USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 50:sc= 0.576 USER MOD Set 1.2: A 17 CYS SG : rot -31:sc= -4.38 USER MOD Set 1.3: A 21 ASN : amide:sc= -1.09 K(o=-8.9,f=-11!) USER MOD Set 1.4: A 28 CYS SG : rot 142:sc= 1.21 USER MOD Set 1.5: A 31 CYS SG : rot -59:sc= -5.17! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -19:sc= 0.785 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 162:sc= -0.116 (180deg=-0.553) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.409 -13.093 1.586 1.00 0.00 N ATOM 101 CA TYR A 11 -1.769 -12.649 0.245 1.00 0.00 C ATOM 102 C TYR A 11 -2.840 -11.563 0.300 1.00 0.00 C ATOM 103 O TYR A 11 -3.733 -11.600 1.145 1.00 0.00 O ATOM 104 CB TYR A 11 -2.266 -13.829 -0.591 1.00 0.00 C ATOM 105 CG TYR A 11 -3.742 -14.112 -0.422 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.203 -14.894 0.630 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.674 -13.598 -1.314 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.550 -15.156 0.788 1.00 0.00 C ATOM 109 CE2 TYR A 11 -6.023 -13.853 -1.164 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.457 -14.633 -0.111 1.00 0.00 C ATOM 111 OH TYR A 11 -7.800 -14.890 0.042 1.00 0.00 O ATOM 0 HA TYR A 11 -0.877 -12.232 -0.223 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.061 -13.630 -1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.700 -14.720 -0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.496 -15.304 1.336 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.338 -12.988 -2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.891 -15.767 1.611 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.734 -13.444 -1.867 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.301 -14.447 -0.674 1.00 0.00 H new ATOM 121 N TRP A 12 -2.742 -10.599 -0.608 1.00 0.00 N ATOM 122 CA TRP A 12 -3.702 -9.503 -0.665 1.00 0.00 C ATOM 123 C TRP A 12 -4.573 -9.606 -1.913 1.00 0.00 C ATOM 124 O TRP A 12 -4.069 -9.807 -3.018 1.00 0.00 O ATOM 125 CB TRP A 12 -2.974 -8.158 -0.646 1.00 0.00 C ATOM 126 CG TRP A 12 -2.034 -7.976 -1.799 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.746 -8.423 -1.885 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.307 -7.295 -3.028 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.203 -8.061 -3.094 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.141 -7.369 -3.814 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.425 -6.632 -3.543 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.062 -6.804 -5.084 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.345 -6.072 -4.803 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.171 -6.162 -5.563 1.00 0.00 C ATOM 0 H TRP A 12 -2.008 -10.554 -1.315 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.346 -9.572 0.212 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.710 -7.354 -0.656 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.416 -8.068 0.286 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.231 -8.979 -1.116 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.745 -8.273 -3.405 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.335 -6.559 -2.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.157 -6.870 -5.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.202 -5.556 -5.210 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.141 -5.716 -6.546 1.00 0.00 H new ATOM 145 N ASP A 13 -5.881 -9.466 -1.729 1.00 0.00 N ATOM 146 CA ASP A 13 -6.822 -9.543 -2.841 1.00 0.00 C ATOM 147 C ASP A 13 -6.816 -8.247 -3.646 1.00 0.00 C ATOM 148 O ASP A 13 -6.467 -7.185 -3.132 1.00 0.00 O ATOM 149 CB ASP A 13 -8.232 -9.831 -2.324 1.00 0.00 C ATOM 150 CG ASP A 13 -9.048 -10.656 -3.300 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.734 -11.853 -3.473 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.002 -10.106 -3.889 1.00 0.00 O ATOM 0 H ASP A 13 -6.314 -9.299 -0.821 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.510 -10.358 -3.495 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.166 -10.359 -1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.745 -8.889 -2.131 1.00 0.00 H new ATOM 157 N CYS A 14 -7.206 -8.343 -4.913 1.00 0.00 N ATOM 158 CA CYS A 14 -7.245 -7.180 -5.792 1.00 0.00 C ATOM 159 C CYS A 14 -8.642 -6.567 -5.821 1.00 0.00 C ATOM 160 O CYS A 14 -9.617 -7.199 -5.414 1.00 0.00 O ATOM 161 CB CYS A 14 -6.817 -7.570 -7.208 1.00 0.00 C ATOM 162 SG CYS A 14 -6.831 -6.189 -8.396 1.00 0.00 S ATOM 0 H CYS A 14 -7.500 -9.215 -5.354 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.550 -6.437 -5.402 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.813 -7.992 -7.169 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.479 -8.356 -7.573 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.188 -5.177 -7.893 1.00 0.00 H new ATOM 167 N SER A 15 -8.730 -5.332 -6.305 1.00 0.00 N ATOM 168 CA SER A 15 -10.007 -4.632 -6.385 1.00 0.00 C ATOM 169 C SER A 15 -10.452 -4.477 -7.836 1.00 0.00 C ATOM 170 O SER A 15 -11.647 -4.464 -8.133 1.00 0.00 O ATOM 171 CB SER A 15 -9.901 -3.257 -5.722 1.00 0.00 C ATOM 172 OG SER A 15 -9.530 -3.375 -4.360 1.00 0.00 O ATOM 0 H SER A 15 -7.933 -4.796 -6.647 1.00 0.00 H new ATOM 0 HA SER A 15 -10.753 -5.226 -5.856 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.166 -2.650 -6.251 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.857 -2.738 -5.798 1.00 0.00 H new ATOM 0 HG SER A 15 -9.467 -2.483 -3.960 1.00 0.00 H new ATOM 178 N VAL A 16 -9.481 -4.360 -8.737 1.00 0.00 N ATOM 179 CA VAL A 16 -9.771 -4.206 -10.157 1.00 0.00 C ATOM 180 C VAL A 16 -10.208 -5.530 -10.775 1.00 0.00 C ATOM 181 O VAL A 16 -11.338 -5.664 -11.246 1.00 0.00 O ATOM 182 CB VAL A 16 -8.547 -3.673 -10.925 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.843 -3.599 -12.416 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.133 -2.311 -10.388 1.00 0.00 C ATOM 0 H VAL A 16 -8.487 -4.369 -8.508 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.584 -3.484 -10.238 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.718 -4.364 -10.777 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.967 -3.220 -12.943 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.088 -4.594 -12.788 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.686 -2.930 -12.587 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.267 -1.949 -10.942 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.958 -1.608 -10.505 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.878 -2.399 -9.332 1.00 0.00 H new ATOM 194 N CYS A 17 -9.306 -6.505 -10.769 1.00 0.00 N ATOM 195 CA CYS A 17 -9.597 -7.820 -11.329 1.00 0.00 C ATOM 196 C CYS A 17 -9.806 -8.848 -10.221 1.00 0.00 C ATOM 197 O CYS A 17 -10.051 -10.025 -10.489 1.00 0.00 O ATOM 198 CB CYS A 17 -8.460 -8.268 -12.249 1.00 0.00 C ATOM 199 SG CYS A 17 -6.898 -8.624 -11.381 1.00 0.00 S ATOM 0 H CYS A 17 -8.367 -6.410 -10.383 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.517 -7.746 -11.909 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.775 -9.161 -12.790 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.281 -7.491 -12.993 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.797 -7.856 -10.337 1.00 0.00 H new ATOM 204 N THR A 18 -9.707 -8.396 -8.975 1.00 0.00 N ATOM 205 CA THR A 18 -9.884 -9.276 -7.826 1.00 0.00 C ATOM 206 C THR A 18 -9.051 -10.544 -7.972 1.00 0.00 C ATOM 207 O THR A 18 -9.441 -11.612 -7.500 1.00 0.00 O ATOM 208 CB THR A 18 -11.363 -9.665 -7.639 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.726 -10.679 -8.583 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.267 -8.454 -7.814 1.00 0.00 C ATOM 0 H THR A 18 -9.505 -7.425 -8.735 1.00 0.00 H new ATOM 0 HA THR A 18 -9.548 -8.723 -6.949 1.00 0.00 H new ATOM 0 HB THR A 18 -11.490 -10.050 -6.627 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.079 -10.687 -9.319 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.306 -8.753 -7.678 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.007 -7.696 -7.075 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.136 -8.044 -8.815 1.00 0.00 H new ATOM 218 N PHE A 19 -7.902 -10.420 -8.628 1.00 0.00 N ATOM 219 CA PHE A 19 -7.013 -11.557 -8.836 1.00 0.00 C ATOM 220 C PHE A 19 -6.133 -11.791 -7.611 1.00 0.00 C ATOM 221 O PHE A 19 -5.691 -10.843 -6.962 1.00 0.00 O ATOM 222 CB PHE A 19 -6.139 -11.330 -10.071 1.00 0.00 C ATOM 223 CG PHE A 19 -5.205 -12.469 -10.362 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.646 -13.583 -11.058 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.886 -12.426 -9.941 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.789 -14.633 -11.327 1.00 0.00 C ATOM 227 CE2 PHE A 19 -3.024 -13.473 -10.207 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.476 -14.578 -10.902 1.00 0.00 C ATOM 0 H PHE A 19 -7.565 -9.543 -9.025 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.628 -12.443 -8.994 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.782 -11.168 -10.936 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.556 -10.419 -9.931 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.671 -13.631 -11.394 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.527 -11.564 -9.398 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.146 -15.496 -11.869 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.998 -13.427 -9.872 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.804 -15.397 -11.113 1.00 0.00 H new ATOM 238 N ARG A 20 -5.883 -13.059 -7.302 1.00 0.00 N ATOM 239 CA ARG A 20 -5.058 -13.418 -6.156 1.00 0.00 C ATOM 240 C ARG A 20 -3.586 -13.126 -6.433 1.00 0.00 C ATOM 241 O ARG A 20 -3.038 -13.559 -7.446 1.00 0.00 O ATOM 242 CB ARG A 20 -5.240 -14.897 -5.812 1.00 0.00 C ATOM 243 CG ARG A 20 -4.384 -15.361 -4.645 1.00 0.00 C ATOM 244 CD ARG A 20 -4.613 -16.833 -4.337 1.00 0.00 C ATOM 245 NE ARG A 20 -4.106 -17.700 -5.397 1.00 0.00 N ATOM 246 CZ ARG A 20 -4.102 -19.026 -5.323 1.00 0.00 C ATOM 247 NH1 ARG A 20 -4.576 -19.634 -4.244 1.00 0.00 N ATOM 248 NH2 ARG A 20 -3.625 -19.747 -6.329 1.00 0.00 N ATOM 0 H ARG A 20 -6.240 -13.855 -7.830 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.377 -12.813 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.289 -15.080 -5.578 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.000 -15.498 -6.689 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.332 -15.196 -4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.614 -14.763 -3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.124 -17.087 -3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.679 -17.013 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.735 -17.263 -6.241 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.945 -19.083 -3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.572 -20.653 -4.189 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.260 -19.283 -7.161 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.623 -20.765 -6.270 1.00 0.00 H new ATOM 262 N ASN A 21 -2.953 -12.389 -5.526 1.00 0.00 N ATOM 263 CA ASN A 21 -1.545 -12.039 -5.674 1.00 0.00 C ATOM 264 C ASN A 21 -0.765 -12.372 -4.405 1.00 0.00 C ATOM 265 O ASN A 21 -1.330 -12.423 -3.313 1.00 0.00 O ATOM 266 CB ASN A 21 -1.399 -10.551 -5.999 1.00 0.00 C ATOM 267 CG ASN A 21 -2.333 -10.108 -7.109 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.012 -10.230 -8.291 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.496 -9.590 -6.731 1.00 0.00 N ATOM 0 H ASN A 21 -3.392 -12.023 -4.681 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.135 -12.626 -6.496 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.600 -9.965 -5.103 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.369 -10.345 -6.290 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.166 -9.274 -7.433 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.720 -9.508 -5.739 1.00 0.00 H new ATOM 276 N SER A 22 0.536 -12.598 -4.559 1.00 0.00 N ATOM 277 CA SER A 22 1.392 -12.930 -3.426 1.00 0.00 C ATOM 278 C SER A 22 1.758 -11.677 -2.636 1.00 0.00 C ATOM 279 O SER A 22 1.939 -10.601 -3.206 1.00 0.00 O ATOM 280 CB SER A 22 2.664 -13.631 -3.910 1.00 0.00 C ATOM 281 OG SER A 22 2.402 -14.980 -4.256 1.00 0.00 O ATOM 0 H SER A 22 1.020 -12.557 -5.456 1.00 0.00 H new ATOM 0 HA SER A 22 0.841 -13.604 -2.770 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.068 -13.103 -4.773 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.423 -13.593 -3.129 1.00 0.00 H new ATOM 0 HG SER A 22 3.230 -15.405 -4.564 1.00 0.00 H new ATOM 287 N ALA A 23 1.864 -11.825 -1.320 1.00 0.00 N ATOM 288 CA ALA A 23 2.210 -10.707 -0.451 1.00 0.00 C ATOM 289 C ALA A 23 3.430 -9.959 -0.977 1.00 0.00 C ATOM 290 O ALA A 23 3.381 -8.748 -1.193 1.00 0.00 O ATOM 291 CB ALA A 23 2.461 -11.199 0.967 1.00 0.00 C ATOM 0 H ALA A 23 1.715 -12.708 -0.832 1.00 0.00 H new ATOM 0 HA ALA A 23 1.369 -10.014 -0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.718 -10.354 1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.562 -11.682 1.349 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.283 -11.915 0.964 1.00 0.00 H new ATOM 297 N GLU A 24 4.522 -10.688 -1.182 1.00 0.00 N ATOM 298 CA GLU A 24 5.755 -10.091 -1.682 1.00 0.00 C ATOM 299 C GLU A 24 5.461 -9.078 -2.785 1.00 0.00 C ATOM 300 O GLU A 24 5.984 -7.964 -2.775 1.00 0.00 O ATOM 301 CB GLU A 24 6.696 -11.177 -2.209 1.00 0.00 C ATOM 302 CG GLU A 24 6.132 -11.953 -3.387 1.00 0.00 C ATOM 303 CD GLU A 24 6.712 -13.349 -3.497 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.940 -13.468 -3.692 1.00 0.00 O ATOM 305 OE2 GLU A 24 5.938 -14.324 -3.388 1.00 0.00 O ATOM 0 H GLU A 24 4.578 -11.692 -1.010 1.00 0.00 H new ATOM 0 HA GLU A 24 6.238 -9.571 -0.855 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.638 -10.716 -2.506 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.922 -11.873 -1.401 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.049 -12.021 -3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.334 -11.406 -4.308 1.00 0.00 H new ATOM 312 N ALA A 25 4.622 -9.475 -3.736 1.00 0.00 N ATOM 313 CA ALA A 25 4.257 -8.603 -4.845 1.00 0.00 C ATOM 314 C ALA A 25 3.638 -7.303 -4.341 1.00 0.00 C ATOM 315 O ALA A 25 2.675 -7.319 -3.574 1.00 0.00 O ATOM 316 CB ALA A 25 3.296 -9.317 -5.784 1.00 0.00 C ATOM 0 H ALA A 25 4.182 -10.395 -3.760 1.00 0.00 H new ATOM 0 HA ALA A 25 5.166 -8.354 -5.393 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.032 -8.654 -6.608 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.773 -10.214 -6.179 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.394 -9.595 -5.239 1.00 0.00 H new ATOM 322 N PHE A 26 4.198 -6.179 -4.776 1.00 0.00 N ATOM 323 CA PHE A 26 3.703 -4.870 -4.367 1.00 0.00 C ATOM 324 C PHE A 26 2.409 -4.526 -5.099 1.00 0.00 C ATOM 325 O PHE A 26 1.474 -3.982 -4.510 1.00 0.00 O ATOM 326 CB PHE A 26 4.757 -3.795 -4.638 1.00 0.00 C ATOM 327 CG PHE A 26 5.463 -3.965 -5.953 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.574 -4.787 -6.056 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.015 -3.305 -7.086 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.226 -4.944 -7.265 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.663 -3.459 -8.297 1.00 0.00 C ATOM 332 CZ PHE A 26 6.769 -4.281 -8.387 1.00 0.00 C ATOM 0 H PHE A 26 4.995 -6.149 -5.412 1.00 0.00 H new ATOM 0 HA PHE A 26 3.497 -4.905 -3.297 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.279 -2.815 -4.615 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.494 -3.809 -3.835 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.934 -5.310 -5.183 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.149 -2.663 -7.022 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.093 -5.585 -7.332 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.305 -2.937 -9.172 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.275 -4.405 -9.333 1.00 0.00 H new ATOM 342 N LYS A 27 2.362 -4.845 -6.387 1.00 0.00 N ATOM 343 CA LYS A 27 1.184 -4.572 -7.202 1.00 0.00 C ATOM 344 C LYS A 27 0.606 -5.862 -7.774 1.00 0.00 C ATOM 345 O LYS A 27 1.258 -6.907 -7.758 1.00 0.00 O ATOM 346 CB LYS A 27 1.536 -3.610 -8.339 1.00 0.00 C ATOM 347 CG LYS A 27 2.592 -4.150 -9.287 1.00 0.00 C ATOM 348 CD LYS A 27 2.848 -3.194 -10.440 1.00 0.00 C ATOM 349 CE LYS A 27 3.466 -3.910 -11.632 1.00 0.00 C ATOM 350 NZ LYS A 27 3.364 -3.102 -12.878 1.00 0.00 N ATOM 0 H LYS A 27 3.127 -5.294 -6.890 1.00 0.00 H new ATOM 0 HA LYS A 27 0.431 -4.110 -6.563 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.633 -3.384 -8.905 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.888 -2.671 -7.913 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.520 -4.319 -8.741 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.271 -5.116 -9.678 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.911 -2.726 -10.741 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.512 -2.394 -10.111 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.514 -4.125 -11.423 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.967 -4.868 -11.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.796 -3.624 -13.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.363 -2.918 -13.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.862 -2.198 -12.747 1.00 0.00 H new ATOM 364 N CYS A 28 -0.619 -5.783 -8.282 1.00 0.00 N ATOM 365 CA CYS A 28 -1.284 -6.944 -8.861 1.00 0.00 C ATOM 366 C CYS A 28 -0.448 -7.544 -9.987 1.00 0.00 C ATOM 367 O CYS A 28 0.481 -6.912 -10.489 1.00 0.00 O ATOM 368 CB CYS A 28 -2.667 -6.555 -9.388 1.00 0.00 C ATOM 369 SG CYS A 28 -3.831 -7.950 -9.523 1.00 0.00 S ATOM 0 H CYS A 28 -1.172 -4.926 -8.304 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.399 -7.694 -8.079 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.096 -5.800 -8.729 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.554 -6.094 -10.369 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.022 -7.556 -9.180 1.00 0.00 H new ATOM 374 N MET A 29 -0.786 -8.768 -10.379 1.00 0.00 N ATOM 375 CA MET A 29 -0.067 -9.454 -11.447 1.00 0.00 C ATOM 376 C MET A 29 -0.922 -9.543 -12.707 1.00 0.00 C ATOM 377 O MET A 29 -0.409 -9.459 -13.823 1.00 0.00 O ATOM 378 CB MET A 29 0.345 -10.856 -10.995 1.00 0.00 C ATOM 379 CG MET A 29 1.587 -10.873 -10.120 1.00 0.00 C ATOM 380 SD MET A 29 2.476 -12.439 -10.205 1.00 0.00 S ATOM 381 CE MET A 29 2.597 -12.854 -8.467 1.00 0.00 C ATOM 0 H MET A 29 -1.553 -9.305 -9.974 1.00 0.00 H new ATOM 0 HA MET A 29 0.829 -8.877 -11.677 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.481 -11.309 -10.447 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.522 -11.475 -11.875 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.252 -10.065 -10.425 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.301 -10.678 -9.086 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.124 -13.801 -8.355 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.144 -12.070 -7.943 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.597 -12.943 -8.044 1.00 0.00 H new ATOM 391 N MET A 30 -2.227 -9.714 -12.521 1.00 0.00 N ATOM 392 CA MET A 30 -3.152 -9.814 -13.644 1.00 0.00 C ATOM 393 C MET A 30 -3.403 -8.444 -14.265 1.00 0.00 C ATOM 394 O MET A 30 -3.035 -8.194 -15.413 1.00 0.00 O ATOM 395 CB MET A 30 -4.476 -10.431 -13.188 1.00 0.00 C ATOM 396 CG MET A 30 -5.671 -9.979 -14.011 1.00 0.00 C ATOM 397 SD MET A 30 -5.543 -10.458 -15.744 1.00 0.00 S ATOM 398 CE MET A 30 -5.581 -12.244 -15.606 1.00 0.00 C ATOM 0 H MET A 30 -2.667 -9.786 -11.604 1.00 0.00 H new ATOM 0 HA MET A 30 -2.700 -10.458 -14.399 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.399 -11.517 -13.240 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.647 -10.174 -12.143 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.581 -10.404 -13.587 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.764 -8.895 -13.944 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.831 -12.678 -16.574 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.603 -12.605 -15.287 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.332 -12.536 -14.873 1.00 0.00 H new ATOM 408 N CYS A 31 -4.032 -7.559 -13.499 1.00 0.00 N ATOM 409 CA CYS A 31 -4.333 -6.214 -13.974 1.00 0.00 C ATOM 410 C CYS A 31 -3.154 -5.276 -13.735 1.00 0.00 C ATOM 411 O CYS A 31 -3.026 -4.243 -14.393 1.00 0.00 O ATOM 412 CB CYS A 31 -5.580 -5.670 -13.273 1.00 0.00 C ATOM 413 SG CYS A 31 -5.294 -5.132 -11.557 1.00 0.00 S ATOM 0 H CYS A 31 -4.343 -7.749 -12.546 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.521 -6.268 -15.046 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.968 -4.828 -13.846 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.351 -6.440 -13.277 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.851 -6.134 -10.856 1.00 0.00 H new ATOM 418 N ASP A 32 -2.294 -5.643 -12.791 1.00 0.00 N ATOM 419 CA ASP A 32 -1.124 -4.836 -12.466 1.00 0.00 C ATOM 420 C ASP A 32 -1.538 -3.459 -11.956 1.00 0.00 C ATOM 421 O ASP A 32 -1.001 -2.439 -12.387 1.00 0.00 O ATOM 422 CB ASP A 32 -0.222 -4.689 -13.693 1.00 0.00 C ATOM 423 CG ASP A 32 0.667 -5.898 -13.905 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.451 -6.227 -12.990 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.580 -6.517 -14.986 1.00 0.00 O ATOM 0 H ASP A 32 -2.385 -6.495 -12.237 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.571 -5.345 -11.677 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.839 -4.536 -14.578 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.399 -3.800 -13.580 1.00 0.00 H new ATOM 430 N VAL A 33 -2.498 -3.438 -11.037 1.00 0.00 N ATOM 431 CA VAL A 33 -2.984 -2.187 -10.468 1.00 0.00 C ATOM 432 C VAL A 33 -2.351 -1.919 -9.108 1.00 0.00 C ATOM 433 O VAL A 33 -2.111 -2.843 -8.330 1.00 0.00 O ATOM 434 CB VAL A 33 -4.517 -2.198 -10.315 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.935 -3.134 -9.191 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.038 -0.790 -10.070 1.00 0.00 C ATOM 0 H VAL A 33 -2.955 -4.273 -10.671 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.701 -1.394 -11.160 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.955 -2.566 -11.243 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.021 -3.129 -9.098 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.595 -4.145 -9.414 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.489 -2.800 -8.254 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.123 -0.817 -9.964 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.594 -0.391 -9.158 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.771 -0.152 -10.912 1.00 0.00 H new ATOM 446 N ARG A 34 -2.082 -0.648 -8.826 1.00 0.00 N ATOM 447 CA ARG A 34 -1.476 -0.257 -7.559 1.00 0.00 C ATOM 448 C ARG A 34 -2.324 -0.730 -6.382 1.00 0.00 C ATOM 449 O ARG A 34 -3.553 -0.733 -6.450 1.00 0.00 O ATOM 450 CB ARG A 34 -1.302 1.261 -7.499 1.00 0.00 C ATOM 451 CG ARG A 34 -0.619 1.746 -6.230 1.00 0.00 C ATOM 452 CD ARG A 34 -0.261 3.221 -6.320 1.00 0.00 C ATOM 453 NE ARG A 34 -0.099 3.827 -5.001 1.00 0.00 N ATOM 454 CZ ARG A 34 0.239 5.097 -4.811 1.00 0.00 C ATOM 455 NH1 ARG A 34 0.450 5.892 -5.851 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.366 5.575 -3.580 1.00 0.00 N ATOM 0 H ARG A 34 -2.274 0.129 -9.459 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.496 -0.730 -7.492 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.720 1.586 -8.362 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.281 1.734 -7.578 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.276 1.581 -5.376 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.284 1.161 -6.055 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.663 3.336 -6.887 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.040 3.750 -6.869 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.254 3.242 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.353 5.528 -6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.710 6.867 -5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.204 4.967 -2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.626 6.551 -3.436 1.00 0.00 H new