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 -125:sc= -0.264 (180deg=-0.605) 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 139:sc= -1.12 (180deg=-3.77!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.859 3.231 -8.689 1.00 0.00 N ATOM 72 CA CYS A 5 3.548 3.811 -8.425 1.00 0.00 C ATOM 73 C CYS A 5 3.451 4.303 -6.984 1.00 0.00 C ATOM 74 O CYS A 5 4.451 4.362 -6.269 1.00 0.00 O ATOM 75 CB CYS A 5 2.447 2.785 -8.701 1.00 0.00 C ATOM 76 SG CYS A 5 2.671 1.852 -10.249 1.00 0.00 S ATOM 0 HA CYS A 5 3.415 4.663 -9.091 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.403 2.082 -7.869 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.486 3.299 -8.735 1.00 0.00 H new ATOM 81 N TRP A 6 2.241 4.656 -6.566 1.00 0.00 N ATOM 82 CA TRP A 6 2.013 5.142 -5.210 1.00 0.00 C ATOM 83 C TRP A 6 0.581 4.865 -4.765 1.00 0.00 C ATOM 84 O TRP A 6 0.348 4.364 -3.665 1.00 0.00 O ATOM 85 CB TRP A 6 2.304 6.642 -5.128 1.00 0.00 C ATOM 86 CG TRP A 6 3.044 7.036 -3.886 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.373 7.333 -3.783 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.496 7.176 -2.571 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.685 7.648 -2.482 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.551 7.560 -1.719 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.218 7.016 -2.029 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.364 7.784 -0.357 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.034 7.238 -0.678 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.102 7.620 0.145 1.00 0.00 C ATOM 0 H TRP A 6 1.403 4.615 -7.146 1.00 0.00 H new ATOM 0 HA TRP A 6 2.690 4.610 -4.542 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.887 6.940 -6.000 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.363 7.190 -5.171 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.076 7.322 -4.603 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.611 7.906 -2.140 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.388 6.724 -2.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.186 8.077 0.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.051 7.115 -0.249 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.925 7.788 1.197 1.00 0.00 H new ATOM 105 N TYR A 7 -0.375 5.195 -5.627 1.00 0.00 N ATOM 106 CA TYR A 7 -1.785 4.983 -5.321 1.00 0.00 C ATOM 107 C TYR A 7 -2.658 5.298 -6.532 1.00 0.00 C ATOM 108 O TYR A 7 -2.162 5.446 -7.649 1.00 0.00 O ATOM 109 CB TYR A 7 -2.207 5.851 -4.135 1.00 0.00 C ATOM 110 CG TYR A 7 -3.097 5.132 -3.145 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.702 3.929 -2.573 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.331 5.656 -2.783 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.512 3.268 -1.669 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.146 5.004 -1.878 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.732 3.810 -1.325 1.00 0.00 C ATOM 116 OH TYR A 7 -5.542 3.156 -0.425 1.00 0.00 O ATOM 0 H TYR A 7 -0.199 5.610 -6.542 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.921 3.933 -5.061 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.315 6.205 -3.619 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.730 6.732 -4.508 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.746 3.503 -2.839 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.659 6.589 -3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.191 2.333 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.102 5.427 -1.605 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.365 3.671 -0.291 1.00 0.00 H new ATOM 126 N THR A 8 -3.964 5.400 -6.302 1.00 0.00 N ATOM 127 CA THR A 8 -4.907 5.697 -7.372 1.00 0.00 C ATOM 128 C THR A 8 -5.282 7.174 -7.380 1.00 0.00 C ATOM 129 O THR A 8 -6.359 7.550 -7.847 1.00 0.00 O ATOM 130 CB THR A 8 -6.190 4.854 -7.239 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.862 3.526 -6.817 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.942 4.801 -8.561 1.00 0.00 C ATOM 0 H THR A 8 -4.392 5.281 -5.384 1.00 0.00 H new ATOM 0 HA THR A 8 -4.411 5.446 -8.310 1.00 0.00 H new ATOM 0 HB THR A 8 -6.831 5.323 -6.493 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.683 2.997 -6.733 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.844 4.201 -8.443 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.216 5.811 -8.865 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.305 4.353 -9.324 1.00 0.00 H new ATOM 140 N LEU A 9 -4.388 8.009 -6.862 1.00 0.00 N ATOM 141 CA LEU A 9 -4.625 9.448 -6.811 1.00 0.00 C ATOM 142 C LEU A 9 -4.697 10.038 -8.216 1.00 0.00 C ATOM 143 O LEU A 9 -5.370 11.043 -8.443 1.00 0.00 O ATOM 144 CB LEU A 9 -3.519 10.138 -6.011 1.00 0.00 C ATOM 145 CG LEU A 9 -3.825 10.409 -4.538 1.00 0.00 C ATOM 146 CD1 LEU A 9 -4.904 11.471 -4.403 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.246 9.126 -3.836 1.00 0.00 C ATOM 0 H LEU A 9 -3.493 7.715 -6.471 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.582 9.617 -6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.620 9.524 -6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.287 11.087 -6.494 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.918 10.780 -4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.108 11.650 -3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.564 12.396 -4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.814 11.129 -4.896 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.460 9.338 -2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.139 8.725 -4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.441 8.394 -3.901 1.00 0.00 H new ATOM 159 N ALA A 10 -4.000 9.406 -9.154 1.00 0.00 N ATOM 160 CA ALA A 10 -3.989 9.866 -10.537 1.00 0.00 C ATOM 161 C ALA A 10 -3.340 11.241 -10.653 1.00 0.00 C ATOM 162 O ALA A 10 -3.982 12.209 -11.058 1.00 0.00 O ATOM 163 CB ALA A 10 -5.404 9.900 -11.094 1.00 0.00 C ATOM 0 H ALA A 10 -3.436 8.574 -8.981 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.397 9.163 -11.123 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.380 10.245 -12.128 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.834 8.899 -11.056 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.013 10.580 -10.498 1.00 0.00 H new ATOM 169 N MET A 11 -2.062 11.319 -10.294 1.00 0.00 N ATOM 170 CA MET A 11 -1.327 12.577 -10.358 1.00 0.00 C ATOM 171 C MET A 11 -1.231 13.078 -11.796 1.00 0.00 C ATOM 172 O MET A 11 -1.840 14.086 -12.154 1.00 0.00 O ATOM 173 CB MET A 11 0.076 12.402 -9.773 1.00 0.00 C ATOM 174 CG MET A 11 0.088 11.709 -8.420 1.00 0.00 C ATOM 175 SD MET A 11 0.953 10.127 -8.458 1.00 0.00 S ATOM 176 CE MET A 11 0.233 9.313 -7.034 1.00 0.00 C ATOM 0 H MET A 11 -1.515 10.527 -9.956 1.00 0.00 H new ATOM 0 HA MET A 11 -1.870 13.317 -9.769 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.683 11.827 -10.472 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.545 13.381 -9.675 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.563 12.361 -7.686 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.938 11.550 -8.088 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.026 8.992 -6.359 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.428 10.006 -6.514 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.338 8.444 -7.362 1.00 0.00 H new ATOM 186 N CYS A 12 -0.464 12.368 -12.616 1.00 0.00 N ATOM 187 CA CYS A 12 -0.288 12.741 -14.014 1.00 0.00 C ATOM 188 C CYS A 12 -1.636 12.858 -14.719 1.00 0.00 C ATOM 189 O CYS A 12 -2.630 12.282 -14.281 1.00 0.00 O ATOM 190 CB CYS A 12 0.588 11.711 -14.732 1.00 0.00 C ATOM 191 SG CYS A 12 -0.247 10.126 -15.061 1.00 0.00 S ATOM 0 H CYS A 12 0.046 11.530 -12.336 1.00 0.00 H new ATOM 0 HA CYS A 12 0.205 13.713 -14.046 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.927 12.134 -15.678 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.477 11.523 -14.130 1.00 0.00 H new ATOM 196 N GLY A 13 -1.660 13.610 -15.816 1.00 0.00 N ATOM 197 CA GLY A 13 -2.890 13.790 -16.564 1.00 0.00 C ATOM 198 C GLY A 13 -3.654 15.027 -16.136 1.00 0.00 C ATOM 199 O GLY A 13 -4.448 15.571 -16.902 1.00 0.00 O ATOM 0 H GLY A 13 -0.850 14.097 -16.199 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.658 13.860 -17.627 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.523 12.912 -16.433 1.00 0.00 H new ATOM 203 N ALA A 14 -3.415 15.472 -14.906 1.00 0.00 N ATOM 204 CA ALA A 14 -4.086 16.652 -14.377 1.00 0.00 C ATOM 205 C ALA A 14 -3.126 17.833 -14.279 1.00 0.00 C ATOM 206 O ALA A 14 -3.298 18.718 -13.443 1.00 0.00 O ATOM 207 CB ALA A 14 -4.692 16.349 -13.014 1.00 0.00 C ATOM 0 H ALA A 14 -2.761 15.032 -14.258 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.886 16.923 -15.066 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.190 17.240 -12.631 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.417 15.541 -13.110 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.903 16.049 -12.324 1.00 0.00 H new ATOM 213 N GLY A 15 -2.112 17.838 -15.140 1.00 0.00 N ATOM 214 CA GLY A 15 -1.139 18.914 -15.133 1.00 0.00 C ATOM 215 C GLY A 15 0.166 18.512 -14.474 1.00 0.00 C ATOM 216 O GLY A 15 1.207 19.120 -14.720 1.00 0.00 O ATOM 0 H GLY A 15 -1.948 17.116 -15.842 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.943 19.229 -16.158 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.557 19.774 -14.610 1.00 0.00 H new ATOM 220 N TYR A 16 0.109 17.486 -13.632 1.00 0.00 N ATOM 221 CA TYR A 16 1.294 17.006 -12.931 1.00 0.00 C ATOM 222 C TYR A 16 2.413 16.679 -13.915 1.00 0.00 C ATOM 223 O TYR A 16 3.595 16.816 -13.596 1.00 0.00 O ATOM 224 CB TYR A 16 0.954 15.769 -12.099 1.00 0.00 C ATOM 225 CG TYR A 16 0.658 16.077 -10.648 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.601 16.514 -10.253 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.636 15.931 -9.673 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.875 16.798 -8.930 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.370 16.211 -8.346 1.00 0.00 C ATOM 230 CZ TYR A 16 0.113 16.645 -7.980 1.00 0.00 C ATOM 231 OH TYR A 16 -0.157 16.925 -6.660 1.00 0.00 O ATOM 0 H TYR A 16 -0.745 16.971 -13.418 1.00 0.00 H new ATOM 0 HA TYR A 16 1.638 17.799 -12.267 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.090 15.272 -12.540 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.786 15.067 -12.150 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.378 16.633 -10.994 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.622 15.593 -9.957 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.858 17.138 -8.640 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.142 16.091 -7.600 1.00 0.00 H new ATOM 0 HH TYR A 16 0.645 16.764 -6.121 1.00 0.00 H new ATOM 241 N ASP A 17 2.032 16.247 -15.112 1.00 0.00 N ATOM 242 CA ASP A 17 3.002 15.902 -16.145 1.00 0.00 C ATOM 243 C ASP A 17 2.736 16.687 -17.425 1.00 0.00 C ATOM 244 O ASP A 17 1.863 17.554 -17.463 1.00 0.00 O ATOM 245 CB ASP A 17 2.959 14.400 -16.434 1.00 0.00 C ATOM 246 CG ASP A 17 3.341 13.567 -15.226 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.700 13.729 -14.167 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.282 12.753 -15.340 1.00 0.00 O ATOM 0 H ASP A 17 1.058 16.127 -15.391 1.00 0.00 H new ATOM 0 HA ASP A 17 3.994 16.165 -15.779 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.956 14.124 -16.759 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.635 14.172 -17.258 1.00 0.00 H new ATOM 253 N SER A 18 3.495 16.378 -18.471 1.00 0.00 N ATOM 254 CA SER A 18 3.344 17.058 -19.753 1.00 0.00 C ATOM 255 C SER A 18 2.226 16.425 -20.575 1.00 0.00 C ATOM 256 O SER A 18 2.563 15.455 -21.252 1.00 0.00 O ATOM 257 CB SER A 18 4.657 17.012 -20.536 1.00 0.00 C ATOM 258 OG SER A 18 5.602 17.923 -20.001 1.00 0.00 O ATOM 0 H SER A 18 4.221 15.661 -18.457 1.00 0.00 H new ATOM 0 HA SER A 18 3.083 18.098 -19.556 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.065 16.002 -20.509 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.469 17.251 -21.583 1.00 0.00 H new ATOM 0 HG SER A 18 6.433 17.873 -20.518 1.00 0.00 H new ATOM 263 N GLY A 19 1.091 16.427 -19.855 1.00 0.00 N ATOM 264 CA GLY A 19 0.188 15.291 -19.877 1.00 0.00 C ATOM 265 C GLY A 19 0.855 14.030 -20.390 1.00 0.00 C ATOM 266 O GLY A 19 0.655 13.636 -21.540 1.00 0.00 O ATOM 0 H GLY A 19 0.790 17.199 -19.260 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.192 15.114 -18.871 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.671 15.526 -20.506 1.00 0.00 H new ATOM 270 N THR A 20 1.652 13.395 -19.537 1.00 0.00 N ATOM 271 CA THR A 20 2.353 12.173 -19.912 1.00 0.00 C ATOM 272 C THR A 20 2.601 11.287 -18.696 1.00 0.00 C ATOM 273 O THR A 20 2.963 11.773 -17.624 1.00 0.00 O ATOM 274 CB THR A 20 3.700 12.483 -20.590 1.00 0.00 C ATOM 275 OG1 THR A 20 4.221 11.302 -21.209 1.00 0.00 O ATOM 276 CG2 THR A 20 4.705 13.018 -19.580 1.00 0.00 C ATOM 0 H THR A 20 1.828 13.706 -18.582 1.00 0.00 H new ATOM 0 HA THR A 20 1.712 11.645 -20.619 1.00 0.00 H new ATOM 0 HB THR A 20 3.531 13.246 -21.350 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.077 11.509 -21.639 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.649 13.230 -20.083 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.319 13.934 -19.133 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.868 12.274 -18.800 1.00 0.00 H new ATOM 284 N CYS A 21 2.405 9.984 -18.869 1.00 0.00 N ATOM 285 CA CYS A 21 2.608 9.029 -17.787 1.00 0.00 C ATOM 286 C CYS A 21 3.475 7.861 -18.247 1.00 0.00 C ATOM 287 O CYS A 21 3.992 7.861 -19.364 1.00 0.00 O ATOM 288 CB CYS A 21 1.262 8.510 -17.277 1.00 0.00 C ATOM 289 SG CYS A 21 0.019 9.813 -17.003 1.00 0.00 S ATOM 0 H CYS A 21 2.105 9.565 -19.750 1.00 0.00 H new ATOM 0 HA CYS A 21 3.123 9.543 -16.975 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.867 7.791 -17.994 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.422 7.973 -16.342 1.00 0.00 H new ATOM 294 N ASP A 22 3.629 6.867 -17.378 1.00 0.00 N ATOM 295 CA ASP A 22 4.432 5.692 -17.695 1.00 0.00 C ATOM 296 C ASP A 22 3.936 4.472 -16.926 1.00 0.00 C ATOM 297 O ASP A 22 3.269 3.601 -17.486 1.00 0.00 O ATOM 298 CB ASP A 22 5.904 5.951 -17.372 1.00 0.00 C ATOM 299 CG ASP A 22 6.746 6.141 -18.618 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.061 5.130 -19.281 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.090 7.300 -18.930 1.00 0.00 O ATOM 0 H ASP A 22 3.208 6.852 -16.449 1.00 0.00 H new ATOM 0 HA ASP A 22 4.333 5.492 -18.762 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.984 6.838 -16.744 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.299 5.115 -16.794 1.00 0.00 H new ATOM 306 N TYR A 23 4.266 4.415 -15.641 1.00 0.00 N ATOM 307 CA TYR A 23 3.858 3.300 -14.795 1.00 0.00 C ATOM 308 C TYR A 23 2.340 3.255 -14.647 1.00 0.00 C ATOM 309 O TYR A 23 1.761 2.201 -14.389 1.00 0.00 O ATOM 310 CB TYR A 23 4.513 3.410 -13.417 1.00 0.00 C ATOM 311 CG TYR A 23 5.982 3.761 -13.472 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.893 2.924 -14.105 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.461 4.927 -12.889 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.237 3.239 -14.157 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.803 5.251 -12.937 1.00 0.00 C ATOM 316 CZ TYR A 23 8.687 4.404 -13.572 1.00 0.00 C ATOM 317 OH TYR A 23 10.025 4.723 -13.621 1.00 0.00 O ATOM 0 H TYR A 23 4.815 5.128 -15.162 1.00 0.00 H new ATOM 0 HA TYR A 23 4.186 2.377 -15.273 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.989 4.167 -12.834 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.394 2.463 -12.891 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.544 2.011 -14.564 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.772 5.592 -12.389 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.931 2.577 -14.653 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.158 6.163 -12.480 1.00 0.00 H new ATOM 0 HH TYR A 23 10.175 5.576 -13.163 1.00 0.00 H new ATOM 327 N MET A 24 1.702 4.409 -14.814 1.00 0.00 N ATOM 328 CA MET A 24 0.251 4.503 -14.702 1.00 0.00 C ATOM 329 C MET A 24 -0.433 3.662 -15.775 1.00 0.00 C ATOM 330 O MET A 24 -1.401 2.953 -15.498 1.00 0.00 O ATOM 331 CB MET A 24 -0.198 5.961 -14.817 1.00 0.00 C ATOM 332 CG MET A 24 0.109 6.791 -13.581 1.00 0.00 C ATOM 333 SD MET A 24 1.761 7.513 -13.621 1.00 0.00 S ATOM 334 CE MET A 24 2.647 6.394 -12.540 1.00 0.00 C ATOM 0 H MET A 24 2.167 5.292 -15.027 1.00 0.00 H new ATOM 0 HA MET A 24 -0.038 4.118 -13.724 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.289 6.415 -15.680 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.271 5.988 -15.006 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.629 7.588 -13.491 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.012 6.165 -12.694 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.633 6.189 -12.957 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.757 6.850 -11.556 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.091 5.461 -12.448 1.00 0.00 H new ATOM 344 N TYR A 25 0.075 3.746 -16.999 1.00 0.00 N ATOM 345 CA TYR A 25 -0.489 2.995 -18.114 1.00 0.00 C ATOM 346 C TYR A 25 -0.277 1.496 -17.924 1.00 0.00 C ATOM 347 O TYR A 25 -0.849 0.680 -18.647 1.00 0.00 O ATOM 348 CB TYR A 25 0.141 3.448 -19.432 1.00 0.00 C ATOM 349 CG TYR A 25 -0.436 4.739 -19.968 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.440 5.894 -19.197 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.978 4.802 -21.246 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.967 7.075 -19.682 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.506 5.979 -21.740 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.499 7.113 -20.954 1.00 0.00 C ATOM 355 OH TYR A 25 -2.024 8.288 -21.441 1.00 0.00 O ATOM 0 H TYR A 25 0.877 4.327 -17.244 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.561 3.191 -18.146 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.214 3.572 -19.288 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.008 2.664 -20.177 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.024 5.868 -18.201 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.987 3.916 -21.863 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.963 7.964 -19.069 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.922 6.011 -22.736 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.356 8.145 -22.352 1.00 0.00 H new ATOM 365 N SER A 26 0.550 1.142 -16.946 1.00 0.00 N ATOM 366 CA SER A 26 0.842 -0.258 -16.661 1.00 0.00 C ATOM 367 C SER A 26 -0.201 -0.850 -15.717 1.00 0.00 C ATOM 368 O SER A 26 0.100 -1.738 -14.919 1.00 0.00 O ATOM 369 CB SER A 26 2.237 -0.396 -16.049 1.00 0.00 C ATOM 370 OG SER A 26 2.812 -1.652 -16.367 1.00 0.00 O ATOM 0 H SER A 26 1.030 1.805 -16.337 1.00 0.00 H new ATOM 0 HA SER A 26 0.810 -0.808 -17.601 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.879 0.405 -16.416 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.175 -0.284 -14.966 1.00 0.00 H new ATOM 0 HG SER A 26 3.704 -1.715 -15.965 1.00 0.00 H new ATOM 376 N HIS A 27 -1.429 -0.349 -15.814 1.00 0.00 N ATOM 377 CA HIS A 27 -2.518 -0.828 -14.970 1.00 0.00 C ATOM 378 C HIS A 27 -2.145 -0.728 -13.493 1.00 0.00 C ATOM 379 O HIS A 27 -2.235 -1.707 -12.752 1.00 0.00 O ATOM 380 CB HIS A 27 -2.868 -2.273 -15.323 1.00 0.00 C ATOM 381 CG HIS A 27 -3.814 -2.395 -16.477 1.00 0.00 C ATOM 382 ND1 HIS A 27 -5.168 -2.160 -16.369 1.00 0.00 N ATOM 383 CD2 HIS A 27 -3.594 -2.728 -17.771 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.741 -2.345 -17.545 1.00 0.00 C ATOM 385 NE2 HIS A 27 -4.807 -2.690 -18.413 1.00 0.00 N ATOM 0 H HIS A 27 -1.694 0.388 -16.468 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.389 -0.197 -15.150 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.951 -2.814 -15.557 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.308 -2.755 -14.450 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.642 -2.977 -18.215 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.793 -2.233 -17.760 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.962 -2.895 -19.400 1.00 0.00 H new ATOM 393 N CYS A 28 -1.724 0.460 -13.073 1.00 0.00 N ATOM 394 CA CYS A 28 -1.335 0.688 -11.687 1.00 0.00 C ATOM 395 C CYS A 28 -2.264 1.700 -11.021 1.00 0.00 C ATOM 396 O CYS A 28 -2.339 1.776 -9.794 1.00 0.00 O ATOM 397 CB CYS A 28 0.111 1.182 -11.615 1.00 0.00 C ATOM 398 SG CYS A 28 1.029 0.584 -10.160 1.00 0.00 S ATOM 0 H CYS A 28 -1.644 1.281 -13.674 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.415 -0.259 -11.153 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.636 0.868 -12.517 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.111 2.272 -11.609 1.00 0.00 H new ATOM 403 N PHE A 29 -2.970 2.474 -11.838 1.00 0.00 N ATOM 404 CA PHE A 29 -3.893 3.481 -11.329 1.00 0.00 C ATOM 405 C PHE A 29 -5.324 3.175 -11.762 1.00 0.00 C ATOM 406 O PHE A 29 -6.283 3.583 -11.107 1.00 0.00 O ATOM 407 CB PHE A 29 -3.486 4.872 -11.821 1.00 0.00 C ATOM 408 CG PHE A 29 -2.354 5.476 -11.040 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.155 4.797 -10.895 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.490 6.723 -10.451 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.113 5.351 -10.176 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.451 7.282 -9.732 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.260 6.595 -9.595 1.00 0.00 C ATOM 0 H PHE A 29 -2.921 2.423 -12.856 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.849 3.461 -10.240 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.199 4.808 -12.871 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.349 5.535 -11.766 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.033 3.824 -11.349 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.419 7.264 -10.555 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.816 4.811 -10.069 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.570 8.255 -9.278 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.554 7.030 -9.035 1.00 0.00 H new ATOM 423 N GLY A 30 -5.460 2.454 -12.871 1.00 0.00 N ATOM 424 CA GLY A 30 -6.776 2.106 -13.373 1.00 0.00 C ATOM 425 C GLY A 30 -7.345 3.168 -14.293 1.00 0.00 C ATOM 426 O GLY A 30 -8.562 3.324 -14.397 1.00 0.00 O ATOM 0 H GLY A 30 -4.682 2.105 -13.431 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.718 1.159 -13.909 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.454 1.956 -12.533 1.00 0.00 H new