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+ 143:sc= 0.0222 (180deg=0) USER MOD Single : A 2 SER OG : rot -39:sc= 1.17 USER MOD Single : A 6 ASN : amide:sc= 0.473 K(o=0.47,f=-7.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 35.036 17.044 24.267 1.00 0.00 N ATOM 2 CA GLY A 1 36.094 16.406 25.068 1.00 0.00 C ATOM 3 C GLY A 1 36.939 15.494 24.194 1.00 0.00 C ATOM 4 O GLY A 1 36.385 14.780 23.361 1.00 0.00 O ATOM 0 H1 GLY A 1 34.168 17.120 24.835 1.00 0.00 H new ATOM 0 H2 GLY A 1 35.345 17.994 23.978 1.00 0.00 H new ATOM 0 H3 GLY A 1 34.847 16.469 23.421 1.00 0.00 H new ATOM 0 HA2 GLY A 1 36.724 17.169 25.525 1.00 0.00 H new ATOM 0 HA3 GLY A 1 35.648 15.832 25.880 1.00 0.00 H new ATOM 10 N SER A 2 38.269 15.483 24.362 1.00 0.00 N ATOM 11 CA SER A 2 39.294 14.747 23.570 1.00 0.00 C ATOM 12 C SER A 2 39.415 15.056 22.061 1.00 0.00 C ATOM 13 O SER A 2 40.507 14.914 21.504 1.00 0.00 O ATOM 14 CB SER A 2 39.169 13.226 23.783 1.00 0.00 C ATOM 15 OG SER A 2 38.112 12.688 23.007 1.00 0.00 O ATOM 0 H SER A 2 38.701 16.027 25.109 1.00 0.00 H new ATOM 0 HA SER A 2 40.223 15.141 23.983 1.00 0.00 H new ATOM 0 HB2 SER A 2 40.106 12.740 23.513 1.00 0.00 H new ATOM 0 HB3 SER A 2 38.993 13.017 24.838 1.00 0.00 H new ATOM 0 HG SER A 2 37.357 13.313 23.005 1.00 0.00 H new ATOM 21 N ALA A 3 38.325 15.468 21.410 1.00 0.00 N ATOM 22 CA ALA A 3 38.223 15.901 20.016 1.00 0.00 C ATOM 23 C ALA A 3 37.202 17.051 19.913 1.00 0.00 C ATOM 24 O ALA A 3 36.337 17.179 20.781 1.00 0.00 O ATOM 25 CB ALA A 3 37.816 14.705 19.151 1.00 0.00 C ATOM 0 H ALA A 3 37.421 15.511 21.881 1.00 0.00 H new ATOM 0 HA ALA A 3 39.183 16.271 19.657 1.00 0.00 H new ATOM 0 HB1 ALA A 3 37.738 15.019 18.110 1.00 0.00 H new ATOM 0 HB2 ALA A 3 38.568 13.921 19.238 1.00 0.00 H new ATOM 0 HB3 ALA A 3 36.852 14.323 19.488 1.00 0.00 H new ATOM 31 N PHE A 4 37.281 17.890 18.878 1.00 0.00 N ATOM 32 CA PHE A 4 36.548 19.161 18.803 1.00 0.00 C ATOM 33 C PHE A 4 35.052 18.995 18.458 1.00 0.00 C ATOM 34 O PHE A 4 34.659 18.071 17.734 1.00 0.00 O ATOM 35 CB PHE A 4 37.273 20.104 17.828 1.00 0.00 C ATOM 36 CG PHE A 4 38.747 20.349 18.129 1.00 0.00 C ATOM 37 CD1 PHE A 4 39.128 20.969 19.336 1.00 0.00 C ATOM 38 CD2 PHE A 4 39.738 19.958 17.204 1.00 0.00 C ATOM 39 CE1 PHE A 4 40.488 21.189 19.624 1.00 0.00 C ATOM 40 CE2 PHE A 4 41.099 20.175 17.487 1.00 0.00 C ATOM 41 CZ PHE A 4 41.472 20.789 18.699 1.00 0.00 C ATOM 0 H PHE A 4 37.861 17.707 18.059 1.00 0.00 H new ATOM 0 HA PHE A 4 36.546 19.605 19.799 1.00 0.00 H new ATOM 0 HB2 PHE A 4 37.189 19.693 16.822 1.00 0.00 H new ATOM 0 HB3 PHE A 4 36.756 21.064 17.825 1.00 0.00 H new ATOM 0 HD1 PHE A 4 38.372 21.277 20.044 1.00 0.00 H new ATOM 0 HD2 PHE A 4 39.450 19.490 16.274 1.00 0.00 H new ATOM 0 HE1 PHE A 4 40.776 21.663 20.551 1.00 0.00 H new ATOM 0 HE2 PHE A 4 41.855 19.872 16.778 1.00 0.00 H new ATOM 0 HZ PHE A 4 42.516 20.954 18.920 1.00 0.00 H new ATOM 51 N CYS A 5 34.204 19.898 18.956 1.00 0.00 N ATOM 52 CA CYS A 5 32.742 19.801 18.887 1.00 0.00 C ATOM 53 C CYS A 5 32.161 20.032 17.483 1.00 0.00 C ATOM 54 O CYS A 5 32.480 21.020 16.815 1.00 0.00 O ATOM 55 CB CYS A 5 32.103 20.772 19.893 1.00 0.00 C ATOM 56 SG CYS A 5 32.409 22.538 19.591 1.00 0.00 S ATOM 0 H CYS A 5 34.524 20.741 19.432 1.00 0.00 H new ATOM 0 HA CYS A 5 32.495 18.771 19.145 1.00 0.00 H new ATOM 0 HB2 CYS A 5 31.026 20.605 19.897 1.00 0.00 H new ATOM 0 HB3 CYS A 5 32.468 20.525 20.890 1.00 0.00 H new ATOM 61 N ASN A 6 31.233 19.160 17.085 1.00 0.00 N ATOM 62 CA ASN A 6 30.382 19.326 15.908 1.00 0.00 C ATOM 63 C ASN A 6 28.989 19.805 16.294 1.00 0.00 C ATOM 64 O ASN A 6 28.457 19.460 17.343 1.00 0.00 O ATOM 65 CB ASN A 6 30.302 17.993 15.166 1.00 0.00 C ATOM 66 CG ASN A 6 29.632 18.100 13.818 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.448 17.828 13.691 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.329 18.521 12.793 1.00 0.00 N ATOM 0 H ASN A 6 31.048 18.293 17.589 1.00 0.00 H new ATOM 0 HA ASN A 6 30.818 20.086 15.260 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.309 17.598 15.033 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.757 17.276 15.779 1.00 0.00 H new ATOM 0 HD21 ASN A 6 29.884 18.624 11.881 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.317 18.746 12.906 1.00 0.00 H new ATOM 75 N LEU A 7 28.369 20.567 15.405 1.00 0.00 N ATOM 76 CA LEU A 7 27.157 21.311 15.684 1.00 0.00 C ATOM 77 C LEU A 7 25.923 20.672 15.091 1.00 0.00 C ATOM 78 O LEU A 7 24.896 20.703 15.752 1.00 0.00 O ATOM 79 CB LEU A 7 27.376 22.723 15.187 1.00 0.00 C ATOM 80 CG LEU A 7 26.359 23.665 15.796 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.026 25.034 15.973 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.146 23.914 14.890 1.00 0.00 C ATOM 0 H LEU A 7 28.705 20.686 14.449 1.00 0.00 H new ATOM 0 HA LEU A 7 26.964 21.314 16.757 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.383 23.052 15.442 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.298 22.748 14.100 1.00 0.00 H new ATOM 0 HG LEU A 7 26.024 23.206 16.726 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.313 25.732 16.411 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.889 24.936 16.632 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.351 25.409 15.002 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.456 24.597 15.385 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.478 24.353 13.949 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.641 22.969 14.691 1.00 0.00 H new ATOM 94 N ARG A 8 26.032 20.003 13.945 1.00 0.00 N ATOM 95 CA ARG A 8 25.046 18.984 13.569 1.00 0.00 C ATOM 96 C ARG A 8 24.895 17.963 14.709 1.00 0.00 C ATOM 97 O ARG A 8 23.786 17.738 15.166 1.00 0.00 O ATOM 98 CB ARG A 8 25.430 18.367 12.211 1.00 0.00 C ATOM 99 CG ARG A 8 24.610 17.139 11.792 1.00 0.00 C ATOM 100 CD ARG A 8 23.134 17.445 11.513 1.00 0.00 C ATOM 101 NE ARG A 8 22.443 16.250 10.996 1.00 0.00 N ATOM 102 CZ ARG A 8 21.151 16.123 10.757 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.314 17.091 10.996 1.00 0.00 N ATOM 104 NH2 ARG A 8 20.669 15.005 10.291 1.00 0.00 N ATOM 0 H ARG A 8 26.781 20.143 13.267 1.00 0.00 H new ATOM 0 HA ARG A 8 24.060 19.427 13.430 1.00 0.00 H new ATOM 0 HB2 ARG A 8 25.327 19.132 11.441 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.483 18.087 12.243 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.056 16.704 10.898 1.00 0.00 H new ATOM 0 HG3 ARG A 8 24.673 16.387 12.578 1.00 0.00 H new ATOM 0 HD2 ARG A 8 22.649 17.785 12.428 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.056 18.257 10.790 1.00 0.00 H new ATOM 0 HE ARG A 8 23.025 15.435 10.802 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.652 17.975 11.377 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.321 16.966 10.802 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.292 14.218 10.108 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.669 14.917 10.110 1.00 0.00 H new ATOM 118 N ALA A 9 25.998 17.445 15.253 1.00 0.00 N ATOM 119 CA ALA A 9 26.058 16.536 16.398 1.00 0.00 C ATOM 120 C ALA A 9 25.434 17.138 17.673 1.00 0.00 C ATOM 121 O ALA A 9 24.616 16.477 18.317 1.00 0.00 O ATOM 122 CB ALA A 9 27.524 16.150 16.635 1.00 0.00 C ATOM 0 H ALA A 9 26.925 17.661 14.885 1.00 0.00 H new ATOM 0 HA ALA A 9 25.465 15.651 16.167 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.589 15.472 17.486 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.918 15.656 15.747 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.108 17.047 16.841 1.00 0.00 H new ATOM 128 N CYS A 10 25.768 18.390 18.014 1.00 0.00 N ATOM 129 CA CYS A 10 25.144 19.107 19.131 1.00 0.00 C ATOM 130 C CYS A 10 23.637 19.282 18.902 1.00 0.00 C ATOM 131 O CYS A 10 22.846 19.041 19.813 1.00 0.00 O ATOM 132 CB CYS A 10 25.755 20.501 19.275 1.00 0.00 C ATOM 133 SG CYS A 10 27.420 20.691 19.988 1.00 0.00 S ATOM 0 H CYS A 10 26.478 18.933 17.523 1.00 0.00 H new ATOM 0 HA CYS A 10 25.317 18.516 20.030 1.00 0.00 H new ATOM 0 HB2 CYS A 10 25.773 20.952 18.283 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.072 21.094 19.883 1.00 0.00 H new ATOM 138 N GLU A 11 23.227 19.681 17.691 1.00 0.00 N ATOM 139 CA GLU A 11 21.817 19.757 17.310 1.00 0.00 C ATOM 140 C GLU A 11 21.078 18.428 17.559 1.00 0.00 C ATOM 141 O GLU A 11 19.966 18.448 18.086 1.00 0.00 O ATOM 142 CB GLU A 11 21.671 20.207 15.847 1.00 0.00 C ATOM 143 CG GLU A 11 21.900 21.714 15.645 1.00 0.00 C ATOM 144 CD GLU A 11 20.586 22.498 15.501 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.708 22.341 16.376 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.412 23.261 14.509 1.00 0.00 O ATOM 0 H GLU A 11 23.868 19.960 16.948 1.00 0.00 H new ATOM 0 HA GLU A 11 21.348 20.506 17.948 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.381 19.654 15.232 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.673 19.948 15.493 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.463 22.109 16.491 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.510 21.869 14.755 1.00 0.00 H new ATOM 153 N LEU A 12 21.719 17.275 17.296 1.00 0.00 N ATOM 154 CA LEU A 12 21.116 15.947 17.501 1.00 0.00 C ATOM 155 C LEU A 12 20.896 15.624 18.983 1.00 0.00 C ATOM 156 O LEU A 12 19.980 14.866 19.315 1.00 0.00 O ATOM 157 CB LEU A 12 21.972 14.800 16.907 1.00 0.00 C ATOM 158 CG LEU A 12 22.549 14.905 15.483 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.934 13.505 15.005 1.00 0.00 C ATOM 160 CD2 LEU A 12 21.547 15.470 14.476 1.00 0.00 C ATOM 0 H LEU A 12 22.672 17.239 16.934 1.00 0.00 H new ATOM 0 HA LEU A 12 20.159 16.005 16.982 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.813 14.644 17.583 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.364 13.896 16.941 1.00 0.00 H new ATOM 0 HG LEU A 12 23.404 15.580 15.534 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.344 13.565 13.997 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.682 13.084 15.677 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.051 12.867 15.000 1.00 0.00 H new ATOM 0 HD21 LEU A 12 22.010 15.520 13.491 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.671 14.823 14.432 1.00 0.00 H new ATOM 0 HD23 LEU A 12 21.244 16.470 14.786 1.00 0.00 H new ATOM 172 N SER A 13 21.730 16.178 19.863 1.00 0.00 N ATOM 173 CA SER A 13 21.602 16.026 21.314 1.00 0.00 C ATOM 174 C SER A 13 20.567 17.001 21.891 1.00 0.00 C ATOM 175 O SER A 13 19.749 16.615 22.727 1.00 0.00 O ATOM 176 CB SER A 13 22.971 16.196 21.986 1.00 0.00 C ATOM 177 OG SER A 13 23.855 15.166 21.576 1.00 0.00 O ATOM 0 H SER A 13 22.525 16.753 19.585 1.00 0.00 H new ATOM 0 HA SER A 13 21.241 15.019 21.523 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.391 17.168 21.729 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.856 16.175 23.070 1.00 0.00 H new ATOM 0 HG SER A 13 24.724 15.289 22.011 1.00 0.00 H new ATOM 183 N CYS A 14 20.527 18.247 21.407 1.00 0.00 N ATOM 184 CA CYS A 14 19.559 19.259 21.850 1.00 0.00 C ATOM 185 C CYS A 14 18.127 19.017 21.351 1.00 0.00 C ATOM 186 O CYS A 14 17.174 19.504 21.968 1.00 0.00 O ATOM 187 CB CYS A 14 20.044 20.640 21.416 1.00 0.00 C ATOM 188 SG CYS A 14 21.615 21.131 22.168 1.00 0.00 S ATOM 0 H CYS A 14 21.170 18.585 20.691 1.00 0.00 H new ATOM 0 HA CYS A 14 19.506 19.190 22.937 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.151 20.653 20.331 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.284 21.378 21.670 1.00 0.00 H new ATOM 193 N ARG A 15 17.950 18.213 20.292 1.00 0.00 N ATOM 194 CA ARG A 15 16.642 17.791 19.777 1.00 0.00 C ATOM 195 C ARG A 15 15.798 17.105 20.853 1.00 0.00 C ATOM 196 O ARG A 15 14.574 17.236 20.848 1.00 0.00 O ATOM 197 CB ARG A 15 16.882 16.862 18.565 1.00 0.00 C ATOM 198 CG ARG A 15 15.686 16.795 17.598 1.00 0.00 C ATOM 199 CD ARG A 15 15.872 17.711 16.379 1.00 0.00 C ATOM 200 NE ARG A 15 16.133 19.109 16.771 1.00 0.00 N ATOM 201 CZ ARG A 15 17.057 19.917 16.285 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.726 19.656 15.201 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.327 21.042 16.879 1.00 0.00 N ATOM 0 H ARG A 15 18.731 17.830 19.759 1.00 0.00 H new ATOM 0 HA ARG A 15 16.073 18.667 19.466 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.761 17.208 18.020 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.105 15.858 18.925 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.551 15.767 17.261 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.777 17.079 18.128 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.700 17.344 15.773 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.979 17.670 15.756 1.00 0.00 H new ATOM 0 HE ARG A 15 15.532 19.495 17.499 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.546 18.794 14.686 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.431 20.313 14.866 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.824 21.305 17.726 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.042 21.661 16.498 1.00 0.00 H new ATOM 217 N SER A 16 16.454 16.485 21.836 1.00 0.00 N ATOM 218 CA SER A 16 15.807 15.814 22.970 1.00 0.00 C ATOM 219 C SER A 16 15.151 16.753 23.991 1.00 0.00 C ATOM 220 O SER A 16 14.322 16.307 24.788 1.00 0.00 O ATOM 221 CB SER A 16 16.815 14.937 23.704 1.00 0.00 C ATOM 222 OG SER A 16 17.077 13.758 22.969 1.00 0.00 O ATOM 0 H SER A 16 17.472 16.433 21.868 1.00 0.00 H new ATOM 0 HA SER A 16 15.004 15.226 22.524 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.742 15.490 23.858 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.430 14.679 24.691 1.00 0.00 H new ATOM 0 HG SER A 16 17.727 13.208 23.454 1.00 0.00 H new ATOM 228 N LEU A 17 15.465 18.053 23.988 1.00 0.00 N ATOM 229 CA LEU A 17 14.736 19.060 24.754 1.00 0.00 C ATOM 230 C LEU A 17 13.617 19.712 23.921 1.00 0.00 C ATOM 231 O LEU A 17 12.838 20.501 24.451 1.00 0.00 O ATOM 232 CB LEU A 17 15.750 20.139 25.139 1.00 0.00 C ATOM 233 CG LEU A 17 16.875 19.763 26.108 1.00 0.00 C ATOM 234 CD1 LEU A 17 18.019 20.758 26.284 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.277 19.578 27.491 1.00 0.00 C ATOM 0 H LEU A 17 16.241 18.436 23.447 1.00 0.00 H new ATOM 0 HA LEU A 17 14.272 18.592 25.622 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.210 20.506 24.221 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.200 20.973 25.575 1.00 0.00 H new ATOM 0 HG LEU A 17 17.310 18.872 25.656 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.741 20.360 26.998 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.510 20.922 25.325 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.625 21.704 26.656 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.065 19.310 28.195 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.806 20.507 27.811 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.531 18.784 27.461 1.00 0.00 H new ATOM 247 N GLY A 18 13.603 19.474 22.606 1.00 0.00 N ATOM 248 CA GLY A 18 13.011 20.400 21.645 1.00 0.00 C ATOM 249 C GLY A 18 13.812 21.703 21.496 1.00 0.00 C ATOM 250 O GLY A 18 13.216 22.728 21.173 1.00 0.00 O ATOM 0 H GLY A 18 14.001 18.636 22.182 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.940 19.911 20.674 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.994 20.639 21.957 1.00 0.00 H new ATOM 254 N LEU A 19 15.125 21.714 21.796 1.00 0.00 N ATOM 255 CA LEU A 19 15.962 22.926 21.682 1.00 0.00 C ATOM 256 C LEU A 19 16.664 22.989 20.321 1.00 0.00 C ATOM 257 O LEU A 19 16.640 22.045 19.526 1.00 0.00 O ATOM 258 CB LEU A 19 17.010 23.007 22.811 1.00 0.00 C ATOM 259 CG LEU A 19 16.552 23.180 24.266 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.161 24.296 25.108 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.033 23.366 24.446 1.00 0.00 C ATOM 0 H LEU A 19 15.633 20.891 22.121 1.00 0.00 H new ATOM 0 HA LEU A 19 15.291 23.780 21.775 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.609 22.097 22.765 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.675 23.839 22.578 1.00 0.00 H new ATOM 0 HG LEU A 19 16.925 22.222 24.627 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.727 24.276 26.108 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.239 24.152 25.178 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.953 25.259 24.641 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.803 23.480 25.505 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.709 24.256 23.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.511 22.494 24.054 1.00 0.00 H new ATOM 273 N LEU A 20 17.355 24.103 20.115 1.00 0.00 N ATOM 274 CA LEU A 20 18.288 24.309 19.013 1.00 0.00 C ATOM 275 C LEU A 20 19.720 24.158 19.528 1.00 0.00 C ATOM 276 O LEU A 20 20.074 24.777 20.532 1.00 0.00 O ATOM 277 CB LEU A 20 18.046 25.705 18.427 1.00 0.00 C ATOM 278 CG LEU A 20 18.647 25.875 17.024 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.765 25.202 15.972 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.763 27.353 16.671 1.00 0.00 C ATOM 0 H LEU A 20 17.280 24.914 20.729 1.00 0.00 H new ATOM 0 HA LEU A 20 18.135 23.568 18.228 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.973 25.894 18.383 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.475 26.453 19.094 1.00 0.00 H new ATOM 0 HG LEU A 20 19.634 25.412 17.031 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.209 25.335 14.986 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.683 24.138 16.193 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.773 25.653 15.987 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.191 27.456 15.674 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.774 27.811 16.691 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.408 27.851 17.396 1.00 0.00 H new ATOM 292 N GLY A 21 20.533 23.329 18.878 1.00 0.00 N ATOM 293 CA GLY A 21 21.916 23.094 19.281 1.00 0.00 C ATOM 294 C GLY A 21 22.892 24.092 18.668 1.00 0.00 C ATOM 295 O GLY A 21 22.840 24.381 17.472 1.00 0.00 O ATOM 0 H GLY A 21 20.249 22.799 18.054 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.986 23.146 20.368 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.207 22.084 18.991 1.00 0.00 H new ATOM 299 N LYS A 22 23.821 24.557 19.499 1.00 0.00 N ATOM 300 CA LYS A 22 25.049 25.288 19.175 1.00 0.00 C ATOM 301 C LYS A 22 26.223 24.652 19.924 1.00 0.00 C ATOM 302 O LYS A 22 26.018 23.923 20.893 1.00 0.00 O ATOM 303 CB LYS A 22 24.900 26.773 19.570 1.00 0.00 C ATOM 304 CG LYS A 22 23.738 27.534 18.907 1.00 0.00 C ATOM 305 CD LYS A 22 23.832 27.581 17.377 1.00 0.00 C ATOM 306 CE LYS A 22 22.662 28.361 16.757 1.00 0.00 C ATOM 307 NZ LYS A 22 22.573 28.132 15.295 1.00 0.00 N ATOM 0 H LYS A 22 23.728 24.421 20.506 1.00 0.00 H new ATOM 0 HA LYS A 22 25.235 25.235 18.102 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.775 26.830 20.651 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.830 27.288 19.329 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.797 27.063 19.191 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.714 28.553 19.293 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.774 28.045 17.085 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.841 26.565 16.982 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.729 28.058 17.232 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.788 29.426 16.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.774 28.672 14.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.455 28.444 14.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.428 27.119 15.110 1.00 0.00 H new ATOM 321 N CYS A 23 27.452 24.968 19.528 1.00 0.00 N ATOM 322 CA CYS A 23 28.626 24.768 20.398 1.00 0.00 C ATOM 323 C CYS A 23 29.161 26.106 20.937 1.00 0.00 C ATOM 324 O CYS A 23 29.284 27.077 20.185 1.00 0.00 O ATOM 325 CB CYS A 23 29.705 23.941 19.692 1.00 0.00 C ATOM 326 SG CYS A 23 31.085 23.511 20.789 1.00 0.00 S ATOM 0 H CYS A 23 27.670 25.364 18.613 1.00 0.00 H new ATOM 0 HA CYS A 23 28.308 24.191 21.266 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.259 23.027 19.301 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.086 24.501 18.838 1.00 0.00 H new ATOM 331 N ILE A 24 29.487 26.154 22.233 1.00 0.00 N ATOM 332 CA ILE A 24 30.043 27.324 22.938 1.00 0.00 C ATOM 333 C ILE A 24 31.173 26.850 23.859 1.00 0.00 C ATOM 334 O ILE A 24 30.957 25.974 24.697 1.00 0.00 O ATOM 335 CB ILE A 24 28.952 28.056 23.759 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.753 28.545 22.916 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.546 29.240 24.548 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.042 29.669 21.911 1.00 0.00 C ATOM 0 H ILE A 24 29.368 25.349 22.848 1.00 0.00 H new ATOM 0 HA ILE A 24 30.430 28.032 22.205 1.00 0.00 H new ATOM 0 HB ILE A 24 28.568 27.306 24.450 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.349 27.693 22.370 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.973 28.887 23.596 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.756 29.733 25.114 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.309 28.873 25.235 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.994 29.952 23.854 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.126 29.927 21.380 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.412 30.546 22.442 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.794 29.334 21.196 1.00 0.00 H new ATOM 350 N GLY A 25 32.372 27.419 23.734 1.00 0.00 N ATOM 351 CA GLY A 25 33.533 27.053 24.567 1.00 0.00 C ATOM 352 C GLY A 25 33.875 25.550 24.552 1.00 0.00 C ATOM 353 O GLY A 25 34.125 24.953 25.603 1.00 0.00 O ATOM 0 H GLY A 25 32.573 28.150 23.052 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.402 27.615 24.225 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.339 27.359 25.595 1.00 0.00 H new ATOM 357 N GLU A 26 33.824 24.925 23.374 1.00 0.00 N ATOM 358 CA GLU A 26 33.971 23.475 23.135 1.00 0.00 C ATOM 359 C GLU A 26 32.973 22.543 23.872 1.00 0.00 C ATOM 360 O GLU A 26 33.206 21.337 23.976 1.00 0.00 O ATOM 361 CB GLU A 26 35.451 23.061 23.252 1.00 0.00 C ATOM 362 CG GLU A 26 36.234 23.470 21.989 1.00 0.00 C ATOM 363 CD GLU A 26 35.847 22.687 20.726 1.00 0.00 C ATOM 364 OE1 GLU A 26 35.435 21.514 20.848 1.00 0.00 O ATOM 365 OE2 GLU A 26 35.946 23.250 19.609 1.00 0.00 O ATOM 0 H GLU A 26 33.671 25.440 22.507 1.00 0.00 H new ATOM 0 HA GLU A 26 33.656 23.312 22.104 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.896 23.530 24.129 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.522 21.983 23.396 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.077 24.533 21.806 1.00 0.00 H new ATOM 0 HG3 GLU A 26 37.299 23.333 22.175 1.00 0.00 H new ATOM 372 N GLU A 27 31.819 23.034 24.337 1.00 0.00 N ATOM 373 CA GLU A 27 30.709 22.197 24.814 1.00 0.00 C ATOM 374 C GLU A 27 29.371 22.573 24.170 1.00 0.00 C ATOM 375 O GLU A 27 29.070 23.752 23.961 1.00 0.00 O ATOM 376 CB GLU A 27 30.601 22.274 26.342 1.00 0.00 C ATOM 377 CG GLU A 27 31.766 21.666 27.136 1.00 0.00 C ATOM 378 CD GLU A 27 32.001 20.153 26.960 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.135 19.402 26.444 1.00 0.00 O ATOM 380 OE2 GLU A 27 33.083 19.671 27.384 1.00 0.00 O ATOM 0 H GLU A 27 31.626 24.034 24.394 1.00 0.00 H new ATOM 0 HA GLU A 27 30.932 21.172 24.516 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.503 23.322 26.626 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.681 21.774 26.646 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.680 22.188 26.855 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.598 21.865 28.195 1.00 0.00 H new ATOM 387 N CYS A 28 28.547 21.567 23.880 1.00 0.00 N ATOM 388 CA CYS A 28 27.240 21.726 23.291 1.00 0.00 C ATOM 389 C CYS A 28 26.274 22.472 24.229 1.00 0.00 C ATOM 390 O CYS A 28 26.168 22.162 25.421 1.00 0.00 O ATOM 391 CB CYS A 28 26.733 20.321 22.969 1.00 0.00 C ATOM 392 SG CYS A 28 27.533 19.436 21.594 1.00 0.00 S ATOM 0 H CYS A 28 28.789 20.592 24.058 1.00 0.00 H new ATOM 0 HA CYS A 28 27.299 22.335 22.389 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.836 19.712 23.867 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.667 20.389 22.751 1.00 0.00 H new ATOM 397 N LYS A 29 25.533 23.423 23.663 1.00 0.00 N ATOM 398 CA LYS A 29 24.529 24.267 24.312 1.00 0.00 C ATOM 399 C LYS A 29 23.240 24.225 23.507 1.00 0.00 C ATOM 400 O LYS A 29 23.252 24.350 22.285 1.00 0.00 O ATOM 401 CB LYS A 29 25.086 25.695 24.425 1.00 0.00 C ATOM 402 CG LYS A 29 24.147 26.756 25.027 1.00 0.00 C ATOM 403 CD LYS A 29 23.805 26.555 26.508 1.00 0.00 C ATOM 404 CE LYS A 29 25.034 26.688 27.419 1.00 0.00 C ATOM 405 NZ LYS A 29 24.626 26.838 28.833 1.00 0.00 N ATOM 0 H LYS A 29 25.624 23.640 22.670 1.00 0.00 H new ATOM 0 HA LYS A 29 24.305 23.905 25.315 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.992 25.660 25.029 1.00 0.00 H new ATOM 0 HB3 LYS A 29 25.380 26.026 23.429 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.607 27.737 24.906 1.00 0.00 H new ATOM 0 HG3 LYS A 29 23.220 26.766 24.454 1.00 0.00 H new ATOM 0 HD2 LYS A 29 23.055 27.287 26.807 1.00 0.00 H new ATOM 0 HD3 LYS A 29 23.361 25.569 26.644 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.670 25.809 27.310 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.627 27.550 27.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.472 26.926 29.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 24.039 27.690 28.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.080 26.003 29.127 1.00 0.00 H new ATOM 419 N CYS A 30 22.127 24.070 24.203 1.00 0.00 N ATOM 420 CA CYS A 30 20.797 24.005 23.671 1.00 0.00 C ATOM 421 C CYS A 30 20.120 25.321 24.041 1.00 0.00 C ATOM 422 O CYS A 30 20.140 25.709 25.213 1.00 0.00 O ATOM 423 CB CYS A 30 20.189 22.754 24.290 1.00 0.00 C ATOM 424 SG CYS A 30 21.163 21.225 24.147 1.00 0.00 S ATOM 0 H CYS A 30 22.141 23.982 25.219 1.00 0.00 H new ATOM 0 HA CYS A 30 20.707 23.913 22.589 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.011 22.948 25.348 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.216 22.583 23.829 1.00 0.00 H new ATOM 429 N VAL A 31 19.529 26.008 23.063 1.00 0.00 N ATOM 430 CA VAL A 31 18.762 27.241 23.288 1.00 0.00 C ATOM 431 C VAL A 31 17.289 27.076 22.891 1.00 0.00 C ATOM 432 O VAL A 31 16.986 26.316 21.966 1.00 0.00 O ATOM 433 CB VAL A 31 19.378 28.476 22.628 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.772 28.774 23.189 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.465 28.343 21.105 1.00 0.00 C ATOM 0 H VAL A 31 19.567 25.725 22.084 1.00 0.00 H new ATOM 0 HA VAL A 31 18.807 27.419 24.363 1.00 0.00 H new ATOM 0 HB VAL A 31 18.710 29.305 22.861 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.180 29.657 22.698 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.702 28.955 24.262 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.427 27.922 23.007 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.909 29.246 20.686 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.083 27.482 20.850 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.465 28.206 20.694 1.00 0.00 H new ATOM 445 N PRO A 32 16.347 27.681 23.637 1.00 0.00 N ATOM 446 CA PRO A 32 14.950 27.274 23.612 1.00 0.00 C ATOM 447 C PRO A 32 14.239 27.566 22.293 1.00 0.00 C ATOM 448 O PRO A 32 14.117 28.722 21.865 1.00 0.00 O ATOM 449 CB PRO A 32 14.270 27.882 24.840 1.00 0.00 C ATOM 450 CG PRO A 32 15.260 28.927 25.345 1.00 0.00 C ATOM 451 CD PRO A 32 16.604 28.372 24.881 1.00 0.00 C ATOM 0 HA PRO A 32 14.888 26.187 23.667 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.313 28.334 24.581 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.070 27.125 25.599 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.061 29.911 24.921 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.219 29.033 26.429 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.328 29.174 24.738 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.022 27.693 25.624 1.00 0.00 H new ATOM 459 N TYR A 33 13.767 26.473 21.690 1.00 0.00 N ATOM 460 CA TYR A 33 12.975 26.455 20.447 1.00 0.00 C ATOM 461 C TYR A 33 11.538 25.938 20.628 1.00 0.00 C ATOM 462 O TYR A 33 10.848 25.696 19.612 1.00 0.00 O ATOM 463 CB TYR A 33 13.776 25.726 19.354 1.00 0.00 C ATOM 464 CG TYR A 33 14.214 26.681 18.269 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.120 27.706 18.600 1.00 0.00 C ATOM 466 CD2 TYR A 33 13.663 26.609 16.978 1.00 0.00 C ATOM 467 CE1 TYR A 33 15.476 28.669 17.634 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.024 27.561 16.004 1.00 0.00 C ATOM 469 CZ TYR A 33 14.935 28.586 16.328 1.00 0.00 C ATOM 470 OH TYR A 33 15.293 29.488 15.376 1.00 0.00 O ATOM 471 OXT TYR A 33 11.070 25.832 21.785 1.00 0.00 O ATOM 0 H TYR A 33 13.929 25.538 22.064 1.00 0.00 H new ATOM 0 HA TYR A 33 12.816 27.484 20.124 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.650 25.249 19.797 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.166 24.933 18.920 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.542 27.755 19.593 1.00 0.00 H new ATOM 0 HD2 TYR A 33 12.963 25.824 16.733 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.158 29.466 17.889 1.00 0.00 H new ATOM 0 HE2 TYR A 33 13.603 27.505 15.011 1.00 0.00 H new ATOM 0 HH TYR A 33 14.828 29.282 14.538 1.00 0.00 H new TER 481 TYR A 33