USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 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 180:sc= 0 (180deg=0) 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 141:sc= -0.885 (180deg=-3.31!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -59:sc=0.000932 USER MOD Single : A 27 HIS : no HD1:sc= -0.174 X(o=-0.17,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.779 3.187 -8.684 1.00 0.00 N ATOM 72 CA CYS A 5 3.469 3.757 -8.390 1.00 0.00 C ATOM 73 C CYS A 5 3.405 4.260 -6.950 1.00 0.00 C ATOM 74 O CYS A 5 4.425 4.341 -6.265 1.00 0.00 O ATOM 75 CB CYS A 5 2.373 2.716 -8.627 1.00 0.00 C ATOM 76 SG CYS A 5 2.581 1.753 -10.159 1.00 0.00 S ATOM 0 HA CYS A 5 3.309 4.603 -9.059 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.349 2.030 -7.780 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.407 3.221 -8.656 1.00 0.00 H new ATOM 81 N TRP A 6 2.202 4.595 -6.500 1.00 0.00 N ATOM 82 CA TRP A 6 2.005 5.090 -5.142 1.00 0.00 C ATOM 83 C TRP A 6 0.567 4.867 -4.685 1.00 0.00 C ATOM 84 O TRP A 6 0.322 4.489 -3.540 1.00 0.00 O ATOM 85 CB TRP A 6 2.353 6.577 -5.064 1.00 0.00 C ATOM 86 CG TRP A 6 3.123 6.942 -3.831 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.452 7.248 -3.754 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.610 7.038 -2.497 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.796 7.528 -2.454 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.684 7.407 -1.663 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.348 6.850 -1.927 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.531 7.590 -0.292 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.199 7.031 -0.565 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.285 7.399 0.240 1.00 0.00 C ATOM 0 H TRP A 6 1.348 4.533 -7.055 1.00 0.00 H new ATOM 0 HA TRP A 6 2.668 4.534 -4.479 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.936 6.853 -5.943 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.433 7.160 -5.095 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.133 7.267 -4.592 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.729 7.785 -2.130 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.504 6.568 -2.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.367 7.873 0.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.229 6.886 -0.113 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.136 7.535 1.301 1.00 0.00 H new ATOM 105 N TYR A 7 -0.379 5.103 -5.587 1.00 0.00 N ATOM 106 CA TYR A 7 -1.793 4.930 -5.275 1.00 0.00 C ATOM 107 C TYR A 7 -2.661 5.239 -6.491 1.00 0.00 C ATOM 108 O TYR A 7 -2.160 5.381 -7.608 1.00 0.00 O ATOM 109 CB TYR A 7 -2.193 5.833 -4.107 1.00 0.00 C ATOM 110 CG TYR A 7 -3.108 5.161 -3.108 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.731 3.984 -2.473 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.350 5.702 -2.801 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.564 3.366 -1.561 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.189 5.092 -1.888 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.791 3.924 -1.271 1.00 0.00 C ATOM 116 OH TYR A 7 -5.625 3.312 -0.363 1.00 0.00 O ATOM 0 H TYR A 7 -0.192 5.415 -6.540 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.952 3.889 -4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.292 6.169 -3.593 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.687 6.722 -4.499 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.770 3.545 -2.696 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.665 6.615 -3.284 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.256 2.451 -1.078 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.151 5.527 -1.659 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.449 3.834 -0.272 1.00 0.00 H new ATOM 126 N THR A 8 -3.967 5.342 -6.267 1.00 0.00 N ATOM 127 CA THR A 8 -4.907 5.633 -7.342 1.00 0.00 C ATOM 128 C THR A 8 -5.242 7.119 -7.392 1.00 0.00 C ATOM 129 O THR A 8 -6.297 7.511 -7.893 1.00 0.00 O ATOM 130 CB THR A 8 -6.211 4.829 -7.182 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.917 3.505 -6.721 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.967 4.756 -8.500 1.00 0.00 C ATOM 0 H THR A 8 -4.398 5.228 -5.350 1.00 0.00 H new ATOM 0 HA THR A 8 -4.422 5.341 -8.273 1.00 0.00 H new ATOM 0 HB THR A 8 -6.838 5.338 -6.449 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.751 3.001 -6.620 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.884 4.183 -8.362 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.215 5.764 -8.834 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.344 4.269 -9.250 1.00 0.00 H new ATOM 140 N LEU A 9 -4.339 7.942 -6.871 1.00 0.00 N ATOM 141 CA LEU A 9 -4.540 9.387 -6.857 1.00 0.00 C ATOM 142 C LEU A 9 -4.624 9.939 -8.276 1.00 0.00 C ATOM 143 O LEU A 9 -5.379 10.873 -8.545 1.00 0.00 O ATOM 144 CB LEU A 9 -3.402 10.072 -6.098 1.00 0.00 C ATOM 145 CG LEU A 9 -3.497 10.040 -4.572 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.301 10.741 -3.947 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.797 10.681 -4.106 1.00 0.00 C ATOM 0 H LEU A 9 -3.461 7.634 -6.453 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.483 9.593 -6.350 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.462 9.605 -6.393 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.354 11.113 -6.417 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.491 8.999 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.387 10.708 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.384 10.239 -4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.274 11.779 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.848 10.650 -3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.832 11.718 -4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.642 10.135 -4.525 1.00 0.00 H new ATOM 159 N ALA A 10 -3.846 9.354 -9.181 1.00 0.00 N ATOM 160 CA ALA A 10 -3.836 9.784 -10.573 1.00 0.00 C ATOM 161 C ALA A 10 -3.296 11.204 -10.705 1.00 0.00 C ATOM 162 O ALA A 10 -4.014 12.115 -11.117 1.00 0.00 O ATOM 163 CB ALA A 10 -5.235 9.693 -11.164 1.00 0.00 C ATOM 0 H ALA A 10 -3.214 8.580 -8.974 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.175 9.118 -11.128 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.212 10.017 -12.204 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.585 8.662 -11.113 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.911 10.334 -10.599 1.00 0.00 H new ATOM 169 N MET A 11 -2.028 11.385 -10.352 1.00 0.00 N ATOM 170 CA MET A 11 -1.392 12.695 -10.432 1.00 0.00 C ATOM 171 C MET A 11 -1.275 13.155 -11.881 1.00 0.00 C ATOM 172 O MET A 11 -1.914 14.126 -12.289 1.00 0.00 O ATOM 173 CB MET A 11 -0.006 12.653 -9.785 1.00 0.00 C ATOM 174 CG MET A 11 -0.041 12.364 -8.293 1.00 0.00 C ATOM 175 SD MET A 11 1.483 11.607 -7.697 1.00 0.00 S ATOM 176 CE MET A 11 0.926 9.938 -7.366 1.00 0.00 C ATOM 0 H MET A 11 -1.421 10.641 -10.008 1.00 0.00 H new ATOM 0 HA MET A 11 -2.016 13.407 -9.892 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.594 11.890 -10.281 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.492 13.608 -9.950 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.217 13.293 -7.751 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.880 11.704 -8.074 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.759 9.344 -6.989 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.131 9.961 -6.621 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.549 9.491 -8.286 1.00 0.00 H new ATOM 186 N CYS A 12 -0.456 12.453 -12.656 1.00 0.00 N ATOM 187 CA CYS A 12 -0.254 12.789 -14.061 1.00 0.00 C ATOM 188 C CYS A 12 -1.590 12.906 -14.789 1.00 0.00 C ATOM 189 O CYS A 12 -2.587 12.311 -14.380 1.00 0.00 O ATOM 190 CB CYS A 12 0.618 11.731 -14.740 1.00 0.00 C ATOM 191 SG CYS A 12 -0.238 10.155 -15.059 1.00 0.00 S ATOM 0 H CYS A 12 0.080 11.647 -12.335 1.00 0.00 H new ATOM 0 HA CYS A 12 0.252 13.753 -14.109 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.985 12.130 -15.685 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.490 11.539 -14.115 1.00 0.00 H new ATOM 196 N GLY A 13 -1.602 13.679 -15.871 1.00 0.00 N ATOM 197 CA GLY A 13 -2.820 13.861 -16.639 1.00 0.00 C ATOM 198 C GLY A 13 -3.602 15.085 -16.205 1.00 0.00 C ATOM 199 O GLY A 13 -4.363 15.653 -16.987 1.00 0.00 O ATOM 0 H GLY A 13 -0.790 14.182 -16.229 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.569 13.950 -17.696 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.448 12.976 -16.534 1.00 0.00 H new ATOM 203 N ALA A 14 -3.416 15.491 -14.953 1.00 0.00 N ATOM 204 CA ALA A 14 -4.109 16.655 -14.416 1.00 0.00 C ATOM 205 C ALA A 14 -3.168 17.850 -14.300 1.00 0.00 C ATOM 206 O ALA A 14 -3.376 18.737 -13.474 1.00 0.00 O ATOM 207 CB ALA A 14 -4.720 16.328 -13.062 1.00 0.00 C ATOM 0 H ALA A 14 -2.791 15.030 -14.292 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.908 16.922 -15.108 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.234 17.207 -12.673 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.432 15.510 -13.172 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.932 16.033 -12.369 1.00 0.00 H new ATOM 213 N GLY A 15 -2.132 17.864 -15.132 1.00 0.00 N ATOM 214 CA GLY A 15 -1.174 18.954 -15.105 1.00 0.00 C ATOM 215 C GLY A 15 0.128 18.565 -14.432 1.00 0.00 C ATOM 216 O GLY A 15 1.151 19.226 -14.615 1.00 0.00 O ATOM 0 H GLY A 15 -1.939 17.140 -15.824 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.969 19.279 -16.125 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.610 19.804 -14.581 1.00 0.00 H new ATOM 220 N TYR A 16 0.090 17.491 -13.651 1.00 0.00 N ATOM 221 CA TYR A 16 1.275 17.018 -12.946 1.00 0.00 C ATOM 222 C TYR A 16 2.398 16.688 -13.925 1.00 0.00 C ATOM 223 O TYR A 16 3.578 16.809 -13.597 1.00 0.00 O ATOM 224 CB TYR A 16 0.936 15.784 -12.108 1.00 0.00 C ATOM 225 CG TYR A 16 0.653 16.097 -10.656 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.609 16.512 -10.247 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.646 15.977 -9.692 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.872 16.800 -8.922 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.392 16.261 -8.364 1.00 0.00 C ATOM 230 CZ TYR A 16 0.131 16.673 -7.985 1.00 0.00 C ATOM 231 OH TYR A 16 -0.127 16.957 -6.663 1.00 0.00 O ATOM 0 H TYR A 16 -0.748 16.932 -13.490 1.00 0.00 H new ATOM 0 HA TYR A 16 1.616 17.816 -12.286 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.066 15.289 -12.540 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.765 15.078 -12.164 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.398 16.611 -10.978 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.634 15.656 -9.986 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.858 17.123 -8.622 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.175 16.161 -7.627 1.00 0.00 H new ATOM 0 HH TYR A 16 0.685 16.816 -6.134 1.00 0.00 H new ATOM 241 N ASP A 17 2.020 16.272 -15.129 1.00 0.00 N ATOM 242 CA ASP A 17 2.993 15.926 -16.158 1.00 0.00 C ATOM 243 C ASP A 17 2.729 16.709 -17.441 1.00 0.00 C ATOM 244 O ASP A 17 1.857 17.577 -17.481 1.00 0.00 O ATOM 245 CB ASP A 17 2.953 14.424 -16.445 1.00 0.00 C ATOM 246 CG ASP A 17 3.333 13.594 -15.235 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.719 13.788 -14.165 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.246 12.750 -15.357 1.00 0.00 O ATOM 0 H ASP A 17 1.047 16.166 -15.416 1.00 0.00 H new ATOM 0 HA ASP A 17 3.984 16.191 -15.789 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.951 14.146 -16.773 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.632 14.196 -17.267 1.00 0.00 H new ATOM 253 N SER A 18 3.487 16.395 -18.486 1.00 0.00 N ATOM 254 CA SER A 18 3.338 17.072 -19.769 1.00 0.00 C ATOM 255 C SER A 18 2.223 16.436 -20.593 1.00 0.00 C ATOM 256 O SER A 18 2.565 15.465 -21.267 1.00 0.00 O ATOM 257 CB SER A 18 4.654 17.028 -20.549 1.00 0.00 C ATOM 258 OG SER A 18 5.601 17.930 -20.004 1.00 0.00 O ATOM 0 H SER A 18 4.211 15.676 -18.470 1.00 0.00 H new ATOM 0 HA SER A 18 3.074 18.112 -19.575 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.058 16.016 -20.529 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.469 17.277 -21.594 1.00 0.00 H new ATOM 0 HG SER A 18 6.433 17.881 -20.519 1.00 0.00 H new ATOM 263 N GLY A 19 1.087 16.437 -19.876 1.00 0.00 N ATOM 264 CA GLY A 19 0.186 15.299 -19.898 1.00 0.00 C ATOM 265 C GLY A 19 0.857 14.038 -20.406 1.00 0.00 C ATOM 266 O GLY A 19 0.663 13.641 -21.555 1.00 0.00 O ATOM 0 H GLY A 19 0.783 17.210 -19.283 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.197 15.123 -18.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.671 15.530 -20.530 1.00 0.00 H new ATOM 270 N THR A 20 1.651 13.405 -19.548 1.00 0.00 N ATOM 271 CA THR A 20 2.356 12.184 -19.916 1.00 0.00 C ATOM 272 C THR A 20 2.602 11.302 -18.697 1.00 0.00 C ATOM 273 O THR A 20 2.960 11.793 -17.626 1.00 0.00 O ATOM 274 CB THR A 20 3.704 12.495 -20.592 1.00 0.00 C ATOM 275 OG1 THR A 20 4.228 11.313 -21.208 1.00 0.00 O ATOM 276 CG2 THR A 20 4.705 13.032 -19.580 1.00 0.00 C ATOM 0 H THR A 20 1.822 13.718 -18.593 1.00 0.00 H new ATOM 0 HA THR A 20 1.719 11.652 -20.623 1.00 0.00 H new ATOM 0 HB THR A 20 3.536 13.257 -21.353 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.084 11.520 -21.637 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.650 13.245 -20.080 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.316 13.948 -19.134 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.867 12.289 -18.799 1.00 0.00 H new ATOM 284 N CYS A 21 2.410 9.999 -18.867 1.00 0.00 N ATOM 285 CA CYS A 21 2.612 9.048 -17.780 1.00 0.00 C ATOM 286 C CYS A 21 3.479 7.877 -18.236 1.00 0.00 C ATOM 287 O CYS A 21 4.015 7.883 -19.344 1.00 0.00 O ATOM 288 CB CYS A 21 1.265 8.531 -17.270 1.00 0.00 C ATOM 289 SG CYS A 21 0.020 9.834 -17.009 1.00 0.00 S ATOM 0 H CYS A 21 2.115 9.577 -19.747 1.00 0.00 H new ATOM 0 HA CYS A 21 3.126 9.564 -16.969 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.873 7.806 -17.983 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.423 8.001 -16.331 1.00 0.00 H new ATOM 294 N ASP A 22 3.610 6.875 -17.374 1.00 0.00 N ATOM 295 CA ASP A 22 4.410 5.697 -17.688 1.00 0.00 C ATOM 296 C ASP A 22 3.912 4.480 -16.914 1.00 0.00 C ATOM 297 O ASP A 22 3.252 3.604 -17.473 1.00 0.00 O ATOM 298 CB ASP A 22 5.883 5.954 -17.365 1.00 0.00 C ATOM 299 CG ASP A 22 6.731 6.106 -18.613 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.096 5.072 -19.211 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.030 7.258 -18.991 1.00 0.00 O ATOM 0 H ASP A 22 3.173 6.855 -16.453 1.00 0.00 H new ATOM 0 HA ASP A 22 4.310 5.493 -18.754 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.967 6.857 -16.760 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.269 5.130 -16.765 1.00 0.00 H new ATOM 306 N TYR A 23 4.234 4.432 -15.626 1.00 0.00 N ATOM 307 CA TYR A 23 3.823 3.321 -14.776 1.00 0.00 C ATOM 308 C TYR A 23 2.304 3.275 -14.637 1.00 0.00 C ATOM 309 O TYR A 23 1.725 2.220 -14.380 1.00 0.00 O ATOM 310 CB TYR A 23 4.468 3.442 -13.395 1.00 0.00 C ATOM 311 CG TYR A 23 5.938 3.796 -13.442 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.847 2.985 -14.108 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.415 4.944 -12.822 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.190 3.305 -14.153 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.757 5.273 -12.863 1.00 0.00 C ATOM 316 CZ TYR A 23 8.640 4.450 -13.529 1.00 0.00 C ATOM 317 OH TYR A 23 9.977 4.772 -13.573 1.00 0.00 O ATOM 0 H TYR A 23 4.778 5.150 -15.148 1.00 0.00 H new ATOM 0 HA TYR A 23 4.156 2.395 -15.245 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.938 4.202 -12.821 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.347 2.499 -12.863 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.498 2.089 -14.599 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.726 5.590 -12.299 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.884 2.662 -14.674 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.112 6.169 -12.376 1.00 0.00 H new ATOM 0 HH TYR A 23 10.128 5.609 -13.086 1.00 0.00 H new ATOM 327 N MET A 24 1.665 4.427 -14.811 1.00 0.00 N ATOM 328 CA MET A 24 0.213 4.519 -14.707 1.00 0.00 C ATOM 329 C MET A 24 -0.463 3.682 -15.789 1.00 0.00 C ATOM 330 O MET A 24 -1.433 2.973 -15.522 1.00 0.00 O ATOM 331 CB MET A 24 -0.236 5.977 -14.819 1.00 0.00 C ATOM 332 CG MET A 24 0.063 6.802 -13.578 1.00 0.00 C ATOM 333 SD MET A 24 1.717 7.517 -13.601 1.00 0.00 S ATOM 334 CE MET A 24 2.573 6.429 -12.464 1.00 0.00 C ATOM 0 H MET A 24 2.129 5.310 -15.025 1.00 0.00 H new ATOM 0 HA MET A 24 -0.082 4.129 -13.733 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.256 6.435 -15.677 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.308 6.004 -15.014 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.673 7.601 -13.492 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.045 6.173 -12.694 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.580 6.237 -12.833 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.630 6.900 -11.483 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.030 5.487 -12.383 1.00 0.00 H new ATOM 344 N TYR A 25 0.055 3.770 -17.008 1.00 0.00 N ATOM 345 CA TYR A 25 -0.501 3.022 -18.130 1.00 0.00 C ATOM 346 C TYR A 25 -0.290 1.523 -17.944 1.00 0.00 C ATOM 347 O TYR A 25 -0.849 0.710 -18.680 1.00 0.00 O ATOM 348 CB TYR A 25 0.140 3.480 -19.442 1.00 0.00 C ATOM 349 CG TYR A 25 -0.433 4.772 -19.977 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.434 5.927 -19.204 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.974 4.839 -21.255 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.957 7.110 -19.689 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.498 6.019 -21.748 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.487 7.151 -20.961 1.00 0.00 C ATOM 355 OH TYR A 25 -2.009 8.328 -21.448 1.00 0.00 O ATOM 0 H TYR A 25 0.859 4.351 -17.245 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.573 3.217 -18.169 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.212 3.604 -19.289 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.013 2.698 -20.191 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.019 5.899 -18.207 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.985 3.954 -21.874 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.951 7.998 -19.075 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.914 6.054 -22.744 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.341 8.186 -22.359 1.00 0.00 H new ATOM 365 N SER A 26 0.521 1.165 -16.954 1.00 0.00 N ATOM 366 CA SER A 26 0.809 -0.237 -16.671 1.00 0.00 C ATOM 367 C SER A 26 -0.250 -0.834 -15.750 1.00 0.00 C ATOM 368 O SER A 26 0.029 -1.750 -14.975 1.00 0.00 O ATOM 369 CB SER A 26 2.193 -0.376 -16.033 1.00 0.00 C ATOM 370 OG SER A 26 2.737 -1.663 -16.270 1.00 0.00 O ATOM 0 H SER A 26 0.990 1.826 -16.334 1.00 0.00 H new ATOM 0 HA SER A 26 0.795 -0.783 -17.614 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.861 0.385 -16.437 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.121 -0.200 -14.960 1.00 0.00 H new ATOM 0 HG SER A 26 2.138 -2.345 -15.899 1.00 0.00 H new ATOM 376 N HIS A 27 -1.468 -0.309 -15.840 1.00 0.00 N ATOM 377 CA HIS A 27 -2.571 -0.790 -15.016 1.00 0.00 C ATOM 378 C HIS A 27 -2.209 -0.730 -13.535 1.00 0.00 C ATOM 379 O HIS A 27 -2.322 -1.724 -12.817 1.00 0.00 O ATOM 380 CB HIS A 27 -2.940 -2.221 -15.405 1.00 0.00 C ATOM 381 CG HIS A 27 -3.882 -2.302 -16.567 1.00 0.00 C ATOM 382 ND1 HIS A 27 -3.968 -3.404 -17.391 1.00 0.00 N ATOM 383 CD2 HIS A 27 -4.784 -1.410 -17.039 1.00 0.00 C ATOM 384 CE1 HIS A 27 -4.880 -3.185 -18.321 1.00 0.00 C ATOM 385 NE2 HIS A 27 -5.391 -1.982 -18.130 1.00 0.00 N ATOM 0 H HIS A 27 -1.716 0.450 -16.475 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.430 -0.142 -15.189 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.030 -2.769 -15.647 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.392 -2.717 -14.546 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.988 -0.430 -16.633 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.160 -3.873 -19.105 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.118 -1.549 -18.700 1.00 0.00 H new ATOM 393 N CYS A 28 -1.773 0.441 -13.084 1.00 0.00 N ATOM 394 CA CYS A 28 -1.392 0.631 -11.689 1.00 0.00 C ATOM 395 C CYS A 28 -2.297 1.657 -11.014 1.00 0.00 C ATOM 396 O CYS A 28 -2.372 1.722 -9.786 1.00 0.00 O ATOM 397 CB CYS A 28 0.067 1.080 -11.594 1.00 0.00 C ATOM 398 SG CYS A 28 0.956 0.415 -10.149 1.00 0.00 S ATOM 0 H CYS A 28 -1.675 1.274 -13.665 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.505 -0.323 -11.173 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.590 0.775 -12.501 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.099 2.169 -11.558 1.00 0.00 H new ATOM 403 N PHE A 29 -2.983 2.457 -11.823 1.00 0.00 N ATOM 404 CA PHE A 29 -3.883 3.481 -11.305 1.00 0.00 C ATOM 405 C PHE A 29 -5.321 3.211 -11.738 1.00 0.00 C ATOM 406 O PHE A 29 -6.269 3.641 -11.082 1.00 0.00 O ATOM 407 CB PHE A 29 -3.445 4.865 -11.785 1.00 0.00 C ATOM 408 CG PHE A 29 -2.285 5.428 -11.015 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.100 4.718 -10.903 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.379 6.667 -10.401 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.031 5.233 -10.195 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.313 7.187 -9.692 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.138 6.469 -9.588 1.00 0.00 C ATOM 0 H PHE A 29 -2.933 2.416 -12.841 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.839 3.451 -10.216 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.176 4.807 -12.840 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.289 5.551 -11.708 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.011 3.751 -11.375 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.296 7.233 -10.478 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.887 4.670 -10.116 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.399 8.154 -9.219 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.696 6.873 -9.033 1.00 0.00 H new ATOM 423 N GLY A 30 -5.474 2.496 -12.848 1.00 0.00 N ATOM 424 CA GLY A 30 -6.799 2.182 -13.351 1.00 0.00 C ATOM 425 C GLY A 30 -7.371 3.291 -14.212 1.00 0.00 C ATOM 426 O GLY A 30 -8.585 3.488 -14.257 1.00 0.00 O ATOM 0 H GLY A 30 -4.705 2.129 -13.408 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.755 1.261 -13.933 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.468 1.997 -12.511 1.00 0.00 H new