USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 247 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= 0.957 (180deg=0.253) USER MOD Single : A 2 SER OG : rot 87:sc= 1.29 USER MOD Single : A 6 ASN : amide:sc= 0.0842 K(o=0.084,f=-4.1!) USER MOD Single : A 13 SER OG : rot 72:sc= 0.0374 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+ -178:sc= 0 (180deg=-0.00683) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.254 16.522 27.391 1.00 0.00 N ATOM 2 CA GLY A 1 11.118 16.907 28.804 1.00 0.00 C ATOM 3 C GLY A 1 10.561 18.309 28.967 1.00 0.00 C ATOM 4 O GLY A 1 9.522 18.625 28.384 1.00 0.00 O ATOM 0 H1 GLY A 1 11.019 15.515 27.281 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.607 17.094 26.812 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.233 16.685 27.079 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.464 16.197 29.310 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.092 16.846 29.290 1.00 0.00 H new ATOM 10 N SER A 2 11.225 19.135 29.782 1.00 0.00 N ATOM 11 CA SER A 2 10.830 20.517 30.126 1.00 0.00 C ATOM 12 C SER A 2 10.647 21.431 28.903 1.00 0.00 C ATOM 13 O SER A 2 11.414 21.353 27.944 1.00 0.00 O ATOM 14 CB SER A 2 11.895 21.149 31.031 1.00 0.00 C ATOM 15 OG SER A 2 12.043 20.457 32.258 1.00 0.00 O ATOM 0 H SER A 2 12.090 18.853 30.243 1.00 0.00 H new ATOM 0 HA SER A 2 9.866 20.435 30.627 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.851 21.162 30.507 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.627 22.186 31.232 1.00 0.00 H new ATOM 0 HG SER A 2 12.688 19.728 32.146 1.00 0.00 H new ATOM 21 N ALA A 3 9.673 22.348 28.952 1.00 0.00 N ATOM 22 CA ALA A 3 9.264 23.171 27.806 1.00 0.00 C ATOM 23 C ALA A 3 10.300 24.218 27.330 1.00 0.00 C ATOM 24 O ALA A 3 10.253 24.633 26.167 1.00 0.00 O ATOM 25 CB ALA A 3 7.909 23.809 28.129 1.00 0.00 C ATOM 0 H ALA A 3 9.140 22.542 29.799 1.00 0.00 H new ATOM 0 HA ALA A 3 9.185 22.503 26.948 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.587 24.425 27.289 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.172 23.026 28.308 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.002 24.430 29.020 1.00 0.00 H new ATOM 31 N PHE A 4 11.295 24.587 28.151 1.00 0.00 N ATOM 32 CA PHE A 4 12.448 25.374 27.679 1.00 0.00 C ATOM 33 C PHE A 4 13.217 24.648 26.554 1.00 0.00 C ATOM 34 O PHE A 4 13.791 25.300 25.684 1.00 0.00 O ATOM 35 CB PHE A 4 13.378 25.772 28.841 1.00 0.00 C ATOM 36 CG PHE A 4 14.352 24.704 29.311 1.00 0.00 C ATOM 37 CD1 PHE A 4 15.589 24.545 28.658 1.00 0.00 C ATOM 38 CD2 PHE A 4 14.034 23.872 30.403 1.00 0.00 C ATOM 39 CE1 PHE A 4 16.485 23.547 29.076 1.00 0.00 C ATOM 40 CE2 PHE A 4 14.936 22.882 30.830 1.00 0.00 C ATOM 41 CZ PHE A 4 16.158 22.713 30.162 1.00 0.00 C ATOM 0 H PHE A 4 11.326 24.354 29.144 1.00 0.00 H new ATOM 0 HA PHE A 4 12.053 26.296 27.252 1.00 0.00 H new ATOM 0 HB2 PHE A 4 13.950 26.649 28.538 1.00 0.00 H new ATOM 0 HB3 PHE A 4 12.761 26.071 29.688 1.00 0.00 H new ATOM 0 HD1 PHE A 4 15.850 25.192 27.834 1.00 0.00 H new ATOM 0 HD2 PHE A 4 13.091 23.996 30.915 1.00 0.00 H new ATOM 0 HE1 PHE A 4 17.427 23.419 28.563 1.00 0.00 H new ATOM 0 HE2 PHE A 4 14.688 22.252 31.672 1.00 0.00 H new ATOM 0 HZ PHE A 4 16.847 21.944 30.480 1.00 0.00 H new ATOM 51 N CYS A 5 13.139 23.312 26.501 1.00 0.00 N ATOM 52 CA CYS A 5 13.531 22.515 25.348 1.00 0.00 C ATOM 53 C CYS A 5 12.319 22.235 24.444 1.00 0.00 C ATOM 54 O CYS A 5 11.361 21.560 24.835 1.00 0.00 O ATOM 55 CB CYS A 5 14.194 21.224 25.836 1.00 0.00 C ATOM 56 SG CYS A 5 14.682 20.057 24.531 1.00 0.00 S ATOM 0 H CYS A 5 12.793 22.750 27.279 1.00 0.00 H new ATOM 0 HA CYS A 5 14.252 23.066 24.744 1.00 0.00 H new ATOM 0 HB2 CYS A 5 15.080 21.487 26.415 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.508 20.717 26.515 1.00 0.00 H new ATOM 61 N ASN A 6 12.392 22.699 23.196 1.00 0.00 N ATOM 62 CA ASN A 6 11.560 22.232 22.086 1.00 0.00 C ATOM 63 C ASN A 6 12.457 22.148 20.849 1.00 0.00 C ATOM 64 O ASN A 6 12.997 23.173 20.415 1.00 0.00 O ATOM 65 CB ASN A 6 10.372 23.199 21.891 1.00 0.00 C ATOM 66 CG ASN A 6 9.326 22.721 20.895 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.586 21.942 19.987 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.117 23.216 21.021 1.00 0.00 N ATOM 0 H ASN A 6 13.049 23.430 22.922 1.00 0.00 H new ATOM 0 HA ASN A 6 11.134 21.248 22.281 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.890 23.361 22.855 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.756 24.164 21.560 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.386 22.952 20.360 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.908 23.864 21.780 1.00 0.00 H new ATOM 75 N LEU A 7 12.627 20.956 20.268 1.00 0.00 N ATOM 76 CA LEU A 7 13.461 20.778 19.074 1.00 0.00 C ATOM 77 C LEU A 7 13.032 21.738 17.970 1.00 0.00 C ATOM 78 O LEU A 7 13.887 22.361 17.358 1.00 0.00 O ATOM 79 CB LEU A 7 13.433 19.311 18.605 1.00 0.00 C ATOM 80 CG LEU A 7 14.342 19.077 17.378 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.901 17.653 17.425 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.615 19.214 16.039 1.00 0.00 C ATOM 0 H LEU A 7 12.196 20.096 20.607 1.00 0.00 H new ATOM 0 HA LEU A 7 14.493 21.017 19.329 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.753 18.663 19.421 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.410 19.029 18.357 1.00 0.00 H new ATOM 0 HG LEU A 7 15.117 19.842 17.434 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.543 17.485 16.560 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.481 17.520 18.338 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.078 16.938 17.410 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.317 19.036 15.224 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.807 18.484 15.988 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.203 20.219 15.950 1.00 0.00 H new ATOM 94 N ARG A 8 11.728 21.956 17.800 1.00 0.00 N ATOM 95 CA ARG A 8 11.150 22.806 16.757 1.00 0.00 C ATOM 96 C ARG A 8 11.550 24.283 16.815 1.00 0.00 C ATOM 97 O ARG A 8 11.383 25.018 15.837 1.00 0.00 O ATOM 98 CB ARG A 8 9.630 22.671 16.895 1.00 0.00 C ATOM 99 CG ARG A 8 8.927 23.043 15.600 1.00 0.00 C ATOM 100 CD ARG A 8 7.451 22.695 15.718 1.00 0.00 C ATOM 101 NE ARG A 8 6.792 23.010 14.445 1.00 0.00 N ATOM 102 CZ ARG A 8 6.013 22.225 13.734 1.00 0.00 C ATOM 103 NH1 ARG A 8 5.456 21.147 14.202 1.00 0.00 N ATOM 104 NH2 ARG A 8 5.774 22.522 12.497 1.00 0.00 N ATOM 0 H ARG A 8 11.022 21.533 18.403 1.00 0.00 H new ATOM 0 HA ARG A 8 11.535 22.467 15.795 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.376 21.647 17.169 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.277 23.313 17.702 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.048 24.107 15.399 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.374 22.508 14.762 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.329 21.638 15.955 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.993 23.259 16.531 1.00 0.00 H new ATOM 0 HE ARG A 8 6.957 23.944 14.069 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.614 20.871 15.171 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.861 20.578 13.600 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.188 23.357 12.084 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.171 21.921 11.935 1.00 0.00 H new ATOM 118 N ARG A 9 12.054 24.712 17.969 1.00 0.00 N ATOM 119 CA ARG A 9 12.544 26.061 18.247 1.00 0.00 C ATOM 120 C ARG A 9 14.071 26.104 18.233 1.00 0.00 C ATOM 121 O ARG A 9 14.651 27.000 17.623 1.00 0.00 O ATOM 122 CB ARG A 9 11.942 26.473 19.590 1.00 0.00 C ATOM 123 CG ARG A 9 12.165 27.950 19.923 1.00 0.00 C ATOM 124 CD ARG A 9 11.312 28.303 21.148 1.00 0.00 C ATOM 125 NE ARG A 9 11.751 27.565 22.353 1.00 0.00 N ATOM 126 CZ ARG A 9 11.004 26.971 23.268 1.00 0.00 C ATOM 127 NH1 ARG A 9 9.708 26.902 23.198 1.00 0.00 N ATOM 128 NH2 ARG A 9 11.553 26.392 24.291 1.00 0.00 N ATOM 0 H ARG A 9 12.136 24.097 18.778 1.00 0.00 H new ATOM 0 HA ARG A 9 12.238 26.769 17.477 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.872 26.267 19.579 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.377 25.860 20.379 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.219 28.138 20.128 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.888 28.576 19.075 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.372 29.375 21.336 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.267 28.073 20.942 1.00 0.00 H new ATOM 0 HE ARG A 9 12.759 27.507 22.496 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.217 27.319 22.407 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.182 26.431 23.934 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.568 26.393 24.394 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.970 25.936 24.993 1.00 0.00 H new ATOM 142 N CYS A 10 14.720 25.079 18.789 1.00 0.00 N ATOM 143 CA CYS A 10 16.172 24.923 18.719 1.00 0.00 C ATOM 144 C CYS A 10 16.638 24.778 17.261 1.00 0.00 C ATOM 145 O CYS A 10 17.562 25.468 16.846 1.00 0.00 O ATOM 146 CB CYS A 10 16.550 23.724 19.590 1.00 0.00 C ATOM 147 SG CYS A 10 16.322 24.073 21.361 1.00 0.00 S ATOM 0 H CYS A 10 14.251 24.332 19.302 1.00 0.00 H new ATOM 0 HA CYS A 10 16.681 25.809 19.099 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.942 22.864 19.308 1.00 0.00 H new ATOM 0 HB3 CYS A 10 17.589 23.454 19.404 1.00 0.00 H new ATOM 152 N GLU A 11 15.912 24.004 16.444 1.00 0.00 N ATOM 153 CA GLU A 11 16.085 23.820 14.991 1.00 0.00 C ATOM 154 C GLU A 11 16.134 25.114 14.196 1.00 0.00 C ATOM 155 O GLU A 11 16.529 25.091 13.038 1.00 0.00 O ATOM 156 CB GLU A 11 14.902 22.990 14.484 1.00 0.00 C ATOM 157 CG GLU A 11 14.920 22.509 13.025 1.00 0.00 C ATOM 158 CD GLU A 11 14.057 23.346 12.070 1.00 0.00 C ATOM 159 OE1 GLU A 11 12.873 23.646 12.356 1.00 0.00 O ATOM 160 OE2 GLU A 11 14.515 23.621 10.935 1.00 0.00 O ATOM 0 H GLU A 11 15.134 23.450 16.802 1.00 0.00 H new ATOM 0 HA GLU A 11 17.048 23.332 14.844 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.815 22.111 15.123 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.997 23.579 14.628 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.949 22.516 12.666 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.578 21.475 12.992 1.00 0.00 H new ATOM 167 N LEU A 12 15.716 26.227 14.798 1.00 0.00 N ATOM 168 CA LEU A 12 15.506 27.492 14.135 1.00 0.00 C ATOM 169 C LEU A 12 16.381 28.607 14.732 1.00 0.00 C ATOM 170 O LEU A 12 17.068 29.299 13.979 1.00 0.00 O ATOM 171 CB LEU A 12 14.003 27.769 14.209 1.00 0.00 C ATOM 172 CG LEU A 12 13.571 28.986 13.397 1.00 0.00 C ATOM 173 CD1 LEU A 12 14.016 28.919 11.933 1.00 0.00 C ATOM 174 CD2 LEU A 12 12.046 29.082 13.390 1.00 0.00 C ATOM 0 H LEU A 12 15.510 26.263 15.796 1.00 0.00 H new ATOM 0 HA LEU A 12 15.818 27.457 13.091 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.462 26.893 13.853 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.719 27.917 15.251 1.00 0.00 H new ATOM 0 HG LEU A 12 14.041 29.848 13.871 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.678 29.813 11.409 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.103 28.859 11.886 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.583 28.037 11.461 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.739 29.952 12.810 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.627 28.181 12.943 1.00 0.00 H new ATOM 0 HD23 LEU A 12 11.683 29.182 14.413 1.00 0.00 H new ATOM 186 N SER A 13 16.461 28.727 16.064 1.00 0.00 N ATOM 187 CA SER A 13 17.399 29.645 16.744 1.00 0.00 C ATOM 188 C SER A 13 18.860 29.365 16.357 1.00 0.00 C ATOM 189 O SER A 13 19.648 30.285 16.140 1.00 0.00 O ATOM 190 CB SER A 13 17.290 29.507 18.268 1.00 0.00 C ATOM 191 OG SER A 13 15.979 29.734 18.751 1.00 0.00 O ATOM 0 H SER A 13 15.878 28.191 16.706 1.00 0.00 H new ATOM 0 HA SER A 13 17.123 30.651 16.427 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.611 28.507 18.561 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.973 30.213 18.741 1.00 0.00 H new ATOM 0 HG SER A 13 15.402 28.983 18.497 1.00 0.00 H new ATOM 197 N CYS A 14 19.204 28.082 16.200 1.00 0.00 N ATOM 198 CA CYS A 14 20.535 27.606 15.830 1.00 0.00 C ATOM 199 C CYS A 14 20.965 27.903 14.387 1.00 0.00 C ATOM 200 O CYS A 14 22.140 27.774 14.049 1.00 0.00 O ATOM 201 CB CYS A 14 20.525 26.097 16.002 1.00 0.00 C ATOM 202 SG CYS A 14 20.514 25.494 17.711 1.00 0.00 S ATOM 0 H CYS A 14 18.537 27.322 16.333 1.00 0.00 H new ATOM 0 HA CYS A 14 21.244 28.134 16.468 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.648 25.699 15.491 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.401 25.688 15.499 1.00 0.00 H new ATOM 207 N ARG A 15 20.048 28.265 13.491 1.00 0.00 N ATOM 208 CA ARG A 15 20.388 28.410 12.059 1.00 0.00 C ATOM 209 C ARG A 15 21.009 29.751 11.691 1.00 0.00 C ATOM 210 O ARG A 15 21.827 29.816 10.775 1.00 0.00 O ATOM 211 CB ARG A 15 19.103 28.240 11.290 1.00 0.00 C ATOM 212 CG ARG A 15 18.681 26.767 11.248 1.00 0.00 C ATOM 213 CD ARG A 15 17.447 26.614 10.345 1.00 0.00 C ATOM 214 NE ARG A 15 16.975 25.220 10.301 1.00 0.00 N ATOM 215 CZ ARG A 15 17.347 24.249 9.492 1.00 0.00 C ATOM 216 NH1 ARG A 15 18.167 24.402 8.502 1.00 0.00 N ATOM 217 NH2 ARG A 15 16.882 23.054 9.665 1.00 0.00 N ATOM 0 H ARG A 15 19.073 28.463 13.718 1.00 0.00 H new ATOM 0 HA ARG A 15 21.142 27.661 11.817 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.316 28.835 11.753 1.00 0.00 H new ATOM 0 HB3 ARG A 15 19.230 28.615 10.274 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.499 26.154 10.871 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.455 26.413 12.254 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.647 27.258 10.710 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.690 26.948 9.336 1.00 0.00 H new ATOM 0 HE ARG A 15 16.264 24.973 10.990 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.568 25.320 8.309 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.412 23.605 7.915 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.229 22.866 10.426 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.168 22.300 9.040 1.00 0.00 H new ATOM 231 N SER A 16 20.711 30.786 12.478 1.00 0.00 N ATOM 232 CA SER A 16 21.423 32.077 12.526 1.00 0.00 C ATOM 233 C SER A 16 22.944 31.941 12.712 1.00 0.00 C ATOM 234 O SER A 16 23.694 32.897 12.523 1.00 0.00 O ATOM 235 CB SER A 16 20.862 32.850 13.725 1.00 0.00 C ATOM 236 OG SER A 16 19.641 33.471 13.370 1.00 0.00 O ATOM 0 H SER A 16 19.930 30.751 13.133 1.00 0.00 H new ATOM 0 HA SER A 16 21.269 32.581 11.572 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.705 32.172 14.564 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.580 33.602 14.052 1.00 0.00 H new ATOM 0 HG SER A 16 19.287 33.962 14.141 1.00 0.00 H new ATOM 242 N LEU A 17 23.398 30.747 13.094 1.00 0.00 N ATOM 243 CA LEU A 17 24.763 30.384 13.459 1.00 0.00 C ATOM 244 C LEU A 17 25.503 29.627 12.339 1.00 0.00 C ATOM 245 O LEU A 17 26.678 29.285 12.498 1.00 0.00 O ATOM 246 CB LEU A 17 24.687 29.519 14.731 1.00 0.00 C ATOM 247 CG LEU A 17 23.602 29.903 15.761 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.707 28.940 16.942 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.829 31.315 16.310 1.00 0.00 C ATOM 0 H LEU A 17 22.769 29.947 13.161 1.00 0.00 H new ATOM 0 HA LEU A 17 25.335 31.296 13.630 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.522 28.484 14.431 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.657 29.556 15.227 1.00 0.00 H new ATOM 0 HG LEU A 17 22.630 29.858 15.270 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.950 29.191 17.685 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.550 27.919 16.594 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.697 29.022 17.391 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.048 31.554 17.032 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.802 31.363 16.798 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.798 32.033 15.491 1.00 0.00 H new ATOM 261 N GLY A 18 24.811 29.312 11.238 1.00 0.00 N ATOM 262 CA GLY A 18 25.315 28.447 10.168 1.00 0.00 C ATOM 263 C GLY A 18 25.223 26.948 10.473 1.00 0.00 C ATOM 264 O GLY A 18 26.095 26.202 10.041 1.00 0.00 O ATOM 0 H GLY A 18 23.868 29.658 11.064 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.757 28.655 9.255 1.00 0.00 H new ATOM 0 HA3 GLY A 18 26.356 28.702 9.970 1.00 0.00 H new ATOM 268 N LEU A 19 24.256 26.521 11.293 1.00 0.00 N ATOM 269 CA LEU A 19 24.125 25.163 11.847 1.00 0.00 C ATOM 270 C LEU A 19 22.711 24.587 11.619 1.00 0.00 C ATOM 271 O LEU A 19 21.821 25.273 11.114 1.00 0.00 O ATOM 272 CB LEU A 19 24.442 25.206 13.367 1.00 0.00 C ATOM 273 CG LEU A 19 25.774 25.854 13.790 1.00 0.00 C ATOM 274 CD1 LEU A 19 25.905 25.850 15.309 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.982 25.087 13.239 1.00 0.00 C ATOM 0 H LEU A 19 23.507 27.139 11.605 1.00 0.00 H new ATOM 0 HA LEU A 19 24.830 24.510 11.332 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.633 25.740 13.866 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.429 24.183 13.744 1.00 0.00 H new ATOM 0 HG LEU A 19 25.764 26.869 13.392 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.851 26.311 15.594 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.081 26.413 15.747 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.877 24.823 15.674 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.901 25.577 13.560 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.966 24.064 13.615 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.939 25.074 12.150 1.00 0.00 H new ATOM 287 N LEU A 20 22.486 23.348 12.067 1.00 0.00 N ATOM 288 CA LEU A 20 21.169 22.837 12.473 1.00 0.00 C ATOM 289 C LEU A 20 21.010 23.043 13.988 1.00 0.00 C ATOM 290 O LEU A 20 21.992 23.252 14.697 1.00 0.00 O ATOM 291 CB LEU A 20 21.043 21.345 12.061 1.00 0.00 C ATOM 292 CG LEU A 20 19.840 20.571 12.642 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.508 21.123 12.117 1.00 0.00 C ATOM 294 CD2 LEU A 20 19.866 19.087 12.307 1.00 0.00 C ATOM 0 H LEU A 20 23.229 22.656 12.160 1.00 0.00 H new ATOM 0 HA LEU A 20 20.366 23.378 11.972 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.989 21.294 10.974 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.956 20.830 12.359 1.00 0.00 H new ATOM 0 HG LEU A 20 19.923 20.702 13.721 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.684 20.554 12.547 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.412 22.171 12.400 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.481 21.036 11.031 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.994 18.600 12.744 1.00 0.00 H new ATOM 0 HD22 LEU A 20 19.849 18.958 11.225 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.773 18.638 12.712 1.00 0.00 H new ATOM 306 N GLY A 21 19.779 22.945 14.488 1.00 0.00 N ATOM 307 CA GLY A 21 19.490 22.746 15.913 1.00 0.00 C ATOM 308 C GLY A 21 18.694 21.475 16.193 1.00 0.00 C ATOM 309 O GLY A 21 17.849 21.091 15.391 1.00 0.00 O ATOM 0 H GLY A 21 18.941 23.002 13.909 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.429 22.708 16.466 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.934 23.605 16.288 1.00 0.00 H new ATOM 313 N LYS A 22 18.948 20.829 17.331 1.00 0.00 N ATOM 314 CA LYS A 22 18.203 19.667 17.833 1.00 0.00 C ATOM 315 C LYS A 22 18.004 19.809 19.351 1.00 0.00 C ATOM 316 O LYS A 22 18.806 20.448 20.022 1.00 0.00 O ATOM 317 CB LYS A 22 18.901 18.350 17.426 1.00 0.00 C ATOM 318 CG LYS A 22 18.720 18.043 15.928 1.00 0.00 C ATOM 319 CD LYS A 22 19.135 16.619 15.525 1.00 0.00 C ATOM 320 CE LYS A 22 20.652 16.425 15.585 1.00 0.00 C ATOM 321 NZ LYS A 22 21.065 15.117 15.028 1.00 0.00 N ATOM 0 H LYS A 22 19.706 21.108 17.954 1.00 0.00 H new ATOM 0 HA LYS A 22 17.214 19.630 17.377 1.00 0.00 H new ATOM 0 HB2 LYS A 22 19.964 18.416 17.657 1.00 0.00 H new ATOM 0 HB3 LYS A 22 18.497 17.528 18.016 1.00 0.00 H new ATOM 0 HG2 LYS A 22 17.674 18.195 15.661 1.00 0.00 H new ATOM 0 HG3 LYS A 22 19.304 18.758 15.348 1.00 0.00 H new ATOM 0 HD2 LYS A 22 18.651 15.900 16.186 1.00 0.00 H new ATOM 0 HD3 LYS A 22 18.783 16.411 14.515 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.142 17.226 15.032 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.987 16.501 16.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.099 15.025 15.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.618 14.351 15.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 20.769 15.054 14.033 1.00 0.00 H new ATOM 335 N CYS A 23 16.899 19.303 19.892 1.00 0.00 N ATOM 336 CA CYS A 23 16.647 19.325 21.336 1.00 0.00 C ATOM 337 C CYS A 23 15.808 18.116 21.748 1.00 0.00 C ATOM 338 O CYS A 23 14.597 18.185 21.969 1.00 0.00 O ATOM 339 CB CYS A 23 16.062 20.678 21.747 1.00 0.00 C ATOM 340 SG CYS A 23 16.115 21.087 23.524 1.00 0.00 S ATOM 0 H CYS A 23 16.154 18.867 19.348 1.00 0.00 H new ATOM 0 HA CYS A 23 17.583 19.229 21.887 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.593 21.458 21.202 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.023 20.713 21.421 1.00 0.00 H new ATOM 345 N ILE A 24 16.492 16.976 21.760 1.00 0.00 N ATOM 346 CA ILE A 24 16.027 15.697 22.295 1.00 0.00 C ATOM 347 C ILE A 24 16.287 15.686 23.809 1.00 0.00 C ATOM 348 O ILE A 24 17.327 16.171 24.266 1.00 0.00 O ATOM 349 CB ILE A 24 16.740 14.537 21.562 1.00 0.00 C ATOM 350 CG1 ILE A 24 16.712 14.704 20.016 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.086 13.199 21.961 1.00 0.00 C ATOM 352 CD1 ILE A 24 17.588 13.698 19.256 1.00 0.00 C ATOM 0 H ILE A 24 17.435 16.914 21.377 1.00 0.00 H new ATOM 0 HA ILE A 24 14.958 15.565 22.131 1.00 0.00 H new ATOM 0 HB ILE A 24 17.787 14.549 21.865 1.00 0.00 H new ATOM 0 HG12 ILE A 24 15.683 14.606 19.670 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.038 15.714 19.765 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.588 12.381 21.445 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.175 13.057 23.038 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.032 13.212 21.682 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.511 13.885 18.185 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.626 13.810 19.570 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.250 12.685 19.473 1.00 0.00 H new ATOM 364 N GLY A 25 15.357 15.136 24.595 1.00 0.00 N ATOM 365 CA GLY A 25 15.430 15.160 26.058 1.00 0.00 C ATOM 366 C GLY A 25 15.137 16.552 26.621 1.00 0.00 C ATOM 367 O GLY A 25 13.995 17.020 26.585 1.00 0.00 O ATOM 0 H GLY A 25 14.530 14.660 24.233 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.717 14.445 26.469 1.00 0.00 H new ATOM 0 HA3 GLY A 25 16.422 14.841 26.377 1.00 0.00 H new ATOM 371 N GLU A 26 16.171 17.205 27.155 1.00 0.00 N ATOM 372 CA GLU A 26 16.091 18.545 27.765 1.00 0.00 C ATOM 373 C GLU A 26 17.226 19.511 27.353 1.00 0.00 C ATOM 374 O GLU A 26 17.246 20.634 27.843 1.00 0.00 O ATOM 375 CB GLU A 26 16.000 18.444 29.307 1.00 0.00 C ATOM 376 CG GLU A 26 14.781 17.645 29.799 1.00 0.00 C ATOM 377 CD GLU A 26 14.457 17.898 31.277 1.00 0.00 C ATOM 378 OE1 GLU A 26 15.332 17.735 32.161 1.00 0.00 O ATOM 379 OE2 GLU A 26 13.289 18.254 31.568 1.00 0.00 O ATOM 0 H GLU A 26 17.112 16.812 27.179 1.00 0.00 H new ATOM 0 HA GLU A 26 15.175 18.984 27.368 1.00 0.00 H new ATOM 0 HB2 GLU A 26 16.908 17.976 29.687 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.959 19.449 29.727 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.914 17.906 29.193 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.966 16.581 29.650 1.00 0.00 H new ATOM 386 N GLU A 27 18.166 19.123 26.479 1.00 0.00 N ATOM 387 CA GLU A 27 19.325 19.971 26.124 1.00 0.00 C ATOM 388 C GLU A 27 19.256 20.495 24.675 1.00 0.00 C ATOM 389 O GLU A 27 19.195 19.706 23.727 1.00 0.00 O ATOM 390 CB GLU A 27 20.643 19.220 26.403 1.00 0.00 C ATOM 391 CG GLU A 27 21.870 20.137 26.259 1.00 0.00 C ATOM 392 CD GLU A 27 23.186 19.419 26.577 1.00 0.00 C ATOM 393 OE1 GLU A 27 23.536 18.435 25.887 1.00 0.00 O ATOM 394 OE2 GLU A 27 23.939 19.882 27.469 1.00 0.00 O ATOM 0 H GLU A 27 18.150 18.223 26.000 1.00 0.00 H new ATOM 0 HA GLU A 27 19.293 20.855 26.761 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.617 18.804 27.410 1.00 0.00 H new ATOM 0 HB3 GLU A 27 20.735 18.380 25.714 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.910 20.526 25.242 1.00 0.00 H new ATOM 0 HG3 GLU A 27 21.758 20.993 26.924 1.00 0.00 H new ATOM 401 N CYS A 28 19.296 21.822 24.502 1.00 0.00 N ATOM 402 CA CYS A 28 19.211 22.518 23.212 1.00 0.00 C ATOM 403 C CYS A 28 20.583 22.579 22.517 1.00 0.00 C ATOM 404 O CYS A 28 21.421 23.439 22.814 1.00 0.00 O ATOM 405 CB CYS A 28 18.593 23.904 23.448 1.00 0.00 C ATOM 406 SG CYS A 28 18.095 24.876 21.988 1.00 0.00 S ATOM 0 H CYS A 28 19.392 22.465 25.288 1.00 0.00 H new ATOM 0 HA CYS A 28 18.567 21.966 22.528 1.00 0.00 H new ATOM 0 HB2 CYS A 28 17.714 23.775 24.080 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.309 24.497 24.016 1.00 0.00 H new ATOM 411 N LYS A 29 20.799 21.645 21.586 1.00 0.00 N ATOM 412 CA LYS A 29 22.003 21.478 20.765 1.00 0.00 C ATOM 413 C LYS A 29 21.916 22.314 19.483 1.00 0.00 C ATOM 414 O LYS A 29 20.873 22.320 18.833 1.00 0.00 O ATOM 415 CB LYS A 29 22.159 19.971 20.452 1.00 0.00 C ATOM 416 CG LYS A 29 23.492 19.648 19.758 1.00 0.00 C ATOM 417 CD LYS A 29 23.668 18.165 19.401 1.00 0.00 C ATOM 418 CE LYS A 29 23.713 17.202 20.596 1.00 0.00 C ATOM 419 NZ LYS A 29 24.833 17.494 21.520 1.00 0.00 N ATOM 0 H LYS A 29 20.093 20.941 21.372 1.00 0.00 H new ATOM 0 HA LYS A 29 22.880 21.834 21.306 1.00 0.00 H new ATOM 0 HB2 LYS A 29 22.089 19.402 21.379 1.00 0.00 H new ATOM 0 HB3 LYS A 29 21.335 19.648 19.816 1.00 0.00 H new ATOM 0 HG2 LYS A 29 23.569 20.242 18.847 1.00 0.00 H new ATOM 0 HG3 LYS A 29 24.312 19.954 20.408 1.00 0.00 H new ATOM 0 HD2 LYS A 29 22.849 17.867 18.746 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.590 18.053 18.830 1.00 0.00 H new ATOM 0 HE2 LYS A 29 22.771 17.262 21.142 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.805 16.179 20.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.839 16.795 22.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.733 17.445 21.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.715 18.447 21.918 1.00 0.00 H new ATOM 433 N CYS A 30 23.031 22.900 19.041 1.00 0.00 N ATOM 434 CA CYS A 30 23.224 23.239 17.621 1.00 0.00 C ATOM 435 C CYS A 30 24.421 22.465 17.072 1.00 0.00 C ATOM 436 O CYS A 30 25.423 22.257 17.762 1.00 0.00 O ATOM 437 CB CYS A 30 23.371 24.742 17.338 1.00 0.00 C ATOM 438 SG CYS A 30 22.392 25.879 18.343 1.00 0.00 S ATOM 0 H CYS A 30 23.816 23.151 19.642 1.00 0.00 H new ATOM 0 HA CYS A 30 22.309 22.944 17.107 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.422 25.006 17.459 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.117 24.914 16.292 1.00 0.00 H new ATOM 443 N VAL A 31 24.291 22.008 15.832 1.00 0.00 N ATOM 444 CA VAL A 31 25.092 20.917 15.286 1.00 0.00 C ATOM 445 C VAL A 31 25.533 21.225 13.848 1.00 0.00 C ATOM 446 O VAL A 31 24.717 21.739 13.074 1.00 0.00 O ATOM 447 CB VAL A 31 24.298 19.602 15.422 1.00 0.00 C ATOM 448 CG1 VAL A 31 23.077 19.495 14.507 1.00 0.00 C ATOM 449 CG2 VAL A 31 25.209 18.396 15.184 1.00 0.00 C ATOM 0 H VAL A 31 23.617 22.390 15.168 1.00 0.00 H new ATOM 0 HA VAL A 31 26.017 20.803 15.851 1.00 0.00 H new ATOM 0 HB VAL A 31 23.919 19.609 16.444 1.00 0.00 H new ATOM 0 HG11 VAL A 31 22.582 18.538 14.672 1.00 0.00 H new ATOM 0 HG12 VAL A 31 22.383 20.306 14.730 1.00 0.00 H new ATOM 0 HG13 VAL A 31 23.395 19.565 13.467 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.631 17.478 15.284 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.631 18.451 14.181 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.015 18.399 15.917 1.00 0.00 H new ATOM 459 N PRO A 32 26.793 20.946 13.457 1.00 0.00 N ATOM 460 CA PRO A 32 27.268 21.158 12.091 1.00 0.00 C ATOM 461 C PRO A 32 26.564 20.230 11.089 1.00 0.00 C ATOM 462 O PRO A 32 26.974 19.086 10.854 1.00 0.00 O ATOM 463 CB PRO A 32 28.793 20.971 12.134 1.00 0.00 C ATOM 464 CG PRO A 32 29.141 21.229 13.597 1.00 0.00 C ATOM 465 CD PRO A 32 27.931 20.648 14.316 1.00 0.00 C ATOM 0 HA PRO A 32 27.028 22.159 11.734 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.083 19.967 11.823 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.302 21.670 11.471 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.067 20.734 13.890 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.268 22.291 13.805 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.041 19.574 14.465 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.807 21.096 15.302 1.00 0.00 H new ATOM 473 N TYR A 33 25.461 20.720 10.516 1.00 0.00 N ATOM 474 CA TYR A 33 24.684 20.028 9.488 1.00 0.00 C ATOM 475 C TYR A 33 25.517 19.729 8.236 1.00 0.00 C ATOM 476 O TYR A 33 26.104 20.661 7.631 1.00 0.00 O ATOM 477 CB TYR A 33 23.419 20.842 9.172 1.00 0.00 C ATOM 478 CG TYR A 33 22.292 19.995 8.620 1.00 0.00 C ATOM 479 CD1 TYR A 33 21.692 19.031 9.448 1.00 0.00 C ATOM 480 CD2 TYR A 33 21.852 20.151 7.293 1.00 0.00 C ATOM 481 CE1 TYR A 33 20.696 18.175 8.933 1.00 0.00 C ATOM 482 CE2 TYR A 33 20.829 19.327 6.780 1.00 0.00 C ATOM 483 CZ TYR A 33 20.256 18.328 7.601 1.00 0.00 C ATOM 484 OH TYR A 33 19.260 17.532 7.128 1.00 0.00 O ATOM 485 OXT TYR A 33 25.595 18.547 7.843 1.00 0.00 O ATOM 0 H TYR A 33 25.075 21.632 10.762 1.00 0.00 H new ATOM 0 HA TYR A 33 24.381 19.054 9.873 1.00 0.00 H new ATOM 0 HB2 TYR A 33 23.079 21.342 10.079 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.666 21.622 8.452 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.994 18.945 10.481 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.300 20.906 6.664 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.271 17.403 9.558 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.485 19.458 5.765 1.00 0.00 H new ATOM 0 HH TYR A 33 19.072 17.763 6.194 1.00 0.00 H new TER 495 TYR A 33