USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 164 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 9 CYS SG : rot 125:sc= 0.419 USER MOD Set 1.2: A 12 CYS SG : rot -60:sc= -1.58 USER MOD Set 1.3: A 16 ASN : amide:sc= -2.26! C(o=-5.7!,f=-12!) USER MOD Set 1.4: A 23 CYS SG : rot 4:sc= -1.9! USER MOD Set 1.5: A 26 CYS SG : rot 180:sc= -0.921 USER MOD Set 1.6: A 28 THR OG1 : rot 97:sc= 0.5 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0141 X(o=-0.014,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= -0.364 (180deg=-1.21!) USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0267) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.438 -2.005 5.191 1.00 0.00 N ATOM 99 CA TRP A 7 -2.455 -2.944 5.720 1.00 0.00 C ATOM 100 C TRP A 7 -1.282 -2.206 6.354 1.00 0.00 C ATOM 101 O TRP A 7 -0.868 -1.151 5.873 1.00 0.00 O ATOM 102 CB TRP A 7 -1.953 -3.868 4.609 1.00 0.00 C ATOM 103 CG TRP A 7 -1.697 -3.155 3.316 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.633 -2.685 2.440 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.420 -2.834 2.751 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.017 -2.091 1.365 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.659 -2.169 1.533 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.900 -3.043 3.157 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.375 -1.713 0.719 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.925 -2.590 2.349 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.658 -1.930 1.142 1.00 0.00 C ATOM 0 HA TRP A 7 -2.940 -3.544 6.490 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.033 -4.353 4.937 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.687 -4.656 4.442 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.702 -2.768 2.573 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.493 -1.662 0.571 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.116 -3.550 4.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.171 -1.206 -0.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.949 -2.747 2.653 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.481 -1.586 0.534 1.00 0.00 H new ATOM 122 N ASP A 8 -0.751 -2.765 7.435 1.00 0.00 N ATOM 123 CA ASP A 8 0.376 -2.159 8.135 1.00 0.00 C ATOM 124 C ASP A 8 1.700 -2.700 7.603 1.00 0.00 C ATOM 125 O ASP A 8 1.799 -3.867 7.225 1.00 0.00 O ATOM 126 CB ASP A 8 0.271 -2.420 9.638 1.00 0.00 C ATOM 127 CG ASP A 8 -1.122 -2.163 10.174 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.094 -2.660 9.567 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.242 -1.465 11.202 1.00 0.00 O ATOM 0 H ASP A 8 -1.083 -3.637 7.846 1.00 0.00 H new ATOM 0 HA ASP A 8 0.346 -1.084 7.959 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.552 -3.453 9.845 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.983 -1.784 10.165 1.00 0.00 H new ATOM 134 N CYS A 9 2.715 -1.842 7.575 1.00 0.00 N ATOM 135 CA CYS A 9 4.032 -2.232 7.087 1.00 0.00 C ATOM 136 C CYS A 9 4.778 -3.053 8.135 1.00 0.00 C ATOM 137 O CYS A 9 4.399 -3.076 9.306 1.00 0.00 O ATOM 138 CB CYS A 9 4.850 -0.993 6.717 1.00 0.00 C ATOM 139 SG CYS A 9 6.285 -1.339 5.650 1.00 0.00 S ATOM 0 H CYS A 9 2.650 -0.872 7.885 1.00 0.00 H new ATOM 0 HA CYS A 9 3.895 -2.847 6.198 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.199 -0.279 6.212 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.199 -0.515 7.632 1.00 0.00 H new ATOM 0 HG CYS A 9 6.215 -0.607 4.578 1.00 0.00 H new ATOM 144 N ASP A 10 5.841 -3.725 7.705 1.00 0.00 N ATOM 145 CA ASP A 10 6.642 -4.546 8.606 1.00 0.00 C ATOM 146 C ASP A 10 8.071 -4.020 8.695 1.00 0.00 C ATOM 147 O ASP A 10 8.897 -4.554 9.437 1.00 0.00 O ATOM 148 CB ASP A 10 6.649 -6.001 8.133 1.00 0.00 C ATOM 149 CG ASP A 10 7.493 -6.894 9.022 1.00 0.00 C ATOM 150 OD1 ASP A 10 7.580 -6.612 10.235 1.00 0.00 O ATOM 151 OD2 ASP A 10 8.065 -7.876 8.503 1.00 0.00 O ATOM 0 H ASP A 10 6.168 -3.717 6.739 1.00 0.00 H new ATOM 0 HA ASP A 10 6.194 -4.497 9.598 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.626 -6.378 8.110 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.028 -6.046 7.112 1.00 0.00 H new ATOM 156 N THR A 11 8.357 -2.968 7.933 1.00 0.00 N ATOM 157 CA THR A 11 9.687 -2.371 7.924 1.00 0.00 C ATOM 158 C THR A 11 9.646 -0.932 8.424 1.00 0.00 C ATOM 159 O THR A 11 10.298 -0.586 9.410 1.00 0.00 O ATOM 160 CB THR A 11 10.305 -2.395 6.513 1.00 0.00 C ATOM 161 OG1 THR A 11 11.057 -3.600 6.330 1.00 0.00 O ATOM 162 CG2 THR A 11 11.206 -1.190 6.296 1.00 0.00 C ATOM 0 H THR A 11 7.686 -2.512 7.315 1.00 0.00 H new ATOM 0 HA THR A 11 10.306 -2.968 8.593 1.00 0.00 H new ATOM 0 HB THR A 11 9.495 -2.358 5.784 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.446 -3.610 5.430 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.631 -1.229 5.293 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.624 -0.275 6.408 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.011 -1.200 7.031 1.00 0.00 H new ATOM 170 N CYS A 12 8.876 -0.093 7.737 1.00 0.00 N ATOM 171 CA CYS A 12 8.750 1.310 8.112 1.00 0.00 C ATOM 172 C CYS A 12 7.509 1.534 8.970 1.00 0.00 C ATOM 173 O CYS A 12 7.152 2.672 9.280 1.00 0.00 O ATOM 174 CB CYS A 12 8.682 2.188 6.860 1.00 0.00 C ATOM 175 SG CYS A 12 6.993 2.474 6.243 1.00 0.00 S ATOM 0 H CYS A 12 8.330 -0.361 6.918 1.00 0.00 H new ATOM 0 HA CYS A 12 9.628 1.586 8.696 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.145 3.150 7.079 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.272 1.722 6.070 1.00 0.00 H new ATOM 0 HG CYS A 12 6.445 1.336 5.936 1.00 0.00 H new ATOM 180 N LEU A 13 6.855 0.443 9.353 1.00 0.00 N ATOM 181 CA LEU A 13 5.654 0.519 10.177 1.00 0.00 C ATOM 182 C LEU A 13 4.750 1.658 9.718 1.00 0.00 C ATOM 183 O LEU A 13 4.868 2.789 10.191 1.00 0.00 O ATOM 184 CB LEU A 13 6.032 0.713 11.646 1.00 0.00 C ATOM 185 CG LEU A 13 6.789 -0.442 12.304 1.00 0.00 C ATOM 186 CD1 LEU A 13 5.853 -1.264 13.176 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.445 -1.318 11.248 1.00 0.00 C ATOM 0 H LEU A 13 7.137 -0.506 9.106 1.00 0.00 H new ATOM 0 HA LEU A 13 5.109 -0.419 10.069 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.641 1.613 11.728 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.119 0.893 12.214 1.00 0.00 H new ATOM 0 HG LEU A 13 7.571 -0.026 12.939 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.408 -2.081 13.636 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.430 -0.629 13.955 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.049 -1.672 12.563 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.979 -2.135 11.733 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.680 -1.727 10.588 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.147 -0.721 10.665 1.00 0.00 H new ATOM 199 N VAL A 14 3.845 1.352 8.794 1.00 0.00 N ATOM 200 CA VAL A 14 2.917 2.349 8.272 1.00 0.00 C ATOM 201 C VAL A 14 1.721 1.687 7.597 1.00 0.00 C ATOM 202 O VAL A 14 1.864 0.673 6.916 1.00 0.00 O ATOM 203 CB VAL A 14 3.609 3.285 7.263 1.00 0.00 C ATOM 204 CG1 VAL A 14 3.184 2.947 5.842 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.301 4.739 7.588 1.00 0.00 C ATOM 0 H VAL A 14 3.734 0.421 8.391 1.00 0.00 H new ATOM 0 HA VAL A 14 2.571 2.936 9.123 1.00 0.00 H new ATOM 0 HB VAL A 14 4.687 3.139 7.339 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.683 3.619 5.143 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.460 1.917 5.615 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.104 3.063 5.748 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.798 5.386 6.865 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.224 4.902 7.541 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.660 4.972 8.591 1.00 0.00 H new ATOM 215 N GLN A 15 0.542 2.270 7.792 1.00 0.00 N ATOM 216 CA GLN A 15 -0.679 1.736 7.201 1.00 0.00 C ATOM 217 C GLN A 15 -0.905 2.307 5.805 1.00 0.00 C ATOM 218 O GLN A 15 -0.625 3.477 5.550 1.00 0.00 O ATOM 219 CB GLN A 15 -1.881 2.051 8.094 1.00 0.00 C ATOM 220 CG GLN A 15 -2.084 1.047 9.218 1.00 0.00 C ATOM 221 CD GLN A 15 -3.308 1.352 10.059 1.00 0.00 C ATOM 222 OE1 GLN A 15 -4.200 0.516 10.204 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.355 2.555 10.620 1.00 0.00 N ATOM 0 H GLN A 15 0.407 3.111 8.354 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.569 0.655 7.117 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.753 3.044 8.524 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.781 2.083 7.480 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.179 0.047 8.794 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.201 1.040 9.857 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.593 3.217 10.473 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.153 2.817 11.198 1.00 0.00 H new ATOM 232 N ASN A 16 -1.411 1.471 4.905 1.00 0.00 N ATOM 233 CA ASN A 16 -1.673 1.894 3.533 1.00 0.00 C ATOM 234 C ASN A 16 -2.979 1.295 3.019 1.00 0.00 C ATOM 235 O ASN A 16 -3.446 0.272 3.522 1.00 0.00 O ATOM 236 CB ASN A 16 -0.515 1.481 2.621 1.00 0.00 C ATOM 237 CG ASN A 16 0.811 1.441 3.353 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.759 2.133 2.982 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.885 0.626 4.399 1.00 0.00 N ATOM 0 H ASN A 16 -1.648 0.498 5.100 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.764 2.980 3.524 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.723 0.499 2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.446 2.180 1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.753 0.556 4.930 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.074 0.071 4.671 1.00 0.00 H new ATOM 246 N LYS A 17 -3.564 1.939 2.016 1.00 0.00 N ATOM 247 CA LYS A 17 -4.814 1.470 1.431 1.00 0.00 C ATOM 248 C LYS A 17 -4.628 0.112 0.762 1.00 0.00 C ATOM 249 O LYS A 17 -3.596 -0.171 0.153 1.00 0.00 O ATOM 250 CB LYS A 17 -5.337 2.486 0.411 1.00 0.00 C ATOM 251 CG LYS A 17 -4.607 2.441 -0.920 1.00 0.00 C ATOM 252 CD LYS A 17 -5.411 3.113 -2.020 1.00 0.00 C ATOM 253 CE LYS A 17 -5.326 4.629 -1.925 1.00 0.00 C ATOM 254 NZ LYS A 17 -3.938 5.091 -1.653 1.00 0.00 N ATOM 0 H LYS A 17 -3.192 2.788 1.591 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.543 1.362 2.234 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.398 2.304 0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.249 3.488 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.640 2.934 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.410 1.404 -1.193 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.042 2.787 -2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.453 2.801 -1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.680 5.071 -2.856 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.987 4.981 -1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.854 6.099 -1.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.718 4.956 -0.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.270 4.541 -2.230 1.00 0.00 H new ATOM 268 N PRO A 18 -5.649 -0.750 0.876 1.00 0.00 N ATOM 269 CA PRO A 18 -5.621 -2.092 0.287 1.00 0.00 C ATOM 270 C PRO A 18 -5.692 -2.058 -1.236 1.00 0.00 C ATOM 271 O PRO A 18 -5.489 -3.077 -1.898 1.00 0.00 O ATOM 272 CB PRO A 18 -6.873 -2.759 0.865 1.00 0.00 C ATOM 273 CG PRO A 18 -7.792 -1.630 1.182 1.00 0.00 C ATOM 274 CD PRO A 18 -6.910 -0.481 1.587 1.00 0.00 C ATOM 0 HA PRO A 18 -4.695 -2.619 0.517 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.322 -3.446 0.148 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.636 -3.339 1.757 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.402 -1.368 0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.477 -1.898 1.986 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.339 0.477 1.295 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.763 -0.448 2.667 1.00 0.00 H new ATOM 282 N GLU A 19 -5.977 -0.882 -1.785 1.00 0.00 N ATOM 283 CA GLU A 19 -6.073 -0.717 -3.231 1.00 0.00 C ATOM 284 C GLU A 19 -4.707 -0.409 -3.835 1.00 0.00 C ATOM 285 O GLU A 19 -4.552 -0.362 -5.056 1.00 0.00 O ATOM 286 CB GLU A 19 -7.059 0.401 -3.575 1.00 0.00 C ATOM 287 CG GLU A 19 -8.161 0.579 -2.544 1.00 0.00 C ATOM 288 CD GLU A 19 -9.427 1.165 -3.139 1.00 0.00 C ATOM 289 OE1 GLU A 19 -9.360 2.283 -3.692 1.00 0.00 O ATOM 290 OE2 GLU A 19 -10.484 0.507 -3.051 1.00 0.00 O ATOM 0 H GLU A 19 -6.145 -0.029 -1.251 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.435 -1.654 -3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.512 1.338 -3.675 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.511 0.190 -4.544 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.389 -0.386 -2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.805 1.229 -1.745 1.00 0.00 H new ATOM 297 N ALA A 20 -3.718 -0.200 -2.972 1.00 0.00 N ATOM 298 CA ALA A 20 -2.363 0.102 -3.419 1.00 0.00 C ATOM 299 C ALA A 20 -1.577 -1.176 -3.689 1.00 0.00 C ATOM 300 O ALA A 20 -2.005 -2.269 -3.320 1.00 0.00 O ATOM 301 CB ALA A 20 -1.646 0.959 -2.388 1.00 0.00 C ATOM 0 H ALA A 20 -3.830 -0.234 -1.959 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.430 0.659 -4.353 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.636 1.177 -2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.191 1.893 -2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.597 0.423 -1.440 1.00 0.00 H new ATOM 307 N ILE A 21 -0.425 -1.031 -4.334 1.00 0.00 N ATOM 308 CA ILE A 21 0.422 -2.173 -4.652 1.00 0.00 C ATOM 309 C ILE A 21 1.658 -2.208 -3.758 1.00 0.00 C ATOM 310 O ILE A 21 2.249 -3.265 -3.538 1.00 0.00 O ATOM 311 CB ILE A 21 0.869 -2.151 -6.126 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.348 -2.200 -7.051 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.806 -3.315 -6.414 1.00 0.00 C ATOM 314 CD1 ILE A 21 0.001 -2.073 -8.518 1.00 0.00 C ATOM 0 H ILE A 21 -0.057 -0.133 -4.647 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.176 -3.067 -4.476 1.00 0.00 H new ATOM 0 HB ILE A 21 1.408 -1.222 -6.312 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.877 -3.140 -6.892 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.034 -1.398 -6.778 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.113 -3.285 -7.460 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.686 -3.240 -5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.291 -4.255 -6.214 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.911 -2.116 -9.114 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.503 -1.121 -8.691 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.662 -2.890 -8.807 1.00 0.00 H new ATOM 326 N LYS A 22 2.043 -1.045 -3.246 1.00 0.00 N ATOM 327 CA LYS A 22 3.205 -0.940 -2.373 1.00 0.00 C ATOM 328 C LYS A 22 2.965 0.081 -1.265 1.00 0.00 C ATOM 329 O LYS A 22 1.907 0.707 -1.203 1.00 0.00 O ATOM 330 CB LYS A 22 4.443 -0.548 -3.183 1.00 0.00 C ATOM 331 CG LYS A 22 4.246 0.698 -4.030 1.00 0.00 C ATOM 332 CD LYS A 22 5.377 0.879 -5.028 1.00 0.00 C ATOM 333 CE LYS A 22 4.984 1.829 -6.148 1.00 0.00 C ATOM 334 NZ LYS A 22 4.083 1.177 -7.139 1.00 0.00 N ATOM 0 H LYS A 22 1.566 -0.160 -3.421 1.00 0.00 H new ATOM 0 HA LYS A 22 3.372 -1.914 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.277 -0.385 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.720 -1.379 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.297 0.631 -4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.187 1.573 -3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.258 1.264 -4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.651 -0.088 -5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.487 2.703 -5.726 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.882 2.186 -6.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.934 1.816 -7.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.517 0.293 -7.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.169 0.966 -6.691 1.00 0.00 H new ATOM 348 N CYS A 23 3.954 0.245 -0.394 1.00 0.00 N ATOM 349 CA CYS A 23 3.851 1.191 0.711 1.00 0.00 C ATOM 350 C CYS A 23 3.951 2.629 0.208 1.00 0.00 C ATOM 351 O CYS A 23 4.611 2.902 -0.796 1.00 0.00 O ATOM 352 CB CYS A 23 4.949 0.923 1.744 1.00 0.00 C ATOM 353 SG CYS A 23 4.485 1.358 3.450 1.00 0.00 S ATOM 0 H CYS A 23 4.837 -0.265 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 23 2.877 1.056 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.216 -0.133 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.840 1.486 1.466 1.00 0.00 H new ATOM 0 HG CYS A 23 3.246 1.752 3.476 1.00 0.00 H new ATOM 358 N VAL A 24 3.292 3.543 0.912 1.00 0.00 N ATOM 359 CA VAL A 24 3.308 4.953 0.539 1.00 0.00 C ATOM 360 C VAL A 24 4.251 5.748 1.434 1.00 0.00 C ATOM 361 O VAL A 24 4.196 6.977 1.473 1.00 0.00 O ATOM 362 CB VAL A 24 1.899 5.570 0.620 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.405 5.587 2.058 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.897 6.972 0.029 1.00 0.00 C ATOM 0 H VAL A 24 2.740 3.333 1.744 1.00 0.00 H new ATOM 0 HA VAL A 24 3.661 5.004 -0.491 1.00 0.00 H new ATOM 0 HB VAL A 24 1.217 4.953 0.035 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.408 6.026 2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.367 4.567 2.442 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.086 6.179 2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.894 7.393 0.094 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.592 7.602 0.584 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.204 6.927 -1.016 1.00 0.00 H new ATOM 374 N ALA A 25 5.116 5.039 2.151 1.00 0.00 N ATOM 375 CA ALA A 25 6.075 5.678 3.043 1.00 0.00 C ATOM 376 C ALA A 25 7.495 5.202 2.758 1.00 0.00 C ATOM 377 O ALA A 25 8.443 5.986 2.794 1.00 0.00 O ATOM 378 CB ALA A 25 5.707 5.407 4.494 1.00 0.00 C ATOM 0 H ALA A 25 5.172 4.021 2.131 1.00 0.00 H new ATOM 0 HA ALA A 25 6.039 6.753 2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.432 5.890 5.149 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.712 5.804 4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.713 4.332 4.676 1.00 0.00 H new ATOM 384 N CYS A 26 7.635 3.911 2.473 1.00 0.00 N ATOM 385 CA CYS A 26 8.939 3.328 2.182 1.00 0.00 C ATOM 386 C CYS A 26 8.971 2.744 0.774 1.00 0.00 C ATOM 387 O CYS A 26 10.041 2.475 0.227 1.00 0.00 O ATOM 388 CB CYS A 26 9.275 2.241 3.205 1.00 0.00 C ATOM 389 SG CYS A 26 8.322 0.704 2.996 1.00 0.00 S ATOM 0 H CYS A 26 6.860 3.249 2.438 1.00 0.00 H new ATOM 0 HA CYS A 26 9.686 4.120 2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.338 2.009 3.137 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.098 2.632 4.207 1.00 0.00 H new ATOM 0 HG CYS A 26 8.677 -0.154 3.906 1.00 0.00 H new ATOM 394 N GLU A 27 7.792 2.550 0.192 1.00 0.00 N ATOM 395 CA GLU A 27 7.686 1.996 -1.153 1.00 0.00 C ATOM 396 C GLU A 27 7.978 0.499 -1.150 1.00 0.00 C ATOM 397 O GLU A 27 8.720 -0.003 -1.995 1.00 0.00 O ATOM 398 CB GLU A 27 8.650 2.713 -2.101 1.00 0.00 C ATOM 399 CG GLU A 27 8.800 4.197 -1.810 1.00 0.00 C ATOM 400 CD GLU A 27 9.210 4.993 -3.033 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.182 4.588 -3.704 1.00 0.00 O ATOM 402 OE2 GLU A 27 8.561 6.021 -3.318 1.00 0.00 O ATOM 0 H GLU A 27 6.897 2.768 0.630 1.00 0.00 H new ATOM 0 HA GLU A 27 6.664 2.148 -1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.629 2.238 -2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.300 2.586 -3.126 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.856 4.586 -1.428 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.543 4.336 -1.025 1.00 0.00 H new ATOM 409 N THR A 28 7.389 -0.211 -0.192 1.00 0.00 N ATOM 410 CA THR A 28 7.586 -1.650 -0.077 1.00 0.00 C ATOM 411 C THR A 28 6.537 -2.416 -0.874 1.00 0.00 C ATOM 412 O THR A 28 5.375 -2.016 -0.961 1.00 0.00 O ATOM 413 CB THR A 28 7.532 -2.108 1.393 1.00 0.00 C ATOM 414 OG1 THR A 28 8.860 -2.305 1.894 1.00 0.00 O ATOM 415 CG2 THR A 28 6.737 -3.399 1.529 1.00 0.00 C ATOM 0 H THR A 28 6.772 0.188 0.515 1.00 0.00 H new ATOM 0 HA THR A 28 8.574 -1.866 -0.482 1.00 0.00 H new ATOM 0 HB THR A 28 7.036 -1.331 1.975 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.150 -1.503 2.377 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.713 -3.703 2.576 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.719 -3.239 1.174 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.209 -4.181 0.935 1.00 0.00 H new ATOM 423 N PRO A 29 6.950 -3.543 -1.471 1.00 0.00 N ATOM 424 CA PRO A 29 6.059 -4.389 -2.271 1.00 0.00 C ATOM 425 C PRO A 29 5.020 -5.106 -1.417 1.00 0.00 C ATOM 426 O PRO A 29 5.360 -5.929 -0.567 1.00 0.00 O ATOM 427 CB PRO A 29 7.013 -5.399 -2.914 1.00 0.00 C ATOM 428 CG PRO A 29 8.180 -5.460 -1.990 1.00 0.00 C ATOM 429 CD PRO A 29 8.320 -4.081 -1.409 1.00 0.00 C ATOM 0 HA PRO A 29 5.482 -3.808 -2.991 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.542 -6.376 -3.021 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.314 -5.079 -3.912 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.019 -6.199 -1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.085 -5.753 -2.523 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.693 -4.112 -0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.017 -3.472 -1.984 1.00 0.00 H new