USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 GLY N :NH3+ -162:sc= 1.1 (180deg=0.781) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.309 K(o=0.31,f=-5.3!) USER MOD Single : A 13 SER OG : rot 92:sc= 1.22 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 41.465 25.158 23.009 1.00 0.00 N ATOM 2 CA GLY A 1 41.374 24.506 24.318 1.00 0.00 C ATOM 3 C GLY A 1 41.909 23.097 24.251 1.00 0.00 C ATOM 4 O GLY A 1 43.052 22.896 23.839 1.00 0.00 O ATOM 0 H1 GLY A 1 41.388 26.188 23.128 1.00 0.00 H new ATOM 0 H2 GLY A 1 42.379 24.928 22.569 1.00 0.00 H new ATOM 0 H3 GLY A 1 40.693 24.821 22.399 1.00 0.00 H new ATOM 0 HA2 GLY A 1 41.937 25.079 25.055 1.00 0.00 H new ATOM 0 HA3 GLY A 1 40.336 24.491 24.651 1.00 0.00 H new ATOM 10 N SER A 2 41.120 22.114 24.676 1.00 0.00 N ATOM 11 CA SER A 2 41.519 20.702 24.778 1.00 0.00 C ATOM 12 C SER A 2 40.437 19.704 24.316 1.00 0.00 C ATOM 13 O SER A 2 40.500 18.518 24.653 1.00 0.00 O ATOM 14 CB SER A 2 42.076 20.415 26.185 1.00 0.00 C ATOM 15 OG SER A 2 41.318 21.026 27.214 1.00 0.00 O ATOM 0 H SER A 2 40.156 22.276 24.969 1.00 0.00 H new ATOM 0 HA SER A 2 42.323 20.535 24.061 1.00 0.00 H new ATOM 0 HB2 SER A 2 42.099 19.338 26.348 1.00 0.00 H new ATOM 0 HB3 SER A 2 43.106 20.768 26.241 1.00 0.00 H new ATOM 0 HG SER A 2 41.714 20.810 28.084 1.00 0.00 H new ATOM 21 N ALA A 3 39.475 20.159 23.504 1.00 0.00 N ATOM 22 CA ALA A 3 38.459 19.336 22.837 1.00 0.00 C ATOM 23 C ALA A 3 38.108 19.893 21.439 1.00 0.00 C ATOM 24 O ALA A 3 38.548 20.988 21.075 1.00 0.00 O ATOM 25 CB ALA A 3 37.217 19.293 23.733 1.00 0.00 C ATOM 0 H ALA A 3 39.379 21.151 23.285 1.00 0.00 H new ATOM 0 HA ALA A 3 38.849 18.329 22.685 1.00 0.00 H new ATOM 0 HB1 ALA A 3 36.446 18.686 23.258 1.00 0.00 H new ATOM 0 HB2 ALA A 3 37.479 18.857 24.697 1.00 0.00 H new ATOM 0 HB3 ALA A 3 36.841 20.305 23.882 1.00 0.00 H new ATOM 31 N PHE A 4 37.293 19.172 20.662 1.00 0.00 N ATOM 32 CA PHE A 4 36.830 19.605 19.332 1.00 0.00 C ATOM 33 C PHE A 4 35.333 19.328 19.160 1.00 0.00 C ATOM 34 O PHE A 4 34.893 18.182 19.284 1.00 0.00 O ATOM 35 CB PHE A 4 37.652 18.913 18.233 1.00 0.00 C ATOM 36 CG PHE A 4 39.151 19.066 18.404 1.00 0.00 C ATOM 37 CD1 PHE A 4 39.779 20.283 18.074 1.00 0.00 C ATOM 38 CD2 PHE A 4 39.906 18.018 18.967 1.00 0.00 C ATOM 39 CE1 PHE A 4 41.153 20.455 18.323 1.00 0.00 C ATOM 40 CE2 PHE A 4 41.277 18.190 19.213 1.00 0.00 C ATOM 41 CZ PHE A 4 41.897 19.413 18.902 1.00 0.00 C ATOM 0 H PHE A 4 36.930 18.260 20.939 1.00 0.00 H new ATOM 0 HA PHE A 4 36.979 20.681 19.244 1.00 0.00 H new ATOM 0 HB2 PHE A 4 37.403 17.852 18.220 1.00 0.00 H new ATOM 0 HB3 PHE A 4 37.362 19.320 17.264 1.00 0.00 H new ATOM 0 HD1 PHE A 4 39.206 21.084 17.630 1.00 0.00 H new ATOM 0 HD2 PHE A 4 39.429 17.080 19.210 1.00 0.00 H new ATOM 0 HE1 PHE A 4 41.636 21.387 18.069 1.00 0.00 H new ATOM 0 HE2 PHE A 4 41.855 17.384 19.641 1.00 0.00 H new ATOM 0 HZ PHE A 4 42.948 19.552 19.109 1.00 0.00 H new ATOM 51 N CYS A 5 34.529 20.359 18.888 1.00 0.00 N ATOM 52 CA CYS A 5 33.067 20.251 18.863 1.00 0.00 C ATOM 53 C CYS A 5 32.468 20.124 17.453 1.00 0.00 C ATOM 54 O CYS A 5 32.980 20.687 16.483 1.00 0.00 O ATOM 55 CB CYS A 5 32.451 21.427 19.624 1.00 0.00 C ATOM 56 SG CYS A 5 32.646 23.048 18.838 1.00 0.00 S ATOM 0 H CYS A 5 34.874 21.296 18.678 1.00 0.00 H new ATOM 0 HA CYS A 5 32.814 19.314 19.360 1.00 0.00 H new ATOM 0 HB2 CYS A 5 31.387 21.233 19.759 1.00 0.00 H new ATOM 0 HB3 CYS A 5 32.896 21.468 20.618 1.00 0.00 H new ATOM 61 N ASN A 6 31.326 19.444 17.376 1.00 0.00 N ATOM 62 CA ASN A 6 30.424 19.411 16.229 1.00 0.00 C ATOM 63 C ASN A 6 29.030 19.879 16.638 1.00 0.00 C ATOM 64 O ASN A 6 28.559 19.641 17.752 1.00 0.00 O ATOM 65 CB ASN A 6 30.376 17.984 15.664 1.00 0.00 C ATOM 66 CG ASN A 6 29.845 17.921 14.254 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.664 17.697 14.030 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.697 18.107 13.281 1.00 0.00 N ATOM 0 H ASN A 6 30.989 18.873 18.151 1.00 0.00 H new ATOM 0 HA ASN A 6 30.792 20.087 15.457 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.379 17.557 15.687 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.751 17.366 16.309 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.381 18.067 12.312 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.678 18.293 13.490 1.00 0.00 H new ATOM 75 N LEU A 7 28.368 20.530 15.695 1.00 0.00 N ATOM 76 CA LEU A 7 27.118 21.233 15.880 1.00 0.00 C ATOM 77 C LEU A 7 25.956 20.489 15.262 1.00 0.00 C ATOM 78 O LEU A 7 24.899 20.512 15.866 1.00 0.00 O ATOM 79 CB LEU A 7 27.291 22.623 15.290 1.00 0.00 C ATOM 80 CG LEU A 7 26.162 23.540 15.721 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.691 24.972 15.815 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.007 23.596 14.712 1.00 0.00 C ATOM 0 H LEU A 7 28.708 20.582 14.735 1.00 0.00 H new ATOM 0 HA LEU A 7 26.878 21.306 16.941 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.246 23.041 15.609 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.318 22.560 14.202 1.00 0.00 H new ATOM 0 HG LEU A 7 25.798 23.143 16.669 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.885 25.638 16.124 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.498 25.014 16.546 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.067 25.286 14.841 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.233 24.269 15.081 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.378 23.960 13.754 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.588 22.598 14.583 1.00 0.00 H new ATOM 94 N ARG A 8 26.146 19.739 14.177 1.00 0.00 N ATOM 95 CA ARG A 8 25.178 18.702 13.804 1.00 0.00 C ATOM 96 C ARG A 8 24.994 17.687 14.947 1.00 0.00 C ATOM 97 O ARG A 8 23.860 17.377 15.292 1.00 0.00 O ATOM 98 CB ARG A 8 25.577 18.068 12.457 1.00 0.00 C ATOM 99 CG ARG A 8 24.723 16.858 12.049 1.00 0.00 C ATOM 100 CD ARG A 8 23.219 17.157 11.988 1.00 0.00 C ATOM 101 NE ARG A 8 22.431 15.915 11.946 1.00 0.00 N ATOM 102 CZ ARG A 8 21.210 15.770 12.428 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.491 16.772 12.833 1.00 0.00 N ATOM 104 NH2 ARG A 8 20.674 14.593 12.529 1.00 0.00 N ATOM 0 H ARG A 8 26.945 19.825 13.549 1.00 0.00 H new ATOM 0 HA ARG A 8 24.195 19.149 13.653 1.00 0.00 H new ATOM 0 HB2 ARG A 8 25.507 18.826 11.677 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.621 17.760 12.509 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.054 16.504 11.073 1.00 0.00 H new ATOM 0 HG3 ARG A 8 24.895 16.048 12.757 1.00 0.00 H new ATOM 0 HD2 ARG A 8 22.927 17.747 12.857 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.001 17.759 11.106 1.00 0.00 H new ATOM 0 HE ARG A 8 22.863 15.100 11.509 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.865 17.720 12.786 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.552 16.611 13.198 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.196 13.768 12.235 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.730 14.493 12.903 1.00 0.00 H new ATOM 118 N ALA A 9 26.084 17.273 15.604 1.00 0.00 N ATOM 119 CA ALA A 9 26.116 16.424 16.794 1.00 0.00 C ATOM 120 C ALA A 9 25.456 17.098 18.011 1.00 0.00 C ATOM 121 O ALA A 9 24.740 16.452 18.781 1.00 0.00 O ATOM 122 CB ALA A 9 27.583 16.098 17.098 1.00 0.00 C ATOM 0 H ALA A 9 27.020 17.539 15.299 1.00 0.00 H new ATOM 0 HA ALA A 9 25.546 15.516 16.597 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.639 15.464 17.983 1.00 0.00 H new ATOM 0 HB2 ALA A 9 28.023 15.575 16.249 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.131 17.023 17.279 1.00 0.00 H new ATOM 128 N CYS A 10 25.658 18.409 18.168 1.00 0.00 N ATOM 129 CA CYS A 10 24.994 19.194 19.200 1.00 0.00 C ATOM 130 C CYS A 10 23.491 19.294 18.939 1.00 0.00 C ATOM 131 O CYS A 10 22.689 18.974 19.807 1.00 0.00 O ATOM 132 CB CYS A 10 25.610 20.591 19.240 1.00 0.00 C ATOM 133 SG CYS A 10 25.115 21.608 20.657 1.00 0.00 S ATOM 0 H CYS A 10 26.289 18.953 17.579 1.00 0.00 H new ATOM 0 HA CYS A 10 25.134 18.697 20.160 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.696 20.493 19.244 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.341 21.116 18.324 1.00 0.00 H new ATOM 138 N GLU A 11 23.105 19.669 17.719 1.00 0.00 N ATOM 139 CA GLU A 11 21.717 19.789 17.280 1.00 0.00 C ATOM 140 C GLU A 11 20.922 18.508 17.543 1.00 0.00 C ATOM 141 O GLU A 11 19.895 18.555 18.219 1.00 0.00 O ATOM 142 CB GLU A 11 21.660 20.159 15.787 1.00 0.00 C ATOM 143 CG GLU A 11 21.692 21.677 15.567 1.00 0.00 C ATOM 144 CD GLU A 11 20.265 22.240 15.596 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.613 22.166 16.661 1.00 0.00 O ATOM 146 OE2 GLU A 11 19.761 22.704 14.542 1.00 0.00 O ATOM 0 H GLU A 11 23.774 19.905 16.986 1.00 0.00 H new ATOM 0 HA GLU A 11 21.255 20.585 17.864 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.501 19.700 15.268 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.751 19.748 15.347 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.295 22.152 16.340 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.163 21.905 14.610 1.00 0.00 H new ATOM 153 N LEU A 12 21.440 17.350 17.119 1.00 0.00 N ATOM 154 CA LEU A 12 20.779 16.056 17.309 1.00 0.00 C ATOM 155 C LEU A 12 20.717 15.624 18.787 1.00 0.00 C ATOM 156 O LEU A 12 19.827 14.861 19.169 1.00 0.00 O ATOM 157 CB LEU A 12 21.405 15.014 16.353 1.00 0.00 C ATOM 158 CG LEU A 12 22.901 14.667 16.542 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.123 13.602 17.621 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.465 14.095 15.240 1.00 0.00 C ATOM 0 H LEU A 12 22.334 17.285 16.632 1.00 0.00 H new ATOM 0 HA LEU A 12 19.728 16.148 17.037 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.833 14.090 16.444 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.271 15.373 15.333 1.00 0.00 H new ATOM 0 HG LEU A 12 23.397 15.592 16.836 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.189 13.395 17.714 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.739 13.965 18.575 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.599 12.688 17.343 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.519 13.852 15.376 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.916 13.193 14.971 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.363 14.833 14.444 1.00 0.00 H new ATOM 172 N SER A 13 21.607 16.171 19.627 1.00 0.00 N ATOM 173 CA SER A 13 21.608 15.973 21.084 1.00 0.00 C ATOM 174 C SER A 13 20.640 16.927 21.810 1.00 0.00 C ATOM 175 O SER A 13 20.022 16.547 22.808 1.00 0.00 O ATOM 176 CB SER A 13 23.028 16.132 21.656 1.00 0.00 C ATOM 177 OG SER A 13 23.965 15.272 21.016 1.00 0.00 O ATOM 0 H SER A 13 22.363 16.776 19.306 1.00 0.00 H new ATOM 0 HA SER A 13 21.259 14.955 21.260 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.350 17.167 21.541 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.013 15.919 22.725 1.00 0.00 H new ATOM 0 HG SER A 13 24.376 15.741 20.260 1.00 0.00 H new ATOM 183 N CYS A 14 20.466 18.150 21.299 1.00 0.00 N ATOM 184 CA CYS A 14 19.551 19.176 21.812 1.00 0.00 C ATOM 185 C CYS A 14 18.104 18.991 21.335 1.00 0.00 C ATOM 186 O CYS A 14 17.168 19.415 22.018 1.00 0.00 O ATOM 187 CB CYS A 14 20.072 20.554 21.397 1.00 0.00 C ATOM 188 SG CYS A 14 21.613 21.040 22.203 1.00 0.00 S ATOM 0 H CYS A 14 20.983 18.467 20.479 1.00 0.00 H new ATOM 0 HA CYS A 14 19.526 19.082 22.898 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.222 20.563 20.317 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.309 21.300 21.619 1.00 0.00 H new ATOM 193 N ARG A 15 17.903 18.281 20.218 1.00 0.00 N ATOM 194 CA ARG A 15 16.603 17.868 19.680 1.00 0.00 C ATOM 195 C ARG A 15 15.773 17.133 20.730 1.00 0.00 C ATOM 196 O ARG A 15 14.557 17.283 20.757 1.00 0.00 O ATOM 197 CB ARG A 15 16.879 16.966 18.464 1.00 0.00 C ATOM 198 CG ARG A 15 15.655 16.648 17.596 1.00 0.00 C ATOM 199 CD ARG A 15 15.154 17.880 16.830 1.00 0.00 C ATOM 200 NE ARG A 15 14.006 18.519 17.493 1.00 0.00 N ATOM 201 CZ ARG A 15 13.710 19.801 17.535 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.521 20.748 17.174 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.541 20.169 17.955 1.00 0.00 N ATOM 0 H ARG A 15 18.680 17.964 19.638 1.00 0.00 H new ATOM 0 HA ARG A 15 16.022 18.742 19.386 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.633 17.446 17.839 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.308 16.028 18.817 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.909 15.860 16.887 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.854 16.264 18.227 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.965 18.602 16.736 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.870 17.587 15.819 1.00 0.00 H new ATOM 0 HE ARG A 15 13.363 17.894 17.978 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.454 20.518 16.832 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.225 21.722 17.233 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.861 19.468 18.249 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.301 21.160 17.992 1.00 0.00 H new ATOM 217 N SER A 16 16.440 16.441 21.658 1.00 0.00 N ATOM 218 CA SER A 16 15.808 15.735 22.775 1.00 0.00 C ATOM 219 C SER A 16 15.020 16.649 23.719 1.00 0.00 C ATOM 220 O SER A 16 14.043 16.199 24.317 1.00 0.00 O ATOM 221 CB SER A 16 16.852 14.990 23.610 1.00 0.00 C ATOM 222 OG SER A 16 17.443 13.943 22.867 1.00 0.00 O ATOM 0 H SER A 16 17.456 16.354 21.653 1.00 0.00 H new ATOM 0 HA SER A 16 15.107 15.043 22.308 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.623 15.686 23.940 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.383 14.585 24.507 1.00 0.00 H new ATOM 0 HG SER A 16 18.108 13.483 23.421 1.00 0.00 H new ATOM 228 N LEU A 17 15.387 17.928 23.848 1.00 0.00 N ATOM 229 CA LEU A 17 14.656 18.913 24.644 1.00 0.00 C ATOM 230 C LEU A 17 13.552 19.616 23.836 1.00 0.00 C ATOM 231 O LEU A 17 12.745 20.347 24.414 1.00 0.00 O ATOM 232 CB LEU A 17 15.676 19.968 25.078 1.00 0.00 C ATOM 233 CG LEU A 17 16.810 19.536 26.010 1.00 0.00 C ATOM 234 CD1 LEU A 17 18.000 20.479 26.147 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.249 19.358 27.409 1.00 0.00 C ATOM 0 H LEU A 17 16.215 18.312 23.393 1.00 0.00 H new ATOM 0 HA LEU A 17 14.177 18.408 25.483 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.126 20.386 24.178 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.132 20.776 25.568 1.00 0.00 H new ATOM 0 HG LEU A 17 17.193 18.628 25.544 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.727 20.050 26.836 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.465 20.622 25.172 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.660 21.441 26.531 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.047 19.050 28.085 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.826 20.301 27.754 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.471 18.595 27.395 1.00 0.00 H new ATOM 247 N GLY A 18 13.580 19.485 22.505 1.00 0.00 N ATOM 248 CA GLY A 18 13.009 20.464 21.582 1.00 0.00 C ATOM 249 C GLY A 18 13.862 21.737 21.444 1.00 0.00 C ATOM 250 O GLY A 18 13.302 22.803 21.201 1.00 0.00 O ATOM 0 H GLY A 18 14.006 18.685 22.036 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.893 20.004 20.601 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.011 20.738 21.925 1.00 0.00 H new ATOM 254 N LEU A 19 15.182 21.681 21.689 1.00 0.00 N ATOM 255 CA LEU A 19 16.067 22.856 21.626 1.00 0.00 C ATOM 256 C LEU A 19 16.850 22.925 20.310 1.00 0.00 C ATOM 257 O LEU A 19 16.936 21.967 19.538 1.00 0.00 O ATOM 258 CB LEU A 19 17.059 22.886 22.801 1.00 0.00 C ATOM 259 CG LEU A 19 16.551 23.010 24.240 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.112 24.118 25.125 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.028 23.154 24.402 1.00 0.00 C ATOM 0 H LEU A 19 15.666 20.818 21.937 1.00 0.00 H new ATOM 0 HA LEU A 19 15.411 23.724 21.687 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.652 21.973 22.746 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.740 23.719 22.627 1.00 0.00 H new ATOM 0 HG LEU A 19 16.931 22.044 24.572 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.649 24.066 26.110 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.190 23.994 25.224 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.899 25.087 24.674 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.781 23.234 25.461 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.690 24.050 23.882 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.533 22.280 23.979 1.00 0.00 H new ATOM 273 N LEU A 20 17.504 24.068 20.140 1.00 0.00 N ATOM 274 CA LEU A 20 18.461 24.370 19.078 1.00 0.00 C ATOM 275 C LEU A 20 19.888 24.196 19.608 1.00 0.00 C ATOM 276 O LEU A 20 20.232 24.788 20.630 1.00 0.00 O ATOM 277 CB LEU A 20 18.222 25.813 18.606 1.00 0.00 C ATOM 278 CG LEU A 20 18.998 26.193 17.336 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.289 25.632 16.107 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.069 27.709 17.177 1.00 0.00 C ATOM 0 H LEU A 20 17.374 24.855 20.775 1.00 0.00 H new ATOM 0 HA LEU A 20 18.328 23.690 18.236 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.156 25.953 18.423 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.500 26.497 19.408 1.00 0.00 H new ATOM 0 HG LEU A 20 20.003 25.781 17.426 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.845 25.905 15.210 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.234 24.546 16.183 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.281 26.043 16.049 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.623 27.954 16.271 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.060 28.115 17.106 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.575 28.142 18.040 1.00 0.00 H new ATOM 292 N GLY A 21 20.708 23.404 18.924 1.00 0.00 N ATOM 293 CA GLY A 21 22.105 23.166 19.276 1.00 0.00 C ATOM 294 C GLY A 21 23.059 24.221 18.713 1.00 0.00 C ATOM 295 O GLY A 21 23.025 24.539 17.522 1.00 0.00 O ATOM 0 H GLY A 21 20.413 22.897 18.089 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.200 23.143 20.362 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.403 22.184 18.909 1.00 0.00 H new ATOM 299 N LYS A 22 23.947 24.712 19.580 1.00 0.00 N ATOM 300 CA LYS A 22 25.114 25.560 19.293 1.00 0.00 C ATOM 301 C LYS A 22 26.360 25.013 19.983 1.00 0.00 C ATOM 302 O LYS A 22 26.289 24.544 21.117 1.00 0.00 O ATOM 303 CB LYS A 22 24.886 26.998 19.796 1.00 0.00 C ATOM 304 CG LYS A 22 23.701 27.734 19.167 1.00 0.00 C ATOM 305 CD LYS A 22 23.830 27.894 17.651 1.00 0.00 C ATOM 306 CE LYS A 22 22.692 28.753 17.080 1.00 0.00 C ATOM 307 NZ LYS A 22 22.706 28.753 15.598 1.00 0.00 N ATOM 0 H LYS A 22 23.866 24.514 20.577 1.00 0.00 H new ATOM 0 HA LYS A 22 25.253 25.562 18.212 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.741 26.968 20.876 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.791 27.577 19.611 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.783 27.191 19.392 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.609 28.719 19.624 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.789 28.353 17.412 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.820 26.912 17.178 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.734 28.374 17.436 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.787 29.775 17.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.926 29.342 15.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.611 29.137 15.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.591 27.780 15.250 1.00 0.00 H new ATOM 321 N CYS A 23 27.516 25.158 19.341 1.00 0.00 N ATOM 322 CA CYS A 23 28.803 24.986 20.037 1.00 0.00 C ATOM 323 C CYS A 23 29.296 26.303 20.663 1.00 0.00 C ATOM 324 O CYS A 23 29.463 27.303 19.953 1.00 0.00 O ATOM 325 CB CYS A 23 29.874 24.356 19.136 1.00 0.00 C ATOM 326 SG CYS A 23 31.483 24.259 19.979 1.00 0.00 S ATOM 0 H CYS A 23 27.596 25.391 18.351 1.00 0.00 H new ATOM 0 HA CYS A 23 28.623 24.285 20.852 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.558 23.356 18.838 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.975 24.944 18.224 1.00 0.00 H new ATOM 331 N ILE A 24 29.587 26.290 21.966 1.00 0.00 N ATOM 332 CA ILE A 24 30.133 27.404 22.753 1.00 0.00 C ATOM 333 C ILE A 24 31.340 26.926 23.573 1.00 0.00 C ATOM 334 O ILE A 24 31.247 25.999 24.376 1.00 0.00 O ATOM 335 CB ILE A 24 29.043 28.044 23.647 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.843 28.517 22.790 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.634 29.218 24.453 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.738 29.217 23.585 1.00 0.00 C ATOM 0 H ILE A 24 29.441 25.456 22.534 1.00 0.00 H new ATOM 0 HA ILE A 24 30.476 28.182 22.071 1.00 0.00 H new ATOM 0 HB ILE A 24 28.683 27.291 24.348 1.00 0.00 H new ATOM 0 HG12 ILE A 24 28.207 29.197 22.020 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.415 27.655 22.278 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.857 29.659 25.077 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.444 28.854 25.085 1.00 0.00 H new ATOM 0 HG23 ILE A 24 30.020 29.972 23.767 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.937 29.516 22.909 1.00 0.00 H new ATOM 0 HD12 ILE A 24 26.343 28.534 24.337 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.147 30.100 24.076 1.00 0.00 H new ATOM 350 N GLY A 25 32.489 27.583 23.384 1.00 0.00 N ATOM 351 CA GLY A 25 33.721 27.311 24.137 1.00 0.00 C ATOM 352 C GLY A 25 34.186 25.843 24.108 1.00 0.00 C ATOM 353 O GLY A 25 34.588 25.315 25.146 1.00 0.00 O ATOM 0 H GLY A 25 32.592 28.328 22.695 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.519 27.938 23.739 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.569 27.609 25.174 1.00 0.00 H new ATOM 357 N GLU A 26 34.129 25.195 22.943 1.00 0.00 N ATOM 358 CA GLU A 26 34.412 23.764 22.698 1.00 0.00 C ATOM 359 C GLU A 26 33.429 22.751 23.328 1.00 0.00 C ATOM 360 O GLU A 26 33.760 21.566 23.451 1.00 0.00 O ATOM 361 CB GLU A 26 35.894 23.415 22.963 1.00 0.00 C ATOM 362 CG GLU A 26 36.890 24.292 22.195 1.00 0.00 C ATOM 363 CD GLU A 26 38.353 23.875 22.404 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.709 23.257 23.432 1.00 0.00 O ATOM 365 OE2 GLU A 26 39.197 24.244 21.544 1.00 0.00 O ATOM 0 H GLU A 26 33.868 25.680 22.084 1.00 0.00 H new ATOM 0 HA GLU A 26 34.223 23.640 21.632 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.093 23.508 24.031 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.064 22.372 22.696 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.656 24.250 21.131 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.767 25.329 22.508 1.00 0.00 H new ATOM 372 N GLU A 27 32.214 23.162 23.717 1.00 0.00 N ATOM 373 CA GLU A 27 31.132 22.251 24.130 1.00 0.00 C ATOM 374 C GLU A 27 29.741 22.644 23.594 1.00 0.00 C ATOM 375 O GLU A 27 29.547 23.721 23.041 1.00 0.00 O ATOM 376 CB GLU A 27 31.106 22.091 25.667 1.00 0.00 C ATOM 377 CG GLU A 27 31.762 20.789 26.151 1.00 0.00 C ATOM 378 CD GLU A 27 31.195 19.526 25.483 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.997 19.489 25.105 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.974 18.565 25.274 1.00 0.00 O ATOM 0 H GLU A 27 31.950 24.146 23.755 1.00 0.00 H new ATOM 0 HA GLU A 27 31.363 21.289 23.672 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.617 22.939 26.123 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.072 22.119 26.011 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.834 20.840 25.960 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.634 20.707 27.230 1.00 0.00 H new ATOM 387 N CYS A 28 28.774 21.737 23.735 1.00 0.00 N ATOM 388 CA CYS A 28 27.413 21.879 23.221 1.00 0.00 C ATOM 389 C CYS A 28 26.480 22.601 24.208 1.00 0.00 C ATOM 390 O CYS A 28 26.485 22.317 25.411 1.00 0.00 O ATOM 391 CB CYS A 28 26.897 20.480 22.866 1.00 0.00 C ATOM 392 SG CYS A 28 25.182 20.395 22.295 1.00 0.00 S ATOM 0 H CYS A 28 28.922 20.855 24.226 1.00 0.00 H new ATOM 0 HA CYS A 28 27.427 22.510 22.332 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.539 20.062 22.091 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.000 19.842 23.744 1.00 0.00 H new ATOM 397 N LYS A 29 25.639 23.498 23.687 1.00 0.00 N ATOM 398 CA LYS A 29 24.559 24.202 24.390 1.00 0.00 C ATOM 399 C LYS A 29 23.267 24.103 23.585 1.00 0.00 C ATOM 400 O LYS A 29 23.273 24.287 22.370 1.00 0.00 O ATOM 401 CB LYS A 29 24.972 25.670 24.586 1.00 0.00 C ATOM 402 CG LYS A 29 23.925 26.590 25.244 1.00 0.00 C ATOM 403 CD LYS A 29 23.516 26.188 26.667 1.00 0.00 C ATOM 404 CE LYS A 29 24.718 26.220 27.614 1.00 0.00 C ATOM 405 NZ LYS A 29 24.352 25.830 28.991 1.00 0.00 N ATOM 0 H LYS A 29 25.696 23.770 22.705 1.00 0.00 H new ATOM 0 HA LYS A 29 24.385 23.747 25.365 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.877 25.693 25.192 1.00 0.00 H new ATOM 0 HB3 LYS A 29 25.230 26.086 23.612 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.319 27.606 25.268 1.00 0.00 H new ATOM 0 HG3 LYS A 29 23.034 26.609 24.617 1.00 0.00 H new ATOM 0 HD2 LYS A 29 22.743 26.865 27.032 1.00 0.00 H new ATOM 0 HD3 LYS A 29 23.084 25.187 26.656 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.491 25.548 27.241 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.145 27.223 27.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.196 25.866 29.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.633 26.486 29.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 23.969 24.863 28.988 1.00 0.00 H new ATOM 419 N CYS A 30 22.157 23.899 24.282 1.00 0.00 N ATOM 420 CA CYS A 30 20.820 23.890 23.766 1.00 0.00 C ATOM 421 C CYS A 30 20.156 25.211 24.173 1.00 0.00 C ATOM 422 O CYS A 30 20.199 25.595 25.347 1.00 0.00 O ATOM 423 CB CYS A 30 20.182 22.634 24.346 1.00 0.00 C ATOM 424 SG CYS A 30 21.127 21.089 24.175 1.00 0.00 S ATOM 0 H CYS A 30 22.183 23.725 25.287 1.00 0.00 H new ATOM 0 HA CYS A 30 20.732 23.843 22.681 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.996 22.804 25.406 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.211 22.494 23.871 1.00 0.00 H new ATOM 429 N VAL A 31 19.509 25.893 23.229 1.00 0.00 N ATOM 430 CA VAL A 31 18.678 27.080 23.499 1.00 0.00 C ATOM 431 C VAL A 31 17.249 26.900 22.967 1.00 0.00 C ATOM 432 O VAL A 31 17.057 26.189 21.978 1.00 0.00 O ATOM 433 CB VAL A 31 19.309 28.384 22.991 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.652 28.658 23.676 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.516 28.383 21.473 1.00 0.00 C ATOM 0 H VAL A 31 19.543 25.639 22.242 1.00 0.00 H new ATOM 0 HA VAL A 31 18.622 27.172 24.584 1.00 0.00 H new ATOM 0 HB VAL A 31 18.602 29.175 23.242 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.072 29.588 23.294 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.501 28.743 24.752 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.340 27.838 23.470 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.965 29.328 21.166 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.176 27.561 21.196 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.554 28.259 20.975 1.00 0.00 H new ATOM 445 N PRO A 32 16.219 27.433 23.649 1.00 0.00 N ATOM 446 CA PRO A 32 14.843 27.002 23.445 1.00 0.00 C ATOM 447 C PRO A 32 14.259 27.367 22.087 1.00 0.00 C ATOM 448 O PRO A 32 14.139 28.546 21.737 1.00 0.00 O ATOM 449 CB PRO A 32 14.018 27.523 24.622 1.00 0.00 C ATOM 450 CG PRO A 32 14.913 28.572 25.279 1.00 0.00 C ATOM 451 CD PRO A 32 16.323 28.095 24.931 1.00 0.00 C ATOM 0 HA PRO A 32 14.816 25.913 23.423 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.077 27.958 24.286 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.768 26.722 25.318 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.718 29.570 24.888 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.757 28.616 26.357 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.017 28.934 24.881 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.702 27.413 25.692 1.00 0.00 H new ATOM 459 N TYR A 33 13.900 26.311 21.350 1.00 0.00 N ATOM 460 CA TYR A 33 13.216 26.380 20.040 1.00 0.00 C ATOM 461 C TYR A 33 11.950 25.502 20.003 1.00 0.00 C ATOM 462 O TYR A 33 11.189 25.527 21.001 1.00 0.00 O ATOM 463 CB TYR A 33 14.242 26.160 18.909 1.00 0.00 C ATOM 464 CG TYR A 33 14.861 27.457 18.399 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.801 28.164 19.175 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.468 27.978 17.151 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.334 29.388 18.723 1.00 0.00 C ATOM 468 CE2 TYR A 33 15.019 29.187 16.679 1.00 0.00 C ATOM 469 CZ TYR A 33 15.951 29.895 17.463 1.00 0.00 C ATOM 470 OH TYR A 33 16.511 31.035 16.976 1.00 0.00 O ATOM 471 OXT TYR A 33 11.656 24.837 18.978 1.00 0.00 O ATOM 0 H TYR A 33 14.079 25.353 21.651 1.00 0.00 H new ATOM 0 HA TYR A 33 12.813 27.379 19.871 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.034 25.504 19.269 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.755 25.647 18.080 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.117 27.763 20.127 1.00 0.00 H new ATOM 0 HD2 TYR A 33 13.741 27.449 16.553 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.033 29.936 19.338 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.726 29.571 15.713 1.00 0.00 H new ATOM 0 HH TYR A 33 16.130 31.236 16.096 1.00 0.00 H new TER 481 TYR A 33