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 136:sc= 0.585 USER MOD Set 1.2: A 17 CYS SG : rot -55:sc= -0.708 USER MOD Set 1.3: A 21 ASN : amide:sc= -3.94! C(o=-5.5!,f=-7!) USER MOD Set 1.4: A 28 CYS SG : rot -5:sc= 0.00094! USER MOD Set 1.5: A 31 CYS SG : rot -58:sc= -1.45 USER MOD Set 2.1: A 11 THR OG1 : rot -24:sc= -0.276 USER MOD Set 2.2: A 20 GLN : amide:sc= -1.98 K(o=-2.3,f=-5.2!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 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 -68:sc= -0.922 USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= 0.624 (180deg=0.332) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 0.888 4.603 7.279 1.00 0.00 N ATOM 109 CA THR A 11 1.724 3.411 7.205 1.00 0.00 C ATOM 110 C THR A 11 0.884 2.143 7.309 1.00 0.00 C ATOM 111 O THR A 11 -0.185 2.143 7.919 1.00 0.00 O ATOM 112 CB THR A 11 2.788 3.401 8.319 1.00 0.00 C ATOM 113 OG1 THR A 11 2.168 3.622 9.591 1.00 0.00 O ATOM 114 CG2 THR A 11 3.841 4.470 8.071 1.00 0.00 C ATOM 0 HA THR A 11 2.223 3.435 6.236 1.00 0.00 H new ATOM 0 HB THR A 11 3.275 2.426 8.317 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.324 4.103 9.464 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.581 4.444 8.870 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.332 4.283 7.116 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.366 5.451 8.049 1.00 0.00 H new ATOM 122 N TRP A 12 1.375 1.064 6.710 1.00 0.00 N ATOM 123 CA TRP A 12 0.669 -0.212 6.736 1.00 0.00 C ATOM 124 C TRP A 12 1.561 -1.316 7.293 1.00 0.00 C ATOM 125 O TRP A 12 2.699 -1.487 6.857 1.00 0.00 O ATOM 126 CB TRP A 12 0.194 -0.584 5.330 1.00 0.00 C ATOM 127 CG TRP A 12 1.309 -0.690 4.335 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.945 0.340 3.703 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.918 -1.894 3.856 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.913 -0.151 2.860 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.917 -1.518 2.936 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.719 -3.253 4.116 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.711 -2.453 2.277 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.508 -4.179 3.460 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.494 -3.776 2.550 1.00 0.00 C ATOM 0 H TRP A 12 2.259 1.047 6.201 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.198 -0.107 7.389 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.336 -1.535 5.373 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.520 0.164 4.986 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.720 1.387 3.845 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.529 0.412 2.273 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.962 -3.574 4.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.472 -2.145 1.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.362 -5.232 3.652 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.095 -4.524 2.054 1.00 0.00 H new ATOM 146 N ASP A 13 1.036 -2.063 8.258 1.00 0.00 N ATOM 147 CA ASP A 13 1.785 -3.153 8.874 1.00 0.00 C ATOM 148 C ASP A 13 1.766 -4.394 7.988 1.00 0.00 C ATOM 149 O ASP A 13 0.908 -4.535 7.116 1.00 0.00 O ATOM 150 CB ASP A 13 1.205 -3.484 10.250 1.00 0.00 C ATOM 151 CG ASP A 13 -0.201 -4.043 10.166 1.00 0.00 C ATOM 152 OD1 ASP A 13 -0.451 -4.892 9.285 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.053 -3.632 10.982 1.00 0.00 O ATOM 0 H ASP A 13 0.095 -1.934 8.631 1.00 0.00 H new ATOM 0 HA ASP A 13 2.819 -2.830 8.992 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.851 -4.206 10.749 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.199 -2.584 10.865 1.00 0.00 H new ATOM 158 N CYS A 14 2.719 -5.292 8.216 1.00 0.00 N ATOM 159 CA CYS A 14 2.814 -6.522 7.438 1.00 0.00 C ATOM 160 C CYS A 14 2.192 -7.693 8.193 1.00 0.00 C ATOM 161 O CYS A 14 1.929 -7.602 9.393 1.00 0.00 O ATOM 162 CB CYS A 14 4.276 -6.831 7.110 1.00 0.00 C ATOM 163 SG CYS A 14 4.512 -7.730 5.543 1.00 0.00 S ATOM 0 H CYS A 14 3.437 -5.191 8.934 1.00 0.00 H new ATOM 0 HA CYS A 14 2.263 -6.378 6.509 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.833 -5.895 7.067 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.703 -7.419 7.922 1.00 0.00 H new ATOM 0 HG CYS A 14 5.498 -7.199 4.882 1.00 0.00 H new ATOM 168 N ASP A 15 1.959 -8.791 7.483 1.00 0.00 N ATOM 169 CA ASP A 15 1.370 -9.981 8.086 1.00 0.00 C ATOM 170 C ASP A 15 2.381 -11.122 8.137 1.00 0.00 C ATOM 171 O ASP A 15 2.409 -11.899 9.092 1.00 0.00 O ATOM 172 CB ASP A 15 0.130 -10.415 7.301 1.00 0.00 C ATOM 173 CG ASP A 15 -0.768 -11.336 8.103 1.00 0.00 C ATOM 174 OD1 ASP A 15 -0.262 -11.998 9.033 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.978 -11.395 7.799 1.00 0.00 O ATOM 0 H ASP A 15 2.169 -8.882 6.489 1.00 0.00 H new ATOM 0 HA ASP A 15 1.077 -9.735 9.107 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.434 -9.532 7.001 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.441 -10.920 6.387 1.00 0.00 H new ATOM 180 N THR A 16 3.210 -11.218 7.102 1.00 0.00 N ATOM 181 CA THR A 16 4.221 -12.265 7.028 1.00 0.00 C ATOM 182 C THR A 16 5.374 -11.985 7.984 1.00 0.00 C ATOM 183 O THR A 16 5.604 -12.736 8.933 1.00 0.00 O ATOM 184 CB THR A 16 4.777 -12.408 5.598 1.00 0.00 C ATOM 185 OG1 THR A 16 3.731 -12.796 4.702 1.00 0.00 O ATOM 186 CG2 THR A 16 5.898 -13.436 5.554 1.00 0.00 C ATOM 0 H THR A 16 3.201 -10.583 6.304 1.00 0.00 H new ATOM 0 HA THR A 16 3.733 -13.196 7.315 1.00 0.00 H new ATOM 0 HB THR A 16 5.178 -11.443 5.290 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.092 -12.883 3.795 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.275 -13.520 4.535 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.706 -13.122 6.215 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.517 -14.404 5.881 1.00 0.00 H new ATOM 194 N CYS A 17 6.097 -10.899 7.730 1.00 0.00 N ATOM 195 CA CYS A 17 7.227 -10.519 8.569 1.00 0.00 C ATOM 196 C CYS A 17 6.766 -9.673 9.752 1.00 0.00 C ATOM 197 O CYS A 17 7.446 -9.593 10.776 1.00 0.00 O ATOM 198 CB CYS A 17 8.261 -9.746 7.748 1.00 0.00 C ATOM 199 SG CYS A 17 7.755 -8.050 7.321 1.00 0.00 S ATOM 0 H CYS A 17 5.920 -10.267 6.949 1.00 0.00 H new ATOM 0 HA CYS A 17 7.685 -11.431 8.953 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.196 -9.705 8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.463 -10.295 6.829 1.00 0.00 H new ATOM 0 HG CYS A 17 6.611 -8.081 6.705 1.00 0.00 H new ATOM 204 N LEU A 18 5.606 -9.042 9.605 1.00 0.00 N ATOM 205 CA LEU A 18 5.052 -8.202 10.661 1.00 0.00 C ATOM 206 C LEU A 18 5.941 -6.988 10.913 1.00 0.00 C ATOM 207 O LEU A 18 6.246 -6.656 12.058 1.00 0.00 O ATOM 208 CB LEU A 18 4.893 -9.008 11.951 1.00 0.00 C ATOM 209 CG LEU A 18 4.138 -10.332 11.826 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.230 -11.123 13.121 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.684 -10.085 11.452 1.00 0.00 C ATOM 0 H LEU A 18 5.031 -9.096 8.764 1.00 0.00 H new ATOM 0 HA LEU A 18 4.072 -7.852 10.336 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.886 -9.215 12.351 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.377 -8.386 12.683 1.00 0.00 H new ATOM 0 HG LEU A 18 4.601 -10.918 11.032 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.687 -12.062 13.013 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.276 -11.332 13.346 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.793 -10.543 13.934 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.163 -11.039 11.368 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.208 -9.478 12.223 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.638 -9.561 10.498 1.00 0.00 H new ATOM 223 N VAL A 19 6.352 -6.328 9.835 1.00 0.00 N ATOM 224 CA VAL A 19 7.203 -5.148 9.939 1.00 0.00 C ATOM 225 C VAL A 19 6.562 -3.946 9.254 1.00 0.00 C ATOM 226 O VAL A 19 6.030 -4.060 8.151 1.00 0.00 O ATOM 227 CB VAL A 19 8.589 -5.400 9.318 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.443 -4.144 9.390 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.280 -6.565 10.011 1.00 0.00 C ATOM 0 H VAL A 19 6.110 -6.590 8.880 1.00 0.00 H new ATOM 0 HA VAL A 19 7.322 -4.936 11.002 1.00 0.00 H new ATOM 0 HB VAL A 19 8.455 -5.660 8.268 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.419 -4.342 8.946 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.952 -3.339 8.844 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.571 -3.850 10.432 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.258 -6.729 9.559 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.403 -6.337 11.070 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.674 -7.465 9.901 1.00 0.00 H new ATOM 239 N GLN A 20 6.618 -2.796 9.917 1.00 0.00 N ATOM 240 CA GLN A 20 6.042 -1.572 9.372 1.00 0.00 C ATOM 241 C GLN A 20 6.776 -1.142 8.105 1.00 0.00 C ATOM 242 O GLN A 20 7.953 -1.451 7.924 1.00 0.00 O ATOM 243 CB GLN A 20 6.096 -0.451 10.411 1.00 0.00 C ATOM 244 CG GLN A 20 5.189 0.725 10.085 1.00 0.00 C ATOM 245 CD GLN A 20 3.721 0.399 10.271 1.00 0.00 C ATOM 246 OE1 GLN A 20 3.256 -0.672 9.878 1.00 0.00 O ATOM 247 NE2 GLN A 20 2.980 1.323 10.872 1.00 0.00 N ATOM 0 H GLN A 20 7.056 -2.686 10.832 1.00 0.00 H new ATOM 0 HA GLN A 20 5.001 -1.772 9.118 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.817 -0.855 11.384 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.123 -0.095 10.496 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.453 1.570 10.721 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.360 1.036 9.055 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.406 2.196 11.182 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.985 1.159 11.024 1.00 0.00 H new ATOM 256 N ASN A 21 6.072 -0.430 7.232 1.00 0.00 N ATOM 257 CA ASN A 21 6.656 0.041 5.982 1.00 0.00 C ATOM 258 C ASN A 21 5.996 1.340 5.528 1.00 0.00 C ATOM 259 O ASN A 21 5.052 1.822 6.155 1.00 0.00 O ATOM 260 CB ASN A 21 6.511 -1.024 4.894 1.00 0.00 C ATOM 261 CG ASN A 21 6.878 -2.410 5.389 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.056 -2.753 5.492 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.867 -3.214 5.699 1.00 0.00 N ATOM 0 H ASN A 21 5.096 -0.166 7.367 1.00 0.00 H new ATOM 0 HA ASN A 21 7.715 0.233 6.155 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.483 -1.031 4.531 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.146 -0.763 4.047 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.052 -4.158 6.038 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.906 -2.887 5.598 1.00 0.00 H new ATOM 270 N LYS A 22 6.500 1.903 4.435 1.00 0.00 N ATOM 271 CA LYS A 22 5.960 3.144 3.895 1.00 0.00 C ATOM 272 C LYS A 22 4.752 2.871 3.004 1.00 0.00 C ATOM 273 O LYS A 22 4.689 1.867 2.294 1.00 0.00 O ATOM 274 CB LYS A 22 7.035 3.889 3.100 1.00 0.00 C ATOM 275 CG LYS A 22 8.254 4.260 3.926 1.00 0.00 C ATOM 276 CD LYS A 22 9.097 5.317 3.233 1.00 0.00 C ATOM 277 CE LYS A 22 8.503 6.706 3.407 1.00 0.00 C ATOM 278 NZ LYS A 22 8.825 7.285 4.740 1.00 0.00 N ATOM 0 H LYS A 22 7.283 1.519 3.906 1.00 0.00 H new ATOM 0 HA LYS A 22 5.639 3.765 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.350 3.269 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.601 4.796 2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.935 4.629 4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.858 3.371 4.104 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.109 5.300 3.638 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.174 5.084 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.882 7.363 2.625 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.421 6.656 3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.402 8.232 4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.441 6.671 5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.857 7.357 4.847 1.00 0.00 H new ATOM 292 N PRO A 23 3.771 3.784 3.039 1.00 0.00 N ATOM 293 CA PRO A 23 2.548 3.663 2.239 1.00 0.00 C ATOM 294 C PRO A 23 2.809 3.858 0.749 1.00 0.00 C ATOM 295 O PRO A 23 1.999 3.461 -0.088 1.00 0.00 O ATOM 296 CB PRO A 23 1.660 4.787 2.777 1.00 0.00 C ATOM 297 CG PRO A 23 2.611 5.791 3.331 1.00 0.00 C ATOM 298 CD PRO A 23 3.779 5.005 3.862 1.00 0.00 C ATOM 0 HA PRO A 23 2.102 2.672 2.323 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.045 5.218 1.987 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.980 4.420 3.546 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.931 6.493 2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.143 6.377 4.122 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.714 5.555 3.757 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.661 4.776 4.921 1.00 0.00 H new ATOM 306 N GLU A 24 3.944 4.469 0.426 1.00 0.00 N ATOM 307 CA GLU A 24 4.310 4.716 -0.964 1.00 0.00 C ATOM 308 C GLU A 24 4.800 3.435 -1.632 1.00 0.00 C ATOM 309 O GLU A 24 4.535 3.196 -2.810 1.00 0.00 O ATOM 310 CB GLU A 24 5.393 5.793 -1.046 1.00 0.00 C ATOM 311 CG GLU A 24 6.720 5.370 -0.439 1.00 0.00 C ATOM 312 CD GLU A 24 7.582 4.587 -1.410 1.00 0.00 C ATOM 313 OE1 GLU A 24 7.509 4.863 -2.625 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.331 3.697 -0.953 1.00 0.00 O ATOM 0 H GLU A 24 4.626 4.802 1.107 1.00 0.00 H new ATOM 0 HA GLU A 24 3.422 5.064 -1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.550 6.060 -2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.040 6.690 -0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.263 6.256 -0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.533 4.763 0.447 1.00 0.00 H new ATOM 321 N ALA A 25 5.518 2.614 -0.872 1.00 0.00 N ATOM 322 CA ALA A 25 6.044 1.357 -1.389 1.00 0.00 C ATOM 323 C ALA A 25 4.919 0.371 -1.684 1.00 0.00 C ATOM 324 O ALA A 25 4.156 0.001 -0.791 1.00 0.00 O ATOM 325 CB ALA A 25 7.033 0.753 -0.404 1.00 0.00 C ATOM 0 H ALA A 25 5.749 2.797 0.105 1.00 0.00 H new ATOM 0 HA ALA A 25 6.563 1.567 -2.324 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.417 -0.185 -0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.859 1.446 -0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.532 0.565 0.545 1.00 0.00 H new ATOM 331 N ILE A 26 4.821 -0.050 -2.940 1.00 0.00 N ATOM 332 CA ILE A 26 3.789 -0.994 -3.351 1.00 0.00 C ATOM 333 C ILE A 26 4.021 -2.367 -2.730 1.00 0.00 C ATOM 334 O ILE A 26 3.227 -3.289 -2.920 1.00 0.00 O ATOM 335 CB ILE A 26 3.737 -1.139 -4.884 1.00 0.00 C ATOM 336 CG1 ILE A 26 4.944 -1.935 -5.384 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.689 0.231 -5.544 1.00 0.00 C ATOM 338 CD1 ILE A 26 6.253 -1.188 -5.263 1.00 0.00 C ATOM 0 H ILE A 26 5.444 0.248 -3.691 1.00 0.00 H new ATOM 0 HA ILE A 26 2.838 -0.595 -2.999 1.00 0.00 H new ATOM 0 HB ILE A 26 2.831 -1.682 -5.152 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.013 -2.866 -4.821 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.784 -2.204 -6.428 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.653 0.112 -6.627 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.801 0.766 -5.208 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.579 0.798 -5.271 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.064 -1.813 -5.636 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.203 -0.270 -5.848 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.436 -0.942 -4.217 1.00 0.00 H new ATOM 350 N LYS A 27 5.113 -2.496 -1.984 1.00 0.00 N ATOM 351 CA LYS A 27 5.449 -3.756 -1.331 1.00 0.00 C ATOM 352 C LYS A 27 6.283 -3.512 -0.077 1.00 0.00 C ATOM 353 O LYS A 27 6.679 -2.381 0.208 1.00 0.00 O ATOM 354 CB LYS A 27 6.213 -4.666 -2.295 1.00 0.00 C ATOM 355 CG LYS A 27 7.657 -4.246 -2.513 1.00 0.00 C ATOM 356 CD LYS A 27 8.277 -4.975 -3.693 1.00 0.00 C ATOM 357 CE LYS A 27 9.564 -4.305 -4.148 1.00 0.00 C ATOM 358 NZ LYS A 27 10.648 -4.441 -3.136 1.00 0.00 N ATOM 0 H LYS A 27 5.781 -1.743 -1.816 1.00 0.00 H new ATOM 0 HA LYS A 27 4.520 -4.245 -1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.194 -5.686 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.698 -4.678 -3.256 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.702 -3.170 -2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.236 -4.450 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.482 -6.009 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.567 -5.001 -4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.889 -4.746 -5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.376 -3.248 -4.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.508 -3.971 -3.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.348 -3.998 -2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.846 -5.449 -2.972 1.00 0.00 H new ATOM 372 N CYS A 28 6.547 -4.579 0.669 1.00 0.00 N ATOM 373 CA CYS A 28 7.334 -4.483 1.893 1.00 0.00 C ATOM 374 C CYS A 28 8.802 -4.217 1.575 1.00 0.00 C ATOM 375 O CYS A 28 9.218 -4.271 0.417 1.00 0.00 O ATOM 376 CB CYS A 28 7.203 -5.768 2.712 1.00 0.00 C ATOM 377 SG CYS A 28 7.498 -5.547 4.496 1.00 0.00 S ATOM 0 H CYS A 28 6.227 -5.522 0.447 1.00 0.00 H new ATOM 0 HA CYS A 28 6.949 -3.648 2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.203 -6.177 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.908 -6.505 2.327 1.00 0.00 H new ATOM 0 HG CYS A 28 7.887 -4.328 4.724 1.00 0.00 H new ATOM 382 N VAL A 29 9.584 -3.930 2.611 1.00 0.00 N ATOM 383 CA VAL A 29 11.007 -3.658 2.443 1.00 0.00 C ATOM 384 C VAL A 29 11.853 -4.819 2.953 1.00 0.00 C ATOM 385 O VAL A 29 12.938 -5.083 2.436 1.00 0.00 O ATOM 386 CB VAL A 29 11.422 -2.371 3.181 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.160 -2.503 4.674 1.00 0.00 C ATOM 388 CG2 VAL A 29 12.886 -2.054 2.915 1.00 0.00 C ATOM 0 H VAL A 29 9.256 -3.880 3.576 1.00 0.00 H new ATOM 0 HA VAL A 29 11.181 -3.528 1.375 1.00 0.00 H new ATOM 0 HB VAL A 29 10.820 -1.545 2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.459 -1.584 5.179 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.098 -2.680 4.843 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.735 -3.339 5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.163 -1.142 3.444 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.506 -2.879 3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.039 -1.914 1.845 1.00 0.00 H new ATOM 398 N ALA A 30 11.348 -5.510 3.970 1.00 0.00 N ATOM 399 CA ALA A 30 12.056 -6.645 4.548 1.00 0.00 C ATOM 400 C ALA A 30 11.754 -7.929 3.782 1.00 0.00 C ATOM 401 O ALA A 30 12.628 -8.489 3.120 1.00 0.00 O ATOM 402 CB ALA A 30 11.688 -6.805 6.016 1.00 0.00 C ATOM 0 H ALA A 30 10.451 -5.303 4.410 1.00 0.00 H new ATOM 0 HA ALA A 30 13.126 -6.451 4.472 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.224 -7.657 6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.961 -5.901 6.560 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.615 -6.972 6.106 1.00 0.00 H new ATOM 408 N CYS A 31 10.512 -8.390 3.877 1.00 0.00 N ATOM 409 CA CYS A 31 10.094 -9.609 3.194 1.00 0.00 C ATOM 410 C CYS A 31 9.844 -9.343 1.712 1.00 0.00 C ATOM 411 O CYS A 31 9.886 -10.260 0.892 1.00 0.00 O ATOM 412 CB CYS A 31 8.829 -10.174 3.843 1.00 0.00 C ATOM 413 SG CYS A 31 7.357 -9.118 3.645 1.00 0.00 S ATOM 0 H CYS A 31 9.777 -7.938 4.420 1.00 0.00 H new ATOM 0 HA CYS A 31 10.897 -10.340 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.620 -11.154 3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.015 -10.324 4.906 1.00 0.00 H new ATOM 0 HG CYS A 31 7.597 -7.942 4.144 1.00 0.00 H new ATOM 418 N GLU A 32 9.585 -8.083 1.378 1.00 0.00 N ATOM 419 CA GLU A 32 9.328 -7.698 -0.005 1.00 0.00 C ATOM 420 C GLU A 32 8.057 -8.362 -0.527 1.00 0.00 C ATOM 421 O GLU A 32 7.996 -8.794 -1.679 1.00 0.00 O ATOM 422 CB GLU A 32 10.516 -8.076 -0.892 1.00 0.00 C ATOM 423 CG GLU A 32 11.812 -7.387 -0.500 1.00 0.00 C ATOM 424 CD GLU A 32 13.035 -8.072 -1.078 1.00 0.00 C ATOM 425 OE1 GLU A 32 13.073 -8.276 -2.310 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.953 -8.405 -0.300 1.00 0.00 O ATOM 0 H GLU A 32 9.548 -7.312 2.045 1.00 0.00 H new ATOM 0 HA GLU A 32 9.191 -6.617 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.661 -9.155 -0.850 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.280 -7.826 -1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.786 -6.352 -0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.893 -7.364 0.587 1.00 0.00 H new ATOM 433 N THR A 33 7.043 -8.440 0.328 1.00 0.00 N ATOM 434 CA THR A 33 5.774 -9.052 -0.045 1.00 0.00 C ATOM 435 C THR A 33 4.846 -8.037 -0.703 1.00 0.00 C ATOM 436 O THR A 33 4.767 -6.878 -0.297 1.00 0.00 O ATOM 437 CB THR A 33 5.063 -9.663 1.178 1.00 0.00 C ATOM 438 OG1 THR A 33 3.992 -10.510 0.749 1.00 0.00 O ATOM 439 CG2 THR A 33 4.520 -8.572 2.089 1.00 0.00 C ATOM 0 H THR A 33 7.076 -8.087 1.284 1.00 0.00 H new ATOM 0 HA THR A 33 6.003 -9.845 -0.756 1.00 0.00 H new ATOM 0 HB THR A 33 5.790 -10.252 1.737 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.286 -9.965 0.344 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.022 -9.027 2.945 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.342 -7.946 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.806 -7.960 1.538 1.00 0.00 H new ATOM 447 N PRO A 34 4.125 -8.481 -1.743 1.00 0.00 N ATOM 448 CA PRO A 34 3.188 -7.626 -2.479 1.00 0.00 C ATOM 449 C PRO A 34 1.957 -7.269 -1.652 1.00 0.00 C ATOM 450 O PRO A 34 1.238 -8.149 -1.179 1.00 0.00 O ATOM 451 CB PRO A 34 2.793 -8.486 -3.682 1.00 0.00 C ATOM 452 CG PRO A 34 3.001 -9.890 -3.229 1.00 0.00 C ATOM 453 CD PRO A 34 4.168 -9.851 -2.281 1.00 0.00 C ATOM 0 HA PRO A 34 3.635 -6.670 -2.750 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.756 -8.312 -3.969 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.408 -8.256 -4.552 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.110 -10.277 -2.735 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.207 -10.546 -4.075 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.069 -10.596 -1.491 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.109 -10.052 -2.793 1.00 0.00 H new ATOM 461 N LYS A 35 1.720 -5.973 -1.482 1.00 0.00 N ATOM 462 CA LYS A 35 0.575 -5.499 -0.714 1.00 0.00 C ATOM 463 C LYS A 35 -0.726 -6.073 -1.266 1.00 0.00 C ATOM 464 O LYS A 35 -0.916 -6.189 -2.476 1.00 0.00 O ATOM 465 CB LYS A 35 0.520 -3.970 -0.734 1.00 0.00 C ATOM 466 CG LYS A 35 -0.114 -3.367 0.508 1.00 0.00 C ATOM 467 CD LYS A 35 0.243 -1.898 0.661 1.00 0.00 C ATOM 468 CE LYS A 35 -0.862 -1.126 1.363 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.264 -1.772 2.643 1.00 0.00 N ATOM 0 H LYS A 35 2.306 -5.232 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 35 0.693 -5.839 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.532 -3.580 -0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.040 -3.647 -1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.197 -3.475 0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.217 -3.916 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.170 -1.805 1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.425 -1.463 -0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.525 -0.108 1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.728 -1.053 0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.919 -1.148 3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.734 -2.678 2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.420 -1.942 3.226 1.00 0.00 H new