.152 1.00 0.00 O ATOM 0 H ASP A 15 2.343 -8.951 6.520 1.00 0.00 H new ATOM 0 HA ASP A 15 1.117 -9.752 9.097 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.602 -9.773 7.443 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.461 -10.435 6.217 1.00 0.00 H new ATOM 180 N THR A 16 3.308 -11.245 7.161 1.00 0.00 N ATOM 181 CA THR A 16 4.331 -12.282 7.124 1.00 0.00 C ATOM 182 C THR A 16 5.482 -11.953 8.068 1.00 0.00 C ATOM 183 O THR A 16 5.722 -12.666 9.043 1.00 0.00 O ATOM 184 CB THR A 16 4.888 -12.472 5.701 1.00 0.00 C ATOM 185 OG1 THR A 16 3.826 -12.804 4.799 1.00 0.00 O ATOM 186 CG2 THR A 16 5.944 -13.567 5.674 1.00 0.00 C ATOM 0 H THR A 16 3.308 -10.624 6.352 1.00 0.00 H new ATOM 0 HA THR A 16 3.854 -13.208 7.446 1.00 0.00 H new ATOM 0 HB THR A 16 5.350 -11.536 5.388 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.188 -12.921 3.896 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.322 -13.683 4.658 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.765 -13.297 6.339 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.502 -14.507 6.006 1.00 0.00 H new ATOM 194 N CYS A 17 6.191 -10.869 7.773 1.00 0.00 N ATOM 195 CA CYS A 17 7.318 -10.445 8.596 1.00 0.00 C ATOM 196 C CYS A 17 6.851 -9.537 9.731 1.00 0.00 C ATOM 197 O CYS A 17 7.502 -9.442 10.772 1.00 0.00 O ATOM 198 CB CYS A 17 8.356 -9.716 7.739 1.00 0.00 C ATOM 199 SG CYS A 17 7.890 -8.012 7.297 1.00 0.00 S ATOM 0 H CYS A 17 6.005 -10.268 6.970 1.00 0.00 H new ATOM 0 HA CYS A 17 7.775 -11.335 9.030 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.304 -9.694 8.276 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.521 -10.285 6.824 1.00 0.00 H new ATOM 0 HG CYS A 17 6.714 -8.014 6.742 1.00 0.00 H new ATOM 204 N LEU A 18 5.720 -8.873 9.522 1.00 0.00 N ATOM 205 CA LEU A 18 5.165 -7.973 10.527 1.00 0.00 C ATOM 206 C LEU A 18 6.085 -6.778 10.756 1.00 0.00 C ATOM 207 O LEU A 18 6.390 -6.425 11.895 1.00 0.00 O ATOM 208 CB LEU A 18 4.944 -8.721 11.843 1.00 0.00 C ATOM 209 CG LEU A 18 4.159 -10.029 11.748 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.234 -10.793 13.061 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.710 -9.755 11.371 1.00 0.00 C ATOM 0 H LEU A 18 5.169 -8.941 8.666 1.00 0.00 H new ATOM 0 HA LEU A 18 4.207 -7.605 10.160 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.918 -8.936 12.283 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.422 -8.057 12.532 1.00 0.00 H new ATOM 0 HG LEU A 18 4.607 -10.644 10.967 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.669 -11.721 12.975 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.275 -11.021 13.290 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.812 -10.185 13.861 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.166 -10.697 11.308 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.250 -9.121 12.129 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.674 -9.250 10.406 1.00 0.00 H new ATOM 223 N VAL A 19 6.524 -6.158 9.665 1.00 0.00 N ATOM 224 CA VAL A 19 7.407 -5.001 9.746 1.00 0.00 C ATOM 225 C VAL A 19 6.762 -3.772 9.114 1.00 0.00 C ATOM 226 O VAL A 19 6.245 -3.836 8.000 1.00 0.00 O ATOM 227 CB VAL A 19 8.755 -5.273 9.053 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.629 -4.028 9.077 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.465 -6.446 9.712 1.00 0.00 C ATOM 0 H VAL A 19 6.282 -6.438 8.714 1.00 0.00 H new ATOM 0 HA VAL A 19 7.583 -4.812 10.805 1.00 0.00 H new ATOM 0 HB VAL A 19 8.563 -5.532 8.012 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.577 -4.240 8.583 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.121 -3.217 8.555 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.816 -3.734 10.110 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.416 -6.624 9.210 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.647 -6.218 10.762 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.842 -7.337 9.637 1.00 0.00 H new ATOM 239 N GLN A 20 6.798 -2.655 9.834 1.00 0.00 N ATOM 240 CA GLN A 20 6.217 -1.412 9.343 1.00 0.00 C ATOM 241 C GLN A 20 6.878 -0.979 8.039 1.00 0.00 C ATOM 242 O GLN A 20 8.069 -1.209 7.829 1.00 0.00 O ATOM 243 CB GLN A 20 6.360 -0.308 10.392 1.00 0.00 C ATOM 244 CG GLN A 20 5.881 1.053 9.913 1.00 0.00 C ATOM 245 CD GLN A 20 6.980 1.857 9.247 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.934 1.298 8.706 1.00 0.00 O ATOM 247 NE2 GLN A 20 6.852 3.179 9.284 1.00 0.00 N ATOM 0 H GLN A 20 7.223 -2.586 10.759 1.00 0.00 H new ATOM 0 HA GLN A 20 5.158 -1.587 9.151 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.797 -0.589 11.282 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.407 -0.232 10.687 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.058 0.918 9.211 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.488 1.615 10.760 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.045 3.601 9.743 1.00 0.00 H new ATOM 0 HE22 GLN A 20 7.561 3.772 8.853 1.00 0.00 H new ATOM 256 N ASN A 21 6.098 -0.351 7.165 1.00 0.00 N ATOM 257 CA ASN A 21 6.609 0.113 5.880 1.00 0.00 C ATOM 258 C ASN A 21 5.951 1.429 5.477 1.00 0.00 C ATOM 259 O ASN A 21 4.944 1.836 6.056 1.00 0.00 O ATOM 260 CB ASN A 21 6.366 -0.944 4.800 1.00 0.00 C ATOM 261 CG ASN A 21 6.723 -2.341 5.268 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.899 -2.685 5.391 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.707 -3.155 5.530 1.00 0.00 N ATOM 0 H ASN A 21 5.110 -0.152 7.323 1.00 0.00 H new ATOM 0 HA ASN A 21 7.681 0.280 5.981 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.318 -0.920 4.502 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.955 -0.698 3.916 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.886 -4.108 5.847 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.748 -2.827 5.414 1.00 0.00 H new ATOM 270 N LYS A 22 6.527 2.091 4.479 1.00 0.00 N ATOM 271 CA LYS A 22 5.998 3.360 3.995 1.00 0.00 C ATOM 272 C LYS A 22 4.751 3.140 3.144 1.00 0.00 C ATOM 273 O LYS A 22 4.633 2.154 2.416 1.00 0.00 O ATOM 274 CB LYS A 22 7.060 4.102 3.181 1.00 0.00 C ATOM 275 CG LYS A 22 8.207 4.635 4.021 1.00 0.00 C ATOM 276 CD LYS A 22 7.918 6.035 4.536 1.00 0.00 C ATOM 277 CE LYS A 22 8.940 6.469 5.576 1.00 0.00 C ATOM 278 NZ LYS A 22 8.382 7.482 6.514 1.00 0.00 N ATOM 0 H LYS A 22 7.362 1.769 3.989 1.00 0.00 H new ATOM 0 HA LYS A 22 5.724 3.965 4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.459 3.430 2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.589 4.933 2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.384 3.966 4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.120 4.647 3.426 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.924 6.738 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.919 6.065 4.972 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.276 5.599 6.140 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.815 6.882 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.109 7.752 7.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.084 8.323 5.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.562 7.080 7.012 1.00 0.00 H new ATOM 292 N PRO A 23 3.799 4.080 3.234 1.00 0.00 N ATOM 293 CA PRO A 23 2.545 4.012 2.478 1.00 0.00 C ATOM 294 C PRO A 23 2.757 4.232 0.984 1.00 0.00 C ATOM 295 O PRO A 23 1.806 4.208 0.203 1.00 0.00 O ATOM 296 CB PRO A 23 1.710 5.149 3.072 1.00 0.00 C ATOM 297 CG PRO A 23 2.710 6.112 3.611 1.00 0.00 C ATOM 298 CD PRO A 23 3.872 5.282 4.082 1.00 0.00 C ATOM 0 HA PRO A 23 2.074 3.032 2.558 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.080 5.615 2.314 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.048 4.785 3.857 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.022 6.821 2.844 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.289 6.694 4.430 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.819 5.807 3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.786 5.033 5.140 1.00 0.00 H new ATOM 306 N GLU A 24 4.010 4.445 0.593 1.00 0.00 N ATOM 307 CA GLU A 24 4.345 4.669 -0.808 1.00 0.00 C ATOM 308 C GLU A 24 4.823 3.378 -1.466 1.00 0.00 C ATOM 309 O GLU A 24 4.507 3.105 -2.624 1.00 0.00 O ATOM 310 CB GLU A 24 5.424 5.747 -0.931 1.00 0.00 C ATOM 311 CG GLU A 24 6.295 5.598 -2.167 1.00 0.00 C ATOM 312 CD GLU A 24 6.822 6.926 -2.674 1.00 0.00 C ATOM 313 OE1 GLU A 24 7.765 7.465 -2.058 1.00 0.00 O ATOM 314 OE2 GLU A 24 6.290 7.428 -3.687 1.00 0.00 O ATOM 0 H GLU A 24 4.809 4.467 1.227 1.00 0.00 H new ATOM 0 HA GLU A 24 3.444 5.006 -1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.946 6.727 -0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.058 5.718 -0.045 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.135 4.942 -1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.719 5.115 -2.956 1.00 0.00 H new ATOM 321 N ALA A 25 5.587 2.588 -0.719 1.00 0.00 N ATOM 322 CA ALA A 25 6.108 1.325 -1.229 1.00 0.00 C ATOM 323 C ALA A 25 4.980 0.337 -1.503 1.00 0.00 C ATOM 324 O ALA A 25 4.194 0.014 -0.611 1.00 0.00 O ATOM 325 CB ALA A 25 7.106 0.731 -0.246 1.00 0.00 C ATOM 0 H ALA A 25 5.859 2.800 0.241 1.00 0.00 H new ATOM 0 HA ALA A 25 6.618 1.524 -2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.487 -0.212 -0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.934 1.426 -0.103 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.613 0.553 0.710 1.00 0.00 H new ATOM 331 N ILE A 26 4.905 -0.139 -2.741 1.00 0.00 N ATOM 332 CA ILE A 26 3.872 -1.091 -3.132 1.00 0.00 C ATOM 333 C ILE A 26 4.064 -2.430 -2.428 1.00 0.00 C ATOM 334 O ILE A 26 3.098 -3.130 -2.126 1.00 0.00 O ATOM 335 CB ILE A 26 3.865 -1.321 -4.655 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.114 -2.094 -5.082 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.781 0.009 -5.390 1.00 0.00 C ATOM 338 CD1 ILE A 26 6.385 -1.278 -5.009 1.00 0.00 C ATOM 0 H ILE A 26 5.547 0.119 -3.491 1.00 0.00 H new ATOM 0 HA ILE A 26 2.916 -0.660 -2.834 1.00 0.00 H new ATOM 0 HB ILE A 26 2.988 -1.914 -4.915 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.220 -2.975 -4.448 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.979 -2.451 -6.103 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.777 -0.169 -6.465 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.865 0.525 -5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.641 0.625 -5.128 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.229 -1.890 -5.326 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.299 -0.411 -5.664 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.544 -0.943 -3.984 1.00 0.00 H new ATOM 350 N LYS A 27 5.320 -2.781 -2.169 1.00 0.00 N ATOM 351 CA LYS A 27 5.641 -4.035 -1.497 1.00 0.00 C ATOM 352 C LYS A 27 6.491 -3.785 -0.256 1.00 0.00 C ATOM 353 O LYS A 27 7.113 -2.731 -0.119 1.00 0.00 O ATOM 354 CB LYS A 27 6.379 -4.975 -2.454 1.00 0.00 C ATOM 355 CG LYS A 27 7.457 -4.286 -3.272 1.00 0.00 C ATOM 356 CD LYS A 27 8.742 -4.125 -2.478 1.00 0.00 C ATOM 357 CE LYS A 27 9.708 -3.174 -3.168 1.00 0.00 C ATOM 358 NZ LYS A 27 10.978 -3.023 -2.405 1.00 0.00 N ATOM 0 H LYS A 27 6.132 -2.214 -2.414 1.00 0.00 H new ATOM 0 HA LYS A 27 4.706 -4.502 -1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.832 -5.783 -1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.657 -5.431 -3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.656 -4.864 -4.174 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.101 -3.307 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.510 -3.750 -1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.216 -5.098 -2.350 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.928 -3.543 -4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.236 -2.198 -3.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.609 -2.367 -2.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.771 -2.647 -1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.442 -3.950 -2.316 1.00 0.00 H new ATOM 372 N CYS A 28 6.516 -4.761 0.645 1.00 0.00 N ATOM 373 CA CYS A 28 7.291 -4.648 1.874 1.00 0.00 C ATOM 374 C CYS A 28 8.769 -4.423 1.567 1.00 0.00 C ATOM 375 O CYS A 28 9.203 -4.554 0.423 1.00 0.00 O ATOM 376 CB CYS A 28 7.123 -5.909 2.726 1.00 0.00 C ATOM 377 SG CYS A 28 7.336 -5.632 4.514 1.00 0.00 S ATOM 0 H CYS A 28 6.008 -5.640 0.547 1.00 0.00 H new ATOM 0 HA CYS A 28 6.918 -3.788 2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.131 -6.325 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.845 -6.656 2.396 1.00 0.00 H new ATOM 0 HG CYS A 28 8.440 -6.192 4.911 1.00 0.00 H new ATOM 382 N VAL A 29 9.536 -4.082 2.598 1.00 0.00 N ATOM 383 CA VAL A 29 10.965 -3.839 2.439 1.00 0.00 C ATOM 384 C VAL A 29 11.786 -4.963 3.060 1.00 0.00 C ATOM 385 O VAL A 29 12.900 -5.247 2.621 1.00 0.00 O ATOM 386 CB VAL A 29 11.381 -2.501 3.079 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.150 -2.533 4.582 1.00 0.00 C ATOM 388 CG2 VAL A 29 12.836 -2.189 2.762 1.00 0.00 C ATOM 0 H VAL A 29 9.192 -3.968 3.551 1.00 0.00 H new ATOM 0 HA VAL A 29 11.162 -3.798 1.368 1.00 0.00 H new ATOM 0 HB VAL A 29 10.763 -1.709 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.450 -1.579 5.017 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.093 -2.708 4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.741 -3.335 5.024 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.113 -1.240 3.222 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.472 -2.982 3.155 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.966 -2.121 1.682 1.00 0.00 H new ATOM 398 N ALA A 30 11.227 -5.601 4.083 1.00 0.00 N ATOM 399 CA ALA A 30 11.906 -6.697 4.762 1.00 0.00 C ATOM 400 C ALA A 30 11.675 -8.020 4.039 1.00 0.00 C ATOM 401 O ALA A 30 12.624 -8.697 3.643 1.00 0.00 O ATOM 402 CB ALA A 30 11.437 -6.795 6.206 1.00 0.00 C ATOM 0 H ALA A 30 10.306 -5.378 4.459 1.00 0.00 H new ATOM 0 HA ALA A 30 12.976 -6.489 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.953 -7.618 6.701 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.660 -5.863 6.725 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.362 -6.975 6.228 1.00 0.00 H new ATOM 408 N CYS A 31 10.408 -8.382 3.869 1.00 0.00 N ATOM 409 CA CYS A 31 10.051 -9.624 3.194 1.00 0.00 C ATOM 410 C CYS A 31 9.807 -9.384 1.707 1.00 0.00 C ATOM 411 O CYS A 31 9.845 -10.316 0.904 1.00 0.00 O ATOM 412 CB CYS A 31 8.803 -10.236 3.834 1.00 0.00 C ATOM 413 SG CYS A 31 7.311 -9.202 3.692 1.00 0.00 S ATOM 0 H CYS A 31 9.611 -7.832 4.190 1.00 0.00 H new ATOM 0 HA CYS A 31 10.884 -10.319 3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.607 -11.203 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.003 -10.423 4.889 1.00 0.00 H new ATOM 0 HG CYS A 31 7.546 -8.029 4.201 1.00 0.00 H new ATOM 418 N GLU A 32 9.558 -8.129 1.349 1.00 0.00 N ATOM 419 CA GLU A 32 9.308 -7.767 -0.042 1.00 0.00 C ATOM 420 C GLU A 32 8.024 -8.416 -0.550 1.00 0.00 C ATOM 421 O GLU A 32 7.984 -8.959 -1.655 1.00 0.00 O ATOM 422 CB GLU A 32 10.488 -8.187 -0.921 1.00 0.00 C ATOM 423 CG GLU A 32 11.812 -7.573 -0.497 1.00 0.00 C ATOM 424 CD GLU A 32 12.557 -8.431 0.507 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.490 -9.673 0.391 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.206 -7.862 1.409 1.00 0.00 O ATOM 0 H GLU A 32 9.524 -7.346 2.002 1.00 0.00 H new ATOM 0 HA GLU A 32 9.193 -6.684 -0.095 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.577 -9.273 -0.900 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.280 -7.904 -1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.438 -7.424 -1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.630 -6.589 -0.065 1.00 0.00 H new ATOM 433 N THR A 33 6.975 -8.357 0.264 1.00 0.00 N ATOM 434 CA THR A 33 5.691 -8.940 -0.101 1.00 0.00 C ATOM 435 C THR A 33 4.767 -7.894 -0.714 1.00 0.00 C ATOM 436 O THR A 33 4.673 -6.761 -0.243 1.00 0.00 O ATOM 437 CB THR A 33 4.994 -9.572 1.119 1.00 0.00 C ATOM 438 OG1 THR A 33 5.829 -10.586 1.690 1.00 0.00 O ATOM 439 CG2 THR A 33 3.654 -10.175 0.725 1.00 0.00 C ATOM 0 H THR A 33 6.990 -7.911 1.181 1.00 0.00 H new ATOM 0 HA THR A 33 5.895 -9.718 -0.837 1.00 0.00 H new ATOM 0 HB THR A 33 4.819 -8.788 1.856 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.188 -10.271 2.546 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.181 -10.615 1.603 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.010 -9.396 0.318 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.810 -10.947 -0.029 1.00 0.00 H new ATOM 447 N PRO A 34 4.066 -8.281 -1.790 1.00 0.00 N ATOM 448 CA PRO A 34 3.135 -7.391 -2.491 1.00 0.00 C ATOM 449 C PRO A 34 1.889 -7.090 -1.665 1.00 0.00 C ATOM 450 O PRO A 34 1.190 -8.002 -1.222 1.00 0.00 O ATOM 451 CB PRO A 34 2.766 -8.182 -3.748 1.00 0.00 C ATOM 452 CG PRO A 34 2.976 -9.609 -3.373 1.00 0.00 C ATOM 453 CD PRO A 34 4.128 -9.617 -2.406 1.00 0.00 C ATOM 0 HA PRO A 34 3.580 -6.418 -2.699 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.733 -7.998 -4.042 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.394 -7.898 -4.593 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.080 -10.028 -2.916 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.199 -10.215 -4.251 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.023 -10.407 -1.663 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.078 -9.781 -2.914 1.00 0.00 H new ATOM 461 N LYS A 35 1.615 -5.806 -1.463 1.00 0.00 N ATOM 462 CA LYS A 35 0.451 -5.384 -0.693 1.00 0.00 C ATOM 463 C LYS A 35 -0.824 -6.015 -1.242 1.00 0.00 C ATOM 464 O LYS A 35 -1.016 -6.132 -2.453 1.00 0.00 O ATOM 465 CB LYS A 35 0.327 -3.859 -0.712 1.00 0.00 C ATOM 466 CG LYS A 35 -0.394 -3.291 0.498 1.00 0.00 C ATOM 467 CD LYS A 35 -0.229 -1.784 0.590 1.00 0.00 C ATOM 468 CE LYS A 35 -1.076 -1.197 1.709 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.036 0.291 1.713 1.00 0.00 N ATOM 0 H LYS A 35 2.183 -5.039 -1.822 1.00 0.00 H new ATOM 0 HA LYS A 35 0.587 -5.719 0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.324 -3.423 -0.768 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.204 -3.557 -1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.454 -3.539 0.440 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.007 -3.756 1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.820 -1.542 0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.511 -1.328 -0.359 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.107 -1.532 1.598 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.720 -1.572 2.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.881 0.660 2.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.184 0.614 2.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.015 0.640 0.734 1.00 0.00 H new