USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -140:sc= -0.174 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 13 ASN : amide:sc= -0.165 K(o=-0.16,f=-2.1!) USER MOD Single : A 20 TYR OH : rot -11:sc= 1.5 USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00505) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.973 -7.239 9.346 1.00 1.00 N ATOM 16 CA ASP A 2 0.888 -7.359 8.379 1.00 1.00 C ATOM 17 C ASP A 2 0.956 -6.246 7.337 1.00 1.00 C ATOM 18 O ASP A 2 0.759 -6.490 6.147 1.00 1.00 O ATOM 19 CB ASP A 2 -0.462 -7.325 9.100 1.00 1.00 C ATOM 20 CG ASP A 2 -0.761 -5.971 9.715 1.00 1.00 C ATOM 21 OD1 ASP A 2 0.125 -5.423 10.404 1.00 1.00 O ATOM 22 OD2 ASP A 2 -1.881 -5.460 9.508 1.00 1.00 O ATOM 0 HA ASP A 2 0.995 -8.313 7.863 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.253 -7.582 8.395 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.472 -8.085 9.881 1.00 1.00 H new ATOM 27 N CYS A 3 1.239 -5.026 7.801 1.00 1.00 N ATOM 28 CA CYS A 3 1.342 -3.846 6.935 1.00 1.00 C ATOM 29 C CYS A 3 0.212 -3.769 5.909 1.00 1.00 C ATOM 30 O CYS A 3 -0.574 -4.703 5.752 1.00 1.00 O ATOM 31 CB CYS A 3 2.696 -3.785 6.237 1.00 1.00 C ATOM 32 SG CYS A 3 3.315 -5.375 5.598 1.00 1.00 S ATOM 0 H CYS A 3 1.403 -4.827 8.788 1.00 1.00 H new ATOM 0 HA CYS A 3 1.247 -2.979 7.589 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.627 -3.081 5.408 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.429 -3.383 6.936 1.00 1.00 H new ATOM 37 N GLY A 4 0.113 -2.625 5.234 1.00 1.00 N ATOM 38 CA GLY A 4 -0.925 -2.422 4.270 1.00 1.00 C ATOM 39 C GLY A 4 -1.050 -3.543 3.259 1.00 1.00 C ATOM 40 O GLY A 4 -0.166 -4.391 3.139 1.00 1.00 O ATOM 0 H GLY A 4 0.747 -1.835 5.349 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.875 -2.309 4.792 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.739 -1.487 3.741 1.00 1.00 H new ATOM 44 N LYS A 5 -2.149 -3.525 2.518 1.00 1.00 N ATOM 45 CA LYS A 5 -2.402 -4.521 1.487 1.00 1.00 C ATOM 46 C LYS A 5 -2.770 -3.850 0.177 1.00 1.00 C ATOM 47 O LYS A 5 -3.091 -2.669 0.150 1.00 1.00 O ATOM 48 CB LYS A 5 -3.516 -5.474 1.897 1.00 1.00 C ATOM 49 CG LYS A 5 -3.409 -5.958 3.320 1.00 1.00 C ATOM 50 CD LYS A 5 -4.765 -6.350 3.884 1.00 1.00 C ATOM 51 CE LYS A 5 -5.387 -7.492 3.096 1.00 1.00 C ATOM 52 NZ LYS A 5 -6.862 -7.339 2.966 1.00 1.00 N ATOM 0 H LYS A 5 -2.885 -2.825 2.613 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.484 -5.095 1.356 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.476 -4.975 1.764 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.509 -6.335 1.229 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.736 -6.814 3.364 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.970 -5.175 3.939 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.655 -6.644 4.928 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.431 -5.488 3.865 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -4.938 -7.535 2.104 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -5.162 -8.438 3.589 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -7.247 -8.138 2.422 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -7.294 -7.323 3.912 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -7.077 -6.449 2.473 1.00 1.00 H new ATOM 66 N LEU A 6 -2.724 -4.615 -0.904 1.00 1.00 N ATOM 67 CA LEU A 6 -3.043 -4.100 -2.238 1.00 1.00 C ATOM 68 C LEU A 6 -4.255 -3.167 -2.227 1.00 1.00 C ATOM 69 O LEU A 6 -5.384 -3.607 -2.007 1.00 1.00 O ATOM 70 CB LEU A 6 -3.287 -5.263 -3.200 1.00 1.00 C ATOM 71 CG LEU A 6 -2.099 -5.628 -4.092 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.003 -4.669 -5.270 1.00 1.00 C ATOM 73 CD2 LEU A 6 -0.802 -5.625 -3.294 1.00 1.00 C ATOM 0 H LEU A 6 -2.468 -5.602 -0.888 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.187 -3.515 -2.574 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.569 -6.141 -2.619 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.137 -5.016 -3.836 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.259 -6.635 -4.477 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.152 -4.943 -5.894 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.918 -4.724 -5.859 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.869 -3.652 -4.901 1.00 1.00 H new ATOM 0 HD21 LEU A 6 0.029 -5.887 -3.949 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.635 -4.633 -2.875 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -0.871 -6.353 -2.486 1.00 1.00 H new ATOM 85 N PHE A 7 -4.010 -1.875 -2.476 1.00 1.00 N ATOM 86 CA PHE A 7 -5.089 -0.870 -2.510 1.00 1.00 C ATOM 87 C PHE A 7 -5.710 -0.624 -1.132 1.00 1.00 C ATOM 88 O PHE A 7 -6.544 0.268 -0.977 1.00 1.00 O ATOM 89 CB PHE A 7 -6.180 -1.294 -3.498 1.00 1.00 C ATOM 90 CG PHE A 7 -5.837 -1.003 -4.931 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.625 -1.413 -5.464 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.726 -0.320 -5.745 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.307 -1.147 -6.782 1.00 1.00 C ATOM 94 CE2 PHE A 7 -6.413 -0.051 -7.064 1.00 1.00 C ATOM 95 CZ PHE A 7 -5.202 -0.465 -7.583 1.00 1.00 C ATOM 0 H PHE A 7 -3.080 -1.498 -2.657 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.636 0.066 -2.836 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.364 -2.362 -3.387 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -7.108 -0.782 -3.244 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -3.921 -1.946 -4.842 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -7.674 0.006 -5.344 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.359 -1.472 -7.186 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -7.115 0.482 -7.688 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.955 -0.256 -8.613 1.00 1.00 H new ATOM 105 N SER A 8 -5.311 -1.408 -0.140 1.00 1.00 N ATOM 106 CA SER A 8 -5.841 -1.260 1.211 1.00 1.00 C ATOM 107 C SER A 8 -5.333 0.011 1.877 1.00 1.00 C ATOM 108 O SER A 8 -4.492 -0.043 2.775 1.00 1.00 O ATOM 109 CB SER A 8 -5.472 -2.476 2.054 1.00 1.00 C ATOM 110 OG SER A 8 -6.413 -3.522 1.885 1.00 1.00 O ATOM 0 H SER A 8 -4.622 -2.153 -0.244 1.00 1.00 H new ATOM 0 HA SER A 8 -6.926 -1.186 1.137 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.479 -2.828 1.774 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.425 -2.192 3.105 1.00 1.00 H new ATOM 0 HG SER A 8 -6.583 -3.952 2.749 1.00 1.00 H new ATOM 116 N GLY A 9 -5.863 1.148 1.439 1.00 1.00 N ATOM 117 CA GLY A 9 -5.475 2.438 2.001 1.00 1.00 C ATOM 118 C GLY A 9 -4.030 2.489 2.465 1.00 1.00 C ATOM 119 O GLY A 9 -3.156 1.850 1.879 1.00 1.00 O ATOM 0 H GLY A 9 -6.561 1.203 0.698 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.635 3.214 1.252 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.127 2.669 2.844 1.00 1.00 H new ATOM 123 N CYS A 10 -3.788 3.248 3.526 1.00 1.00 N ATOM 124 CA CYS A 10 -2.452 3.385 4.087 1.00 1.00 C ATOM 125 C CYS A 10 -2.519 3.794 5.558 1.00 1.00 C ATOM 126 O CYS A 10 -2.534 4.981 5.882 1.00 1.00 O ATOM 127 CB CYS A 10 -1.640 4.410 3.292 1.00 1.00 C ATOM 128 SG CYS A 10 0.078 3.899 2.959 1.00 1.00 S ATOM 0 H CYS A 10 -4.505 3.781 4.017 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.957 2.416 4.021 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.142 4.599 2.343 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.628 5.352 3.840 1.00 1.00 H new ATOM 133 N ASP A 11 -2.563 2.800 6.441 1.00 1.00 N ATOM 134 CA ASP A 11 -2.633 3.051 7.878 1.00 1.00 C ATOM 135 C ASP A 11 -1.319 3.623 8.403 1.00 1.00 C ATOM 136 O ASP A 11 -0.383 3.856 7.640 1.00 1.00 O ATOM 137 CB ASP A 11 -2.974 1.761 8.625 1.00 1.00 C ATOM 138 CG ASP A 11 -4.191 1.063 8.048 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.283 1.670 8.057 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.051 -0.089 7.588 1.00 1.00 O ATOM 0 H ASP A 11 -2.551 1.812 6.187 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.419 3.786 8.052 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.119 1.086 8.587 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.154 1.989 9.676 1.00 1.00 H new ATOM 145 N THR A 12 -1.261 3.848 9.714 1.00 1.00 N ATOM 146 CA THR A 12 -0.066 4.395 10.346 1.00 1.00 C ATOM 147 C THR A 12 1.071 3.377 10.345 1.00 1.00 C ATOM 148 O THR A 12 1.906 3.365 9.442 1.00 1.00 O ATOM 149 CB THR A 12 -0.378 4.850 11.776 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.577 4.256 12.245 1.00 1.00 O ATOM 151 CG2 THR A 12 -0.524 6.351 11.907 1.00 1.00 C ATOM 0 H THR A 12 -2.029 3.659 10.358 1.00 1.00 H new ATOM 0 HA THR A 12 0.257 5.260 9.767 1.00 1.00 H new ATOM 0 HB THR A 12 0.477 4.531 12.373 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.756 4.559 13.160 1.00 1.00 H new ATOM 0 HG21 THR A 12 -0.744 6.606 12.944 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.404 6.835 11.604 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.338 6.695 11.268 1.00 1.00 H new ATOM 159 N ASN A 13 1.095 2.525 11.362 1.00 1.00 N ATOM 160 CA ASN A 13 2.128 1.499 11.483 1.00 1.00 C ATOM 161 C ASN A 13 2.179 0.637 10.227 1.00 1.00 C ATOM 162 O ASN A 13 3.218 0.528 9.575 1.00 1.00 O ATOM 163 CB ASN A 13 1.866 0.623 12.708 1.00 1.00 C ATOM 164 CG ASN A 13 3.142 0.051 13.293 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.237 0.552 13.035 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.008 -1.005 14.087 1.00 1.00 N ATOM 0 H ASN A 13 0.410 2.523 12.118 1.00 1.00 H new ATOM 0 HA ASN A 13 3.091 1.996 11.603 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.353 1.211 13.469 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.198 -0.193 12.432 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.832 -1.433 14.510 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.081 -1.388 14.274 1.00 1.00 H new ATOM 173 N ALA A 14 1.043 0.038 9.885 1.00 1.00 N ATOM 174 CA ALA A 14 0.931 -0.804 8.701 1.00 1.00 C ATOM 175 C ALA A 14 0.981 0.027 7.419 1.00 1.00 C ATOM 176 O ALA A 14 0.367 -0.340 6.417 1.00 1.00 O ATOM 177 CB ALA A 14 -0.356 -1.613 8.755 1.00 1.00 C ATOM 0 H ALA A 14 0.178 0.122 10.419 1.00 1.00 H new ATOM 0 HA ALA A 14 1.782 -1.485 8.690 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.430 -2.239 7.866 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.352 -2.244 9.644 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.210 -0.936 8.795 1.00 1.00 H new ATOM 183 N ASP A 15 1.702 1.151 7.481 1.00 1.00 N ATOM 184 CA ASP A 15 1.854 2.091 6.367 1.00 1.00 C ATOM 185 C ASP A 15 2.333 1.409 5.091 1.00 1.00 C ATOM 186 O ASP A 15 3.337 1.796 4.494 1.00 1.00 O ATOM 187 CB ASP A 15 2.825 3.211 6.761 1.00 1.00 C ATOM 188 CG ASP A 15 2.140 4.559 6.872 1.00 1.00 C ATOM 189 OD1 ASP A 15 1.286 4.864 6.013 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.457 5.310 7.818 1.00 1.00 O ATOM 0 H ASP A 15 2.205 1.438 8.321 1.00 1.00 H new ATOM 0 HA ASP A 15 0.870 2.510 6.157 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.292 2.964 7.715 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.624 3.272 6.022 1.00 1.00 H new ATOM 195 N CYS A 16 1.586 0.410 4.676 1.00 1.00 N ATOM 196 CA CYS A 16 1.883 -0.334 3.462 1.00 1.00 C ATOM 197 C CYS A 16 3.254 -0.992 3.510 1.00 1.00 C ATOM 198 O CYS A 16 4.278 -0.328 3.670 1.00 1.00 O ATOM 199 CB CYS A 16 1.807 0.588 2.248 1.00 1.00 C ATOM 200 SG CYS A 16 0.123 0.833 1.601 1.00 1.00 S ATOM 0 H CYS A 16 0.753 0.087 5.168 1.00 1.00 H new ATOM 0 HA CYS A 16 1.136 -1.123 3.380 1.00 1.00 H new ATOM 0 HB2 CYS A 16 2.226 1.558 2.516 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.433 0.178 1.455 1.00 1.00 H new ATOM 205 N CYS A 17 3.253 -2.306 3.350 1.00 1.00 N ATOM 206 CA CYS A 17 4.487 -3.094 3.350 1.00 1.00 C ATOM 207 C CYS A 17 5.554 -2.441 2.473 1.00 1.00 C ATOM 208 O CYS A 17 5.249 -1.592 1.636 1.00 1.00 O ATOM 209 CB CYS A 17 4.216 -4.513 2.844 1.00 1.00 C ATOM 210 SG CYS A 17 2.800 -5.336 3.638 1.00 1.00 S ATOM 0 H CYS A 17 2.406 -2.858 3.217 1.00 1.00 H new ATOM 0 HA CYS A 17 4.852 -3.138 4.376 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.043 -4.475 1.769 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.108 -5.119 3.002 1.00 1.00 H new ATOM 215 N GLU A 18 6.804 -2.842 2.674 1.00 1.00 N ATOM 216 CA GLU A 18 7.920 -2.299 1.908 1.00 1.00 C ATOM 217 C GLU A 18 7.895 -2.771 0.451 1.00 1.00 C ATOM 218 O GLU A 18 8.846 -3.393 -0.023 1.00 1.00 O ATOM 219 CB GLU A 18 9.245 -2.694 2.564 1.00 1.00 C ATOM 220 CG GLU A 18 9.536 -4.185 2.503 1.00 1.00 C ATOM 221 CD GLU A 18 10.142 -4.714 3.788 1.00 1.00 C ATOM 222 OE1 GLU A 18 9.394 -4.878 4.774 1.00 1.00 O ATOM 223 OE2 GLU A 18 11.366 -4.963 3.808 1.00 1.00 O ATOM 0 H GLU A 18 7.071 -3.544 3.364 1.00 1.00 H new ATOM 0 HA GLU A 18 7.823 -1.213 1.905 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.057 -2.154 2.077 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.233 -2.377 3.607 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.612 -4.723 2.293 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.217 -4.385 1.675 1.00 1.00 H new ATOM 230 N GLY A 19 6.811 -2.467 -0.260 1.00 1.00 N ATOM 231 CA GLY A 19 6.704 -2.863 -1.652 1.00 1.00 C ATOM 232 C GLY A 19 5.837 -1.908 -2.442 1.00 1.00 C ATOM 233 O GLY A 19 6.320 -1.197 -3.323 1.00 1.00 O ATOM 0 H GLY A 19 6.007 -1.955 0.103 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.699 -2.903 -2.096 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.287 -3.868 -1.713 1.00 1.00 H new ATOM 237 N TYR A 20 4.553 -1.887 -2.113 1.00 1.00 N ATOM 238 CA TYR A 20 3.603 -1.013 -2.776 1.00 1.00 C ATOM 239 C TYR A 20 3.733 0.415 -2.251 1.00 1.00 C ATOM 240 O TYR A 20 4.287 0.641 -1.175 1.00 1.00 O ATOM 241 CB TYR A 20 2.170 -1.529 -2.589 1.00 1.00 C ATOM 242 CG TYR A 20 2.027 -2.722 -1.664 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.160 -2.593 -0.288 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.754 -3.982 -2.181 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.026 -3.688 0.545 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.619 -5.080 -1.355 1.00 1.00 C ATOM 247 CZ TYR A 20 1.756 -4.928 0.007 1.00 1.00 C ATOM 248 OH TYR A 20 1.622 -6.019 0.835 1.00 1.00 O ATOM 0 H TYR A 20 4.145 -2.472 -1.384 1.00 1.00 H new ATOM 0 HA TYR A 20 3.827 -1.009 -3.843 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.556 -0.715 -2.203 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.767 -1.797 -3.566 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.371 -1.623 0.138 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.645 -4.105 -3.248 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.132 -3.572 1.613 1.00 1.00 H new ATOM 0 HE2 TYR A 20 1.407 -6.052 -1.774 1.00 1.00 H new ATOM 0 HH TYR A 20 1.918 -5.782 1.739 1.00 1.00 H new ATOM 258 N VAL A 21 3.232 1.378 -3.020 1.00 1.00 N ATOM 259 CA VAL A 21 3.309 2.783 -2.631 1.00 1.00 C ATOM 260 C VAL A 21 2.250 3.135 -1.593 1.00 1.00 C ATOM 261 O VAL A 21 1.352 2.341 -1.313 1.00 1.00 O ATOM 262 CB VAL A 21 3.142 3.712 -3.848 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.375 3.656 -4.736 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.892 3.344 -4.633 1.00 1.00 C ATOM 0 H VAL A 21 2.770 1.212 -3.914 1.00 1.00 H new ATOM 0 HA VAL A 21 4.298 2.931 -2.197 1.00 1.00 H new ATOM 0 HB VAL A 21 3.029 4.735 -3.489 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.238 4.319 -5.591 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.248 3.974 -4.166 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.523 2.635 -5.089 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.790 4.011 -5.489 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.972 2.315 -4.982 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.017 3.442 -3.991 1.00 1.00 H new ATOM 274 N CYS A 22 2.361 4.334 -1.027 1.00 1.00 N ATOM 275 CA CYS A 22 1.410 4.793 -0.021 1.00 1.00 C ATOM 276 C CYS A 22 0.517 5.893 -0.579 1.00 1.00 C ATOM 277 O CYS A 22 0.053 6.769 0.150 1.00 1.00 O ATOM 278 CB CYS A 22 2.145 5.291 1.226 1.00 1.00 C ATOM 279 SG CYS A 22 1.054 5.651 2.641 1.00 1.00 S ATOM 0 H CYS A 22 3.098 5.003 -1.248 1.00 1.00 H new ATOM 0 HA CYS A 22 0.781 3.948 0.258 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.876 4.541 1.527 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.700 6.193 0.971 1.00 1.00 H new ATOM 284 N ARG A 23 0.272 5.826 -1.879 1.00 1.00 N ATOM 285 CA ARG A 23 -0.579 6.799 -2.551 1.00 1.00 C ATOM 286 C ARG A 23 -2.033 6.598 -2.126 1.00 1.00 C ATOM 287 O ARG A 23 -2.295 6.036 -1.063 1.00 1.00 O ATOM 288 CB ARG A 23 -0.428 6.663 -4.067 1.00 1.00 C ATOM 289 CG ARG A 23 0.915 7.155 -4.576 1.00 1.00 C ATOM 290 CD ARG A 23 0.966 7.154 -6.093 1.00 1.00 C ATOM 291 NE ARG A 23 2.160 7.824 -6.602 1.00 1.00 N ATOM 292 CZ ARG A 23 2.623 7.674 -7.841 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.995 6.880 -8.700 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.716 8.320 -8.223 1.00 1.00 N ATOM 0 H ARG A 23 0.652 5.105 -2.493 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.274 7.806 -2.266 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.555 5.617 -4.347 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.224 7.224 -4.558 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.099 8.163 -4.205 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.709 6.520 -4.183 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.945 6.126 -6.456 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.078 7.649 -6.486 1.00 1.00 H new ATOM 0 HE ARG A 23 2.669 8.443 -5.971 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.153 6.381 -8.412 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.354 6.769 -9.648 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.202 8.932 -7.567 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.071 8.205 -9.172 1.00 1.00 H new ATOM 308 N LEU A 24 -2.982 7.040 -2.954 1.00 1.00 N ATOM 309 CA LEU A 24 -4.400 6.877 -2.640 1.00 1.00 C ATOM 310 C LEU A 24 -4.684 5.447 -2.183 1.00 1.00 C ATOM 311 O LEU A 24 -5.597 5.203 -1.394 1.00 1.00 O ATOM 312 CB LEU A 24 -5.258 7.218 -3.860 1.00 1.00 C ATOM 313 CG LEU A 24 -5.075 8.635 -4.405 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.316 8.664 -5.907 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.009 9.603 -3.695 1.00 1.00 C ATOM 0 H LEU A 24 -2.795 7.510 -3.840 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.654 7.560 -1.830 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.031 6.507 -4.655 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.307 7.079 -3.598 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.048 8.947 -4.216 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.181 9.680 -6.278 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.607 8.000 -6.402 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.332 8.332 -6.119 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.866 10.607 -4.095 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.042 9.294 -3.853 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.790 9.603 -2.627 1.00 1.00 H new ATOM 327 N TRP A 25 -3.881 4.511 -2.681 1.00 1.00 N ATOM 328 CA TRP A 25 -4.019 3.104 -2.326 1.00 1.00 C ATOM 329 C TRP A 25 -2.666 2.464 -2.115 1.00 1.00 C ATOM 330 O TRP A 25 -1.623 3.052 -2.402 1.00 1.00 O ATOM 331 CB TRP A 25 -4.723 2.306 -3.428 1.00 1.00 C ATOM 332 CG TRP A 25 -4.636 2.925 -4.788 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.502 3.070 -5.532 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.704 3.469 -5.572 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.794 3.658 -6.735 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.140 3.920 -6.783 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.079 3.618 -5.371 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -5.907 4.508 -7.786 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.837 4.204 -6.367 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.250 4.642 -7.562 1.00 1.00 C ATOM 0 H TRP A 25 -3.123 4.705 -3.336 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.609 3.081 -1.410 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.291 1.306 -3.469 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.773 2.189 -3.161 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.515 2.765 -5.218 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.122 3.867 -7.473 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.541 3.281 -4.454 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.457 4.846 -8.708 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.900 4.327 -6.222 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.870 5.094 -8.321 1.00 1.00 H new ATOM 351 N CYS A 26 -2.709 1.224 -1.668 1.00 1.00 N ATOM 352 CA CYS A 26 -1.514 0.441 -1.472 1.00 1.00 C ATOM 353 C CYS A 26 -1.197 -0.273 -2.775 1.00 1.00 C ATOM 354 O CYS A 26 -1.172 -1.503 -2.842 1.00 1.00 O ATOM 355 CB CYS A 26 -1.731 -0.563 -0.361 1.00 1.00 C ATOM 356 SG CYS A 26 -0.261 -0.916 0.650 1.00 1.00 S ATOM 0 H CYS A 26 -3.573 0.736 -1.432 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.681 1.085 -1.189 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.523 -0.195 0.291 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.086 -1.496 -0.799 1.00 1.00 H new ATOM 361 N LYS A 27 -1.016 0.527 -3.813 1.00 1.00 N ATOM 362 CA LYS A 27 -0.728 0.035 -5.156 1.00 1.00 C ATOM 363 C LYS A 27 0.697 -0.499 -5.256 1.00 1.00 C ATOM 364 O LYS A 27 1.622 0.070 -4.679 1.00 1.00 O ATOM 365 CB LYS A 27 -0.963 1.149 -6.184 1.00 1.00 C ATOM 366 CG LYS A 27 -0.404 0.858 -7.568 1.00 1.00 C ATOM 367 CD LYS A 27 0.612 1.906 -7.995 1.00 1.00 C ATOM 368 CE LYS A 27 0.045 2.833 -9.059 1.00 1.00 C ATOM 369 NZ LYS A 27 -0.063 2.159 -10.382 1.00 1.00 N ATOM 0 H LYS A 27 -1.065 1.544 -3.750 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.405 -0.792 -5.370 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.035 1.327 -6.269 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.515 2.070 -5.811 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.065 -0.126 -7.572 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.219 0.826 -8.291 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.919 2.491 -7.128 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.505 1.413 -8.379 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.939 3.183 -8.748 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.682 3.713 -9.151 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.340 2.854 -11.104 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.856 1.744 -10.636 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.780 1.408 -10.331 1.00 1.00 H new ATOM 383 N LEU A 28 0.871 -1.577 -6.010 1.00 1.00 N ATOM 384 CA LEU A 28 2.190 -2.167 -6.201 1.00 1.00 C ATOM 385 C LEU A 28 3.130 -1.176 -6.872 1.00 1.00 C ATOM 386 O LEU A 28 2.700 -0.235 -7.537 1.00 1.00 O ATOM 387 CB LEU A 28 2.085 -3.446 -7.037 1.00 1.00 C ATOM 388 CG LEU A 28 2.528 -4.723 -6.322 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.338 -5.412 -5.674 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.226 -5.664 -7.293 1.00 1.00 C ATOM 0 H LEU A 28 0.117 -2.060 -6.498 1.00 1.00 H new ATOM 0 HA LEU A 28 2.597 -2.420 -5.222 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.051 -3.568 -7.359 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.687 -3.324 -7.937 1.00 1.00 H new ATOM 0 HG LEU A 28 3.236 -4.450 -5.539 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.673 -6.319 -5.170 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.880 -4.741 -4.947 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.607 -5.671 -6.439 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.534 -6.567 -6.766 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.541 -5.929 -8.098 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.103 -5.170 -7.711 1.00 1.00 H new ATOM 402 N ASP A 29 4.416 -1.399 -6.680 1.00 1.00 N ATOM 403 CA ASP A 29 5.444 -0.537 -7.251 1.00 1.00 C ATOM 404 C ASP A 29 5.474 -0.654 -8.772 1.00 1.00 C ATOM 405 O ASP A 29 6.404 -1.223 -9.343 1.00 1.00 O ATOM 406 CB ASP A 29 6.815 -0.891 -6.672 1.00 1.00 C ATOM 407 CG ASP A 29 7.726 0.316 -6.561 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.213 1.423 -6.295 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.951 0.154 -6.740 1.00 1.00 O ATOM 0 H ASP A 29 4.780 -2.176 -6.129 1.00 1.00 H new ATOM 0 HA ASP A 29 5.202 0.494 -6.991 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.686 -1.337 -5.686 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.289 -1.644 -7.302 1.00 1.00 H new