USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 326 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -3.4 F(o=-5.3!,f=-3.4) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -171:sc= -3.57! USER MOD Single : A 40 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.076) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 65:sc= 0.244 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 10.133 1.583 -2.490 1.00 0.00 N ATOM 106 CA ALA A 9 10.744 0.227 -2.424 1.00 0.00 C ATOM 107 C ALA A 9 11.296 -0.012 -1.017 1.00 0.00 C ATOM 108 O ALA A 9 10.847 -0.889 -0.303 1.00 0.00 O ATOM 109 CB ALA A 9 11.881 0.129 -3.446 1.00 0.00 C ATOM 0 HA ALA A 9 9.989 -0.526 -2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.329 -0.864 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.486 0.301 -4.447 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.638 0.880 -3.221 1.00 0.00 H new ATOM 115 N ALA A 10 12.266 0.764 -0.608 1.00 0.00 N ATOM 116 CA ALA A 10 12.839 0.579 0.754 1.00 0.00 C ATOM 117 C ALA A 10 11.753 0.811 1.796 1.00 0.00 C ATOM 118 O ALA A 10 11.678 0.114 2.778 1.00 0.00 O ATOM 119 CB ALA A 10 13.980 1.571 0.977 1.00 0.00 C ATOM 0 H ALA A 10 12.684 1.515 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 10 13.224 -0.436 0.847 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.395 1.430 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.759 1.403 0.233 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.601 2.589 0.882 1.00 0.00 H new ATOM 125 N PHE A 11 10.903 1.784 1.593 1.00 0.00 N ATOM 126 CA PHE A 11 9.825 2.038 2.589 1.00 0.00 C ATOM 127 C PHE A 11 9.235 0.703 3.030 1.00 0.00 C ATOM 128 O PHE A 11 9.133 0.419 4.203 1.00 0.00 O ATOM 129 CB PHE A 11 8.735 2.906 1.962 1.00 0.00 C ATOM 130 CG PHE A 11 8.688 4.232 2.677 1.00 0.00 C ATOM 131 CD1 PHE A 11 9.879 4.869 3.047 1.00 0.00 C ATOM 132 CD2 PHE A 11 7.457 4.825 2.973 1.00 0.00 C ATOM 133 CE1 PHE A 11 9.838 6.099 3.712 1.00 0.00 C ATOM 134 CE2 PHE A 11 7.415 6.056 3.638 1.00 0.00 C ATOM 135 CZ PHE A 11 8.605 6.693 4.008 1.00 0.00 C ATOM 0 H PHE A 11 10.910 2.408 0.786 1.00 0.00 H new ATOM 0 HA PHE A 11 10.237 2.561 3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.938 3.057 0.902 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.769 2.406 2.033 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.830 4.410 2.819 1.00 0.00 H new ATOM 0 HD2 PHE A 11 6.538 4.333 2.689 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.757 6.590 3.997 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.464 6.514 3.866 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.572 7.642 4.522 1.00 0.00 H new ATOM 145 N ASP A 12 8.870 -0.129 2.099 1.00 0.00 N ATOM 146 CA ASP A 12 8.310 -1.455 2.471 1.00 0.00 C ATOM 147 C ASP A 12 9.400 -2.279 3.163 1.00 0.00 C ATOM 148 O ASP A 12 9.152 -2.965 4.136 1.00 0.00 O ATOM 149 CB ASP A 12 7.841 -2.182 1.209 1.00 0.00 C ATOM 150 CG ASP A 12 6.548 -1.542 0.701 1.00 0.00 C ATOM 151 OD1 ASP A 12 5.549 -1.643 1.393 1.00 0.00 O ATOM 152 OD2 ASP A 12 6.580 -0.962 -0.372 1.00 0.00 O ATOM 0 H ASP A 12 8.935 0.051 1.097 1.00 0.00 H new ATOM 0 HA ASP A 12 7.464 -1.324 3.145 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.611 -2.130 0.440 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.676 -3.238 1.425 1.00 0.00 H new ATOM 157 N SER A 13 10.609 -2.213 2.667 1.00 0.00 N ATOM 158 CA SER A 13 11.723 -2.987 3.292 1.00 0.00 C ATOM 159 C SER A 13 12.054 -2.390 4.666 1.00 0.00 C ATOM 160 O SER A 13 11.669 -2.921 5.692 1.00 0.00 O ATOM 161 CB SER A 13 12.958 -2.915 2.391 1.00 0.00 C ATOM 162 OG SER A 13 14.007 -3.684 2.967 1.00 0.00 O ATOM 0 H SER A 13 10.873 -1.655 1.855 1.00 0.00 H new ATOM 0 HA SER A 13 11.421 -4.027 3.414 1.00 0.00 H new ATOM 0 HB2 SER A 13 12.719 -3.292 1.397 1.00 0.00 H new ATOM 0 HB3 SER A 13 13.275 -1.879 2.271 1.00 0.00 H new ATOM 0 HG SER A 13 14.799 -3.641 2.391 1.00 0.00 H new ATOM 168 N LEU A 14 12.768 -1.289 4.695 1.00 0.00 N ATOM 169 CA LEU A 14 13.125 -0.657 6.004 1.00 0.00 C ATOM 170 C LEU A 14 11.931 -0.728 6.978 1.00 0.00 C ATOM 171 O LEU A 14 12.107 -0.716 8.179 1.00 0.00 O ATOM 172 CB LEU A 14 13.518 0.808 5.777 1.00 0.00 C ATOM 173 CG LEU A 14 12.311 1.597 5.270 1.00 0.00 C ATOM 174 CD1 LEU A 14 11.534 2.162 6.459 1.00 0.00 C ATOM 175 CD2 LEU A 14 12.794 2.750 4.384 1.00 0.00 C ATOM 0 H LEU A 14 13.118 -0.802 3.870 1.00 0.00 H new ATOM 0 HA LEU A 14 13.965 -1.198 6.439 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.884 1.244 6.707 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.332 0.868 5.055 1.00 0.00 H new ATOM 0 HG LEU A 14 11.662 0.938 4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.673 2.725 6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.192 1.343 7.092 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.182 2.822 7.037 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.935 3.314 4.021 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.442 3.408 4.964 1.00 0.00 H new ATOM 0 HD23 LEU A 14 13.349 2.349 3.536 1.00 0.00 H new ATOM 187 N GLN A 15 10.719 -0.817 6.475 1.00 0.00 N ATOM 188 CA GLN A 15 9.552 -0.904 7.379 1.00 0.00 C ATOM 189 C GLN A 15 9.543 -2.278 8.004 1.00 0.00 C ATOM 190 O GLN A 15 9.511 -2.413 9.200 1.00 0.00 O ATOM 191 CB GLN A 15 8.261 -0.694 6.590 1.00 0.00 C ATOM 192 CG GLN A 15 7.852 0.776 6.670 1.00 0.00 C ATOM 193 CD GLN A 15 6.339 0.895 6.486 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.565 0.922 7.536 1.00 0.00 O flip ATOM 195 NE2 GLN A 15 5.855 0.965 5.373 1.00 0.00 N flip ATOM 0 H GLN A 15 10.500 -0.832 5.479 1.00 0.00 H new ATOM 0 HA GLN A 15 9.619 -0.135 8.148 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.405 -0.987 5.550 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.469 -1.326 6.992 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.146 1.194 7.633 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.369 1.351 5.901 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.460 0.944 4.552 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.844 1.045 5.260 1.00 0.00 H new ATOM 204 N ALA A 16 9.593 -3.313 7.189 1.00 0.00 N ATOM 205 CA ALA A 16 9.606 -4.699 7.736 1.00 0.00 C ATOM 206 C ALA A 16 10.748 -4.842 8.723 1.00 0.00 C ATOM 207 O ALA A 16 10.782 -5.742 9.537 1.00 0.00 O ATOM 208 CB ALA A 16 9.774 -5.704 6.595 1.00 0.00 C ATOM 0 H ALA A 16 9.625 -3.249 6.171 1.00 0.00 H new ATOM 0 HA ALA A 16 8.663 -4.896 8.246 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.783 -6.716 7.000 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.945 -5.601 5.894 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.714 -5.512 6.077 1.00 0.00 H new ATOM 214 N SER A 17 11.671 -3.953 8.666 1.00 0.00 N ATOM 215 CA SER A 17 12.825 -3.995 9.610 1.00 0.00 C ATOM 216 C SER A 17 12.420 -3.367 10.957 1.00 0.00 C ATOM 217 O SER A 17 13.257 -2.987 11.751 1.00 0.00 O ATOM 218 CB SER A 17 14.001 -3.218 9.017 1.00 0.00 C ATOM 219 OG SER A 17 14.587 -3.978 7.965 1.00 0.00 O ATOM 0 H SER A 17 11.689 -3.181 8.000 1.00 0.00 H new ATOM 0 HA SER A 17 13.119 -5.032 9.771 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.661 -2.254 8.638 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.742 -3.013 9.789 1.00 0.00 H new ATOM 0 HG SER A 17 15.340 -3.481 7.582 1.00 0.00 H new ATOM 225 N ALA A 18 11.146 -3.259 11.214 1.00 0.00 N ATOM 226 CA ALA A 18 10.681 -2.661 12.499 1.00 0.00 C ATOM 227 C ALA A 18 11.238 -1.246 12.644 1.00 0.00 C ATOM 228 O ALA A 18 12.060 -0.979 13.498 1.00 0.00 O ATOM 229 CB ALA A 18 11.163 -3.520 13.666 1.00 0.00 C ATOM 0 H ALA A 18 10.402 -3.561 10.586 1.00 0.00 H new ATOM 0 HA ALA A 18 9.592 -2.620 12.502 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.823 -3.082 14.605 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.759 -4.527 13.568 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.252 -3.564 13.660 1.00 0.00 H new ATOM 235 N THR A 19 10.800 -0.334 11.819 1.00 0.00 N ATOM 236 CA THR A 19 11.316 1.064 11.924 1.00 0.00 C ATOM 237 C THR A 19 10.221 1.992 12.482 1.00 0.00 C ATOM 238 O THR A 19 10.505 3.062 12.981 1.00 0.00 O ATOM 239 CB THR A 19 11.769 1.556 10.540 1.00 0.00 C ATOM 240 OG1 THR A 19 12.643 2.670 10.704 1.00 0.00 O ATOM 241 CG2 THR A 19 10.555 1.972 9.707 1.00 0.00 C ATOM 0 H THR A 19 10.113 -0.493 11.082 1.00 0.00 H new ATOM 0 HA THR A 19 12.168 1.079 12.604 1.00 0.00 H new ATOM 0 HB THR A 19 12.291 0.751 10.023 1.00 0.00 H new ATOM 0 HG1 THR A 19 12.937 2.988 9.825 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.887 2.319 8.728 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.889 1.118 9.583 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.023 2.776 10.216 1.00 0.00 H new ATOM 249 N GLU A 20 8.977 1.589 12.415 1.00 0.00 N ATOM 250 CA GLU A 20 7.885 2.457 12.962 1.00 0.00 C ATOM 251 C GLU A 20 7.015 1.652 13.880 1.00 0.00 C ATOM 252 O GLU A 20 6.673 2.062 14.970 1.00 0.00 O ATOM 253 CB GLU A 20 7.009 3.022 11.828 1.00 0.00 C ATOM 254 CG GLU A 20 7.295 2.299 10.513 1.00 0.00 C ATOM 255 CD GLU A 20 6.677 3.094 9.359 1.00 0.00 C ATOM 256 OE1 GLU A 20 5.846 3.945 9.632 1.00 0.00 O ATOM 257 OE2 GLU A 20 7.046 2.842 8.226 1.00 0.00 O ATOM 0 H GLU A 20 8.670 0.705 12.009 1.00 0.00 H new ATOM 0 HA GLU A 20 8.348 3.283 13.501 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.956 2.913 12.087 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.200 4.089 11.711 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.370 2.197 10.366 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.880 1.291 10.540 1.00 0.00 H new ATOM 264 N TYR A 21 6.660 0.528 13.438 1.00 0.00 N ATOM 265 CA TYR A 21 5.788 -0.373 14.235 1.00 0.00 C ATOM 266 C TYR A 21 5.394 -1.556 13.367 1.00 0.00 C ATOM 267 O TYR A 21 5.219 -2.659 13.845 1.00 0.00 O ATOM 268 CB TYR A 21 4.522 0.376 14.666 1.00 0.00 C ATOM 269 CG TYR A 21 3.757 0.811 13.440 1.00 0.00 C ATOM 270 CD1 TYR A 21 2.912 -0.093 12.788 1.00 0.00 C ATOM 271 CD2 TYR A 21 3.893 2.118 12.955 1.00 0.00 C ATOM 272 CE1 TYR A 21 2.202 0.307 11.650 1.00 0.00 C ATOM 273 CE2 TYR A 21 3.182 2.518 11.817 1.00 0.00 C ATOM 274 CZ TYR A 21 2.337 1.612 11.165 1.00 0.00 C ATOM 275 OH TYR A 21 1.637 2.007 10.044 1.00 0.00 O ATOM 0 H TYR A 21 6.934 0.158 12.528 1.00 0.00 H new ATOM 0 HA TYR A 21 6.323 -0.713 15.122 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.899 -0.267 15.288 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.787 1.244 15.270 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.807 -1.100 13.163 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.545 2.816 13.458 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.550 -0.392 11.147 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.285 3.526 11.442 1.00 0.00 H new ATOM 0 HH TYR A 21 1.844 2.944 9.842 1.00 0.00 H new ATOM 285 N ILE A 22 5.253 -1.340 12.085 1.00 0.00 N ATOM 286 CA ILE A 22 4.870 -2.467 11.194 1.00 0.00 C ATOM 287 C ILE A 22 6.107 -3.035 10.535 1.00 0.00 C ATOM 288 O ILE A 22 6.331 -2.885 9.352 1.00 0.00 O ATOM 289 CB ILE A 22 3.858 -1.991 10.135 1.00 0.00 C ATOM 290 CG1 ILE A 22 3.815 -2.926 8.945 1.00 0.00 C ATOM 291 CG2 ILE A 22 4.249 -0.661 9.625 1.00 0.00 C ATOM 292 CD1 ILE A 22 2.448 -2.792 8.284 1.00 0.00 C ATOM 0 H ILE A 22 5.386 -0.440 11.623 1.00 0.00 H new ATOM 0 HA ILE A 22 4.396 -3.249 11.787 1.00 0.00 H new ATOM 0 HB ILE A 22 2.882 -1.962 10.620 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.606 -2.677 8.237 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.984 -3.955 9.263 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.528 -0.332 8.877 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.269 0.053 10.448 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.239 -0.721 9.173 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.394 -3.458 7.422 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.670 -3.060 8.999 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.301 -1.763 7.957 1.00 0.00 H new ATOM 304 N GLY A 23 6.906 -3.710 11.289 1.00 0.00 N ATOM 305 CA GLY A 23 8.108 -4.321 10.713 1.00 0.00 C ATOM 306 C GLY A 23 7.867 -5.820 10.602 1.00 0.00 C ATOM 307 O GLY A 23 8.700 -6.560 10.123 1.00 0.00 O ATOM 0 H GLY A 23 6.774 -3.865 12.289 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.319 -3.895 9.732 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.976 -4.120 11.341 1.00 0.00 H new ATOM 311 N TYR A 24 6.703 -6.283 11.018 1.00 0.00 N ATOM 312 CA TYR A 24 6.414 -7.731 10.898 1.00 0.00 C ATOM 313 C TYR A 24 6.657 -8.108 9.441 1.00 0.00 C ATOM 314 O TYR A 24 6.857 -9.262 9.125 1.00 0.00 O ATOM 315 CB TYR A 24 4.939 -8.066 11.302 1.00 0.00 C ATOM 316 CG TYR A 24 4.551 -7.358 12.562 1.00 0.00 C ATOM 317 CD1 TYR A 24 5.513 -6.743 13.364 1.00 0.00 C ATOM 318 CD2 TYR A 24 3.198 -7.276 12.901 1.00 0.00 C ATOM 319 CE1 TYR A 24 5.122 -6.047 14.502 1.00 0.00 C ATOM 320 CE2 TYR A 24 2.803 -6.589 14.037 1.00 0.00 C ATOM 321 CZ TYR A 24 3.763 -5.966 14.845 1.00 0.00 C ATOM 322 OH TYR A 24 3.374 -5.275 15.975 1.00 0.00 O ATOM 0 H TYR A 24 5.959 -5.719 11.428 1.00 0.00 H new ATOM 0 HA TYR A 24 7.057 -8.296 11.573 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.264 -7.778 10.496 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.831 -9.142 11.438 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.559 -6.808 13.101 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.457 -7.750 12.275 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.865 -5.568 15.123 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.757 -6.534 14.299 1.00 0.00 H new ATOM 0 HH TYR A 24 2.399 -5.317 16.065 1.00 0.00 H new ATOM 332 N ALA A 25 6.650 -7.103 8.542 1.00 0.00 N ATOM 333 CA ALA A 25 6.900 -7.360 7.076 1.00 0.00 C ATOM 334 C ALA A 25 5.583 -7.358 6.329 1.00 0.00 C ATOM 335 O ALA A 25 5.437 -7.992 5.303 1.00 0.00 O ATOM 336 CB ALA A 25 7.606 -8.703 6.861 1.00 0.00 C ATOM 0 H ALA A 25 6.481 -6.125 8.778 1.00 0.00 H new ATOM 0 HA ALA A 25 7.546 -6.568 6.697 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.772 -8.860 5.795 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.564 -8.698 7.381 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.984 -9.508 7.254 1.00 0.00 H new ATOM 342 N TRP A 26 4.620 -6.644 6.821 1.00 0.00 N ATOM 343 CA TRP A 26 3.318 -6.597 6.125 1.00 0.00 C ATOM 344 C TRP A 26 2.991 -5.163 5.796 1.00 0.00 C ATOM 345 O TRP A 26 1.856 -4.782 5.606 1.00 0.00 O ATOM 346 CB TRP A 26 2.265 -7.212 7.009 1.00 0.00 C ATOM 347 CG TRP A 26 1.616 -6.195 7.906 1.00 0.00 C ATOM 348 CD1 TRP A 26 0.436 -5.606 7.687 1.00 0.00 C ATOM 349 CD2 TRP A 26 2.099 -5.665 9.151 1.00 0.00 C ATOM 350 NE1 TRP A 26 0.156 -4.775 8.757 1.00 0.00 N ATOM 351 CE2 TRP A 26 1.154 -4.798 9.681 1.00 0.00 C ATOM 352 CE3 TRP A 26 3.244 -5.867 9.859 1.00 0.00 C ATOM 353 CZ2 TRP A 26 1.351 -4.169 10.892 1.00 0.00 C ATOM 354 CZ3 TRP A 26 3.452 -5.218 11.081 1.00 0.00 C ATOM 355 CH2 TRP A 26 2.495 -4.383 11.592 1.00 0.00 C ATOM 0 H TRP A 26 4.679 -6.091 7.676 1.00 0.00 H new ATOM 0 HA TRP A 26 3.356 -7.163 5.195 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.504 -7.687 6.389 1.00 0.00 H new ATOM 0 HB3 TRP A 26 2.716 -7.996 7.617 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.192 -5.754 6.821 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.692 -4.215 8.842 1.00 0.00 H new ATOM 0 HE3 TRP A 26 4.000 -6.535 9.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.595 -3.505 11.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.372 -5.377 11.624 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.649 -3.898 12.545 1.00 0.00 H new ATOM 366 N ALA A 27 3.976 -4.379 5.715 1.00 0.00 N ATOM 367 CA ALA A 27 3.760 -2.974 5.381 1.00 0.00 C ATOM 368 C ALA A 27 3.052 -2.945 4.047 1.00 0.00 C ATOM 369 O ALA A 27 2.093 -2.224 3.841 1.00 0.00 O ATOM 370 CB ALA A 27 5.101 -2.243 5.283 1.00 0.00 C ATOM 0 H ALA A 27 4.949 -4.646 5.867 1.00 0.00 H new ATOM 0 HA ALA A 27 3.167 -2.477 6.148 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.927 -1.196 5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.621 -2.307 6.239 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.711 -2.705 4.507 1.00 0.00 H new ATOM 376 N MET A 28 3.508 -3.758 3.142 1.00 0.00 N ATOM 377 CA MET A 28 2.880 -3.835 1.832 1.00 0.00 C ATOM 378 C MET A 28 1.541 -4.552 1.985 1.00 0.00 C ATOM 379 O MET A 28 0.636 -4.385 1.192 1.00 0.00 O ATOM 380 CB MET A 28 3.783 -4.621 0.877 1.00 0.00 C ATOM 381 CG MET A 28 3.270 -4.470 -0.556 1.00 0.00 C ATOM 382 SD MET A 28 3.655 -5.970 -1.494 1.00 0.00 S ATOM 383 CE MET A 28 4.454 -5.162 -2.902 1.00 0.00 C ATOM 0 H MET A 28 4.307 -4.379 3.273 1.00 0.00 H new ATOM 0 HA MET A 28 2.725 -2.835 1.427 1.00 0.00 H new ATOM 0 HB2 MET A 28 4.808 -4.257 0.947 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.799 -5.674 1.159 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.194 -4.296 -0.552 1.00 0.00 H new ATOM 0 HG3 MET A 28 3.731 -3.603 -1.030 1.00 0.00 H new ATOM 0 HE1 MET A 28 4.777 -5.917 -3.619 1.00 0.00 H new ATOM 0 HE2 MET A 28 3.748 -4.484 -3.381 1.00 0.00 H new ATOM 0 HE3 MET A 28 5.320 -4.598 -2.555 1.00 0.00 H new ATOM 393 N VAL A 29 1.416 -5.354 3.015 1.00 0.00 N ATOM 394 CA VAL A 29 0.145 -6.093 3.246 1.00 0.00 C ATOM 395 C VAL A 29 -0.986 -5.092 3.485 1.00 0.00 C ATOM 396 O VAL A 29 -1.829 -4.884 2.643 1.00 0.00 O ATOM 397 CB VAL A 29 0.303 -7.014 4.476 1.00 0.00 C ATOM 398 CG1 VAL A 29 -1.078 -7.452 4.977 1.00 0.00 C ATOM 399 CG2 VAL A 29 1.110 -8.253 4.078 1.00 0.00 C ATOM 0 H VAL A 29 2.146 -5.526 3.706 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.092 -6.701 2.373 1.00 0.00 H new ATOM 0 HB VAL A 29 0.820 -6.472 5.268 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.961 -8.101 5.845 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.659 -6.573 5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.597 -7.993 4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.224 -8.906 4.943 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.587 -8.789 3.285 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.094 -7.947 3.722 1.00 0.00 H new ATOM 409 N VAL A 30 -1.012 -4.473 4.624 1.00 0.00 N ATOM 410 CA VAL A 30 -2.093 -3.488 4.908 1.00 0.00 C ATOM 411 C VAL A 30 -2.188 -2.479 3.759 1.00 0.00 C ATOM 412 O VAL A 30 -3.258 -2.212 3.237 1.00 0.00 O ATOM 413 CB VAL A 30 -1.785 -2.749 6.212 1.00 0.00 C ATOM 414 CG1 VAL A 30 -2.315 -3.562 7.394 1.00 0.00 C ATOM 415 CG2 VAL A 30 -0.269 -2.568 6.358 1.00 0.00 C ATOM 0 H VAL A 30 -0.333 -4.603 5.374 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.042 -4.015 5.005 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.266 -1.771 6.195 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.096 -3.037 8.324 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.393 -3.689 7.294 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.834 -4.540 7.408 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.053 -2.041 7.288 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.214 -3.545 6.374 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.111 -1.989 5.516 1.00 0.00 H new ATOM 425 N VAL A 31 -1.083 -1.913 3.359 1.00 0.00 N ATOM 426 CA VAL A 31 -1.116 -0.921 2.250 1.00 0.00 C ATOM 427 C VAL A 31 -1.897 -1.494 1.063 1.00 0.00 C ATOM 428 O VAL A 31 -2.599 -0.781 0.369 1.00 0.00 O ATOM 429 CB VAL A 31 0.313 -0.598 1.810 1.00 0.00 C ATOM 430 CG1 VAL A 31 0.278 0.205 0.508 1.00 0.00 C ATOM 431 CG2 VAL A 31 1.006 0.227 2.897 1.00 0.00 C ATOM 0 H VAL A 31 -0.160 -2.095 3.752 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.606 -0.011 2.598 1.00 0.00 H new ATOM 0 HB VAL A 31 0.862 -1.526 1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.296 0.435 0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.217 -0.380 -0.267 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.271 1.133 0.668 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.024 0.458 2.585 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.456 1.155 3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.032 -0.343 3.826 1.00 0.00 H new ATOM 441 N ILE A 32 -1.780 -2.772 0.812 1.00 0.00 N ATOM 442 CA ILE A 32 -2.517 -3.356 -0.340 1.00 0.00 C ATOM 443 C ILE A 32 -3.999 -3.347 -0.057 1.00 0.00 C ATOM 444 O ILE A 32 -4.745 -2.841 -0.813 1.00 0.00 O ATOM 445 CB ILE A 32 -2.029 -4.787 -0.628 1.00 0.00 C ATOM 446 CG1 ILE A 32 -2.011 -5.014 -2.142 1.00 0.00 C ATOM 447 CG2 ILE A 32 -2.934 -5.849 0.032 1.00 0.00 C ATOM 448 CD1 ILE A 32 -3.442 -5.204 -2.648 1.00 0.00 C ATOM 0 H ILE A 32 -1.212 -3.427 1.349 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.323 -2.750 -1.225 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.029 -4.892 -0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.547 -4.164 -2.642 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.410 -5.891 -2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.553 -6.844 -0.197 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.939 -5.702 1.112 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -3.949 -5.752 -0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.428 -5.366 -3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.890 -6.068 -2.157 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.029 -4.314 -2.422 1.00 0.00 H new ATOM 460 N VAL A 33 -4.439 -3.907 1.030 1.00 0.00 N ATOM 461 CA VAL A 33 -5.903 -3.898 1.291 1.00 0.00 C ATOM 462 C VAL A 33 -6.428 -2.501 1.021 1.00 0.00 C ATOM 463 O VAL A 33 -7.566 -2.317 0.637 1.00 0.00 O ATOM 464 CB VAL A 33 -6.190 -4.313 2.737 1.00 0.00 C ATOM 465 CG1 VAL A 33 -7.700 -4.439 2.945 1.00 0.00 C ATOM 466 CG2 VAL A 33 -5.526 -5.664 3.018 1.00 0.00 C ATOM 0 H VAL A 33 -3.863 -4.363 1.738 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.403 -4.612 0.636 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.792 -3.559 3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.902 -4.734 3.975 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.176 -3.480 2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.099 -5.193 2.266 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.729 -5.962 4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.927 -6.415 2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.449 -5.578 2.871 1.00 0.00 H new ATOM 476 N GLY A 34 -5.591 -1.513 1.154 1.00 0.00 N ATOM 477 CA GLY A 34 -6.042 -0.144 0.829 1.00 0.00 C ATOM 478 C GLY A 34 -6.292 -0.124 -0.675 1.00 0.00 C ATOM 479 O GLY A 34 -7.342 0.267 -1.146 1.00 0.00 O ATOM 0 H GLY A 34 -4.625 -1.597 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.950 0.107 1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.287 0.591 1.108 1.00 0.00 H new ATOM 483 N ALA A 35 -5.319 -0.574 -1.430 1.00 0.00 N ATOM 484 CA ALA A 35 -5.464 -0.626 -2.911 1.00 0.00 C ATOM 485 C ALA A 35 -6.518 -1.688 -3.318 1.00 0.00 C ATOM 486 O ALA A 35 -7.440 -1.391 -4.042 1.00 0.00 O ATOM 487 CB ALA A 35 -4.118 -0.988 -3.542 1.00 0.00 C ATOM 0 H ALA A 35 -4.423 -0.910 -1.076 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.792 0.352 -3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.223 -1.026 -4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.377 -0.234 -3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.794 -1.962 -3.174 1.00 0.00 H new ATOM 493 N THR A 36 -6.394 -2.935 -2.874 1.00 0.00 N ATOM 494 CA THR A 36 -7.404 -3.950 -3.280 1.00 0.00 C ATOM 495 C THR A 36 -8.809 -3.390 -3.055 1.00 0.00 C ATOM 496 O THR A 36 -9.592 -3.265 -3.973 1.00 0.00 O ATOM 497 CB THR A 36 -7.222 -5.221 -2.445 1.00 0.00 C ATOM 498 OG1 THR A 36 -5.951 -5.794 -2.726 1.00 0.00 O ATOM 499 CG2 THR A 36 -8.325 -6.222 -2.794 1.00 0.00 C ATOM 0 H THR A 36 -5.650 -3.272 -2.263 1.00 0.00 H new ATOM 0 HA THR A 36 -7.271 -4.189 -4.335 1.00 0.00 H new ATOM 0 HB THR A 36 -7.281 -4.973 -1.385 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.890 -6.677 -2.304 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.196 -7.127 -2.200 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.298 -5.781 -2.577 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.268 -6.472 -3.853 1.00 0.00 H new ATOM 507 N ILE A 37 -9.130 -3.060 -1.840 1.00 0.00 N ATOM 508 CA ILE A 37 -10.495 -2.512 -1.537 1.00 0.00 C ATOM 509 C ILE A 37 -10.658 -1.110 -2.143 1.00 0.00 C ATOM 510 O ILE A 37 -11.762 -0.624 -2.327 1.00 0.00 O ATOM 511 CB ILE A 37 -10.664 -2.417 -0.024 1.00 0.00 C ATOM 512 CG1 ILE A 37 -10.356 -3.774 0.612 1.00 0.00 C ATOM 513 CG2 ILE A 37 -12.102 -2.014 0.306 1.00 0.00 C ATOM 514 CD1 ILE A 37 -10.599 -3.698 2.120 1.00 0.00 C ATOM 0 H ILE A 37 -8.510 -3.143 -1.034 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.246 -3.175 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.978 -1.668 0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.986 -4.546 0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.322 -4.054 0.413 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.222 -1.946 1.387 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.321 -1.046 -0.145 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.789 -2.762 -0.089 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.380 -4.665 2.573 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.950 -2.938 2.555 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -11.641 -3.437 2.308 1.00 0.00 H new ATOM 526 N GLY A 38 -9.573 -0.463 -2.454 1.00 0.00 N ATOM 527 CA GLY A 38 -9.655 0.907 -3.041 1.00 0.00 C ATOM 528 C GLY A 38 -10.077 0.792 -4.487 1.00 0.00 C ATOM 529 O GLY A 38 -11.206 1.039 -4.832 1.00 0.00 O ATOM 0 H GLY A 38 -8.627 -0.823 -2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.371 1.513 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.689 1.407 -2.968 1.00 0.00 H new ATOM 533 N ILE A 39 -9.184 0.394 -5.338 1.00 0.00 N ATOM 534 CA ILE A 39 -9.545 0.235 -6.760 1.00 0.00 C ATOM 535 C ILE A 39 -10.706 -0.752 -6.866 1.00 0.00 C ATOM 536 O ILE A 39 -11.342 -0.860 -7.892 1.00 0.00 O ATOM 537 CB ILE A 39 -8.341 -0.302 -7.534 1.00 0.00 C ATOM 538 CG1 ILE A 39 -7.296 0.806 -7.683 1.00 0.00 C ATOM 539 CG2 ILE A 39 -8.788 -0.770 -8.920 1.00 0.00 C ATOM 540 CD1 ILE A 39 -6.152 0.565 -6.695 1.00 0.00 C ATOM 0 H ILE A 39 -8.216 0.171 -5.107 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.839 1.197 -7.179 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.908 -1.142 -6.991 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.912 0.824 -8.703 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -7.752 1.778 -7.497 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.928 -1.152 -9.470 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -9.532 -1.560 -8.815 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.223 0.068 -9.464 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.407 1.354 -6.801 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.543 0.569 -5.678 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.690 -0.400 -6.902 1.00 0.00 H new ATOM 552 N LYS A 40 -10.993 -1.486 -5.810 1.00 0.00 N ATOM 553 CA LYS A 40 -12.123 -2.459 -5.883 1.00 0.00 C ATOM 554 C LYS A 40 -13.457 -1.697 -5.984 1.00 0.00 C ATOM 555 O LYS A 40 -14.143 -1.759 -6.988 1.00 0.00 O ATOM 556 CB LYS A 40 -12.129 -3.346 -4.627 1.00 0.00 C ATOM 557 CG LYS A 40 -13.486 -4.050 -4.495 1.00 0.00 C ATOM 558 CD LYS A 40 -13.348 -5.264 -3.574 1.00 0.00 C ATOM 559 CE LYS A 40 -13.375 -6.544 -4.410 1.00 0.00 C ATOM 560 NZ LYS A 40 -14.769 -6.807 -4.872 1.00 0.00 N ATOM 0 H LYS A 40 -10.500 -1.451 -4.918 1.00 0.00 H new ATOM 0 HA LYS A 40 -11.998 -3.087 -6.765 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -11.330 -4.085 -4.689 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -11.936 -2.740 -3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -14.228 -3.359 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -13.841 -4.364 -5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -12.416 -5.204 -3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -14.159 -5.275 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.709 -6.445 -5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -13.012 -7.385 -3.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -14.860 -7.805 -5.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -15.435 -6.602 -4.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -14.985 -6.198 -5.687 1.00 0.00 H new ATOM 574 N LEU A 41 -13.836 -0.989 -4.950 1.00 0.00 N ATOM 575 CA LEU A 41 -15.135 -0.243 -4.993 1.00 0.00 C ATOM 576 C LEU A 41 -15.028 0.967 -5.931 1.00 0.00 C ATOM 577 O LEU A 41 -15.983 1.348 -6.574 1.00 0.00 O ATOM 578 CB LEU A 41 -15.495 0.235 -3.586 1.00 0.00 C ATOM 579 CG LEU A 41 -16.779 -0.458 -3.129 1.00 0.00 C ATOM 580 CD1 LEU A 41 -16.436 -1.809 -2.502 1.00 0.00 C ATOM 581 CD2 LEU A 41 -17.490 0.418 -2.095 1.00 0.00 C ATOM 0 H LEU A 41 -13.308 -0.894 -4.083 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.911 -0.911 -5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.682 0.012 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -15.630 1.317 -3.581 1.00 0.00 H new ATOM 0 HG LEU A 41 -17.433 -0.613 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -17.352 -2.302 -2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -15.929 -2.434 -3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -15.782 -1.656 -1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -18.406 -0.075 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -16.835 0.573 -1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -17.736 1.381 -2.542 1.00 0.00 H new ATOM 593 N PHE A 42 -13.884 1.576 -6.007 1.00 0.00 N ATOM 594 CA PHE A 42 -13.726 2.763 -6.898 1.00 0.00 C ATOM 595 C PHE A 42 -13.798 2.321 -8.362 1.00 0.00 C ATOM 596 O PHE A 42 -14.387 2.985 -9.192 1.00 0.00 O ATOM 597 CB PHE A 42 -12.373 3.424 -6.630 1.00 0.00 C ATOM 598 CG PHE A 42 -12.577 4.660 -5.789 1.00 0.00 C ATOM 599 CD1 PHE A 42 -13.240 4.568 -4.559 1.00 0.00 C ATOM 600 CD2 PHE A 42 -12.105 5.900 -6.239 1.00 0.00 C ATOM 601 CE1 PHE A 42 -13.430 5.715 -3.779 1.00 0.00 C ATOM 602 CE2 PHE A 42 -12.296 7.046 -5.458 1.00 0.00 C ATOM 603 CZ PHE A 42 -12.958 6.954 -4.228 1.00 0.00 C ATOM 0 H PHE A 42 -13.046 1.306 -5.491 1.00 0.00 H new ATOM 0 HA PHE A 42 -14.526 3.476 -6.697 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -11.711 2.727 -6.117 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -11.891 3.687 -7.572 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -13.605 3.612 -4.212 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -11.594 5.972 -7.188 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -13.941 5.644 -2.830 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -11.932 8.002 -5.805 1.00 0.00 H new ATOM 0 HZ PHE A 42 -13.104 7.838 -3.626 1.00 0.00 H new ATOM 613 N LYS A 43 -13.202 1.210 -8.687 1.00 0.00 N ATOM 614 CA LYS A 43 -13.240 0.732 -10.100 1.00 0.00 C ATOM 615 C LYS A 43 -14.592 0.075 -10.389 1.00 0.00 C ATOM 616 O LYS A 43 -14.977 -0.095 -11.529 1.00 0.00 O ATOM 617 CB LYS A 43 -12.125 -0.289 -10.329 1.00 0.00 C ATOM 618 CG LYS A 43 -12.105 -0.698 -11.803 1.00 0.00 C ATOM 619 CD LYS A 43 -12.315 -2.209 -11.915 1.00 0.00 C ATOM 620 CE LYS A 43 -11.276 -2.798 -12.870 1.00 0.00 C ATOM 621 NZ LYS A 43 -11.894 -3.005 -14.210 1.00 0.00 N ATOM 0 H LYS A 43 -12.690 0.611 -8.039 1.00 0.00 H new ATOM 0 HA LYS A 43 -13.099 1.583 -10.767 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.163 0.137 -10.045 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.284 -1.165 -9.699 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -12.887 -0.170 -12.349 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.154 -0.417 -12.257 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -12.226 -2.673 -10.933 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -13.320 -2.421 -12.278 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -10.420 -2.128 -12.952 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -10.903 -3.745 -12.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -11.188 -3.406 -14.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -12.697 -3.660 -14.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.229 -2.094 -14.582 1.00 0.00 H new ATOM 635 N LYS A 44 -15.319 -0.297 -9.368 1.00 0.00 N ATOM 636 CA LYS A 44 -16.642 -0.941 -9.594 1.00 0.00 C ATOM 637 C LYS A 44 -17.683 0.139 -9.893 1.00 0.00 C ATOM 638 O LYS A 44 -18.383 0.085 -10.885 1.00 0.00 O ATOM 639 CB LYS A 44 -17.048 -1.719 -8.341 1.00 0.00 C ATOM 640 CG LYS A 44 -17.303 -3.181 -8.708 1.00 0.00 C ATOM 641 CD LYS A 44 -16.011 -3.808 -9.232 1.00 0.00 C ATOM 642 CE LYS A 44 -15.964 -5.284 -8.841 1.00 0.00 C ATOM 643 NZ LYS A 44 -15.555 -6.098 -10.021 1.00 0.00 N ATOM 0 H LYS A 44 -15.053 -0.182 -8.390 1.00 0.00 H new ATOM 0 HA LYS A 44 -16.580 -1.627 -10.439 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.262 -1.654 -7.589 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -17.945 -1.281 -7.903 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.658 -3.729 -7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -18.084 -3.246 -9.465 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.959 -3.706 -10.316 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.148 -3.285 -8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -15.260 -5.432 -8.022 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.941 -5.608 -8.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.523 -7.103 -9.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -16.243 -5.965 -10.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -14.614 -5.795 -10.342 1.00 0.00 H new ATOM 657 N PHE A 45 -17.779 1.127 -9.048 1.00 0.00 N ATOM 658 CA PHE A 45 -18.764 2.224 -9.286 1.00 0.00 C ATOM 659 C PHE A 45 -18.250 3.509 -8.638 1.00 0.00 C ATOM 660 O PHE A 45 -19.002 4.415 -8.355 1.00 0.00 O ATOM 661 CB PHE A 45 -20.130 1.855 -8.690 1.00 0.00 C ATOM 662 CG PHE A 45 -19.952 1.246 -7.319 1.00 0.00 C ATOM 663 CD1 PHE A 45 -19.954 2.061 -6.181 1.00 0.00 C ATOM 664 CD2 PHE A 45 -19.797 -0.136 -7.188 1.00 0.00 C ATOM 665 CE1 PHE A 45 -19.799 1.490 -4.912 1.00 0.00 C ATOM 666 CE2 PHE A 45 -19.640 -0.707 -5.919 1.00 0.00 C ATOM 667 CZ PHE A 45 -19.641 0.106 -4.781 1.00 0.00 C ATOM 0 H PHE A 45 -17.218 1.224 -8.201 1.00 0.00 H new ATOM 0 HA PHE A 45 -18.881 2.372 -10.359 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -20.758 2.743 -8.623 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -20.643 1.151 -9.345 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -20.075 3.129 -6.282 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -19.798 -0.765 -8.066 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -19.801 2.118 -4.034 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -19.518 -1.775 -5.819 1.00 0.00 H new ATOM 0 HZ PHE A 45 -19.520 -0.334 -3.802 1.00 0.00 H new ATOM 677 N THR A 46 -16.971 3.588 -8.398 1.00 0.00 N ATOM 678 CA THR A 46 -16.395 4.811 -7.768 1.00 0.00 C ATOM 679 C THR A 46 -16.855 4.892 -6.319 1.00 0.00 C ATOM 680 O THR A 46 -16.659 5.888 -5.653 1.00 0.00 O ATOM 681 CB THR A 46 -16.872 6.053 -8.525 1.00 0.00 C ATOM 682 OG1 THR A 46 -16.650 5.871 -9.917 1.00 0.00 O ATOM 683 CG2 THR A 46 -16.096 7.278 -8.040 1.00 0.00 C ATOM 0 H THR A 46 -16.295 2.854 -8.612 1.00 0.00 H new ATOM 0 HA THR A 46 -15.307 4.762 -7.806 1.00 0.00 H new ATOM 0 HB THR A 46 -17.936 6.204 -8.342 1.00 0.00 H new ATOM 0 HG1 THR A 46 -16.956 6.665 -10.404 1.00 0.00 H new ATOM 0 HG21 THR A 46 -16.437 8.162 -8.580 1.00 0.00 H new ATOM 0 HG22 THR A 46 -16.266 7.417 -6.972 1.00 0.00 H new ATOM 0 HG23 THR A 46 -15.032 7.130 -8.222 1.00 0.00 H new ATOM 691 N SER A 47 -17.465 3.846 -5.830 1.00 0.00 N ATOM 692 CA SER A 47 -17.948 3.842 -4.416 1.00 0.00 C ATOM 693 C SER A 47 -19.302 4.567 -4.319 1.00 0.00 C ATOM 694 O SER A 47 -20.195 4.133 -3.620 1.00 0.00 O ATOM 695 CB SER A 47 -16.928 4.541 -3.516 1.00 0.00 C ATOM 696 OG SER A 47 -17.106 4.100 -2.174 1.00 0.00 O ATOM 0 H SER A 47 -17.651 2.989 -6.351 1.00 0.00 H new ATOM 0 HA SER A 47 -18.070 2.809 -4.089 1.00 0.00 H new ATOM 0 HB2 SER A 47 -15.916 4.319 -3.853 1.00 0.00 H new ATOM 0 HB3 SER A 47 -17.054 5.622 -3.576 1.00 0.00 H new ATOM 0 HG SER A 47 -16.453 4.545 -1.594 1.00 0.00 H new ATOM 702 N LYS A 48 -19.462 5.675 -5.005 1.00 0.00 N ATOM 703 CA LYS A 48 -20.759 6.414 -4.928 1.00 0.00 C ATOM 704 C LYS A 48 -21.246 6.802 -6.334 1.00 0.00 C ATOM 705 O LYS A 48 -22.312 7.363 -6.491 1.00 0.00 O ATOM 706 CB LYS A 48 -20.566 7.686 -4.101 1.00 0.00 C ATOM 707 CG LYS A 48 -20.571 7.339 -2.613 1.00 0.00 C ATOM 708 CD LYS A 48 -19.801 8.410 -1.840 1.00 0.00 C ATOM 709 CE LYS A 48 -19.921 8.143 -0.340 1.00 0.00 C ATOM 710 NZ LYS A 48 -18.663 8.562 0.341 1.00 0.00 N ATOM 0 H LYS A 48 -18.756 6.095 -5.609 1.00 0.00 H new ATOM 0 HA LYS A 48 -21.502 5.767 -4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.625 8.166 -4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -21.361 8.398 -4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -21.596 7.276 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -20.115 6.362 -2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -18.753 8.405 -2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -20.195 9.398 -2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -20.769 8.690 0.071 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -20.108 7.084 -0.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -18.744 8.381 1.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.863 8.021 -0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -18.503 9.577 0.181 1.00 0.00 H new ATOM 724 N ALA A 49 -20.480 6.518 -7.355 1.00 0.00 N ATOM 725 CA ALA A 49 -20.920 6.888 -8.735 1.00 0.00 C ATOM 726 C ALA A 49 -21.906 5.838 -9.263 1.00 0.00 C ATOM 727 O ALA A 49 -23.106 6.010 -9.186 1.00 0.00 O ATOM 728 CB ALA A 49 -19.702 6.964 -9.661 1.00 0.00 C ATOM 0 H ALA A 49 -19.576 6.050 -7.295 1.00 0.00 H new ATOM 0 HA ALA A 49 -21.412 7.860 -8.707 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -20.026 7.234 -10.666 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.008 7.718 -9.289 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -19.204 5.995 -9.688 1.00 0.00 H new ATOM 734 N SER A 50 -21.412 4.754 -9.801 1.00 0.00 N ATOM 735 CA SER A 50 -22.327 3.703 -10.330 1.00 0.00 C ATOM 736 C SER A 50 -21.509 2.611 -11.020 1.00 0.00 C ATOM 737 O SER A 50 -20.482 2.940 -11.593 1.00 0.00 O ATOM 738 CB SER A 50 -23.293 4.328 -11.335 1.00 0.00 C ATOM 739 OG SER A 50 -24.615 4.270 -10.814 1.00 0.00 O ATOM 740 OXT SER A 50 -21.923 1.465 -10.966 1.00 0.00 O ATOM 0 H SER A 50 -20.417 4.552 -9.896 1.00 0.00 H new ATOM 0 HA SER A 50 -22.891 3.266 -9.506 1.00 0.00 H new ATOM 0 HB2 SER A 50 -23.012 5.363 -11.532 1.00 0.00 H new ATOM 0 HB3 SER A 50 -23.241 3.797 -12.286 1.00 0.00 H new ATOM 0 HG SER A 50 -24.675 4.830 -10.012 1.00 0.00 H new