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 ALA N :NH3+ 148:sc= 0.072 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.331 K(o=0.33,f=-1.2) USER MOD Single : A 11 SER OG : rot 93:sc= 0.104 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= 0.95 (180deg=0.799) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.111 23.642 25.031 1.00 0.00 N ATOM 2 CA ALA A 1 8.401 22.377 24.332 1.00 0.00 C ATOM 3 C ALA A 1 7.493 22.271 23.116 1.00 0.00 C ATOM 4 O ALA A 1 6.346 22.700 23.193 1.00 0.00 O ATOM 5 CB ALA A 1 8.254 21.179 25.275 1.00 0.00 C ATOM 0 H1 ALA A 1 8.264 23.517 26.052 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.742 24.388 24.675 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.122 23.914 24.860 1.00 0.00 H new ATOM 0 HA ALA A 1 9.437 22.370 23.994 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.474 20.260 24.732 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.949 21.284 26.108 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.234 21.140 25.657 1.00 0.00 H new ATOM 13 N PHE A 2 7.896 21.690 21.984 1.00 0.00 N ATOM 14 CA PHE A 2 9.100 20.892 21.702 1.00 0.00 C ATOM 15 C PHE A 2 9.980 21.553 20.618 1.00 0.00 C ATOM 16 O PHE A 2 9.479 22.331 19.801 1.00 0.00 O ATOM 17 CB PHE A 2 8.592 19.501 21.283 1.00 0.00 C ATOM 18 CG PHE A 2 9.631 18.415 21.073 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.162 17.727 22.178 1.00 0.00 C ATOM 20 CD2 PHE A 2 9.992 18.026 19.768 1.00 0.00 C ATOM 21 CE1 PHE A 2 11.039 16.644 21.978 1.00 0.00 C ATOM 22 CE2 PHE A 2 10.867 16.945 19.570 1.00 0.00 C ATOM 23 CZ PHE A 2 11.380 16.245 20.677 1.00 0.00 C ATOM 0 H PHE A 2 7.323 21.775 21.144 1.00 0.00 H new ATOM 0 HA PHE A 2 9.747 20.818 22.576 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.891 19.155 22.043 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.029 19.613 20.357 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.897 18.029 23.180 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.595 18.560 18.918 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.450 16.119 22.828 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.146 16.652 18.569 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.036 15.401 20.525 1.00 0.00 H new ATOM 33 N CYS A 3 11.285 21.255 20.590 1.00 0.00 N ATOM 34 CA CYS A 3 12.236 21.921 19.695 1.00 0.00 C ATOM 35 C CYS A 3 12.324 21.273 18.299 1.00 0.00 C ATOM 36 O CYS A 3 11.937 20.120 18.097 1.00 0.00 O ATOM 37 CB CYS A 3 13.549 22.166 20.454 1.00 0.00 C ATOM 38 SG CYS A 3 14.923 22.854 19.482 1.00 0.00 S ATOM 0 H CYS A 3 11.710 20.546 21.187 1.00 0.00 H new ATOM 0 HA CYS A 3 11.872 22.911 19.420 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.344 22.843 21.284 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.876 21.221 20.887 1.00 0.00 H new ATOM 43 N ASN A 4 12.842 22.016 17.316 1.00 0.00 N ATOM 44 CA ASN A 4 13.226 21.541 15.977 1.00 0.00 C ATOM 45 C ASN A 4 14.465 20.627 15.999 1.00 0.00 C ATOM 46 O ASN A 4 15.420 20.813 15.253 1.00 0.00 O ATOM 47 CB ASN A 4 13.350 22.730 15.000 1.00 0.00 C ATOM 48 CG ASN A 4 14.591 23.598 15.156 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.474 23.620 14.309 1.00 0.00 O ATOM 50 ND2 ASN A 4 14.708 24.375 16.206 1.00 0.00 N ATOM 0 H ASN A 4 13.015 23.014 17.435 1.00 0.00 H new ATOM 0 HA ASN A 4 12.426 20.901 15.604 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.329 22.341 13.982 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.471 23.364 15.117 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.523 24.981 16.304 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.984 24.373 16.925 1.00 0.00 H new ATOM 57 N LEU A 5 14.493 19.653 16.901 1.00 0.00 N ATOM 58 CA LEU A 5 15.703 18.946 17.313 1.00 0.00 C ATOM 59 C LEU A 5 16.292 18.093 16.184 1.00 0.00 C ATOM 60 O LEU A 5 17.491 18.182 15.922 1.00 0.00 O ATOM 61 CB LEU A 5 15.349 18.145 18.574 1.00 0.00 C ATOM 62 CG LEU A 5 15.032 19.078 19.763 1.00 0.00 C ATOM 63 CD1 LEU A 5 14.317 18.297 20.859 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.326 19.641 20.359 1.00 0.00 C ATOM 0 H LEU A 5 13.654 19.324 17.379 1.00 0.00 H new ATOM 0 HA LEU A 5 16.502 19.650 17.547 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.489 17.506 18.372 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.179 17.489 18.835 1.00 0.00 H new ATOM 0 HG LEU A 5 14.403 19.889 19.397 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.097 18.961 21.695 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.387 17.887 20.466 1.00 0.00 H new ATOM 0 HD13 LEU A 5 14.956 17.483 21.202 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.086 20.297 21.196 1.00 0.00 H new ATOM 0 HD22 LEU A 5 16.953 18.821 20.709 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.862 20.207 19.597 1.00 0.00 H new ATOM 76 N ARG A 6 15.436 17.393 15.428 1.00 0.00 N ATOM 77 CA ARG A 6 15.801 16.683 14.188 1.00 0.00 C ATOM 78 C ARG A 6 16.327 17.604 13.077 1.00 0.00 C ATOM 79 O ARG A 6 16.987 17.110 12.162 1.00 0.00 O ATOM 80 CB ARG A 6 14.582 15.907 13.659 1.00 0.00 C ATOM 81 CG ARG A 6 14.094 14.761 14.558 1.00 0.00 C ATOM 82 CD ARG A 6 15.075 13.582 14.612 1.00 0.00 C ATOM 83 NE ARG A 6 14.496 12.431 15.327 1.00 0.00 N ATOM 84 CZ ARG A 6 13.628 11.553 14.857 1.00 0.00 C ATOM 85 NH1 ARG A 6 13.106 11.635 13.665 1.00 0.00 N ATOM 86 NH2 ARG A 6 13.254 10.562 15.607 1.00 0.00 N ATOM 0 H ARG A 6 14.448 17.301 15.664 1.00 0.00 H new ATOM 0 HA ARG A 6 16.616 16.009 14.452 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.760 16.608 13.514 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.829 15.498 12.679 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.935 15.141 15.567 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.129 14.407 14.195 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.344 13.284 13.599 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.994 13.894 15.107 1.00 0.00 H new ATOM 0 HE ARG A 6 14.799 12.297 16.292 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.364 12.404 13.047 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.440 10.930 13.350 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.630 10.466 16.550 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.584 9.879 15.253 1.00 0.00 H new ATOM 100 N ARG A 7 16.046 18.914 13.124 1.00 0.00 N ATOM 101 CA ARG A 7 16.536 19.899 12.145 1.00 0.00 C ATOM 102 C ARG A 7 17.828 20.580 12.633 1.00 0.00 C ATOM 103 O ARG A 7 18.797 20.619 11.877 1.00 0.00 O ATOM 104 CB ARG A 7 15.398 20.884 11.799 1.00 0.00 C ATOM 105 CG ARG A 7 14.226 20.207 11.051 1.00 0.00 C ATOM 106 CD ARG A 7 12.873 20.912 11.252 1.00 0.00 C ATOM 107 NE ARG A 7 12.849 22.297 10.745 1.00 0.00 N ATOM 108 CZ ARG A 7 12.121 23.299 11.216 1.00 0.00 C ATOM 109 NH1 ARG A 7 11.310 23.188 12.230 1.00 0.00 N ATOM 110 NH2 ARG A 7 12.195 24.471 10.670 1.00 0.00 N ATOM 0 H ARG A 7 15.464 19.326 13.853 1.00 0.00 H new ATOM 0 HA ARG A 7 16.818 19.397 11.220 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.024 21.337 12.717 1.00 0.00 H new ATOM 0 HB3 ARG A 7 15.797 21.692 11.185 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.455 20.177 9.986 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.141 19.174 11.387 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.095 20.337 10.751 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.630 20.918 12.315 1.00 0.00 H new ATOM 0 HE ARG A 7 13.455 22.505 9.951 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.210 22.292 12.707 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.776 23.997 12.547 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.815 24.625 9.875 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.633 25.240 11.035 1.00 0.00 H new ATOM 124 N CYS A 8 17.879 21.023 13.894 1.00 0.00 N ATOM 125 CA CYS A 8 19.013 21.756 14.470 1.00 0.00 C ATOM 126 C CYS A 8 20.216 20.868 14.840 1.00 0.00 C ATOM 127 O CYS A 8 21.321 21.134 14.369 1.00 0.00 O ATOM 128 CB CYS A 8 18.553 22.595 15.675 1.00 0.00 C ATOM 129 SG CYS A 8 19.918 23.474 16.502 1.00 0.00 S ATOM 0 H CYS A 8 17.117 20.879 14.557 1.00 0.00 H new ATOM 0 HA CYS A 8 19.375 22.418 13.683 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.811 23.321 15.342 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.060 21.943 16.396 1.00 0.00 H new ATOM 134 N GLU A 9 20.045 19.811 15.652 1.00 0.00 N ATOM 135 CA GLU A 9 21.198 19.036 16.167 1.00 0.00 C ATOM 136 C GLU A 9 22.075 18.452 15.042 1.00 0.00 C ATOM 137 O GLU A 9 23.303 18.443 15.148 1.00 0.00 O ATOM 138 CB GLU A 9 20.706 17.899 17.081 1.00 0.00 C ATOM 139 CG GLU A 9 20.271 18.380 18.476 1.00 0.00 C ATOM 140 CD GLU A 9 21.403 18.210 19.498 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.390 18.971 19.478 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.345 17.248 20.317 1.00 0.00 O ATOM 0 H GLU A 9 19.135 19.473 15.965 1.00 0.00 H new ATOM 0 HA GLU A 9 21.817 19.732 16.733 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.867 17.394 16.601 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.501 17.162 17.191 1.00 0.00 H new ATOM 0 HG2 GLU A 9 19.976 19.428 18.427 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.396 17.817 18.801 1.00 0.00 H new ATOM 149 N LEU A 10 21.464 18.034 13.927 1.00 0.00 N ATOM 150 CA LEU A 10 22.166 17.416 12.796 1.00 0.00 C ATOM 151 C LEU A 10 22.973 18.427 11.968 1.00 0.00 C ATOM 152 O LEU A 10 24.011 18.064 11.417 1.00 0.00 O ATOM 153 CB LEU A 10 21.160 16.653 11.916 1.00 0.00 C ATOM 154 CG LEU A 10 20.368 15.548 12.642 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.514 14.798 11.623 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.274 14.539 13.351 1.00 0.00 C ATOM 0 H LEU A 10 20.458 18.116 13.783 1.00 0.00 H new ATOM 0 HA LEU A 10 22.894 16.715 13.205 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.454 17.368 11.494 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.698 16.205 11.080 1.00 0.00 H new ATOM 0 HG LEU A 10 19.755 16.035 13.400 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.950 14.014 12.128 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.823 15.493 11.146 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.159 14.351 10.866 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.662 13.784 13.845 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.924 14.058 12.620 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.882 15.055 14.094 1.00 0.00 H new ATOM 168 N SER A 11 22.559 19.696 11.951 1.00 0.00 N ATOM 169 CA SER A 11 23.298 20.815 11.343 1.00 0.00 C ATOM 170 C SER A 11 24.528 21.249 12.158 1.00 0.00 C ATOM 171 O SER A 11 25.279 22.123 11.714 1.00 0.00 O ATOM 172 CB SER A 11 22.345 22.006 11.180 1.00 0.00 C ATOM 173 OG SER A 11 21.328 21.700 10.243 1.00 0.00 O ATOM 0 H SER A 11 21.676 19.986 12.371 1.00 0.00 H new ATOM 0 HA SER A 11 23.671 20.471 10.378 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.898 22.257 12.142 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.902 22.883 10.849 1.00 0.00 H new ATOM 0 HG SER A 11 20.544 21.349 10.714 1.00 0.00 H new ATOM 179 N CYS A 12 24.720 20.666 13.349 1.00 0.00 N ATOM 180 CA CYS A 12 25.700 21.090 14.349 1.00 0.00 C ATOM 181 C CYS A 12 26.639 19.957 14.811 1.00 0.00 C ATOM 182 O CYS A 12 27.849 20.166 14.944 1.00 0.00 O ATOM 183 CB CYS A 12 24.906 21.739 15.494 1.00 0.00 C ATOM 184 SG CYS A 12 24.202 23.336 14.997 1.00 0.00 S ATOM 0 H CYS A 12 24.176 19.857 13.650 1.00 0.00 H new ATOM 0 HA CYS A 12 26.393 21.812 13.916 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.105 21.069 15.807 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.559 21.881 16.356 1.00 0.00 H new ATOM 189 N ARG A 13 26.145 18.722 14.980 1.00 0.00 N ATOM 190 CA ARG A 13 26.986 17.575 15.378 1.00 0.00 C ATOM 191 C ARG A 13 27.948 17.094 14.275 1.00 0.00 C ATOM 192 O ARG A 13 28.935 16.423 14.578 1.00 0.00 O ATOM 193 CB ARG A 13 26.098 16.448 15.937 1.00 0.00 C ATOM 194 CG ARG A 13 26.836 15.540 16.938 1.00 0.00 C ATOM 195 CD ARG A 13 27.172 16.195 18.292 1.00 0.00 C ATOM 196 NE ARG A 13 26.081 16.038 19.271 1.00 0.00 N ATOM 197 CZ ARG A 13 25.013 16.791 19.444 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.814 17.917 18.830 1.00 0.00 N ATOM 199 NH2 ARG A 13 24.100 16.401 20.276 1.00 0.00 N ATOM 0 H ARG A 13 25.161 18.487 14.847 1.00 0.00 H new ATOM 0 HA ARG A 13 27.651 17.916 16.171 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.228 16.887 16.426 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.727 15.842 15.111 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.225 14.656 17.121 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.763 15.197 16.478 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.084 15.752 18.692 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.373 17.256 18.141 1.00 0.00 H new ATOM 0 HE ARG A 13 26.164 15.239 19.899 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.507 18.266 18.168 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.965 18.452 19.009 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.214 15.524 20.784 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.267 16.971 20.423 1.00 0.00 H new ATOM 213 N SER A 14 27.771 17.556 13.036 1.00 0.00 N ATOM 214 CA SER A 14 28.723 17.399 11.921 1.00 0.00 C ATOM 215 C SER A 14 30.127 17.971 12.194 1.00 0.00 C ATOM 216 O SER A 14 31.104 17.504 11.605 1.00 0.00 O ATOM 217 CB SER A 14 28.139 18.087 10.684 1.00 0.00 C ATOM 218 OG SER A 14 27.897 19.451 10.975 1.00 0.00 O ATOM 0 H SER A 14 26.932 18.069 12.766 1.00 0.00 H new ATOM 0 HA SER A 14 28.857 16.327 11.776 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.830 18.000 9.845 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.212 17.597 10.386 1.00 0.00 H new ATOM 0 HG SER A 14 27.525 19.893 10.184 1.00 0.00 H new ATOM 224 N LEU A 15 30.236 18.938 13.116 1.00 0.00 N ATOM 225 CA LEU A 15 31.489 19.493 13.661 1.00 0.00 C ATOM 226 C LEU A 15 31.740 19.083 15.125 1.00 0.00 C ATOM 227 O LEU A 15 32.772 19.421 15.714 1.00 0.00 O ATOM 228 CB LEU A 15 31.400 21.025 13.589 1.00 0.00 C ATOM 229 CG LEU A 15 31.354 21.629 12.184 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.036 23.118 12.276 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.694 21.443 11.474 1.00 0.00 C ATOM 0 H LEU A 15 29.412 19.379 13.525 1.00 0.00 H new ATOM 0 HA LEU A 15 32.315 19.099 13.069 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.508 21.343 14.129 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.258 21.444 14.115 1.00 0.00 H new ATOM 0 HG LEU A 15 30.578 21.119 11.613 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.004 23.546 11.274 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.069 23.254 12.760 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.808 23.619 12.860 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.641 21.879 10.476 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.480 21.937 12.045 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.919 20.379 11.393 1.00 0.00 H new ATOM 243 N GLY A 16 30.776 18.400 15.740 1.00 0.00 N ATOM 244 CA GLY A 16 30.743 18.123 17.174 1.00 0.00 C ATOM 245 C GLY A 16 30.219 19.275 18.033 1.00 0.00 C ATOM 246 O GLY A 16 30.530 19.312 19.227 1.00 0.00 O ATOM 0 H GLY A 16 29.975 18.014 15.241 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.120 17.246 17.347 1.00 0.00 H new ATOM 0 HA3 GLY A 16 31.750 17.869 17.505 1.00 0.00 H new ATOM 250 N LEU A 17 29.443 20.205 17.459 1.00 0.00 N ATOM 251 CA LEU A 17 28.751 21.243 18.229 1.00 0.00 C ATOM 252 C LEU A 17 27.460 20.673 18.835 1.00 0.00 C ATOM 253 O LEU A 17 26.814 19.806 18.237 1.00 0.00 O ATOM 254 CB LEU A 17 28.441 22.518 17.408 1.00 0.00 C ATOM 255 CG LEU A 17 29.347 22.952 16.245 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.908 24.336 15.762 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.846 23.002 16.541 1.00 0.00 C ATOM 0 H LEU A 17 29.279 20.257 16.454 1.00 0.00 H new ATOM 0 HA LEU A 17 29.433 21.549 19.022 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.436 22.400 17.003 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.405 23.350 18.112 1.00 0.00 H new ATOM 0 HG LEU A 17 29.223 22.174 15.491 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.546 24.652 14.936 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.872 24.292 15.425 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.993 25.051 16.580 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.383 23.321 15.648 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.034 23.709 17.349 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.191 22.012 16.838 1.00 0.00 H new ATOM 269 N LEU A 18 27.063 21.196 19.992 1.00 0.00 N ATOM 270 CA LEU A 18 25.779 20.941 20.642 1.00 0.00 C ATOM 271 C LEU A 18 24.784 22.033 20.259 1.00 0.00 C ATOM 272 O LEU A 18 25.145 23.211 20.224 1.00 0.00 O ATOM 273 CB LEU A 18 25.964 20.889 22.165 1.00 0.00 C ATOM 274 CG LEU A 18 26.428 19.521 22.681 1.00 0.00 C ATOM 275 CD1 LEU A 18 27.809 19.087 22.180 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.489 19.564 24.210 1.00 0.00 C ATOM 0 H LEU A 18 27.651 21.836 20.525 1.00 0.00 H new ATOM 0 HA LEU A 18 25.389 19.979 20.309 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.691 21.645 22.460 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.021 21.149 22.646 1.00 0.00 H new ATOM 0 HG LEU A 18 25.704 18.800 22.301 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.056 18.110 22.594 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.799 19.028 21.092 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.556 19.815 22.497 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.818 18.596 24.588 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.193 20.335 24.525 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.500 19.792 24.607 1.00 0.00 H new ATOM 288 N GLY A 19 23.537 21.639 20.009 1.00 0.00 N ATOM 289 CA GLY A 19 22.438 22.557 19.695 1.00 0.00 C ATOM 290 C GLY A 19 21.659 22.990 20.941 1.00 0.00 C ATOM 291 O GLY A 19 21.304 22.151 21.774 1.00 0.00 O ATOM 0 H GLY A 19 23.255 20.659 20.018 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.838 23.440 19.196 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.756 22.076 18.994 1.00 0.00 H new ATOM 295 N LYS A 20 21.396 24.295 21.075 1.00 0.00 N ATOM 296 CA LYS A 20 20.655 24.925 22.181 1.00 0.00 C ATOM 297 C LYS A 20 19.455 25.695 21.613 1.00 0.00 C ATOM 298 O LYS A 20 19.610 26.546 20.733 1.00 0.00 O ATOM 299 CB LYS A 20 21.566 25.852 23.019 1.00 0.00 C ATOM 300 CG LYS A 20 22.697 25.158 23.808 1.00 0.00 C ATOM 301 CD LYS A 20 23.987 24.948 22.994 1.00 0.00 C ATOM 302 CE LYS A 20 25.159 24.352 23.788 1.00 0.00 C ATOM 303 NZ LYS A 20 25.626 25.230 24.888 1.00 0.00 N ATOM 0 H LYS A 20 21.708 24.976 20.383 1.00 0.00 H new ATOM 0 HA LYS A 20 20.295 24.145 22.852 1.00 0.00 H new ATOM 0 HB2 LYS A 20 22.015 26.588 22.351 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.942 26.401 23.724 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.929 25.753 24.691 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.340 24.190 24.161 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.766 24.292 22.152 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.298 25.907 22.578 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.857 23.390 24.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.989 24.159 23.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.550 24.897 25.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.717 26.205 24.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.939 25.205 25.668 1.00 0.00 H new ATOM 317 N CYS A 21 18.251 25.383 22.085 1.00 0.00 N ATOM 318 CA CYS A 21 17.013 25.810 21.430 1.00 0.00 C ATOM 319 C CYS A 21 16.429 27.154 21.901 1.00 0.00 C ATOM 320 O CYS A 21 16.440 27.497 23.086 1.00 0.00 O ATOM 321 CB CYS A 21 15.964 24.702 21.585 1.00 0.00 C ATOM 322 SG CYS A 21 16.410 23.126 20.830 1.00 0.00 S ATOM 0 H CYS A 21 18.104 24.829 22.929 1.00 0.00 H new ATOM 0 HA CYS A 21 17.279 25.982 20.387 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.781 24.541 22.647 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.026 25.045 21.148 1.00 0.00 H new ATOM 327 N ILE A 22 15.788 27.849 20.962 1.00 0.00 N ATOM 328 CA ILE A 22 14.732 28.849 21.214 1.00 0.00 C ATOM 329 C ILE A 22 13.349 28.209 20.990 1.00 0.00 C ATOM 330 O ILE A 22 12.384 28.544 21.682 1.00 0.00 O ATOM 331 CB ILE A 22 14.984 30.123 20.375 1.00 0.00 C ATOM 332 CG1 ILE A 22 16.379 30.715 20.708 1.00 0.00 C ATOM 333 CG2 ILE A 22 13.883 31.165 20.631 1.00 0.00 C ATOM 334 CD1 ILE A 22 16.779 31.901 19.823 1.00 0.00 C ATOM 0 H ILE A 22 15.991 27.733 19.969 1.00 0.00 H new ATOM 0 HA ILE A 22 14.756 29.175 22.254 1.00 0.00 H new ATOM 0 HB ILE A 22 14.961 29.854 19.319 1.00 0.00 H new ATOM 0 HG12 ILE A 22 16.388 31.033 21.750 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.129 29.930 20.608 1.00 0.00 H new ATOM 0 HG21 ILE A 22 14.078 32.055 20.032 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.915 30.747 20.356 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.875 31.434 21.687 1.00 0.00 H new ATOM 0 HD11 ILE A 22 17.766 32.258 20.118 1.00 0.00 H new ATOM 0 HD12 ILE A 22 16.804 31.585 18.780 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.052 32.704 19.941 1.00 0.00 H new ATOM 346 N GLY A 23 13.285 27.215 20.099 1.00 0.00 N ATOM 347 CA GLY A 23 12.141 26.332 19.869 1.00 0.00 C ATOM 348 C GLY A 23 12.122 25.901 18.411 1.00 0.00 C ATOM 349 O GLY A 23 12.600 24.823 18.053 1.00 0.00 O ATOM 0 H GLY A 23 14.071 26.994 19.488 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.206 25.458 20.517 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.214 26.847 20.120 1.00 0.00 H new ATOM 353 N GLU A 24 11.666 26.807 17.557 1.00 0.00 N ATOM 354 CA GLU A 24 11.728 26.712 16.100 1.00 0.00 C ATOM 355 C GLU A 24 13.057 27.283 15.571 1.00 0.00 C ATOM 356 O GLU A 24 13.569 26.813 14.555 1.00 0.00 O ATOM 357 CB GLU A 24 10.487 27.440 15.568 1.00 0.00 C ATOM 358 CG GLU A 24 10.498 27.751 14.074 1.00 0.00 C ATOM 359 CD GLU A 24 10.661 26.521 13.173 1.00 0.00 C ATOM 360 OE1 GLU A 24 10.081 25.440 13.460 1.00 0.00 O ATOM 361 OE2 GLU A 24 11.341 26.627 12.131 1.00 0.00 O ATOM 0 H GLU A 24 11.222 27.669 17.873 1.00 0.00 H new ATOM 0 HA GLU A 24 11.715 25.679 15.752 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.609 26.833 15.789 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.374 28.376 16.115 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.568 28.257 13.814 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.309 28.449 13.866 1.00 0.00 H new ATOM 368 N GLU A 25 13.668 28.224 16.298 1.00 0.00 N ATOM 369 CA GLU A 25 15.059 28.649 16.104 1.00 0.00 C ATOM 370 C GLU A 25 16.016 28.074 17.160 1.00 0.00 C ATOM 371 O GLU A 25 15.608 27.476 18.161 1.00 0.00 O ATOM 372 CB GLU A 25 15.160 30.177 15.944 1.00 0.00 C ATOM 373 CG GLU A 25 14.678 30.645 14.561 1.00 0.00 C ATOM 374 CD GLU A 25 15.422 29.965 13.395 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.674 29.845 13.440 1.00 0.00 O ATOM 376 OE2 GLU A 25 14.761 29.509 12.434 1.00 0.00 O ATOM 0 H GLU A 25 13.199 28.723 17.054 1.00 0.00 H new ATOM 0 HA GLU A 25 15.400 28.217 15.163 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.566 30.663 16.718 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.194 30.489 16.092 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.611 30.444 14.469 1.00 0.00 H new ATOM 0 HG3 GLU A 25 14.807 31.725 14.485 1.00 0.00 H new ATOM 383 N CYS A 26 17.314 28.199 16.882 1.00 0.00 N ATOM 384 CA CYS A 26 18.401 27.504 17.572 1.00 0.00 C ATOM 385 C CYS A 26 19.694 28.346 17.555 1.00 0.00 C ATOM 386 O CYS A 26 19.839 29.241 16.714 1.00 0.00 O ATOM 387 CB CYS A 26 18.617 26.166 16.837 1.00 0.00 C ATOM 388 SG CYS A 26 19.079 24.745 17.858 1.00 0.00 S ATOM 0 H CYS A 26 17.650 28.812 16.140 1.00 0.00 H new ATOM 0 HA CYS A 26 18.145 27.337 18.618 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.699 25.918 16.304 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.393 26.312 16.085 1.00 0.00 H new ATOM 393 N LYS A 27 20.650 28.015 18.428 1.00 0.00 N ATOM 394 CA LYS A 27 22.091 28.331 18.346 1.00 0.00 C ATOM 395 C LYS A 27 22.905 27.049 18.587 1.00 0.00 C ATOM 396 O LYS A 27 22.354 26.073 19.096 1.00 0.00 O ATOM 397 CB LYS A 27 22.473 29.407 19.382 1.00 0.00 C ATOM 398 CG LYS A 27 21.892 30.811 19.145 1.00 0.00 C ATOM 399 CD LYS A 27 22.324 31.419 17.804 1.00 0.00 C ATOM 400 CE LYS A 27 21.962 32.910 17.771 1.00 0.00 C ATOM 401 NZ LYS A 27 22.176 33.512 16.434 1.00 0.00 N ATOM 0 H LYS A 27 20.429 27.483 19.270 1.00 0.00 H new ATOM 0 HA LYS A 27 22.313 28.723 17.354 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.153 29.065 20.366 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.560 29.486 19.410 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.804 30.759 19.180 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.206 31.470 19.955 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.398 31.293 17.666 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.833 30.897 16.982 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.918 33.035 18.060 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.563 33.444 18.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.918 34.519 16.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.177 33.418 16.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.584 33.022 15.734 1.00 0.00 H new ATOM 415 N CYS A 28 24.196 27.035 18.249 1.00 0.00 N ATOM 416 CA CYS A 28 25.082 25.907 18.536 1.00 0.00 C ATOM 417 C CYS A 28 26.502 26.367 18.842 1.00 0.00 C ATOM 418 O CYS A 28 26.968 27.373 18.305 1.00 0.00 O ATOM 419 CB CYS A 28 25.176 24.930 17.360 1.00 0.00 C ATOM 420 SG CYS A 28 23.632 24.221 16.730 1.00 0.00 S ATOM 0 H CYS A 28 24.657 27.807 17.768 1.00 0.00 H new ATOM 0 HA CYS A 28 24.642 25.413 19.402 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.670 25.444 16.536 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.826 24.107 17.658 1.00 0.00 H new ATOM 425 N VAL A 29 27.202 25.583 19.657 1.00 0.00 N ATOM 426 CA VAL A 29 28.589 25.819 20.083 1.00 0.00 C ATOM 427 C VAL A 29 29.273 24.487 20.442 1.00 0.00 C ATOM 428 O VAL A 29 28.564 23.520 20.736 1.00 0.00 O ATOM 429 CB VAL A 29 28.625 26.771 21.293 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.319 28.229 20.940 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.712 26.341 22.446 1.00 0.00 C ATOM 0 H VAL A 29 26.809 24.731 20.057 1.00 0.00 H new ATOM 0 HA VAL A 29 29.129 26.281 19.256 1.00 0.00 H new ATOM 0 HB VAL A 29 29.661 26.703 21.626 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.363 28.839 21.842 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.054 28.591 20.221 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.322 28.296 20.505 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.792 27.060 23.261 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.680 26.301 22.097 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.014 25.356 22.801 1.00 0.00 H new ATOM 441 N PRO A 30 30.619 24.378 20.431 1.00 0.00 N ATOM 442 CA PRO A 30 31.309 23.122 20.756 1.00 0.00 C ATOM 443 C PRO A 30 30.985 22.565 22.157 1.00 0.00 C ATOM 444 O PRO A 30 30.976 21.340 22.324 1.00 0.00 O ATOM 445 CB PRO A 30 32.804 23.391 20.546 1.00 0.00 C ATOM 446 CG PRO A 30 32.930 24.914 20.558 1.00 0.00 C ATOM 447 CD PRO A 30 31.581 25.394 20.025 1.00 0.00 C ATOM 0 HA PRO A 30 30.957 22.325 20.100 1.00 0.00 H new ATOM 0 HB2 PRO A 30 33.403 22.938 21.336 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.153 22.972 19.602 1.00 0.00 H new ATOM 0 HG2 PRO A 30 33.121 25.292 21.562 1.00 0.00 H new ATOM 0 HG3 PRO A 30 33.753 25.253 19.928 1.00 0.00 H new ATOM 0 HD2 PRO A 30 31.320 26.369 20.437 1.00 0.00 H new ATOM 0 HD3 PRO A 30 31.603 25.502 18.941 1.00 0.00 H new ATOM 455 N TYR A 31 30.672 23.425 23.137 1.00 0.00 N ATOM 456 CA TYR A 31 30.076 23.063 24.424 1.00 0.00 C ATOM 457 C TYR A 31 29.300 24.198 25.103 1.00 0.00 C ATOM 458 O TYR A 31 29.859 25.309 25.262 1.00 0.00 O ATOM 459 CB TYR A 31 31.180 22.536 25.351 1.00 0.00 C ATOM 460 CG TYR A 31 30.596 21.586 26.358 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.053 20.378 25.890 1.00 0.00 C ATOM 462 CD2 TYR A 31 30.497 21.943 27.711 1.00 0.00 C ATOM 463 CE1 TYR A 31 29.426 19.493 26.784 1.00 0.00 C ATOM 464 CE2 TYR A 31 29.867 21.062 28.610 1.00 0.00 C ATOM 465 CZ TYR A 31 29.348 19.836 28.153 1.00 0.00 C ATOM 466 OH TYR A 31 28.759 19.006 29.052 1.00 0.00 O ATOM 467 OXT TYR A 31 28.144 23.977 25.530 1.00 0.00 O ATOM 0 H TYR A 31 30.834 24.428 23.048 1.00 0.00 H new ATOM 0 HA TYR A 31 29.333 22.291 24.223 1.00 0.00 H new ATOM 0 HB2 TYR A 31 31.948 22.031 24.765 1.00 0.00 H new ATOM 0 HB3 TYR A 31 31.665 23.368 25.862 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.117 20.129 24.841 1.00 0.00 H new ATOM 0 HD2 TYR A 31 30.899 22.883 28.059 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.009 18.562 26.429 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.782 21.327 29.653 1.00 0.00 H new ATOM 0 HH TYR A 31 28.800 19.408 29.945 1.00 0.00 H new TER 477 TYR A 31