USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 248 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 6 HIS : no HD1:sc= -9.99! C(o=-10!,f=-17!) USER MOD Single : A 7 ASN : amide:sc= -1.81! C(o=-1.8!,f=-2.4!) USER MOD Single : A 11 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.53) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= -2.3! (180deg=-2.46!) USER MOD Single : A 28 SER OG : rot -52:sc= -1.22! USER MOD Single : A 32 SER OG : rot 156:sc= -2.41! USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 5.901 -7.438 6.769 1.00 0.00 N ATOM 17 CA CYS A 3 5.511 -6.283 5.922 1.00 0.00 C ATOM 18 C CYS A 3 4.299 -5.566 6.506 1.00 0.00 C ATOM 19 O CYS A 3 3.952 -5.703 7.663 1.00 0.00 O ATOM 20 CB CYS A 3 5.148 -6.766 4.512 1.00 0.00 C ATOM 21 SG CYS A 3 3.387 -7.183 4.416 1.00 0.00 S ATOM 0 HA CYS A 3 6.358 -5.597 5.884 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.384 -5.990 3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.749 -7.638 4.254 1.00 0.00 H new ATOM 26 N LEU A 4 3.656 -4.811 5.666 1.00 0.00 N ATOM 27 CA LEU A 4 2.457 -4.057 6.046 1.00 0.00 C ATOM 28 C LEU A 4 1.251 -5.010 5.959 1.00 0.00 C ATOM 29 O LEU A 4 0.945 -5.535 4.905 1.00 0.00 O ATOM 30 CB LEU A 4 2.269 -2.942 4.997 1.00 0.00 C ATOM 31 CG LEU A 4 2.503 -1.501 5.544 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.314 -0.589 5.214 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.724 -1.477 7.057 1.00 0.00 C ATOM 0 H LEU A 4 3.933 -4.688 4.692 1.00 0.00 H new ATOM 0 HA LEU A 4 2.545 -3.643 7.050 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.955 -3.119 4.168 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.258 -3.005 4.594 1.00 0.00 H new ATOM 0 HG LEU A 4 3.406 -1.137 5.054 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.502 0.410 5.606 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.185 -0.536 4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.409 -0.993 5.668 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.882 -0.450 7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.848 -1.888 7.559 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.600 -2.076 7.306 1.00 0.00 H new ATOM 45 N PRO A 5 0.574 -5.234 7.051 1.00 0.00 N ATOM 46 CA PRO A 5 -0.611 -6.137 7.079 1.00 0.00 C ATOM 47 C PRO A 5 -1.663 -5.750 6.039 1.00 0.00 C ATOM 48 O PRO A 5 -1.869 -4.594 5.736 1.00 0.00 O ATOM 49 CB PRO A 5 -1.180 -5.950 8.489 1.00 0.00 C ATOM 50 CG PRO A 5 -0.035 -5.470 9.315 1.00 0.00 C ATOM 51 CD PRO A 5 0.869 -4.674 8.378 1.00 0.00 C ATOM 0 HA PRO A 5 -0.334 -7.165 6.847 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.996 -5.228 8.491 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.581 -6.886 8.879 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.385 -4.848 10.139 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.504 -6.308 9.756 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.650 -3.607 8.420 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.921 -4.794 8.639 1.00 0.00 H new ATOM 59 N HIS A 6 -2.325 -6.718 5.487 1.00 0.00 N ATOM 60 CA HIS A 6 -3.365 -6.432 4.466 1.00 0.00 C ATOM 61 C HIS A 6 -4.349 -5.385 5.017 1.00 0.00 C ATOM 62 O HIS A 6 -4.569 -5.299 6.208 1.00 0.00 O ATOM 63 CB HIS A 6 -4.089 -7.740 4.147 1.00 0.00 C ATOM 64 CG HIS A 6 -5.300 -7.482 3.300 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.309 -6.621 3.697 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.707 -8.013 2.101 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.272 -6.666 2.759 1.00 0.00 C ATOM 68 NE2 HIS A 6 -6.953 -7.501 1.770 1.00 0.00 N ATOM 0 H HIS A 6 -2.191 -7.706 5.700 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.916 -6.032 3.557 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.413 -8.418 3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.385 -8.233 5.073 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.145 -8.719 1.508 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.189 -6.097 2.802 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -7.509 -7.718 0.943 1.00 0.00 H new ATOM 76 N ASN A 7 -4.928 -4.589 4.152 1.00 0.00 N ATOM 77 CA ASN A 7 -5.898 -3.536 4.595 1.00 0.00 C ATOM 78 C ASN A 7 -5.174 -2.434 5.381 1.00 0.00 C ATOM 79 O ASN A 7 -5.768 -1.445 5.758 1.00 0.00 O ATOM 80 CB ASN A 7 -6.983 -4.150 5.490 1.00 0.00 C ATOM 81 CG ASN A 7 -8.131 -3.152 5.666 1.00 0.00 C ATOM 82 OD1 ASN A 7 -9.236 -3.396 5.223 1.00 0.00 O ATOM 83 ND2 ASN A 7 -7.914 -2.037 6.304 1.00 0.00 N ATOM 0 H ASN A 7 -4.769 -4.624 3.145 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.357 -3.107 3.704 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.355 -5.073 5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.563 -4.411 6.461 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.672 -1.367 6.432 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.986 -1.834 6.675 1.00 0.00 H new ATOM 90 N ARG A 8 -3.904 -2.580 5.634 1.00 0.00 N ATOM 91 CA ARG A 8 -3.188 -1.516 6.399 1.00 0.00 C ATOM 92 C ARG A 8 -2.836 -0.359 5.461 1.00 0.00 C ATOM 93 O ARG A 8 -2.590 -0.542 4.280 1.00 0.00 O ATOM 94 CB ARG A 8 -1.915 -2.089 7.029 1.00 0.00 C ATOM 95 CG ARG A 8 -1.769 -1.609 8.478 1.00 0.00 C ATOM 96 CD ARG A 8 -1.405 -0.120 8.514 1.00 0.00 C ATOM 97 NE ARG A 8 -0.635 0.159 9.758 1.00 0.00 N ATOM 98 CZ ARG A 8 -1.165 0.834 10.745 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.385 1.297 10.665 1.00 0.00 N ATOM 100 NH2 ARG A 8 -0.462 1.043 11.820 1.00 0.00 N ATOM 0 H ARG A 8 -3.335 -3.377 5.350 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.836 -1.148 7.194 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.948 -3.178 7.002 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.045 -1.782 6.449 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.701 -1.775 9.018 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.999 -2.191 8.985 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.814 0.145 7.637 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.308 0.490 8.485 1.00 0.00 H new ATOM 0 HE ARG A 8 0.323 -0.182 9.842 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.938 1.134 9.824 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.784 1.822 11.444 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.490 0.682 11.885 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.863 1.568 12.597 1.00 0.00 H new ATOM 114 N PHE A 9 -2.835 0.832 5.988 1.00 0.00 N ATOM 115 CA PHE A 9 -2.528 2.040 5.172 1.00 0.00 C ATOM 116 C PHE A 9 -1.051 2.059 4.759 1.00 0.00 C ATOM 117 O PHE A 9 -0.164 1.791 5.543 1.00 0.00 O ATOM 118 CB PHE A 9 -2.868 3.294 5.991 1.00 0.00 C ATOM 119 CG PHE A 9 -3.958 4.068 5.287 1.00 0.00 C ATOM 120 CD1 PHE A 9 -3.734 4.555 4.000 1.00 0.00 C ATOM 121 CD2 PHE A 9 -5.187 4.295 5.921 1.00 0.00 C ATOM 122 CE1 PHE A 9 -4.734 5.266 3.339 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.192 5.011 5.257 1.00 0.00 C ATOM 124 CZ PHE A 9 -5.964 5.497 3.966 1.00 0.00 C ATOM 0 H PHE A 9 -3.038 1.024 6.969 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.128 2.020 4.262 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.195 3.012 6.992 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.981 3.917 6.109 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.785 4.381 3.515 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.359 3.919 6.919 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.560 5.640 2.341 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.141 5.187 5.742 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.737 6.050 3.453 1.00 0.00 H new ATOM 134 N CYS A 10 -0.799 2.384 3.518 1.00 0.00 N ATOM 135 CA CYS A 10 0.599 2.446 3.000 1.00 0.00 C ATOM 136 C CYS A 10 0.664 3.483 1.876 1.00 0.00 C ATOM 137 O CYS A 10 -0.347 3.966 1.404 1.00 0.00 O ATOM 138 CB CYS A 10 1.000 1.070 2.427 1.00 0.00 C ATOM 139 SG CYS A 10 1.143 1.169 0.617 1.00 0.00 S ATOM 0 H CYS A 10 -1.516 2.613 2.830 1.00 0.00 H new ATOM 0 HA CYS A 10 1.276 2.719 3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.948 0.750 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.256 0.322 2.701 1.00 0.00 H new ATOM 144 N ASN A 11 1.845 3.792 1.418 1.00 0.00 N ATOM 145 CA ASN A 11 1.993 4.754 0.290 1.00 0.00 C ATOM 146 C ASN A 11 2.560 3.973 -0.896 1.00 0.00 C ATOM 147 O ASN A 11 3.543 3.269 -0.769 1.00 0.00 O ATOM 148 CB ASN A 11 2.959 5.875 0.681 1.00 0.00 C ATOM 149 CG ASN A 11 2.401 6.641 1.882 1.00 0.00 C ATOM 150 OD1 ASN A 11 1.222 6.922 1.944 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.208 6.990 2.846 1.00 0.00 N ATOM 0 H ASN A 11 2.721 3.416 1.780 1.00 0.00 H new ATOM 0 HA ASN A 11 1.033 5.205 0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.936 5.458 0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.104 6.553 -0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.848 7.500 3.653 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.199 6.753 2.793 1.00 0.00 H new ATOM 158 N ALA A 12 1.948 4.068 -2.041 1.00 0.00 N ATOM 159 CA ALA A 12 2.454 3.303 -3.215 1.00 0.00 C ATOM 160 C ALA A 12 3.946 3.572 -3.397 1.00 0.00 C ATOM 161 O ALA A 12 4.665 2.769 -3.958 1.00 0.00 O ATOM 162 CB ALA A 12 1.710 3.742 -4.479 1.00 0.00 C ATOM 0 H ALA A 12 1.122 4.640 -2.216 1.00 0.00 H new ATOM 0 HA ALA A 12 2.289 2.239 -3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.084 3.180 -5.335 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.643 3.552 -4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.873 4.807 -4.646 1.00 0.00 H new ATOM 168 N LEU A 13 4.407 4.708 -2.953 1.00 0.00 N ATOM 169 CA LEU A 13 5.846 5.053 -3.125 1.00 0.00 C ATOM 170 C LEU A 13 6.585 5.014 -1.782 1.00 0.00 C ATOM 171 O LEU A 13 7.626 4.400 -1.653 1.00 0.00 O ATOM 172 CB LEU A 13 5.914 6.470 -3.722 1.00 0.00 C ATOM 173 CG LEU A 13 7.365 6.924 -3.998 1.00 0.00 C ATOM 174 CD1 LEU A 13 7.984 7.583 -2.751 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.226 5.733 -4.436 1.00 0.00 C ATOM 0 H LEU A 13 3.847 5.415 -2.477 1.00 0.00 H new ATOM 0 HA LEU A 13 6.326 4.329 -3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.345 6.498 -4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.440 7.173 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 13 7.337 7.659 -4.802 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.005 7.893 -2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.393 8.454 -2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.992 6.868 -1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.245 6.071 -4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.235 4.981 -3.647 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.812 5.300 -5.346 1.00 0.00 H new ATOM 187 N SER A 14 6.074 5.689 -0.790 1.00 0.00 N ATOM 188 CA SER A 14 6.770 5.721 0.534 1.00 0.00 C ATOM 189 C SER A 14 6.163 4.716 1.509 1.00 0.00 C ATOM 190 O SER A 14 5.491 3.775 1.134 1.00 0.00 O ATOM 191 CB SER A 14 6.656 7.126 1.132 1.00 0.00 C ATOM 192 OG SER A 14 6.467 8.069 0.087 1.00 0.00 O ATOM 0 H SER A 14 5.205 6.221 -0.836 1.00 0.00 H new ATOM 0 HA SER A 14 7.815 5.456 0.373 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.821 7.169 1.831 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.557 7.367 1.696 1.00 0.00 H new ATOM 0 HG SER A 14 6.392 8.969 0.468 1.00 0.00 H new ATOM 198 N GLY A 15 6.412 4.931 2.770 1.00 0.00 N ATOM 199 CA GLY A 15 5.878 4.034 3.823 1.00 0.00 C ATOM 200 C GLY A 15 6.433 2.626 3.632 1.00 0.00 C ATOM 201 O GLY A 15 7.046 2.319 2.629 1.00 0.00 O ATOM 0 H GLY A 15 6.975 5.707 3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.151 4.412 4.808 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.789 4.015 3.779 1.00 0.00 H new ATOM 205 N PRO A 16 6.206 1.775 4.592 1.00 0.00 N ATOM 206 CA PRO A 16 6.673 0.364 4.546 1.00 0.00 C ATOM 207 C PRO A 16 6.106 -0.371 3.332 1.00 0.00 C ATOM 208 O PRO A 16 5.215 0.108 2.662 1.00 0.00 O ATOM 209 CB PRO A 16 6.167 -0.267 5.849 1.00 0.00 C ATOM 210 CG PRO A 16 5.754 0.866 6.729 1.00 0.00 C ATOM 211 CD PRO A 16 5.474 2.071 5.828 1.00 0.00 C ATOM 0 HA PRO A 16 7.757 0.304 4.454 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.328 -0.936 5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.948 -0.862 6.322 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.866 0.602 7.303 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.540 1.099 7.448 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.407 2.188 5.640 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.821 2.998 6.284 1.00 0.00 H new ATOM 219 N ARG A 17 6.637 -1.514 3.039 1.00 0.00 N ATOM 220 CA ARG A 17 6.175 -2.285 1.865 1.00 0.00 C ATOM 221 C ARG A 17 5.411 -3.522 2.320 1.00 0.00 C ATOM 222 O ARG A 17 5.771 -4.151 3.291 1.00 0.00 O ATOM 223 CB ARG A 17 7.389 -2.733 1.058 1.00 0.00 C ATOM 224 CG ARG A 17 8.443 -3.274 2.022 1.00 0.00 C ATOM 225 CD ARG A 17 9.618 -3.845 1.233 1.00 0.00 C ATOM 226 NE ARG A 17 10.719 -4.179 2.175 1.00 0.00 N ATOM 227 CZ ARG A 17 11.926 -4.355 1.721 1.00 0.00 C ATOM 228 NH1 ARG A 17 12.162 -4.262 0.441 1.00 0.00 N ATOM 229 NH2 ARG A 17 12.899 -4.613 2.547 1.00 0.00 N ATOM 0 H ARG A 17 7.386 -1.955 3.573 1.00 0.00 H new ATOM 0 HA ARG A 17 5.522 -1.657 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.103 -3.502 0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.793 -1.897 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.788 -2.478 2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.008 -4.047 2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.307 -4.736 0.687 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.962 -3.122 0.494 1.00 0.00 H new ATOM 0 HE ARG A 17 10.529 -4.270 3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.400 -4.051 -0.204 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.108 -4.400 0.085 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.715 -4.677 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.846 -4.751 2.193 1.00 0.00 H new ATOM 243 N CYS A 18 4.369 -3.881 1.621 1.00 0.00 N ATOM 244 CA CYS A 18 3.600 -5.078 2.000 1.00 0.00 C ATOM 245 C CYS A 18 4.390 -6.322 1.617 1.00 0.00 C ATOM 246 O CYS A 18 5.384 -6.259 0.921 1.00 0.00 O ATOM 247 CB CYS A 18 2.269 -5.081 1.258 1.00 0.00 C ATOM 248 SG CYS A 18 1.716 -3.401 0.849 1.00 0.00 S ATOM 0 H CYS A 18 4.023 -3.386 0.799 1.00 0.00 H new ATOM 0 HA CYS A 18 3.419 -5.072 3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.366 -5.664 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.513 -5.573 1.871 1.00 0.00 H new ATOM 253 N CYS A 19 3.960 -7.451 2.092 1.00 0.00 N ATOM 254 CA CYS A 19 4.685 -8.707 1.788 1.00 0.00 C ATOM 255 C CYS A 19 4.107 -9.339 0.517 1.00 0.00 C ATOM 256 O CYS A 19 3.170 -8.836 -0.063 1.00 0.00 O ATOM 257 CB CYS A 19 4.568 -9.690 2.965 1.00 0.00 C ATOM 258 SG CYS A 19 3.273 -9.191 4.150 1.00 0.00 S ATOM 0 H CYS A 19 3.134 -7.558 2.680 1.00 0.00 H new ATOM 0 HA CYS A 19 5.739 -8.479 1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.345 -10.687 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.526 -9.753 3.481 1.00 0.00 H new ATOM 263 N SER A 20 4.665 -10.436 0.075 1.00 0.00 N ATOM 264 CA SER A 20 4.148 -11.079 -1.164 1.00 0.00 C ATOM 265 C SER A 20 2.724 -11.579 -0.932 1.00 0.00 C ATOM 266 O SER A 20 2.379 -12.054 0.133 1.00 0.00 O ATOM 267 CB SER A 20 5.042 -12.252 -1.554 1.00 0.00 C ATOM 268 OG SER A 20 4.642 -12.726 -2.832 1.00 0.00 O ATOM 0 H SER A 20 5.452 -10.911 0.517 1.00 0.00 H new ATOM 0 HA SER A 20 4.147 -10.345 -1.969 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.086 -11.940 -1.577 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.964 -13.049 -0.814 1.00 0.00 H new ATOM 0 HG SER A 20 5.211 -13.480 -3.094 1.00 0.00 H new ATOM 274 N GLY A 21 1.894 -11.452 -1.927 1.00 0.00 N ATOM 275 CA GLY A 21 0.476 -11.886 -1.794 1.00 0.00 C ATOM 276 C GLY A 21 -0.370 -10.657 -1.476 1.00 0.00 C ATOM 277 O GLY A 21 -1.566 -10.642 -1.680 1.00 0.00 O ATOM 0 H GLY A 21 2.140 -11.062 -2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.134 -12.355 -2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.379 -12.630 -1.003 1.00 0.00 H new ATOM 281 N LEU A 22 0.257 -9.615 -0.988 1.00 0.00 N ATOM 282 CA LEU A 22 -0.492 -8.372 -0.663 1.00 0.00 C ATOM 283 C LEU A 22 -0.061 -7.288 -1.645 1.00 0.00 C ATOM 284 O LEU A 22 1.062 -7.271 -2.109 1.00 0.00 O ATOM 285 CB LEU A 22 -0.166 -7.909 0.760 1.00 0.00 C ATOM 286 CG LEU A 22 0.077 -9.121 1.673 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.271 -8.640 3.113 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.116 -10.090 1.616 1.00 0.00 C ATOM 0 H LEU A 22 1.259 -9.576 -0.802 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.563 -8.562 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.718 -7.271 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.987 -7.309 1.152 1.00 0.00 H new ATOM 0 HG LEU A 22 0.970 -9.644 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.444 -9.498 3.763 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.130 -7.970 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.622 -8.109 3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.925 -10.941 2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.019 -9.576 1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.251 -10.441 0.593 1.00 0.00 H new ATOM 300 N LYS A 23 -0.933 -6.382 -1.972 1.00 0.00 N ATOM 301 CA LYS A 23 -0.553 -5.309 -2.927 1.00 0.00 C ATOM 302 C LYS A 23 -1.209 -4.011 -2.496 1.00 0.00 C ATOM 303 O LYS A 23 -2.411 -3.934 -2.330 1.00 0.00 O ATOM 304 CB LYS A 23 -1.021 -5.670 -4.340 1.00 0.00 C ATOM 305 CG LYS A 23 -1.577 -7.097 -4.364 1.00 0.00 C ATOM 306 CD LYS A 23 -2.053 -7.429 -5.778 1.00 0.00 C ATOM 307 CE LYS A 23 -2.632 -8.843 -5.806 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.758 -9.288 -7.220 1.00 0.00 N ATOM 0 H LYS A 23 -1.890 -6.337 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 23 0.531 -5.198 -2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.787 -4.968 -4.668 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.190 -5.584 -5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.809 -7.804 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.403 -7.190 -3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.808 -6.710 -6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.222 -7.351 -6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.986 -9.525 -5.253 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.606 -8.860 -5.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.152 -10.250 -7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.390 -8.641 -7.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.820 -9.285 -7.670 1.00 0.00 H new ATOM 322 N CYS A 24 -0.438 -2.988 -2.324 1.00 0.00 N ATOM 323 CA CYS A 24 -1.037 -1.702 -1.923 1.00 0.00 C ATOM 324 C CYS A 24 -1.800 -1.148 -3.128 1.00 0.00 C ATOM 325 O CYS A 24 -1.223 -0.674 -4.086 1.00 0.00 O ATOM 326 CB CYS A 24 0.070 -0.746 -1.465 1.00 0.00 C ATOM 327 SG CYS A 24 -0.523 0.267 -0.085 1.00 0.00 S ATOM 0 H CYS A 24 0.575 -2.986 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.728 -1.826 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.949 -1.313 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.375 -0.106 -2.293 1.00 0.00 H new ATOM 332 N LYS A 25 -3.098 -1.249 -3.096 1.00 0.00 N ATOM 333 CA LYS A 25 -3.925 -0.779 -4.241 1.00 0.00 C ATOM 334 C LYS A 25 -4.230 0.711 -4.077 1.00 0.00 C ATOM 335 O LYS A 25 -4.481 1.174 -2.986 1.00 0.00 O ATOM 336 CB LYS A 25 -5.223 -1.600 -4.268 1.00 0.00 C ATOM 337 CG LYS A 25 -6.278 -0.984 -3.336 1.00 0.00 C ATOM 338 CD LYS A 25 -7.305 -2.052 -2.935 1.00 0.00 C ATOM 339 CE LYS A 25 -8.145 -2.487 -4.146 1.00 0.00 C ATOM 340 NZ LYS A 25 -8.963 -3.681 -3.777 1.00 0.00 N ATOM 0 H LYS A 25 -3.627 -1.641 -2.317 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.390 -0.915 -5.181 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.611 -1.642 -5.286 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.016 -2.626 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.797 -0.577 -2.447 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.778 -0.155 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.791 -2.916 -2.514 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.959 -1.659 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.794 -1.671 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.495 -2.724 -4.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.676 -3.855 -4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.344 -4.512 -3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.440 -3.508 -2.869 1.00 0.00 H new ATOM 354 N GLU A 26 -4.195 1.474 -5.145 1.00 0.00 N ATOM 355 CA GLU A 26 -4.464 2.925 -5.018 1.00 0.00 C ATOM 356 C GLU A 26 -5.960 3.196 -5.084 1.00 0.00 C ATOM 357 O GLU A 26 -6.626 2.865 -6.047 1.00 0.00 O ATOM 358 CB GLU A 26 -3.797 3.708 -6.156 1.00 0.00 C ATOM 359 CG GLU A 26 -2.293 3.891 -5.894 1.00 0.00 C ATOM 360 CD GLU A 26 -1.853 5.275 -6.385 1.00 0.00 C ATOM 361 OE1 GLU A 26 -2.487 6.245 -6.000 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.888 5.341 -7.128 1.00 0.00 O ATOM 0 H GLU A 26 -3.992 1.148 -6.090 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.060 3.246 -4.058 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.944 3.181 -7.099 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.273 4.683 -6.258 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.083 3.788 -4.829 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.726 3.114 -6.407 1.00 0.00 H new ATOM 369 N LEU A 27 -6.478 3.832 -4.077 1.00 0.00 N ATOM 370 CA LEU A 27 -7.919 4.183 -4.061 1.00 0.00 C ATOM 371 C LEU A 27 -8.032 5.696 -4.244 1.00 0.00 C ATOM 372 O LEU A 27 -9.098 6.238 -4.452 1.00 0.00 O ATOM 373 CB LEU A 27 -8.512 3.757 -2.726 1.00 0.00 C ATOM 374 CG LEU A 27 -9.688 2.786 -2.934 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.281 1.629 -3.869 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.121 2.223 -1.572 1.00 0.00 C ATOM 0 H LEU A 27 -5.956 4.128 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.462 3.677 -4.859 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.744 3.280 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.853 4.635 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.516 3.325 -3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.127 0.954 -4.003 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.981 2.031 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.447 1.082 -3.429 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.954 1.534 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.285 1.694 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.432 3.041 -0.922 1.00 0.00 H new ATOM 388 N SER A 28 -6.918 6.369 -4.170 1.00 0.00 N ATOM 389 CA SER A 28 -6.897 7.848 -4.344 1.00 0.00 C ATOM 390 C SER A 28 -5.436 8.300 -4.395 1.00 0.00 C ATOM 391 O SER A 28 -4.544 7.509 -4.641 1.00 0.00 O ATOM 392 CB SER A 28 -7.613 8.526 -3.169 1.00 0.00 C ATOM 393 OG SER A 28 -8.694 7.708 -2.738 1.00 0.00 O ATOM 0 H SER A 28 -6.005 5.949 -3.993 1.00 0.00 H new ATOM 0 HA SER A 28 -7.411 8.125 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.915 8.687 -2.348 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.982 9.506 -3.471 1.00 0.00 H new ATOM 0 HG SER A 28 -9.261 7.484 -3.505 1.00 0.00 H new ATOM 399 N ILE A 29 -5.171 9.554 -4.166 1.00 0.00 N ATOM 400 CA ILE A 29 -3.758 10.019 -4.207 1.00 0.00 C ATOM 401 C ILE A 29 -2.966 9.352 -3.077 1.00 0.00 C ATOM 402 O ILE A 29 -1.877 8.862 -3.288 1.00 0.00 O ATOM 403 CB ILE A 29 -3.715 11.546 -4.068 1.00 0.00 C ATOM 404 CG1 ILE A 29 -2.250 12.011 -3.913 1.00 0.00 C ATOM 405 CG2 ILE A 29 -4.548 11.988 -2.859 1.00 0.00 C ATOM 406 CD1 ILE A 29 -1.972 13.233 -4.802 1.00 0.00 C ATOM 0 H ILE A 29 -5.864 10.272 -3.954 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.307 9.743 -5.160 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.138 12.002 -4.963 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.051 12.260 -2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.575 11.198 -4.181 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.511 13.074 -2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.582 11.670 -2.994 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.144 11.535 -1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.935 13.545 -4.678 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.150 12.972 -5.845 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.633 14.050 -4.514 1.00 0.00 H new ATOM 418 N TRP A 30 -3.511 9.300 -1.886 1.00 0.00 N ATOM 419 CA TRP A 30 -2.800 8.636 -0.762 1.00 0.00 C ATOM 420 C TRP A 30 -3.704 7.564 -0.153 1.00 0.00 C ATOM 421 O TRP A 30 -3.478 7.119 0.954 1.00 0.00 O ATOM 422 CB TRP A 30 -2.430 9.666 0.312 1.00 0.00 C ATOM 423 CG TRP A 30 -3.414 10.796 0.349 1.00 0.00 C ATOM 424 CD1 TRP A 30 -3.063 12.101 0.270 1.00 0.00 C ATOM 425 CD2 TRP A 30 -4.876 10.775 0.479 1.00 0.00 C ATOM 426 NE1 TRP A 30 -4.199 12.879 0.330 1.00 0.00 N ATOM 427 CE2 TRP A 30 -5.341 12.114 0.458 1.00 0.00 C ATOM 428 CE3 TRP A 30 -5.838 9.750 0.605 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -6.697 12.422 0.559 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -7.205 10.061 0.708 1.00 0.00 C ATOM 431 CH2 TRP A 30 -7.632 11.393 0.680 1.00 0.00 C ATOM 0 H TRP A 30 -4.422 9.692 -1.648 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.887 8.176 -1.140 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.395 9.180 1.287 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -1.432 10.057 0.115 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.054 12.473 0.175 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.196 13.898 0.285 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.521 8.718 0.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -7.022 13.452 0.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.930 9.267 0.809 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.684 11.625 0.752 1.00 0.00 H new ATOM 442 N ASP A 31 -4.728 7.139 -0.858 1.00 0.00 N ATOM 443 CA ASP A 31 -5.625 6.094 -0.297 1.00 0.00 C ATOM 444 C ASP A 31 -5.179 4.750 -0.850 1.00 0.00 C ATOM 445 O ASP A 31 -5.824 4.170 -1.696 1.00 0.00 O ATOM 446 CB ASP A 31 -7.076 6.371 -0.712 1.00 0.00 C ATOM 447 CG ASP A 31 -8.021 5.452 0.069 1.00 0.00 C ATOM 448 OD1 ASP A 31 -7.549 4.460 0.598 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.201 5.761 0.126 1.00 0.00 O ATOM 0 H ASP A 31 -4.975 7.472 -1.790 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.572 6.095 0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.327 7.414 -0.520 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.196 6.207 -1.783 1.00 0.00 H new ATOM 454 N SER A 32 -4.070 4.252 -0.377 1.00 0.00 N ATOM 455 CA SER A 32 -3.568 2.945 -0.872 1.00 0.00 C ATOM 456 C SER A 32 -3.508 1.971 0.299 1.00 0.00 C ATOM 457 O SER A 32 -3.080 2.327 1.376 1.00 0.00 O ATOM 458 CB SER A 32 -2.162 3.122 -1.449 1.00 0.00 C ATOM 459 OG SER A 32 -2.254 3.743 -2.721 1.00 0.00 O ATOM 0 H SER A 32 -3.490 4.698 0.334 1.00 0.00 H new ATOM 0 HA SER A 32 -4.232 2.563 -1.647 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.554 3.729 -0.778 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.668 2.154 -1.538 1.00 0.00 H new ATOM 0 HG SER A 32 -1.411 4.200 -2.924 1.00 0.00 H new ATOM 465 N ARG A 33 -3.920 0.745 0.111 1.00 0.00 N ATOM 466 CA ARG A 33 -3.855 -0.224 1.248 1.00 0.00 C ATOM 467 C ARG A 33 -3.345 -1.569 0.739 1.00 0.00 C ATOM 468 O ARG A 33 -3.743 -2.035 -0.309 1.00 0.00 O ATOM 469 CB ARG A 33 -5.249 -0.385 1.874 1.00 0.00 C ATOM 470 CG ARG A 33 -5.583 0.859 2.706 1.00 0.00 C ATOM 471 CD ARG A 33 -6.964 0.703 3.338 1.00 0.00 C ATOM 472 NE ARG A 33 -8.012 0.741 2.284 1.00 0.00 N ATOM 473 CZ ARG A 33 -9.216 0.323 2.558 1.00 0.00 C ATOM 474 NH1 ARG A 33 -9.482 -0.173 3.736 1.00 0.00 N ATOM 475 NH2 ARG A 33 -10.153 0.398 1.651 1.00 0.00 N ATOM 0 H ARG A 33 -4.293 0.376 -0.764 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.171 0.151 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.996 -0.524 1.093 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.276 -1.275 2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.831 1.001 3.483 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.560 1.747 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.019 -0.239 3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.134 1.501 4.061 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.790 1.092 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.748 -0.233 4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.424 -0.500 3.951 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.942 0.783 0.730 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.096 0.071 1.863 1.00 0.00 H new ATOM 489 N CYS A 34 -2.469 -2.203 1.478 1.00 0.00 N ATOM 490 CA CYS A 34 -1.940 -3.524 1.031 1.00 0.00 C ATOM 491 C CYS A 34 -3.117 -4.473 0.874 1.00 0.00 C ATOM 492 O CYS A 34 -3.714 -4.900 1.839 1.00 0.00 O ATOM 493 CB CYS A 34 -0.988 -4.078 2.084 1.00 0.00 C ATOM 494 SG CYS A 34 0.415 -2.949 2.329 1.00 0.00 S ATOM 0 H CYS A 34 -2.100 -1.864 2.366 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.404 -3.415 0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.519 -4.218 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.624 -5.058 1.775 1.00 0.00 H new ATOM 499 N LEU A 35 -3.476 -4.782 -0.334 1.00 0.00 N ATOM 500 CA LEU A 35 -4.648 -5.684 -0.548 1.00 0.00 C ATOM 501 C LEU A 35 -4.268 -6.822 -1.507 1.00 0.00 C ATOM 502 O LEU A 35 -3.655 -7.787 -1.104 1.00 0.00 O ATOM 503 CB LEU A 35 -5.801 -4.835 -1.110 1.00 0.00 C ATOM 504 CG LEU A 35 -7.169 -5.405 -0.674 1.00 0.00 C ATOM 505 CD1 LEU A 35 -8.181 -4.268 -0.458 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.701 -6.359 -1.750 1.00 0.00 C ATOM 0 H LEU A 35 -3.016 -4.454 -1.183 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.961 -6.143 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.704 -3.807 -0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.743 -4.810 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.036 -5.945 0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -9.139 -4.687 -0.151 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.814 -3.596 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.309 -3.713 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.666 -6.758 -1.437 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.819 -5.819 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.997 -7.179 -1.889 1.00 0.00 H new