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 -110:sc= -2.14 (180deg=-3.76!) 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 133:sc= -1.32 (180deg=-4.54!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc= 0.244 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.794 3.293 -8.616 1.00 0.00 N ATOM 72 CA CYS A 5 3.454 3.798 -8.342 1.00 0.00 C ATOM 73 C CYS A 5 3.355 4.332 -6.916 1.00 0.00 C ATOM 74 O CYS A 5 4.364 4.484 -6.228 1.00 0.00 O ATOM 75 CB CYS A 5 2.417 2.694 -8.559 1.00 0.00 C ATOM 76 SG CYS A 5 2.671 1.722 -10.078 1.00 0.00 S ATOM 0 HA CYS A 5 3.253 4.617 -9.032 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.435 2.020 -7.702 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.425 3.144 -8.590 1.00 0.00 H new ATOM 81 N TRP A 6 2.132 4.615 -6.481 1.00 0.00 N ATOM 82 CA TRP A 6 1.901 5.133 -5.137 1.00 0.00 C ATOM 83 C TRP A 6 0.461 4.888 -4.700 1.00 0.00 C ATOM 84 O TRP A 6 0.210 4.426 -3.587 1.00 0.00 O ATOM 85 CB TRP A 6 2.215 6.629 -5.083 1.00 0.00 C ATOM 86 CG TRP A 6 2.945 7.038 -3.839 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.277 7.312 -3.723 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.381 7.216 -2.535 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.577 7.650 -2.425 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.430 7.600 -1.677 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.092 7.092 -2.009 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.228 7.858 -0.324 1.00 0.00 C ATOM 93 CZ3 TRP A 6 0.894 7.348 -0.666 1.00 0.00 C ATOM 94 CH2 TRP A 6 1.956 7.728 0.164 1.00 0.00 C ATOM 0 H TRP A 6 1.286 4.495 -7.038 1.00 0.00 H new ATOM 0 HA TRP A 6 2.565 4.605 -4.452 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.814 6.899 -5.953 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.284 7.191 -5.151 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.991 7.269 -4.532 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.503 7.898 -2.075 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.266 6.801 -2.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.046 8.150 0.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.098 7.253 -0.249 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.768 7.922 1.210 1.00 0.00 H new ATOM 105 N TYR A 7 -0.482 5.199 -5.583 1.00 0.00 N ATOM 106 CA TYR A 7 -1.898 5.014 -5.287 1.00 0.00 C ATOM 107 C TYR A 7 -2.751 5.269 -6.525 1.00 0.00 C ATOM 108 O TYR A 7 -2.236 5.377 -7.639 1.00 0.00 O ATOM 109 CB TYR A 7 -2.329 5.948 -4.155 1.00 0.00 C ATOM 110 CG TYR A 7 -3.233 5.288 -3.137 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.850 4.117 -2.495 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.468 5.838 -2.817 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.673 3.511 -1.565 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.296 5.239 -1.887 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.894 4.076 -1.264 1.00 0.00 C ATOM 116 OH TYR A 7 -5.716 3.476 -0.338 1.00 0.00 O ATOM 0 H TYR A 7 -0.291 5.580 -6.510 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.046 3.981 -4.973 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.441 6.326 -3.649 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.844 6.809 -4.582 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.893 3.673 -2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.786 6.749 -3.303 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.361 2.600 -1.077 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.253 5.679 -1.649 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.538 4.001 -0.241 1.00 0.00 H new ATOM 126 N THR A 8 -4.062 5.365 -6.323 1.00 0.00 N ATOM 127 CA THR A 8 -4.989 5.607 -7.422 1.00 0.00 C ATOM 128 C THR A 8 -5.349 7.084 -7.522 1.00 0.00 C ATOM 129 O THR A 8 -6.402 7.443 -8.051 1.00 0.00 O ATOM 130 CB THR A 8 -6.281 4.785 -7.257 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.971 3.480 -6.756 1.00 0.00 O ATOM 132 CG2 THR A 8 -7.017 4.663 -8.583 1.00 0.00 C ATOM 0 H THR A 8 -4.505 5.279 -5.408 1.00 0.00 H new ATOM 0 HA THR A 8 -4.484 5.297 -8.337 1.00 0.00 H new ATOM 0 HB THR A 8 -6.926 5.302 -6.547 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.798 2.964 -6.652 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.926 4.078 -8.442 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.277 5.657 -8.947 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.375 4.166 -9.311 1.00 0.00 H new ATOM 140 N LEU A 9 -4.469 7.939 -7.012 1.00 0.00 N ATOM 141 CA LEU A 9 -4.694 9.380 -7.044 1.00 0.00 C ATOM 142 C LEU A 9 -4.627 9.909 -8.473 1.00 0.00 C ATOM 143 O LEU A 9 -5.269 10.904 -8.808 1.00 0.00 O ATOM 144 CB LEU A 9 -3.661 10.097 -6.174 1.00 0.00 C ATOM 145 CG LEU A 9 -4.080 10.378 -4.730 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.025 9.870 -3.760 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.323 11.866 -4.525 1.00 0.00 C ATOM 0 H LEU A 9 -3.593 7.659 -6.571 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.691 9.576 -6.649 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.751 9.498 -6.157 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.410 11.045 -6.650 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.012 9.848 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.340 10.079 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.900 8.795 -3.889 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.078 10.372 -3.957 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.620 12.047 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.408 12.417 -4.741 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.115 12.201 -5.195 1.00 0.00 H new ATOM 159 N ALA A 10 -3.846 9.235 -9.312 1.00 0.00 N ATOM 160 CA ALA A 10 -3.698 9.635 -10.706 1.00 0.00 C ATOM 161 C ALA A 10 -3.042 11.007 -10.817 1.00 0.00 C ATOM 162 O ALA A 10 -3.651 11.959 -11.303 1.00 0.00 O ATOM 163 CB ALA A 10 -5.052 9.638 -11.401 1.00 0.00 C ATOM 0 H ALA A 10 -3.306 8.410 -9.050 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.050 8.910 -11.199 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.926 9.939 -12.441 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.483 8.638 -11.362 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.717 10.340 -10.898 1.00 0.00 H new ATOM 169 N MET A 11 -1.796 11.100 -10.363 1.00 0.00 N ATOM 170 CA MET A 11 -1.058 12.356 -10.412 1.00 0.00 C ATOM 171 C MET A 11 -1.078 12.944 -11.820 1.00 0.00 C ATOM 172 O MET A 11 -1.704 13.976 -12.064 1.00 0.00 O ATOM 173 CB MET A 11 0.387 12.141 -9.957 1.00 0.00 C ATOM 174 CG MET A 11 0.503 11.542 -8.565 1.00 0.00 C ATOM 175 SD MET A 11 0.221 12.755 -7.261 1.00 0.00 S ATOM 176 CE MET A 11 -0.998 11.902 -6.263 1.00 0.00 C ATOM 0 H MET A 11 -1.277 10.321 -9.958 1.00 0.00 H new ATOM 0 HA MET A 11 -1.543 13.060 -9.736 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.890 11.486 -10.669 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.912 13.096 -9.977 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.217 10.730 -8.462 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.495 11.107 -8.443 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.963 12.400 -6.363 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.086 10.869 -6.600 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.688 11.917 -5.218 1.00 0.00 H new ATOM 186 N CYS A 12 -0.388 12.281 -12.742 1.00 0.00 N ATOM 187 CA CYS A 12 -0.326 12.738 -14.126 1.00 0.00 C ATOM 188 C CYS A 12 -1.727 12.928 -14.699 1.00 0.00 C ATOM 189 O CYS A 12 -2.689 12.321 -14.231 1.00 0.00 O ATOM 190 CB CYS A 12 0.455 11.738 -14.980 1.00 0.00 C ATOM 191 SG CYS A 12 -0.437 10.183 -15.307 1.00 0.00 S ATOM 0 H CYS A 12 0.136 11.426 -12.556 1.00 0.00 H new ATOM 0 HA CYS A 12 0.188 13.699 -14.143 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.706 12.207 -15.931 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.396 11.507 -14.480 1.00 0.00 H new ATOM 196 N GLY A 13 -1.834 13.777 -15.717 1.00 0.00 N ATOM 197 CA GLY A 13 -3.120 14.033 -16.339 1.00 0.00 C ATOM 198 C GLY A 13 -3.735 15.341 -15.882 1.00 0.00 C ATOM 199 O GLY A 13 -4.410 16.020 -16.655 1.00 0.00 O ATOM 0 H GLY A 13 -1.052 14.292 -16.122 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.999 14.051 -17.422 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.801 13.214 -16.108 1.00 0.00 H new ATOM 203 N ALA A 14 -3.502 15.695 -14.623 1.00 0.00 N ATOM 204 CA ALA A 14 -4.037 16.930 -14.065 1.00 0.00 C ATOM 205 C ALA A 14 -2.994 18.043 -14.093 1.00 0.00 C ATOM 206 O ALA A 14 -3.058 18.986 -13.307 1.00 0.00 O ATOM 207 CB ALA A 14 -4.527 16.699 -12.643 1.00 0.00 C ATOM 0 H ALA A 14 -2.946 15.143 -13.970 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.880 17.242 -14.682 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.924 17.630 -12.239 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.311 15.942 -12.647 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.697 16.359 -12.023 1.00 0.00 H new ATOM 213 N GLY A 15 -2.034 17.924 -15.005 1.00 0.00 N ATOM 214 CA GLY A 15 -0.990 18.926 -15.118 1.00 0.00 C ATOM 215 C GLY A 15 0.303 18.493 -14.457 1.00 0.00 C ATOM 216 O GLY A 15 1.356 19.087 -14.690 1.00 0.00 O ATOM 0 H GLY A 15 -1.961 17.152 -15.667 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.804 19.135 -16.171 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.333 19.856 -14.664 1.00 0.00 H new ATOM 220 N TYR A 16 0.225 17.458 -13.629 1.00 0.00 N ATOM 221 CA TYR A 16 1.398 16.948 -12.928 1.00 0.00 C ATOM 222 C TYR A 16 2.507 16.590 -13.913 1.00 0.00 C ATOM 223 O TYR A 16 3.691 16.656 -13.582 1.00 0.00 O ATOM 224 CB TYR A 16 1.026 15.722 -12.093 1.00 0.00 C ATOM 225 CG TYR A 16 0.727 16.044 -10.646 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.457 16.673 -10.284 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.629 15.717 -9.640 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.734 16.969 -8.963 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.360 16.007 -8.317 1.00 0.00 C ATOM 230 CZ TYR A 16 0.178 16.634 -7.983 1.00 0.00 C ATOM 231 OH TYR A 16 -0.095 16.926 -6.667 1.00 0.00 O ATOM 0 H TYR A 16 -0.639 16.955 -13.426 1.00 0.00 H new ATOM 0 HA TYR A 16 1.764 17.732 -12.265 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.155 15.241 -12.537 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.844 15.002 -12.135 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.174 16.935 -11.048 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.557 15.227 -9.898 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.659 17.460 -8.699 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.071 15.744 -7.548 1.00 0.00 H new ATOM 0 HH TYR A 16 0.648 16.624 -6.104 1.00 0.00 H new ATOM 241 N ASP A 17 2.114 16.211 -15.124 1.00 0.00 N ATOM 242 CA ASP A 17 3.074 15.843 -16.158 1.00 0.00 C ATOM 243 C ASP A 17 2.842 16.657 -17.428 1.00 0.00 C ATOM 244 O ASP A 17 2.009 17.562 -17.453 1.00 0.00 O ATOM 245 CB ASP A 17 2.973 14.349 -16.470 1.00 0.00 C ATOM 246 CG ASP A 17 3.330 13.484 -15.277 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.676 13.627 -14.223 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.263 12.663 -15.399 1.00 0.00 O ATOM 0 H ASP A 17 1.138 16.151 -15.414 1.00 0.00 H new ATOM 0 HA ASP A 17 4.075 16.061 -15.785 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.959 14.116 -16.794 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.636 14.109 -17.301 1.00 0.00 H new ATOM 253 N SER A 18 3.586 16.328 -18.479 1.00 0.00 N ATOM 254 CA SER A 18 3.466 17.031 -19.751 1.00 0.00 C ATOM 255 C SER A 18 2.323 16.457 -20.583 1.00 0.00 C ATOM 256 O SER A 18 2.621 15.483 -21.273 1.00 0.00 O ATOM 257 CB SER A 18 4.777 16.942 -20.534 1.00 0.00 C ATOM 258 OG SER A 18 5.715 17.897 -20.070 1.00 0.00 O ATOM 0 H SER A 18 4.278 15.579 -18.475 1.00 0.00 H new ATOM 0 HA SER A 18 3.249 18.078 -19.540 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.195 15.940 -20.436 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.583 17.104 -21.594 1.00 0.00 H new ATOM 0 HG SER A 18 6.545 17.818 -20.586 1.00 0.00 H new ATOM 263 N GLY A 19 1.189 16.498 -19.866 1.00 0.00 N ATOM 264 CA GLY A 19 0.238 15.403 -19.904 1.00 0.00 C ATOM 265 C GLY A 19 0.851 14.121 -20.432 1.00 0.00 C ATOM 266 O GLY A 19 0.640 13.752 -21.588 1.00 0.00 O ATOM 0 H GLY A 19 0.920 17.275 -19.262 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.152 15.229 -18.901 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.609 15.683 -20.531 1.00 0.00 H new ATOM 270 N THR A 20 1.616 13.439 -19.585 1.00 0.00 N ATOM 271 CA THR A 20 2.264 12.193 -19.973 1.00 0.00 C ATOM 272 C THR A 20 2.472 11.283 -18.768 1.00 0.00 C ATOM 273 O THR A 20 2.854 11.740 -17.690 1.00 0.00 O ATOM 274 CB THR A 20 3.625 12.454 -20.646 1.00 0.00 C ATOM 275 OG1 THR A 20 4.095 11.260 -21.281 1.00 0.00 O ATOM 276 CG2 THR A 20 4.650 12.930 -19.627 1.00 0.00 C ATOM 0 H THR A 20 1.802 13.729 -18.625 1.00 0.00 H new ATOM 0 HA THR A 20 1.602 11.701 -20.686 1.00 0.00 H new ATOM 0 HB THR A 20 3.491 13.234 -21.395 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.960 11.435 -21.708 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.603 13.108 -20.125 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.303 13.855 -19.167 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.779 12.168 -18.858 1.00 0.00 H new ATOM 284 N CYS A 21 2.220 9.992 -18.957 1.00 0.00 N ATOM 285 CA CYS A 21 2.380 9.016 -17.886 1.00 0.00 C ATOM 286 C CYS A 21 3.295 7.875 -18.321 1.00 0.00 C ATOM 287 O CYS A 21 3.859 7.901 -19.415 1.00 0.00 O ATOM 288 CB CYS A 21 1.018 8.460 -17.466 1.00 0.00 C ATOM 289 SG CYS A 21 -0.265 9.733 -17.235 1.00 0.00 S ATOM 0 H CYS A 21 1.904 9.597 -19.843 1.00 0.00 H new ATOM 0 HA CYS A 21 2.837 9.520 -17.035 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.679 7.750 -18.220 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.135 7.904 -16.536 1.00 0.00 H new ATOM 294 N ASP A 22 3.437 6.876 -17.457 1.00 0.00 N ATOM 295 CA ASP A 22 4.283 5.725 -17.752 1.00 0.00 C ATOM 296 C ASP A 22 3.835 4.504 -16.955 1.00 0.00 C ATOM 297 O ASP A 22 3.210 3.592 -17.496 1.00 0.00 O ATOM 298 CB ASP A 22 5.745 6.046 -17.440 1.00 0.00 C ATOM 299 CG ASP A 22 6.579 6.222 -18.693 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.459 5.382 -19.610 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.353 7.200 -18.758 1.00 0.00 O ATOM 0 H ASP A 22 2.978 6.840 -16.547 1.00 0.00 H new ATOM 0 HA ASP A 22 4.189 5.498 -18.814 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.795 6.957 -16.843 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.169 5.245 -16.835 1.00 0.00 H new ATOM 306 N TYR A 23 4.160 4.493 -15.667 1.00 0.00 N ATOM 307 CA TYR A 23 3.795 3.383 -14.796 1.00 0.00 C ATOM 308 C TYR A 23 2.280 3.274 -14.658 1.00 0.00 C ATOM 309 O TYR A 23 1.746 2.201 -14.378 1.00 0.00 O ATOM 310 CB TYR A 23 4.433 3.558 -13.416 1.00 0.00 C ATOM 311 CG TYR A 23 5.893 3.948 -13.469 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.810 3.185 -14.181 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.355 5.079 -12.807 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.145 3.537 -14.232 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.687 5.439 -12.853 1.00 0.00 C ATOM 316 CZ TYR A 23 8.579 4.665 -13.567 1.00 0.00 C ATOM 317 OH TYR A 23 9.907 5.020 -13.614 1.00 0.00 O ATOM 0 H TYR A 23 4.676 5.241 -15.203 1.00 0.00 H new ATOM 0 HA TYR A 23 4.168 2.463 -15.247 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.882 4.320 -12.864 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.334 2.627 -12.859 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.474 2.302 -14.703 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.660 5.687 -12.247 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.845 2.932 -14.789 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.029 6.322 -12.333 1.00 0.00 H new ATOM 0 HH TYR A 23 10.045 5.839 -13.094 1.00 0.00 H new ATOM 327 N MET A 24 1.592 4.394 -14.857 1.00 0.00 N ATOM 328 CA MET A 24 0.138 4.425 -14.757 1.00 0.00 C ATOM 329 C MET A 24 -0.499 3.530 -15.815 1.00 0.00 C ATOM 330 O MET A 24 -1.440 2.788 -15.530 1.00 0.00 O ATOM 331 CB MET A 24 -0.375 5.858 -14.910 1.00 0.00 C ATOM 332 CG MET A 24 -0.100 6.734 -13.698 1.00 0.00 C ATOM 333 SD MET A 24 1.499 7.563 -13.789 1.00 0.00 S ATOM 334 CE MET A 24 2.489 6.505 -12.736 1.00 0.00 C ATOM 0 H MET A 24 2.018 5.291 -15.088 1.00 0.00 H new ATOM 0 HA MET A 24 -0.141 4.050 -13.772 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.088 6.310 -15.787 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.449 5.833 -15.094 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.888 7.482 -13.609 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.137 6.122 -12.796 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.432 6.278 -13.233 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.689 7.014 -11.793 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.949 5.578 -12.541 1.00 0.00 H new ATOM 344 N TYR A 25 0.018 3.604 -17.036 1.00 0.00 N ATOM 345 CA TYR A 25 -0.503 2.802 -18.137 1.00 0.00 C ATOM 346 C TYR A 25 -0.224 1.320 -17.910 1.00 0.00 C ATOM 347 O TYR A 25 -0.737 0.463 -18.630 1.00 0.00 O ATOM 348 CB TYR A 25 0.117 3.252 -19.461 1.00 0.00 C ATOM 349 CG TYR A 25 -0.513 4.503 -20.031 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.580 5.673 -19.284 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.043 4.515 -21.315 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.156 6.818 -19.800 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.619 5.655 -21.840 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.673 6.804 -21.079 1.00 0.00 C ATOM 355 OH TYR A 25 -2.248 7.942 -21.597 1.00 0.00 O ATOM 0 H TYR A 25 0.798 4.211 -17.289 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.582 2.948 -18.181 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.183 3.427 -19.312 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.025 2.445 -20.188 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.175 5.687 -18.283 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.004 3.617 -21.913 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.201 7.719 -19.206 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.025 5.647 -22.841 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.562 7.764 -22.508 1.00 0.00 H new ATOM 365 N SER A 26 0.592 1.025 -16.903 1.00 0.00 N ATOM 366 CA SER A 26 0.942 -0.354 -16.582 1.00 0.00 C ATOM 367 C SER A 26 -0.099 -0.977 -15.657 1.00 0.00 C ATOM 368 O SER A 26 0.207 -1.879 -14.877 1.00 0.00 O ATOM 369 CB SER A 26 2.323 -0.412 -15.926 1.00 0.00 C ATOM 370 OG SER A 26 2.835 -1.733 -15.931 1.00 0.00 O ATOM 0 H SER A 26 1.023 1.722 -16.296 1.00 0.00 H new ATOM 0 HA SER A 26 0.964 -0.923 -17.511 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.009 0.249 -16.456 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.258 -0.048 -14.901 1.00 0.00 H new ATOM 0 HG SER A 26 2.172 -2.342 -15.544 1.00 0.00 H new ATOM 376 N HIS A 27 -1.332 -0.489 -15.750 1.00 0.00 N ATOM 377 CA HIS A 27 -2.420 -0.998 -14.922 1.00 0.00 C ATOM 378 C HIS A 27 -2.065 -0.906 -13.441 1.00 0.00 C ATOM 379 O HIS A 27 -2.173 -1.886 -12.704 1.00 0.00 O ATOM 380 CB HIS A 27 -2.737 -2.447 -15.293 1.00 0.00 C ATOM 381 CG HIS A 27 -4.162 -2.832 -15.041 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.529 -3.814 -14.145 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.314 -2.360 -15.571 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.844 -3.931 -14.137 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.345 -3.059 -14.993 1.00 0.00 N ATOM 0 H HIS A 27 -1.603 0.258 -16.390 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.301 -0.383 -15.105 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.509 -2.602 -16.348 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.084 -3.110 -14.725 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.406 -1.579 -16.311 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.413 -4.622 -13.533 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.336 -2.926 -15.192 1.00 0.00 H new ATOM 393 N CYS A 28 -1.640 0.278 -13.012 1.00 0.00 N ATOM 394 CA CYS A 28 -1.267 0.498 -11.620 1.00 0.00 C ATOM 395 C CYS A 28 -2.192 1.520 -10.965 1.00 0.00 C ATOM 396 O CYS A 28 -2.252 1.623 -9.739 1.00 0.00 O ATOM 397 CB CYS A 28 0.184 0.974 -11.528 1.00 0.00 C ATOM 398 SG CYS A 28 1.084 0.340 -10.076 1.00 0.00 S ATOM 0 H CYS A 28 -1.545 1.100 -13.609 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.366 -0.449 -11.089 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.713 0.670 -12.431 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.197 2.064 -11.503 1.00 0.00 H new ATOM 403 N PHE A 29 -2.912 2.274 -11.790 1.00 0.00 N ATOM 404 CA PHE A 29 -3.833 3.288 -11.292 1.00 0.00 C ATOM 405 C PHE A 29 -5.266 2.974 -11.710 1.00 0.00 C ATOM 406 O PHE A 29 -6.221 3.410 -11.069 1.00 0.00 O ATOM 407 CB PHE A 29 -3.430 4.671 -11.808 1.00 0.00 C ATOM 408 CG PHE A 29 -2.269 5.272 -11.070 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.061 4.598 -10.985 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.384 6.511 -10.462 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.009 5.148 -10.306 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.317 7.067 -9.781 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.119 6.385 -9.704 1.00 0.00 C ATOM 0 H PHE A 29 -2.875 2.201 -12.807 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.783 3.285 -10.203 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.178 4.596 -12.866 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.286 5.342 -11.731 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.955 3.631 -11.455 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.318 7.049 -10.521 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.944 4.612 -10.246 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.420 8.033 -9.310 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.717 6.818 -9.174 1.00 0.00 H new ATOM 423 N GLY A 30 -5.407 2.213 -12.792 1.00 0.00 N ATOM 424 CA GLY A 30 -6.726 1.853 -13.279 1.00 0.00 C ATOM 425 C GLY A 30 -7.331 2.926 -14.162 1.00 0.00 C ATOM 426 O GLY A 30 -8.552 3.054 -14.249 1.00 0.00 O ATOM 0 H GLY A 30 -4.631 1.840 -13.339 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.661 0.920 -13.839 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.386 1.670 -12.431 1.00 0.00 H new