USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 Single : A 1 ALA N :NH3+ -116:sc= 0.072 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.44 X(o=-1.4,f=-1) USER MOD Single : A 8 SER OG : rot 180:sc= -1.58 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -17.2! C(o=-17!,f=-31!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 88:sc= 0.424 USER MOD Single : A 27 GLN : amide:sc= -0.362 K(o=-0.36,f=-3.8!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.096 -0.659 0.924 1.00 0.00 N ATOM 2 CA ALA A 1 15.397 -1.947 0.645 1.00 0.00 C ATOM 3 C ALA A 1 13.895 -1.808 0.910 1.00 0.00 C ATOM 4 O ALA A 1 13.452 -0.880 1.558 1.00 0.00 O ATOM 5 CB ALA A 1 16.020 -2.954 1.613 1.00 0.00 C ATOM 0 H1 ALA A 1 16.509 -0.290 0.044 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.416 0.030 1.303 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.852 -0.818 1.621 1.00 0.00 H new ATOM 0 HA ALA A 1 15.507 -2.257 -0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.557 -3.931 1.470 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.091 -3.028 1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.857 -2.622 2.638 1.00 0.00 H new ATOM 13 N CYS A 2 13.109 -2.724 0.414 1.00 0.00 N ATOM 14 CA CYS A 2 11.636 -2.647 0.637 1.00 0.00 C ATOM 15 C CYS A 2 11.288 -3.121 2.051 1.00 0.00 C ATOM 16 O CYS A 2 12.142 -3.560 2.797 1.00 0.00 O ATOM 17 CB CYS A 2 11.030 -3.584 -0.408 1.00 0.00 C ATOM 18 SG CYS A 2 11.432 -5.298 0.012 1.00 0.00 S ATOM 0 H CYS A 2 13.423 -3.523 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 2 11.256 -1.630 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.949 -3.452 -0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.417 -3.341 -1.398 1.00 0.00 H new ATOM 23 N ASN A 3 10.042 -3.037 2.426 1.00 0.00 N ATOM 24 CA ASN A 3 9.641 -3.482 3.791 1.00 0.00 C ATOM 25 C ASN A 3 8.171 -3.141 4.049 1.00 0.00 C ATOM 26 O ASN A 3 7.704 -2.071 3.710 1.00 0.00 O ATOM 27 CB ASN A 3 10.547 -2.701 4.745 1.00 0.00 C ATOM 28 CG ASN A 3 11.430 -3.676 5.526 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.946 -4.421 6.355 1.00 0.00 O ATOM 30 ND2 ASN A 3 12.713 -3.703 5.295 1.00 0.00 N ATOM 0 H ASN A 3 9.283 -2.679 1.846 1.00 0.00 H new ATOM 0 HA ASN A 3 9.744 -4.559 3.920 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.167 -2.002 4.184 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.944 -2.109 5.433 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.310 -4.350 5.810 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.119 -3.078 4.599 1.00 0.00 H new ATOM 37 N ASP A 4 7.436 -4.039 4.646 1.00 0.00 N ATOM 38 CA ASP A 4 5.998 -3.760 4.922 1.00 0.00 C ATOM 39 C ASP A 4 5.852 -2.438 5.683 1.00 0.00 C ATOM 40 O ASP A 4 4.906 -1.700 5.491 1.00 0.00 O ATOM 41 CB ASP A 4 5.525 -4.929 5.787 1.00 0.00 C ATOM 42 CG ASP A 4 4.996 -6.049 4.887 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.808 -6.743 4.299 1.00 0.00 O ATOM 44 OD2 ASP A 4 3.788 -6.193 4.803 1.00 0.00 O ATOM 0 H ASP A 4 7.768 -4.953 4.954 1.00 0.00 H new ATOM 0 HA ASP A 4 5.413 -3.667 4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.348 -5.298 6.400 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.743 -4.597 6.470 1.00 0.00 H new ATOM 49 N ARG A 5 6.785 -2.134 6.544 1.00 0.00 N ATOM 50 CA ARG A 5 6.701 -0.862 7.318 1.00 0.00 C ATOM 51 C ARG A 5 7.141 0.322 6.450 1.00 0.00 C ATOM 52 O ARG A 5 6.564 1.389 6.503 1.00 0.00 O ATOM 53 CB ARG A 5 7.663 -1.051 8.491 1.00 0.00 C ATOM 54 CG ARG A 5 6.970 -0.647 9.793 1.00 0.00 C ATOM 55 CD ARG A 5 6.220 -1.850 10.369 1.00 0.00 C ATOM 56 NE ARG A 5 5.746 -1.401 11.709 1.00 0.00 N ATOM 57 CZ ARG A 5 5.321 -2.276 12.582 1.00 0.00 C ATOM 58 NH1 ARG A 5 5.309 -3.547 12.287 1.00 0.00 N ATOM 59 NH2 ARG A 5 4.907 -1.876 13.754 1.00 0.00 N ATOM 0 H ARG A 5 7.602 -2.711 6.745 1.00 0.00 H new ATOM 0 HA ARG A 5 5.685 -0.649 7.650 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.985 -2.091 8.546 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.558 -0.447 8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.706 -0.286 10.512 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.276 0.173 9.608 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.385 -2.137 9.730 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.872 -2.720 10.452 1.00 0.00 H new ATOM 0 HE ARG A 5 5.753 -0.409 11.945 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.632 -3.861 11.372 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.977 -4.226 12.971 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.916 -0.883 13.986 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.575 -2.557 14.437 1.00 0.00 H new ATOM 73 N ASP A 6 8.160 0.141 5.655 1.00 0.00 N ATOM 74 CA ASP A 6 8.635 1.259 4.788 1.00 0.00 C ATOM 75 C ASP A 6 7.825 1.305 3.490 1.00 0.00 C ATOM 76 O ASP A 6 7.794 2.304 2.801 1.00 0.00 O ATOM 77 CB ASP A 6 10.100 0.934 4.494 1.00 0.00 C ATOM 78 CG ASP A 6 10.897 2.235 4.372 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.583 3.169 5.092 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.808 2.275 3.561 1.00 0.00 O ATOM 0 H ASP A 6 8.684 -0.730 5.568 1.00 0.00 H new ATOM 0 HA ASP A 6 8.520 2.231 5.267 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.513 0.315 5.291 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.178 0.359 3.571 1.00 0.00 H new ATOM 85 N CYS A 7 7.169 0.228 3.151 1.00 0.00 N ATOM 86 CA CYS A 7 6.362 0.211 1.899 1.00 0.00 C ATOM 87 C CYS A 7 4.948 0.728 2.177 1.00 0.00 C ATOM 88 O CYS A 7 4.294 1.269 1.309 1.00 0.00 O ATOM 89 CB CYS A 7 6.325 -1.257 1.474 1.00 0.00 C ATOM 90 SG CYS A 7 5.792 -1.380 -0.252 1.00 0.00 S ATOM 0 H CYS A 7 7.158 -0.640 3.687 1.00 0.00 H new ATOM 0 HA CYS A 7 6.786 0.849 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.312 -1.705 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.643 -1.814 2.116 1.00 0.00 H new ATOM 95 N SER A 8 4.473 0.566 3.382 1.00 0.00 N ATOM 96 CA SER A 8 3.099 1.047 3.713 1.00 0.00 C ATOM 97 C SER A 8 3.154 2.472 4.271 1.00 0.00 C ATOM 98 O SER A 8 2.257 3.263 4.068 1.00 0.00 O ATOM 99 CB SER A 8 2.586 0.076 4.774 1.00 0.00 C ATOM 100 OG SER A 8 1.491 0.668 5.462 1.00 0.00 O ATOM 0 H SER A 8 4.975 0.122 4.151 1.00 0.00 H new ATOM 0 HA SER A 8 2.450 1.076 2.837 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.275 -0.859 4.308 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.383 -0.168 5.476 1.00 0.00 H new ATOM 0 HG SER A 8 1.158 0.047 6.143 1.00 0.00 H new ATOM 106 N LEU A 9 4.201 2.804 4.977 1.00 0.00 N ATOM 107 CA LEU A 9 4.308 4.176 5.550 1.00 0.00 C ATOM 108 C LEU A 9 4.211 5.224 4.439 1.00 0.00 C ATOM 109 O LEU A 9 3.375 6.105 4.474 1.00 0.00 O ATOM 110 CB LEU A 9 5.685 4.223 6.214 1.00 0.00 C ATOM 111 CG LEU A 9 5.530 4.048 7.725 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.796 3.409 8.298 1.00 0.00 C ATOM 113 CD2 LEU A 9 5.310 5.415 8.377 1.00 0.00 C ATOM 0 H LEU A 9 4.986 2.185 5.181 1.00 0.00 H new ATOM 0 HA LEU A 9 3.507 4.390 6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.322 3.436 5.810 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.173 5.173 5.996 1.00 0.00 H new ATOM 0 HG LEU A 9 4.674 3.405 7.929 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.685 3.284 9.375 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.954 2.435 7.834 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.652 4.051 8.093 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.199 5.291 9.454 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.166 6.058 8.172 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.408 5.871 7.970 1.00 0.00 H new ATOM 125 N ASP A 10 5.059 5.137 3.451 1.00 0.00 N ATOM 126 CA ASP A 10 5.015 6.130 2.339 1.00 0.00 C ATOM 127 C ASP A 10 3.722 5.965 1.534 1.00 0.00 C ATOM 128 O ASP A 10 3.126 6.928 1.096 1.00 0.00 O ATOM 129 CB ASP A 10 6.233 5.811 1.474 1.00 0.00 C ATOM 130 CG ASP A 10 7.051 7.086 1.254 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.543 7.625 2.231 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.171 7.499 0.113 1.00 0.00 O ATOM 0 H ASP A 10 5.781 4.421 3.365 1.00 0.00 H new ATOM 0 HA ASP A 10 5.033 7.158 2.701 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.847 5.051 1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.914 5.401 0.516 1.00 0.00 H new ATOM 137 N CYS A 11 3.288 4.750 1.333 1.00 0.00 N ATOM 138 CA CYS A 11 2.035 4.527 0.556 1.00 0.00 C ATOM 139 C CYS A 11 0.828 5.044 1.341 1.00 0.00 C ATOM 140 O CYS A 11 -0.038 5.706 0.803 1.00 0.00 O ATOM 141 CB CYS A 11 1.947 3.012 0.373 1.00 0.00 C ATOM 142 SG CYS A 11 3.128 2.489 -0.894 1.00 0.00 S ATOM 0 H CYS A 11 3.746 3.904 1.672 1.00 0.00 H new ATOM 0 HA CYS A 11 2.042 5.053 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.161 2.508 1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.936 2.728 0.082 1.00 0.00 H new ATOM 147 N ILE A 12 0.763 4.750 2.611 1.00 0.00 N ATOM 148 CA ILE A 12 -0.388 5.228 3.429 1.00 0.00 C ATOM 149 C ILE A 12 -0.393 6.757 3.482 1.00 0.00 C ATOM 150 O ILE A 12 -1.428 7.389 3.390 1.00 0.00 O ATOM 151 CB ILE A 12 -0.156 4.640 4.820 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.495 3.148 4.803 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.053 5.354 5.833 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.344 2.573 6.212 1.00 0.00 C ATOM 0 H ILE A 12 1.457 4.200 3.117 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.349 4.921 3.015 1.00 0.00 H new ATOM 0 HB ILE A 12 0.888 4.774 5.102 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.514 3.000 4.446 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.164 2.623 4.112 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.887 4.934 6.825 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.814 6.417 5.844 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.098 5.220 5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.586 1.510 6.199 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.683 2.708 6.552 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.022 3.091 6.891 1.00 0.00 H new ATOM 166 N MET A 13 0.756 7.357 3.629 1.00 0.00 N ATOM 167 CA MET A 13 0.817 8.847 3.684 1.00 0.00 C ATOM 168 C MET A 13 0.477 9.436 2.314 1.00 0.00 C ATOM 169 O MET A 13 -0.130 10.483 2.212 1.00 0.00 O ATOM 170 CB MET A 13 2.263 9.169 4.066 1.00 0.00 C ATOM 171 CG MET A 13 2.275 10.228 5.169 1.00 0.00 C ATOM 172 SD MET A 13 3.870 10.192 6.024 1.00 0.00 S ATOM 173 CE MET A 13 3.925 11.943 6.476 1.00 0.00 C ATOM 0 H MET A 13 1.655 6.882 3.713 1.00 0.00 H new ATOM 0 HA MET A 13 0.106 9.267 4.396 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.770 8.267 4.408 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.809 9.530 3.194 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.102 11.216 4.741 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.467 10.041 5.876 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.845 12.149 7.024 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.896 12.553 5.573 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.067 12.184 7.104 1.00 0.00 H new ATOM 183 N LYS A 14 0.863 8.771 1.260 1.00 0.00 N ATOM 184 CA LYS A 14 0.558 9.292 -0.104 1.00 0.00 C ATOM 185 C LYS A 14 -0.955 9.279 -0.342 1.00 0.00 C ATOM 186 O LYS A 14 -1.556 10.294 -0.634 1.00 0.00 O ATOM 187 CB LYS A 14 1.260 8.329 -1.063 1.00 0.00 C ATOM 188 CG LYS A 14 2.727 8.736 -1.213 1.00 0.00 C ATOM 189 CD LYS A 14 3.054 8.934 -2.695 1.00 0.00 C ATOM 190 CE LYS A 14 3.667 10.320 -2.901 1.00 0.00 C ATOM 191 NZ LYS A 14 3.107 10.799 -4.196 1.00 0.00 N ATOM 0 H LYS A 14 1.376 7.890 1.283 1.00 0.00 H new ATOM 0 HA LYS A 14 0.896 10.319 -0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.192 7.309 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.767 8.343 -2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.918 9.657 -0.662 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.373 7.969 -0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.748 8.164 -3.031 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.150 8.832 -3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.405 10.993 -2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.755 10.269 -2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.481 11.746 -4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.378 10.142 -4.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.070 10.844 -4.131 1.00 0.00 H new ATOM 205 N GLY A 15 -1.573 8.137 -0.218 1.00 0.00 N ATOM 206 CA GLY A 15 -3.046 8.058 -0.437 1.00 0.00 C ATOM 207 C GLY A 15 -3.446 6.611 -0.729 1.00 0.00 C ATOM 208 O GLY A 15 -4.323 6.350 -1.528 1.00 0.00 O ATOM 0 H GLY A 15 -1.122 7.255 0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.575 8.421 0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.335 8.700 -1.269 1.00 0.00 H new ATOM 212 N TYR A 16 -2.812 5.665 -0.088 1.00 0.00 N ATOM 213 CA TYR A 16 -3.159 4.238 -0.332 1.00 0.00 C ATOM 214 C TYR A 16 -3.789 3.626 0.921 1.00 0.00 C ATOM 215 O TYR A 16 -4.049 4.308 1.893 1.00 0.00 O ATOM 216 CB TYR A 16 -1.824 3.563 -0.639 1.00 0.00 C ATOM 217 CG TYR A 16 -1.378 3.929 -2.035 1.00 0.00 C ATOM 218 CD1 TYR A 16 -0.890 5.214 -2.299 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.452 2.983 -3.064 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.474 5.553 -3.591 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.036 3.323 -4.357 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.547 4.607 -4.620 1.00 0.00 C ATOM 223 OH TYR A 16 -0.136 4.940 -5.895 1.00 0.00 O ATOM 0 H TYR A 16 -2.069 5.821 0.594 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.879 4.117 -1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.073 3.874 0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.924 2.481 -0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.835 5.944 -1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.830 1.992 -2.861 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.097 6.544 -3.794 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.093 2.594 -5.152 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.252 4.169 -6.488 1.00 0.00 H new ATOM 233 N ASN A 17 -4.028 2.344 0.909 1.00 0.00 N ATOM 234 CA ASN A 17 -4.633 1.686 2.100 1.00 0.00 C ATOM 235 C ASN A 17 -3.710 0.575 2.608 1.00 0.00 C ATOM 236 O ASN A 17 -3.607 0.331 3.793 1.00 0.00 O ATOM 237 CB ASN A 17 -5.961 1.105 1.607 1.00 0.00 C ATOM 238 CG ASN A 17 -5.759 0.427 0.250 1.00 0.00 C ATOM 239 OD1 ASN A 17 -4.677 -0.028 -0.061 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.764 0.342 -0.579 1.00 0.00 N ATOM 0 H ASN A 17 -3.830 1.723 0.124 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.781 2.380 2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.344 0.385 2.330 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.705 1.897 1.521 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.640 -0.106 -1.487 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.673 0.724 -0.319 1.00 0.00 H new ATOM 247 N PHE A 18 -3.037 -0.098 1.716 1.00 0.00 N ATOM 248 CA PHE A 18 -2.115 -1.192 2.140 1.00 0.00 C ATOM 249 C PHE A 18 -1.177 -1.565 0.987 1.00 0.00 C ATOM 250 O PHE A 18 -1.495 -1.380 -0.170 1.00 0.00 O ATOM 251 CB PHE A 18 -3.017 -2.376 2.504 1.00 0.00 C ATOM 252 CG PHE A 18 -4.182 -2.461 1.545 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.985 -2.939 0.243 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.459 -2.065 1.958 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.066 -3.022 -0.643 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.539 -2.147 1.072 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.343 -2.625 -0.228 1.00 0.00 C ATOM 0 H PHE A 18 -3.085 0.062 0.710 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.489 -0.894 2.981 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.443 -3.302 2.473 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.384 -2.262 3.524 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.000 -3.243 -0.077 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.611 -1.696 2.961 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.915 -3.392 -1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.524 -1.841 1.392 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.177 -2.688 -0.912 1.00 0.00 H new ATOM 267 N GLY A 19 -0.023 -2.091 1.299 1.00 0.00 N ATOM 268 CA GLY A 19 0.935 -2.476 0.224 1.00 0.00 C ATOM 269 C GLY A 19 1.863 -3.576 0.741 1.00 0.00 C ATOM 270 O GLY A 19 1.584 -4.222 1.731 1.00 0.00 O ATOM 0 H GLY A 19 0.297 -2.270 2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.392 -2.826 -0.654 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.518 -1.609 -0.086 1.00 0.00 H new ATOM 274 N LYS A 20 2.967 -3.795 0.079 1.00 0.00 N ATOM 275 CA LYS A 20 3.911 -4.856 0.538 1.00 0.00 C ATOM 276 C LYS A 20 5.105 -4.949 -0.415 1.00 0.00 C ATOM 277 O LYS A 20 5.082 -4.424 -1.511 1.00 0.00 O ATOM 278 CB LYS A 20 3.099 -6.150 0.503 1.00 0.00 C ATOM 279 CG LYS A 20 2.415 -6.290 -0.859 1.00 0.00 C ATOM 280 CD LYS A 20 0.903 -6.395 -0.660 1.00 0.00 C ATOM 281 CE LYS A 20 0.185 -5.603 -1.754 1.00 0.00 C ATOM 282 NZ LYS A 20 -0.990 -6.439 -2.128 1.00 0.00 N ATOM 0 H LYS A 20 3.256 -3.287 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 20 4.311 -4.651 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.750 -7.005 0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.353 -6.144 1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.651 -5.431 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.787 -7.175 -1.376 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.594 -7.440 -0.691 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.628 -6.010 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.127 -4.623 -1.392 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.837 -5.433 -2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.533 -5.961 -2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.662 -7.363 -2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.596 -6.578 -1.295 1.00 0.00 H new ATOM 296 N CYS A 21 6.150 -5.618 -0.007 1.00 0.00 N ATOM 297 CA CYS A 21 7.343 -5.748 -0.890 1.00 0.00 C ATOM 298 C CYS A 21 7.135 -6.894 -1.885 1.00 0.00 C ATOM 299 O CYS A 21 6.517 -7.893 -1.574 1.00 0.00 O ATOM 300 CB CYS A 21 8.505 -6.058 0.054 1.00 0.00 C ATOM 301 SG CYS A 21 10.000 -6.380 -0.913 1.00 0.00 S ATOM 0 H CYS A 21 6.228 -6.080 0.899 1.00 0.00 H new ATOM 0 HA CYS A 21 7.527 -4.847 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.671 -5.220 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.265 -6.924 0.671 1.00 0.00 H new ATOM 306 N VAL A 22 7.645 -6.759 -3.078 1.00 0.00 N ATOM 307 CA VAL A 22 7.472 -7.842 -4.088 1.00 0.00 C ATOM 308 C VAL A 22 8.772 -8.059 -4.865 1.00 0.00 C ATOM 309 O VAL A 22 9.335 -7.135 -5.420 1.00 0.00 O ATOM 310 CB VAL A 22 6.366 -7.345 -5.017 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.137 -8.367 -6.132 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.071 -7.164 -4.220 1.00 0.00 C ATOM 0 H VAL A 22 8.173 -5.947 -3.397 1.00 0.00 H new ATOM 0 HA VAL A 22 7.218 -8.797 -3.628 1.00 0.00 H new ATOM 0 HB VAL A 22 6.662 -6.391 -5.453 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.348 -8.012 -6.795 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.057 -8.497 -6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.842 -9.321 -5.696 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.282 -6.809 -4.883 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.776 -8.118 -3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.232 -6.435 -3.425 1.00 0.00 H new ATOM 322 N ARG A 23 9.254 -9.271 -4.910 1.00 0.00 N ATOM 323 CA ARG A 23 10.518 -9.548 -5.651 1.00 0.00 C ATOM 324 C ARG A 23 11.542 -8.445 -5.377 1.00 0.00 C ATOM 325 O ARG A 23 12.259 -8.017 -6.259 1.00 0.00 O ATOM 326 CB ARG A 23 10.118 -9.556 -7.127 1.00 0.00 C ATOM 327 CG ARG A 23 10.479 -10.907 -7.746 1.00 0.00 C ATOM 328 CD ARG A 23 9.697 -11.098 -9.048 1.00 0.00 C ATOM 329 NE ARG A 23 10.575 -10.530 -10.108 1.00 0.00 N ATOM 330 CZ ARG A 23 10.358 -10.818 -11.364 1.00 0.00 C ATOM 331 NH1 ARG A 23 9.372 -11.609 -11.695 1.00 0.00 N ATOM 332 NH2 ARG A 23 11.129 -10.316 -12.288 1.00 0.00 N ATOM 0 H ARG A 23 8.826 -10.083 -4.465 1.00 0.00 H new ATOM 0 HA ARG A 23 10.977 -10.489 -5.349 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.048 -9.373 -7.226 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.629 -8.753 -7.658 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.550 -10.954 -7.943 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.247 -11.712 -7.049 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.487 -12.152 -9.232 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.737 -10.583 -9.012 1.00 0.00 H new ATOM 0 HE ARG A 23 11.348 -9.915 -9.853 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.770 -12.003 -10.972 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.205 -11.832 -12.676 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.900 -9.700 -12.030 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.961 -10.540 -13.269 1.00 0.00 H new ATOM 346 N GLY A 24 11.616 -7.981 -4.159 1.00 0.00 N ATOM 347 CA GLY A 24 12.592 -6.904 -3.830 1.00 0.00 C ATOM 348 C GLY A 24 12.025 -5.555 -4.273 1.00 0.00 C ATOM 349 O GLY A 24 12.752 -4.657 -4.645 1.00 0.00 O ATOM 0 H GLY A 24 11.043 -8.301 -3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.792 -6.893 -2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.542 -7.094 -4.329 1.00 0.00 H new ATOM 353 N SER A 25 10.729 -5.406 -4.235 1.00 0.00 N ATOM 354 CA SER A 25 10.113 -4.115 -4.653 1.00 0.00 C ATOM 355 C SER A 25 9.156 -3.616 -3.569 1.00 0.00 C ATOM 356 O SER A 25 9.187 -4.071 -2.444 1.00 0.00 O ATOM 357 CB SER A 25 9.347 -4.438 -5.935 1.00 0.00 C ATOM 358 OG SER A 25 10.244 -4.985 -6.894 1.00 0.00 O ATOM 0 H SER A 25 10.070 -6.123 -3.932 1.00 0.00 H new ATOM 0 HA SER A 25 10.856 -3.333 -4.809 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.545 -5.146 -5.725 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.880 -3.536 -6.330 1.00 0.00 H new ATOM 0 HG SER A 25 10.298 -5.956 -6.775 1.00 0.00 H new ATOM 364 N CYS A 26 8.306 -2.682 -3.899 1.00 0.00 N ATOM 365 CA CYS A 26 7.346 -2.154 -2.888 1.00 0.00 C ATOM 366 C CYS A 26 6.089 -1.625 -3.586 1.00 0.00 C ATOM 367 O CYS A 26 6.058 -0.512 -4.072 1.00 0.00 O ATOM 368 CB CYS A 26 8.094 -1.017 -2.189 1.00 0.00 C ATOM 369 SG CYS A 26 6.929 -0.021 -1.224 1.00 0.00 S ATOM 0 H CYS A 26 8.235 -2.262 -4.826 1.00 0.00 H new ATOM 0 HA CYS A 26 7.021 -2.919 -2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.866 -1.424 -1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.597 -0.392 -2.927 1.00 0.00 H new ATOM 374 N GLN A 27 5.056 -2.419 -3.645 1.00 0.00 N ATOM 375 CA GLN A 27 3.806 -1.961 -4.316 1.00 0.00 C ATOM 376 C GLN A 27 2.723 -1.653 -3.280 1.00 0.00 C ATOM 377 O GLN A 27 2.813 -2.046 -2.134 1.00 0.00 O ATOM 378 CB GLN A 27 3.381 -3.135 -5.199 1.00 0.00 C ATOM 379 CG GLN A 27 4.288 -3.204 -6.428 1.00 0.00 C ATOM 380 CD GLN A 27 3.769 -2.242 -7.497 1.00 0.00 C ATOM 381 OE1 GLN A 27 3.403 -1.123 -7.199 1.00 0.00 O ATOM 382 NE2 GLN A 27 3.723 -2.632 -8.742 1.00 0.00 N ATOM 0 H GLN A 27 5.023 -3.363 -3.259 1.00 0.00 H new ATOM 0 HA GLN A 27 3.960 -1.048 -4.891 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.441 -4.067 -4.637 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.342 -3.015 -5.507 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.310 -2.943 -6.154 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.312 -4.221 -6.819 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.030 -3.572 -8.994 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.380 -1.997 -9.463 1.00 0.00 H new ATOM 391 N CYS A 28 1.697 -0.953 -3.679 1.00 0.00 N ATOM 392 CA CYS A 28 0.601 -0.616 -2.726 1.00 0.00 C ATOM 393 C CYS A 28 -0.727 -0.507 -3.479 1.00 0.00 C ATOM 394 O CYS A 28 -0.755 -0.356 -4.684 1.00 0.00 O ATOM 395 CB CYS A 28 0.996 0.735 -2.128 1.00 0.00 C ATOM 396 SG CYS A 28 2.600 0.584 -1.306 1.00 0.00 S ATOM 0 H CYS A 28 1.570 -0.599 -4.627 1.00 0.00 H new ATOM 0 HA CYS A 28 0.470 -1.375 -1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.047 1.491 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.240 1.065 -1.416 1.00 0.00 H new ATOM 401 N ARG A 29 -1.827 -0.584 -2.783 1.00 0.00 N ATOM 402 CA ARG A 29 -3.147 -0.486 -3.470 1.00 0.00 C ATOM 403 C ARG A 29 -3.973 0.656 -2.874 1.00 0.00 C ATOM 404 O ARG A 29 -3.682 1.154 -1.806 1.00 0.00 O ATOM 405 CB ARG A 29 -3.825 -1.832 -3.217 1.00 0.00 C ATOM 406 CG ARG A 29 -3.353 -2.849 -4.259 1.00 0.00 C ATOM 407 CD ARG A 29 -4.008 -2.544 -5.607 1.00 0.00 C ATOM 408 NE ARG A 29 -5.465 -2.757 -5.386 1.00 0.00 N ATOM 409 CZ ARG A 29 -6.306 -2.621 -6.374 1.00 0.00 C ATOM 410 NH1 ARG A 29 -5.875 -2.299 -7.565 1.00 0.00 N ATOM 411 NH2 ARG A 29 -7.583 -2.806 -6.174 1.00 0.00 N ATOM 0 H ARG A 29 -1.870 -0.710 -1.772 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.044 -0.276 -4.535 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.588 -2.187 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.908 -1.720 -3.268 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.268 -2.811 -4.354 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.610 -3.859 -3.939 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.802 -1.521 -5.923 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.627 -3.202 -6.388 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.807 -3.010 -4.459 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.878 -2.153 -7.724 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.535 -2.194 -8.335 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.923 -3.057 -5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.241 -2.700 -6.946 1.00 0.00 H new ATOM 425 N ARG A 30 -5.005 1.073 -3.557 1.00 0.00 N ATOM 426 CA ARG A 30 -5.852 2.181 -3.028 1.00 0.00 C ATOM 427 C ARG A 30 -7.288 1.692 -2.822 1.00 0.00 C ATOM 428 O ARG A 30 -7.702 0.698 -3.386 1.00 0.00 O ATOM 429 CB ARG A 30 -5.802 3.266 -4.104 1.00 0.00 C ATOM 430 CG ARG A 30 -4.344 3.626 -4.402 1.00 0.00 C ATOM 431 CD ARG A 30 -4.286 4.982 -5.111 1.00 0.00 C ATOM 432 NE ARG A 30 -4.647 5.979 -4.066 1.00 0.00 N ATOM 433 CZ ARG A 30 -5.036 7.178 -4.409 1.00 0.00 C ATOM 434 NH1 ARG A 30 -5.108 7.508 -5.672 1.00 0.00 N ATOM 435 NH2 ARG A 30 -5.354 8.047 -3.490 1.00 0.00 N ATOM 0 H ARG A 30 -5.298 0.695 -4.458 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.500 2.549 -2.064 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.293 2.915 -5.012 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.344 4.150 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.771 3.664 -3.475 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.889 2.857 -5.027 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.292 5.175 -5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.982 5.019 -5.949 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.590 5.725 -3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.860 6.829 -6.392 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.412 8.445 -5.938 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.299 7.790 -2.504 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.658 8.983 -3.757 1.00 0.00 H new ATOM 449 N THR A 31 -8.051 2.380 -2.020 1.00 0.00 N ATOM 450 CA THR A 31 -9.458 1.950 -1.780 1.00 0.00 C ATOM 451 C THR A 31 -10.338 2.329 -2.974 1.00 0.00 C ATOM 452 O THR A 31 -9.858 2.792 -3.989 1.00 0.00 O ATOM 453 CB THR A 31 -9.897 2.708 -0.526 1.00 0.00 C ATOM 454 OG1 THR A 31 -9.942 4.100 -0.808 1.00 0.00 O ATOM 455 CG2 THR A 31 -8.904 2.446 0.607 1.00 0.00 C ATOM 0 H THR A 31 -7.762 3.221 -1.520 1.00 0.00 H new ATOM 0 HA THR A 31 -9.544 0.871 -1.653 1.00 0.00 H new ATOM 0 HB THR A 31 -10.886 2.366 -0.223 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.225 4.587 -0.006 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.219 2.987 1.499 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.872 1.378 0.823 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.913 2.786 0.308 1.00 0.00 H new ATOM 463 N SER A 32 -11.624 2.136 -2.859 1.00 0.00 N ATOM 464 CA SER A 32 -12.533 2.485 -3.988 1.00 0.00 C ATOM 465 C SER A 32 -13.079 3.904 -3.807 1.00 0.00 C ATOM 466 O SER A 32 -14.149 4.104 -3.267 1.00 0.00 O ATOM 467 CB SER A 32 -13.666 1.462 -3.915 1.00 0.00 C ATOM 468 OG SER A 32 -13.208 0.220 -4.434 1.00 0.00 O ATOM 0 H SER A 32 -12.084 1.752 -2.033 1.00 0.00 H new ATOM 0 HA SER A 32 -12.024 2.461 -4.951 1.00 0.00 H new ATOM 0 HB2 SER A 32 -13.996 1.339 -2.883 1.00 0.00 H new ATOM 0 HB3 SER A 32 -14.526 1.813 -4.485 1.00 0.00 H new ATOM 0 HG SER A 32 -13.931 -0.440 -4.388 1.00 0.00 H new ATOM 474 N GLY A 33 -12.353 4.891 -4.256 1.00 0.00 N ATOM 475 CA GLY A 33 -12.831 6.295 -4.111 1.00 0.00 C ATOM 476 C GLY A 33 -13.213 6.557 -2.654 1.00 0.00 C ATOM 477 O GLY A 33 -14.248 7.166 -2.434 1.00 0.00 O ATOM 478 OXT GLY A 33 -12.466 6.146 -1.782 1.00 0.00 O ATOM 0 H GLY A 33 -11.449 4.786 -4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.052 6.990 -4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -13.690 6.467 -4.760 1.00 0.00 H new TER 482 GLY A 33