USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 160 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -114:sc= -1.98 (180deg=-3.77!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 134:sc= -1.32 (180deg=-4.47!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -51:sc= 0.347 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.772 3.381 -8.659 1.00 0.00 N ATOM 72 CA CYS A 5 3.441 3.908 -8.385 1.00 0.00 C ATOM 73 C CYS A 5 3.348 4.436 -6.956 1.00 0.00 C ATOM 74 O CYS A 5 4.358 4.563 -6.264 1.00 0.00 O ATOM 75 CB CYS A 5 2.385 2.824 -8.609 1.00 0.00 C ATOM 76 SG CYS A 5 2.639 1.840 -10.121 1.00 0.00 S ATOM 0 HA CYS A 5 3.256 4.734 -9.072 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.379 2.154 -7.749 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.402 3.293 -8.654 1.00 0.00 H new ATOM 81 N TRP A 6 2.131 4.741 -6.522 1.00 0.00 N ATOM 82 CA TRP A 6 1.906 5.255 -5.176 1.00 0.00 C ATOM 83 C TRP A 6 0.471 4.999 -4.728 1.00 0.00 C ATOM 84 O TRP A 6 0.226 4.622 -3.582 1.00 0.00 O ATOM 85 CB TRP A 6 2.211 6.753 -5.122 1.00 0.00 C ATOM 86 CG TRP A 6 2.905 7.172 -3.862 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.233 7.452 -3.711 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.306 7.359 -2.575 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.496 7.800 -2.408 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.330 7.752 -1.691 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.003 7.234 -2.083 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.090 8.018 -0.346 1.00 0.00 C ATOM 93 CZ3 TRP A 6 0.767 7.498 -0.748 1.00 0.00 C ATOM 94 CH2 TRP A 6 1.806 7.888 0.108 1.00 0.00 C ATOM 0 H TRP A 6 1.285 4.641 -7.082 1.00 0.00 H new ATOM 0 HA TRP A 6 2.578 4.730 -4.497 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.832 7.021 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.279 7.310 -5.218 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.969 7.407 -4.500 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.411 8.053 -2.035 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.195 6.936 -2.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.889 8.317 0.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.235 7.402 -0.357 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.589 8.090 1.146 1.00 0.00 H new ATOM 105 N TYR A 7 -0.474 5.206 -5.639 1.00 0.00 N ATOM 106 CA TYR A 7 -1.885 4.999 -5.336 1.00 0.00 C ATOM 107 C TYR A 7 -2.750 5.265 -6.564 1.00 0.00 C ATOM 108 O TYR A 7 -2.245 5.383 -7.681 1.00 0.00 O ATOM 109 CB TYR A 7 -2.320 5.909 -4.186 1.00 0.00 C ATOM 110 CG TYR A 7 -3.202 5.220 -3.169 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.767 4.084 -2.499 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.471 5.706 -2.879 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.570 3.451 -1.570 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.280 5.080 -1.950 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.825 3.953 -1.299 1.00 0.00 C ATOM 116 OH TYR A 7 -5.628 3.326 -0.373 1.00 0.00 O ATOM 0 H TYR A 7 -0.288 5.517 -6.593 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.018 3.959 -5.038 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.433 6.295 -3.683 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.853 6.767 -4.595 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.784 3.689 -2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.831 6.588 -3.388 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.217 2.568 -1.059 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.263 5.471 -1.735 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.479 3.807 -0.299 1.00 0.00 H new ATOM 126 N THR A 8 -4.059 5.358 -6.350 1.00 0.00 N ATOM 127 CA THR A 8 -4.996 5.609 -7.437 1.00 0.00 C ATOM 128 C THR A 8 -5.361 7.087 -7.519 1.00 0.00 C ATOM 129 O THR A 8 -6.420 7.448 -8.032 1.00 0.00 O ATOM 130 CB THR A 8 -6.285 4.783 -7.270 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.968 3.474 -6.783 1.00 0.00 O ATOM 132 CG2 THR A 8 -7.031 4.671 -8.591 1.00 0.00 C ATOM 0 H THR A 8 -4.494 5.263 -5.432 1.00 0.00 H new ATOM 0 HA THR A 8 -4.497 5.309 -8.359 1.00 0.00 H new ATOM 0 HB THR A 8 -6.926 5.293 -6.551 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.793 2.955 -6.678 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.938 4.083 -8.448 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.296 5.667 -8.945 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.394 4.182 -9.328 1.00 0.00 H new ATOM 140 N LEU A 9 -4.476 7.938 -7.010 1.00 0.00 N ATOM 141 CA LEU A 9 -4.705 9.379 -7.026 1.00 0.00 C ATOM 142 C LEU A 9 -4.657 9.922 -8.451 1.00 0.00 C ATOM 143 O LEU A 9 -5.296 10.926 -8.764 1.00 0.00 O ATOM 144 CB LEU A 9 -3.662 10.090 -6.162 1.00 0.00 C ATOM 145 CG LEU A 9 -4.071 10.377 -4.717 1.00 0.00 C ATOM 146 CD1 LEU A 9 -5.147 11.451 -4.669 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.555 9.104 -4.037 1.00 0.00 C ATOM 0 H LEU A 9 -3.594 7.655 -6.582 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.697 9.569 -6.617 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.756 9.484 -6.149 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.406 11.035 -6.641 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.197 10.744 -4.179 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.425 11.641 -3.632 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.765 12.369 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.023 11.114 -5.223 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.842 9.327 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.416 8.708 -4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.755 8.364 -4.038 1.00 0.00 H new ATOM 159 N ALA A 10 -3.898 9.250 -9.310 1.00 0.00 N ATOM 160 CA ALA A 10 -3.771 9.662 -10.702 1.00 0.00 C ATOM 161 C ALA A 10 -3.086 11.020 -10.812 1.00 0.00 C ATOM 162 O ALA A 10 -3.680 11.989 -11.284 1.00 0.00 O ATOM 163 CB ALA A 10 -5.139 9.703 -11.367 1.00 0.00 C ATOM 0 H ALA A 10 -3.362 8.417 -9.066 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.151 8.929 -11.217 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.029 10.012 -12.406 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.592 8.712 -11.329 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.777 10.414 -10.842 1.00 0.00 H new ATOM 169 N MET A 11 -1.834 11.083 -10.371 1.00 0.00 N ATOM 170 CA MET A 11 -1.068 12.324 -10.421 1.00 0.00 C ATOM 171 C MET A 11 -1.084 12.917 -11.826 1.00 0.00 C ATOM 172 O MET A 11 -1.721 13.942 -12.071 1.00 0.00 O ATOM 173 CB MET A 11 0.375 12.076 -9.976 1.00 0.00 C ATOM 174 CG MET A 11 0.486 11.461 -8.590 1.00 0.00 C ATOM 175 SD MET A 11 0.251 12.670 -7.273 1.00 0.00 S ATOM 176 CE MET A 11 -0.986 11.846 -6.274 1.00 0.00 C ATOM 0 H MET A 11 -1.328 10.290 -9.975 1.00 0.00 H new ATOM 0 HA MET A 11 -1.534 13.036 -9.740 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.861 11.418 -10.697 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.918 13.021 -9.990 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.256 10.669 -8.488 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.466 10.996 -8.480 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.916 12.414 -6.305 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.160 10.843 -6.664 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.636 11.779 -5.244 1.00 0.00 H new ATOM 186 N CYS A 12 -0.380 12.266 -12.746 1.00 0.00 N ATOM 187 CA CYS A 12 -0.313 12.729 -14.127 1.00 0.00 C ATOM 188 C CYS A 12 -1.712 12.934 -14.701 1.00 0.00 C ATOM 189 O CYS A 12 -2.687 12.376 -14.201 1.00 0.00 O ATOM 190 CB CYS A 12 0.461 11.726 -14.986 1.00 0.00 C ATOM 191 SG CYS A 12 -0.439 10.176 -15.311 1.00 0.00 S ATOM 0 H CYS A 12 0.152 11.416 -12.560 1.00 0.00 H new ATOM 0 HA CYS A 12 0.209 13.686 -14.138 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.710 12.195 -15.938 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.403 11.490 -14.490 1.00 0.00 H new ATOM 196 N GLY A 13 -1.801 13.739 -15.755 1.00 0.00 N ATOM 197 CA GLY A 13 -3.083 14.004 -16.380 1.00 0.00 C ATOM 198 C GLY A 13 -3.698 15.308 -15.912 1.00 0.00 C ATOM 199 O GLY A 13 -4.365 16.000 -16.681 1.00 0.00 O ATOM 0 H GLY A 13 -1.008 14.212 -16.187 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.957 14.033 -17.462 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.767 13.184 -16.161 1.00 0.00 H new ATOM 203 N ALA A 14 -3.475 15.645 -14.646 1.00 0.00 N ATOM 204 CA ALA A 14 -4.012 16.874 -14.076 1.00 0.00 C ATOM 205 C ALA A 14 -2.965 17.983 -14.078 1.00 0.00 C ATOM 206 O ALA A 14 -3.037 18.919 -13.283 1.00 0.00 O ATOM 207 CB ALA A 14 -4.517 16.625 -12.662 1.00 0.00 C ATOM 0 H ALA A 14 -2.926 15.083 -13.995 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.848 17.197 -14.696 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.915 17.552 -12.249 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.303 15.870 -12.684 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.695 16.274 -12.039 1.00 0.00 H new ATOM 213 N GLY A 15 -1.991 17.870 -14.976 1.00 0.00 N ATOM 214 CA GLY A 15 -0.943 18.869 -15.063 1.00 0.00 C ATOM 215 C GLY A 15 0.347 18.415 -14.409 1.00 0.00 C ATOM 216 O GLY A 15 1.414 18.969 -14.675 1.00 0.00 O ATOM 0 H GLY A 15 -1.909 17.104 -15.645 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.753 19.102 -16.111 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.283 19.790 -14.589 1.00 0.00 H new ATOM 220 N TYR A 16 0.250 17.406 -13.551 1.00 0.00 N ATOM 221 CA TYR A 16 1.417 16.880 -12.854 1.00 0.00 C ATOM 222 C TYR A 16 2.527 16.526 -13.840 1.00 0.00 C ATOM 223 O TYR A 16 3.711 16.587 -13.507 1.00 0.00 O ATOM 224 CB TYR A 16 1.035 15.646 -12.035 1.00 0.00 C ATOM 225 CG TYR A 16 0.706 15.955 -10.592 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.477 16.599 -10.251 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.578 15.603 -9.569 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.782 16.884 -8.934 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.281 15.883 -8.249 1.00 0.00 C ATOM 230 CZ TYR A 16 0.100 16.524 -7.937 1.00 0.00 C ATOM 231 OH TYR A 16 -0.200 16.805 -6.624 1.00 0.00 O ATOM 0 H TYR A 16 -0.626 16.936 -13.321 1.00 0.00 H new ATOM 0 HA TYR A 16 1.786 17.654 -12.181 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.175 15.164 -12.500 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.857 14.931 -12.066 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.170 16.882 -11.029 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.504 15.102 -9.810 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.706 17.386 -8.687 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.970 15.602 -7.466 1.00 0.00 H new ATOM 0 HH TYR A 16 0.525 16.485 -6.047 1.00 0.00 H new ATOM 241 N ASP A 17 2.135 16.158 -15.054 1.00 0.00 N ATOM 242 CA ASP A 17 3.095 15.796 -16.091 1.00 0.00 C ATOM 243 C ASP A 17 2.874 16.627 -17.350 1.00 0.00 C ATOM 244 O ASP A 17 2.049 17.541 -17.366 1.00 0.00 O ATOM 245 CB ASP A 17 2.983 14.307 -16.422 1.00 0.00 C ATOM 246 CG ASP A 17 3.325 13.423 -15.238 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.642 13.533 -14.198 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.274 12.621 -15.352 1.00 0.00 O ATOM 0 H ASP A 17 1.159 16.102 -15.345 1.00 0.00 H new ATOM 0 HA ASP A 17 4.096 16.002 -15.712 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.969 14.087 -16.755 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.649 14.071 -17.252 1.00 0.00 H new ATOM 253 N SER A 18 3.618 16.306 -18.403 1.00 0.00 N ATOM 254 CA SER A 18 3.508 17.026 -19.666 1.00 0.00 C ATOM 255 C SER A 18 2.363 16.472 -20.510 1.00 0.00 C ATOM 256 O SER A 18 2.656 15.505 -21.211 1.00 0.00 O ATOM 257 CB SER A 18 4.821 16.936 -20.446 1.00 0.00 C ATOM 258 OG SER A 18 5.691 18.002 -20.105 1.00 0.00 O ATOM 0 H SER A 18 4.304 15.551 -18.407 1.00 0.00 H new ATOM 0 HA SER A 18 3.298 18.072 -19.442 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.308 15.984 -20.236 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.614 16.959 -21.516 1.00 0.00 H new ATOM 0 HG SER A 18 6.524 17.921 -20.616 1.00 0.00 H new ATOM 263 N GLY A 19 1.227 16.512 -19.795 1.00 0.00 N ATOM 264 CA GLY A 19 0.268 15.424 -19.850 1.00 0.00 C ATOM 265 C GLY A 19 0.874 14.145 -20.393 1.00 0.00 C ATOM 266 O GLY A 19 0.665 13.793 -21.555 1.00 0.00 O ATOM 0 H GLY A 19 0.962 17.282 -19.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.126 15.240 -18.851 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.575 15.718 -20.476 1.00 0.00 H new ATOM 270 N THR A 20 1.629 13.445 -19.551 1.00 0.00 N ATOM 271 CA THR A 20 2.270 12.200 -19.953 1.00 0.00 C ATOM 272 C THR A 20 2.469 11.274 -18.759 1.00 0.00 C ATOM 273 O THR A 20 2.853 11.715 -17.675 1.00 0.00 O ATOM 274 CB THR A 20 3.634 12.459 -20.620 1.00 0.00 C ATOM 275 OG1 THR A 20 4.096 11.269 -21.269 1.00 0.00 O ATOM 276 CG2 THR A 20 4.660 12.915 -19.594 1.00 0.00 C ATOM 0 H THR A 20 1.811 13.720 -18.586 1.00 0.00 H new ATOM 0 HA THR A 20 1.607 11.722 -20.674 1.00 0.00 H new ATOM 0 HB THR A 20 3.508 13.250 -21.360 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.963 11.443 -21.692 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.615 13.092 -20.088 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.319 13.837 -19.123 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.782 12.143 -18.834 1.00 0.00 H new ATOM 284 N CYS A 21 2.207 9.987 -18.963 1.00 0.00 N ATOM 285 CA CYS A 21 2.358 8.997 -17.904 1.00 0.00 C ATOM 286 C CYS A 21 3.262 7.853 -18.353 1.00 0.00 C ATOM 287 O CYS A 21 3.816 7.880 -19.452 1.00 0.00 O ATOM 288 CB CYS A 21 0.990 8.450 -17.490 1.00 0.00 C ATOM 289 SG CYS A 21 -0.280 9.732 -17.243 1.00 0.00 S ATOM 0 H CYS A 21 1.889 9.605 -19.854 1.00 0.00 H new ATOM 0 HA CYS A 21 2.821 9.486 -17.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.643 7.753 -18.253 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.102 7.882 -16.566 1.00 0.00 H new ATOM 294 N ASP A 22 3.405 6.849 -17.495 1.00 0.00 N ATOM 295 CA ASP A 22 4.240 5.694 -17.803 1.00 0.00 C ATOM 296 C ASP A 22 3.800 4.474 -16.999 1.00 0.00 C ATOM 297 O ASP A 22 3.169 3.561 -17.532 1.00 0.00 O ATOM 298 CB ASP A 22 5.709 6.008 -17.514 1.00 0.00 C ATOM 299 CG ASP A 22 6.529 6.160 -18.780 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.339 5.349 -19.710 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.361 7.089 -18.840 1.00 0.00 O ATOM 0 H ASP A 22 2.954 6.812 -16.581 1.00 0.00 H new ATOM 0 HA ASP A 22 4.126 5.468 -18.863 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.773 6.927 -16.931 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.134 5.212 -16.903 1.00 0.00 H new ATOM 306 N TYR A 23 4.137 4.466 -15.714 1.00 0.00 N ATOM 307 CA TYR A 23 3.780 3.358 -14.837 1.00 0.00 C ATOM 308 C TYR A 23 2.266 3.249 -14.687 1.00 0.00 C ATOM 309 O TYR A 23 1.735 2.176 -14.398 1.00 0.00 O ATOM 310 CB TYR A 23 4.429 3.537 -13.464 1.00 0.00 C ATOM 311 CG TYR A 23 5.882 3.950 -13.529 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.810 3.187 -14.227 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.327 5.102 -12.893 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.139 3.560 -14.289 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.653 5.483 -12.952 1.00 0.00 C ATOM 316 CZ TYR A 23 8.555 4.709 -13.651 1.00 0.00 C ATOM 317 OH TYR A 23 9.878 5.085 -13.710 1.00 0.00 O ATOM 0 H TYR A 23 4.657 5.215 -15.257 1.00 0.00 H new ATOM 0 HA TYR A 23 4.149 2.437 -15.288 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.872 4.287 -12.903 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.351 2.602 -12.910 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.487 2.287 -14.730 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.624 5.710 -12.343 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.848 2.955 -14.834 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.982 6.383 -12.453 1.00 0.00 H new ATOM 0 HH TYR A 23 10.004 5.918 -13.209 1.00 0.00 H new ATOM 327 N MET A 24 1.576 4.367 -14.885 1.00 0.00 N ATOM 328 CA MET A 24 0.122 4.398 -14.773 1.00 0.00 C ATOM 329 C MET A 24 -0.523 3.498 -15.822 1.00 0.00 C ATOM 330 O MET A 24 -1.460 2.756 -15.526 1.00 0.00 O ATOM 331 CB MET A 24 -0.392 5.831 -14.927 1.00 0.00 C ATOM 332 CG MET A 24 -0.105 6.713 -13.723 1.00 0.00 C ATOM 333 SD MET A 24 1.497 7.534 -13.830 1.00 0.00 S ATOM 334 CE MET A 24 2.489 6.478 -12.777 1.00 0.00 C ATOM 0 H MET A 24 2.000 5.264 -15.124 1.00 0.00 H new ATOM 0 HA MET A 24 -0.150 4.027 -13.785 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.063 6.278 -15.811 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.468 5.806 -15.100 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.889 7.465 -13.633 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.139 6.107 -12.817 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.435 6.257 -13.271 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.682 6.985 -11.832 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.954 5.548 -12.587 1.00 0.00 H new ATOM 344 N TYR A 25 -0.016 3.569 -17.048 1.00 0.00 N ATOM 345 CA TYR A 25 -0.545 2.762 -18.141 1.00 0.00 C ATOM 346 C TYR A 25 -0.265 1.280 -17.910 1.00 0.00 C ATOM 347 O TYR A 25 -0.789 0.420 -18.618 1.00 0.00 O ATOM 348 CB TYR A 25 0.065 3.206 -19.472 1.00 0.00 C ATOM 349 CG TYR A 25 -0.565 4.458 -20.039 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.609 5.633 -19.300 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.117 4.465 -21.314 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.184 6.779 -19.814 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.693 5.606 -21.837 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.725 6.761 -21.083 1.00 0.00 C ATOM 355 OH TYR A 25 -2.299 7.900 -21.600 1.00 0.00 O ATOM 0 H TYR A 25 0.760 4.177 -17.310 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.625 2.908 -18.177 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.133 3.377 -19.334 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.037 2.398 -20.196 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.186 5.651 -18.306 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.095 3.562 -21.906 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.210 7.684 -19.226 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.116 5.594 -22.831 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.631 7.718 -22.504 1.00 0.00 H new ATOM 365 N SER A 26 0.564 0.990 -16.912 1.00 0.00 N ATOM 366 CA SER A 26 0.917 -0.387 -16.588 1.00 0.00 C ATOM 367 C SER A 26 -0.112 -1.004 -15.645 1.00 0.00 C ATOM 368 O SER A 26 0.207 -1.891 -14.853 1.00 0.00 O ATOM 369 CB SER A 26 2.307 -0.443 -15.951 1.00 0.00 C ATOM 370 OG SER A 26 2.791 -1.774 -15.901 1.00 0.00 O ATOM 0 H SER A 26 1.003 1.690 -16.314 1.00 0.00 H new ATOM 0 HA SER A 26 0.926 -0.961 -17.514 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.998 0.177 -16.522 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.266 -0.029 -14.943 1.00 0.00 H new ATOM 0 HG SER A 26 2.115 -2.353 -15.490 1.00 0.00 H new ATOM 376 N HIS A 27 -1.350 -0.528 -15.737 1.00 0.00 N ATOM 377 CA HIS A 27 -2.428 -1.032 -14.893 1.00 0.00 C ATOM 378 C HIS A 27 -2.061 -0.918 -13.417 1.00 0.00 C ATOM 379 O HIS A 27 -2.143 -1.892 -12.669 1.00 0.00 O ATOM 380 CB HIS A 27 -2.739 -2.488 -15.242 1.00 0.00 C ATOM 381 CG HIS A 27 -4.118 -2.917 -14.849 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.398 -3.553 -13.658 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.301 -2.796 -15.495 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.692 -3.807 -13.590 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.264 -3.357 -14.692 1.00 0.00 N ATOM 0 H HIS A 27 -1.631 0.206 -16.387 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.314 -0.425 -15.077 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.616 -2.630 -16.316 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.012 -3.134 -14.749 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.459 -2.342 -16.462 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.197 -4.299 -12.772 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.258 -3.416 -14.911 1.00 0.00 H new ATOM 393 N CYS A 28 -1.654 0.278 -13.004 1.00 0.00 N ATOM 394 CA CYS A 28 -1.273 0.520 -11.618 1.00 0.00 C ATOM 395 C CYS A 28 -2.206 1.537 -10.967 1.00 0.00 C ATOM 396 O CYS A 28 -2.264 1.648 -9.742 1.00 0.00 O ATOM 397 CB CYS A 28 0.172 1.017 -11.544 1.00 0.00 C ATOM 398 SG CYS A 28 1.092 0.416 -10.091 1.00 0.00 S ATOM 0 H CYS A 28 -1.580 1.095 -13.610 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.355 -0.422 -11.075 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.698 0.708 -12.447 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.170 2.107 -11.534 1.00 0.00 H new ATOM 403 N PHE A 29 -2.935 2.277 -11.795 1.00 0.00 N ATOM 404 CA PHE A 29 -3.866 3.286 -11.301 1.00 0.00 C ATOM 405 C PHE A 29 -5.297 2.954 -11.713 1.00 0.00 C ATOM 406 O PHE A 29 -6.255 3.374 -11.065 1.00 0.00 O ATOM 407 CB PHE A 29 -3.479 4.669 -11.828 1.00 0.00 C ATOM 408 CG PHE A 29 -2.329 5.292 -11.089 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.114 4.633 -10.989 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.462 6.537 -10.496 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.055 5.203 -10.309 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.406 7.113 -9.815 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.201 6.445 -9.722 1.00 0.00 C ATOM 0 H PHE A 29 -2.900 2.198 -12.811 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.812 3.292 -10.212 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.221 4.587 -12.884 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.344 5.329 -11.762 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.994 3.663 -11.448 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.402 7.064 -10.567 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.886 4.678 -10.236 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.523 8.084 -9.356 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.626 6.893 -9.191 1.00 0.00 H new ATOM 423 N GLY A 30 -5.434 2.197 -12.798 1.00 0.00 N ATOM 424 CA GLY A 30 -6.750 1.822 -13.280 1.00 0.00 C ATOM 425 C GLY A 30 -7.377 2.894 -14.148 1.00 0.00 C ATOM 426 O GLY A 30 -8.599 3.044 -14.178 1.00 0.00 O ATOM 0 H GLY A 30 -4.657 1.837 -13.351 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.674 0.896 -13.850 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.401 1.621 -12.429 1.00 0.00 H new