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= -0.0369 (180deg=-0.596) 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= -1.09 (180deg=-3.72!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -54:sc= 0.0213 USER MOD Single : A 27 HIS : no HD1:sc= -0.0987 X(o=-0.099,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.856 3.268 -8.702 1.00 0.00 N ATOM 72 CA CYS A 5 3.543 3.844 -8.436 1.00 0.00 C ATOM 73 C CYS A 5 3.439 4.315 -6.989 1.00 0.00 C ATOM 74 O CYS A 5 4.436 4.371 -6.270 1.00 0.00 O ATOM 75 CB CYS A 5 2.445 2.820 -8.731 1.00 0.00 C ATOM 76 SG CYS A 5 2.678 1.909 -10.292 1.00 0.00 S ATOM 0 HA CYS A 5 3.412 4.706 -9.090 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.399 2.106 -7.909 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.484 3.333 -8.762 1.00 0.00 H new ATOM 81 N TRP A 6 2.225 4.652 -6.569 1.00 0.00 N ATOM 82 CA TRP A 6 1.989 5.118 -5.207 1.00 0.00 C ATOM 83 C TRP A 6 0.558 4.824 -4.770 1.00 0.00 C ATOM 84 O TRP A 6 0.331 4.220 -3.722 1.00 0.00 O ATOM 85 CB TRP A 6 2.269 6.618 -5.104 1.00 0.00 C ATOM 86 CG TRP A 6 3.019 6.999 -3.863 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.338 7.340 -3.775 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.493 7.076 -2.534 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.664 7.624 -2.471 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.549 7.470 -1.690 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.232 6.853 -1.974 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.382 7.644 -0.319 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.067 7.025 -0.613 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.137 7.418 0.202 1.00 0.00 C ATOM 0 H TRP A 6 1.389 4.611 -7.152 1.00 0.00 H new ATOM 0 HA TRP A 6 2.668 4.582 -4.544 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.840 6.934 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.323 7.159 -5.129 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.024 7.381 -4.608 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.587 7.904 -2.138 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.401 6.551 -2.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.205 7.947 0.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.097 6.854 -0.170 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.976 7.545 1.262 1.00 0.00 H new ATOM 105 N TYR A 7 -0.403 5.253 -5.581 1.00 0.00 N ATOM 106 CA TYR A 7 -1.812 5.038 -5.276 1.00 0.00 C ATOM 107 C TYR A 7 -2.683 5.319 -6.497 1.00 0.00 C ATOM 108 O TYR A 7 -2.183 5.450 -7.615 1.00 0.00 O ATOM 109 CB TYR A 7 -2.246 5.928 -4.110 1.00 0.00 C ATOM 110 CG TYR A 7 -3.135 5.224 -3.110 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.739 4.033 -2.515 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.372 5.752 -2.759 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.548 3.387 -1.601 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.188 5.113 -1.845 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.772 3.931 -1.269 1.00 0.00 C ATOM 116 OH TYR A 7 -5.580 3.291 -0.358 1.00 0.00 O ATOM 0 H TYR A 7 -0.232 5.751 -6.454 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.940 3.993 -4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.359 6.299 -3.597 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.773 6.797 -4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.781 3.605 -2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.701 6.677 -3.208 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.225 2.461 -1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.146 5.537 -1.583 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.405 3.805 -0.235 1.00 0.00 H new ATOM 126 N THR A 8 -3.990 5.413 -6.275 1.00 0.00 N ATOM 127 CA THR A 8 -4.932 5.679 -7.355 1.00 0.00 C ATOM 128 C THR A 8 -5.318 7.153 -7.398 1.00 0.00 C ATOM 129 O THR A 8 -6.394 7.510 -7.878 1.00 0.00 O ATOM 130 CB THR A 8 -6.208 4.829 -7.209 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.872 3.511 -6.762 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.957 4.746 -8.530 1.00 0.00 C ATOM 0 H THR A 8 -4.421 5.309 -5.356 1.00 0.00 H new ATOM 0 HA THR A 8 -4.431 5.411 -8.285 1.00 0.00 H new ATOM 0 HB THR A 8 -6.853 5.308 -6.473 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.689 2.978 -6.670 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.854 4.141 -8.402 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.238 5.749 -8.852 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.316 4.289 -9.284 1.00 0.00 H new ATOM 140 N LEU A 9 -4.433 8.006 -6.893 1.00 0.00 N ATOM 141 CA LEU A 9 -4.681 9.443 -6.874 1.00 0.00 C ATOM 142 C LEU A 9 -4.721 10.008 -8.290 1.00 0.00 C ATOM 143 O LEU A 9 -5.403 10.997 -8.556 1.00 0.00 O ATOM 144 CB LEU A 9 -3.601 10.156 -6.059 1.00 0.00 C ATOM 145 CG LEU A 9 -3.922 10.394 -4.582 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.821 9.095 -3.799 1.00 0.00 C ATOM 147 CD2 LEU A 9 -2.990 11.445 -3.997 1.00 0.00 C ATOM 0 H LEU A 9 -3.538 7.727 -6.491 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.651 9.613 -6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.683 9.572 -6.121 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.398 11.120 -6.526 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.945 10.762 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.052 9.283 -2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.529 8.371 -4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.809 8.698 -3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.232 11.602 -2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.958 11.105 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.111 12.382 -4.541 1.00 0.00 H new ATOM 159 N ALA A 10 -3.987 9.371 -9.197 1.00 0.00 N ATOM 160 CA ALA A 10 -3.942 9.806 -10.587 1.00 0.00 C ATOM 161 C ALA A 10 -3.317 11.192 -10.708 1.00 0.00 C ATOM 162 O ALA A 10 -3.974 12.145 -11.126 1.00 0.00 O ATOM 163 CB ALA A 10 -5.340 9.801 -11.187 1.00 0.00 C ATOM 0 H ALA A 10 -3.415 8.551 -8.993 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.318 9.105 -11.142 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.291 10.128 -12.226 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.751 8.792 -11.143 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.981 10.479 -10.623 1.00 0.00 H new ATOM 169 N MET A 11 -2.045 11.297 -10.338 1.00 0.00 N ATOM 170 CA MET A 11 -1.331 12.567 -10.406 1.00 0.00 C ATOM 171 C MET A 11 -1.244 13.065 -11.845 1.00 0.00 C ATOM 172 O MET A 11 -1.873 14.059 -12.209 1.00 0.00 O ATOM 173 CB MET A 11 0.073 12.420 -9.818 1.00 0.00 C ATOM 174 CG MET A 11 0.093 11.761 -8.448 1.00 0.00 C ATOM 175 SD MET A 11 0.925 10.162 -8.458 1.00 0.00 S ATOM 176 CE MET A 11 0.203 9.396 -7.009 1.00 0.00 C ATOM 0 H MET A 11 -1.487 10.518 -9.988 1.00 0.00 H new ATOM 0 HA MET A 11 -1.886 13.299 -9.820 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.685 11.833 -10.503 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.532 13.406 -9.745 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.592 12.421 -7.739 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.931 11.631 -8.097 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.996 9.075 -6.334 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.439 10.115 -6.499 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.389 8.532 -7.311 1.00 0.00 H new ATOM 186 N CYS A 12 -0.459 12.368 -12.661 1.00 0.00 N ATOM 187 CA CYS A 12 -0.288 12.739 -14.060 1.00 0.00 C ATOM 188 C CYS A 12 -1.639 12.863 -14.759 1.00 0.00 C ATOM 189 O CYS A 12 -2.633 12.289 -14.318 1.00 0.00 O ATOM 190 CB CYS A 12 0.579 11.705 -14.782 1.00 0.00 C ATOM 191 SG CYS A 12 -0.259 10.118 -15.090 1.00 0.00 S ATOM 0 H CYS A 12 0.069 11.543 -12.376 1.00 0.00 H new ATOM 0 HA CYS A 12 0.210 13.708 -14.094 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.906 12.122 -15.735 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.476 11.521 -14.190 1.00 0.00 H new ATOM 196 N GLY A 13 -1.666 13.617 -15.854 1.00 0.00 N ATOM 197 CA GLY A 13 -2.899 13.803 -16.597 1.00 0.00 C ATOM 198 C GLY A 13 -3.665 15.032 -16.151 1.00 0.00 C ATOM 199 O GLY A 13 -4.488 15.563 -16.896 1.00 0.00 O ATOM 0 H GLY A 13 -0.856 14.102 -16.240 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.670 13.887 -17.659 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.529 12.922 -16.475 1.00 0.00 H new ATOM 203 N ALA A 14 -3.395 15.485 -14.931 1.00 0.00 N ATOM 204 CA ALA A 14 -4.065 16.660 -14.387 1.00 0.00 C ATOM 205 C ALA A 14 -3.098 17.832 -14.256 1.00 0.00 C ATOM 206 O ALA A 14 -3.287 18.715 -13.421 1.00 0.00 O ATOM 207 CB ALA A 14 -4.688 16.335 -13.038 1.00 0.00 C ATOM 0 H ALA A 14 -2.717 15.056 -14.301 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.855 16.950 -15.080 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.185 17.221 -12.644 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.417 15.533 -13.157 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.909 16.017 -12.345 1.00 0.00 H new ATOM 213 N GLY A 15 -2.061 17.833 -15.088 1.00 0.00 N ATOM 214 CA GLY A 15 -1.079 18.902 -15.049 1.00 0.00 C ATOM 215 C GLY A 15 0.218 18.473 -14.392 1.00 0.00 C ATOM 216 O GLY A 15 1.271 19.063 -14.637 1.00 0.00 O ATOM 0 H GLY A 15 -1.883 17.113 -15.788 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.874 19.240 -16.065 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.493 19.752 -14.507 1.00 0.00 H new ATOM 220 N TYR A 16 0.143 17.445 -13.554 1.00 0.00 N ATOM 221 CA TYR A 16 1.320 16.940 -12.857 1.00 0.00 C ATOM 222 C TYR A 16 2.441 16.618 -13.841 1.00 0.00 C ATOM 223 O TYR A 16 3.622 16.746 -13.518 1.00 0.00 O ATOM 224 CB TYR A 16 0.963 15.693 -12.047 1.00 0.00 C ATOM 225 CG TYR A 16 0.671 15.979 -10.591 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.593 16.384 -10.182 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.660 15.843 -9.624 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.864 16.647 -8.854 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.398 16.102 -8.293 1.00 0.00 C ATOM 230 CZ TYR A 16 0.134 16.505 -7.913 1.00 0.00 C ATOM 231 OH TYR A 16 -0.132 16.765 -6.588 1.00 0.00 O ATOM 0 H TYR A 16 -0.720 16.945 -13.341 1.00 0.00 H new ATOM 0 HA TYR A 16 1.670 17.718 -12.179 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.092 15.215 -12.496 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.786 14.981 -12.111 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.378 16.495 -10.916 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.651 15.529 -9.919 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.852 16.962 -8.554 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.178 15.990 -7.554 1.00 0.00 H new ATOM 0 HH TYR A 16 0.678 16.616 -6.056 1.00 0.00 H new ATOM 241 N ASP A 17 2.061 16.200 -15.043 1.00 0.00 N ATOM 242 CA ASP A 17 3.032 15.860 -16.077 1.00 0.00 C ATOM 243 C ASP A 17 2.774 16.662 -17.349 1.00 0.00 C ATOM 244 O ASP A 17 1.908 17.536 -17.378 1.00 0.00 O ATOM 245 CB ASP A 17 2.979 14.363 -16.384 1.00 0.00 C ATOM 246 CG ASP A 17 3.348 13.512 -15.184 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.690 13.654 -14.132 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.295 12.706 -15.296 1.00 0.00 O ATOM 0 H ASP A 17 1.087 16.088 -15.326 1.00 0.00 H new ATOM 0 HA ASP A 17 4.025 16.112 -15.705 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.976 14.099 -16.718 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.658 14.140 -17.207 1.00 0.00 H new ATOM 253 N SER A 18 3.533 16.359 -18.397 1.00 0.00 N ATOM 254 CA SER A 18 3.390 17.055 -19.670 1.00 0.00 C ATOM 255 C SER A 18 2.266 16.443 -20.501 1.00 0.00 C ATOM 256 O SER A 18 2.594 15.477 -21.188 1.00 0.00 O ATOM 257 CB SER A 18 4.704 17.005 -20.453 1.00 0.00 C ATOM 258 OG SER A 18 5.662 17.890 -19.900 1.00 0.00 O ATOM 0 H SER A 18 4.253 15.636 -18.390 1.00 0.00 H new ATOM 0 HA SER A 18 3.139 18.095 -19.461 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.097 15.988 -20.445 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.520 17.268 -21.495 1.00 0.00 H new ATOM 0 HG SER A 18 6.493 17.838 -20.417 1.00 0.00 H new ATOM 263 N GLY A 19 1.131 16.450 -19.783 1.00 0.00 N ATOM 264 CA GLY A 19 0.215 15.324 -19.819 1.00 0.00 C ATOM 265 C GLY A 19 0.869 14.062 -20.346 1.00 0.00 C ATOM 266 O GLY A 19 0.662 13.682 -21.499 1.00 0.00 O ATOM 0 H GLY A 19 0.838 17.219 -19.180 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.168 15.139 -18.816 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.641 15.575 -20.446 1.00 0.00 H new ATOM 270 N THR A 20 1.661 13.410 -19.501 1.00 0.00 N ATOM 271 CA THR A 20 2.349 12.185 -19.889 1.00 0.00 C ATOM 272 C THR A 20 2.581 11.280 -18.685 1.00 0.00 C ATOM 273 O THR A 20 2.933 11.748 -17.602 1.00 0.00 O ATOM 274 CB THR A 20 3.703 12.489 -20.557 1.00 0.00 C ATOM 275 OG1 THR A 20 4.212 11.310 -21.191 1.00 0.00 O ATOM 276 CG2 THR A 20 4.709 12.996 -19.535 1.00 0.00 C ATOM 0 H THR A 20 1.842 13.710 -18.543 1.00 0.00 H new ATOM 0 HA THR A 20 1.705 11.674 -20.605 1.00 0.00 H new ATOM 0 HB THR A 20 3.547 13.265 -21.306 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.072 11.512 -21.615 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.657 13.204 -20.030 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.332 13.910 -19.075 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.860 12.238 -18.766 1.00 0.00 H new ATOM 284 N CYS A 21 2.382 9.980 -18.881 1.00 0.00 N ATOM 285 CA CYS A 21 2.570 9.008 -17.811 1.00 0.00 C ATOM 286 C CYS A 21 3.429 7.838 -18.283 1.00 0.00 C ATOM 287 O CYS A 21 3.931 7.838 -19.407 1.00 0.00 O ATOM 288 CB CYS A 21 1.216 8.494 -17.317 1.00 0.00 C ATOM 289 SG CYS A 21 -0.020 9.803 -17.041 1.00 0.00 S ATOM 0 H CYS A 21 2.091 9.576 -19.771 1.00 0.00 H new ATOM 0 HA CYS A 21 3.085 9.505 -16.989 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.822 7.784 -18.044 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.365 7.947 -16.386 1.00 0.00 H new ATOM 294 N ASP A 22 3.592 6.844 -17.418 1.00 0.00 N ATOM 295 CA ASP A 22 4.388 5.667 -17.746 1.00 0.00 C ATOM 296 C ASP A 22 3.900 4.447 -16.972 1.00 0.00 C ATOM 297 O ASP A 22 3.230 3.575 -17.526 1.00 0.00 O ATOM 298 CB ASP A 22 5.865 5.923 -17.440 1.00 0.00 C ATOM 299 CG ASP A 22 6.692 6.110 -18.697 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.735 7.245 -19.215 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.296 5.121 -19.163 1.00 0.00 O ATOM 0 H ASP A 22 3.183 6.829 -16.484 1.00 0.00 H new ATOM 0 HA ASP A 22 4.274 5.468 -18.812 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.955 6.811 -16.814 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.265 5.087 -16.867 1.00 0.00 H new ATOM 306 N TYR A 23 4.239 4.392 -15.689 1.00 0.00 N ATOM 307 CA TYR A 23 3.838 3.277 -14.839 1.00 0.00 C ATOM 308 C TYR A 23 2.321 3.229 -14.683 1.00 0.00 C ATOM 309 O TYR A 23 1.747 2.173 -14.419 1.00 0.00 O ATOM 310 CB TYR A 23 4.500 3.392 -13.465 1.00 0.00 C ATOM 311 CG TYR A 23 5.969 3.744 -13.528 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.872 2.921 -14.189 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.453 4.898 -12.925 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.216 3.238 -14.248 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.795 5.224 -12.981 1.00 0.00 C ATOM 316 CZ TYR A 23 8.672 4.391 -13.643 1.00 0.00 C ATOM 317 OH TYR A 23 10.009 4.711 -13.700 1.00 0.00 O ATOM 0 H TYR A 23 4.791 5.107 -15.214 1.00 0.00 H new ATOM 0 HA TYR A 23 4.165 2.353 -15.316 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.978 4.151 -12.882 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.384 2.447 -12.935 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.518 2.018 -14.665 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.769 5.551 -12.404 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.905 2.587 -14.765 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.155 6.126 -12.509 1.00 0.00 H new ATOM 0 HH TYR A 23 10.164 5.554 -13.226 1.00 0.00 H new ATOM 327 N MET A 24 1.679 4.381 -14.850 1.00 0.00 N ATOM 328 CA MET A 24 0.228 4.470 -14.730 1.00 0.00 C ATOM 329 C MET A 24 -0.459 3.624 -15.797 1.00 0.00 C ATOM 330 O MET A 24 -1.423 2.913 -15.513 1.00 0.00 O ATOM 331 CB MET A 24 -0.225 5.927 -14.847 1.00 0.00 C ATOM 332 CG MET A 24 0.083 6.761 -13.614 1.00 0.00 C ATOM 333 SD MET A 24 1.733 7.487 -13.662 1.00 0.00 S ATOM 334 CE MET A 24 2.625 6.374 -12.578 1.00 0.00 C ATOM 0 H MET A 24 2.140 5.264 -15.068 1.00 0.00 H new ATOM 0 HA MET A 24 -0.055 4.086 -13.750 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.258 6.381 -15.712 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.299 5.951 -15.033 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.657 7.556 -13.524 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.009 6.137 -12.725 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.610 6.170 -12.997 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.737 6.834 -11.596 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.072 5.440 -12.480 1.00 0.00 H new ATOM 344 N TYR A 25 0.043 3.706 -17.024 1.00 0.00 N ATOM 345 CA TYR A 25 -0.525 2.949 -18.134 1.00 0.00 C ATOM 346 C TYR A 25 -0.308 1.452 -17.940 1.00 0.00 C ATOM 347 O TYR A 25 -0.881 0.632 -18.657 1.00 0.00 O ATOM 348 CB TYR A 25 0.098 3.399 -19.456 1.00 0.00 C ATOM 349 CG TYR A 25 -0.484 4.687 -19.993 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.485 5.845 -19.227 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.034 4.745 -21.268 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.016 7.024 -19.713 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.567 5.919 -21.764 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.556 7.056 -20.982 1.00 0.00 C ATOM 355 OH TYR A 25 -2.086 8.228 -21.471 1.00 0.00 O ATOM 0 H TYR A 25 0.842 4.289 -17.275 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.598 3.141 -18.161 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.172 3.525 -19.317 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.037 2.612 -20.198 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.063 5.824 -18.233 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.045 3.857 -21.882 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.008 7.915 -19.103 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.990 5.947 -22.757 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.424 8.080 -22.379 1.00 0.00 H new ATOM 365 N SER A 26 0.524 1.103 -16.964 1.00 0.00 N ATOM 366 CA SER A 26 0.820 -0.296 -16.675 1.00 0.00 C ATOM 367 C SER A 26 -0.216 -0.886 -15.724 1.00 0.00 C ATOM 368 O SER A 26 0.089 -1.778 -14.932 1.00 0.00 O ATOM 369 CB SER A 26 2.219 -0.429 -16.071 1.00 0.00 C ATOM 370 OG SER A 26 2.738 -1.733 -16.266 1.00 0.00 O ATOM 0 H SER A 26 1.005 1.769 -16.360 1.00 0.00 H new ATOM 0 HA SER A 26 0.783 -0.851 -17.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.886 0.303 -16.527 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.181 -0.205 -15.005 1.00 0.00 H new ATOM 0 HG SER A 26 2.105 -2.393 -15.913 1.00 0.00 H new ATOM 376 N HIS A 27 -1.442 -0.380 -15.807 1.00 0.00 N ATOM 377 CA HIS A 27 -2.525 -0.857 -14.954 1.00 0.00 C ATOM 378 C HIS A 27 -2.142 -0.754 -13.481 1.00 0.00 C ATOM 379 O HIS A 27 -2.225 -1.732 -12.737 1.00 0.00 O ATOM 380 CB HIS A 27 -2.878 -2.303 -15.301 1.00 0.00 C ATOM 381 CG HIS A 27 -4.318 -2.641 -15.067 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.724 -3.751 -14.356 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.451 -2.008 -15.452 1.00 0.00 C ATOM 384 CE1 HIS A 27 -6.044 -3.786 -14.315 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.509 -2.739 -14.973 1.00 0.00 N ATOM 0 H HIS A 27 -1.711 0.360 -16.456 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.397 -0.227 -15.130 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.636 -2.486 -16.348 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.255 -2.973 -14.708 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.511 -1.097 -16.029 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.641 -4.542 -13.827 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.495 -2.511 -15.104 1.00 0.00 H new ATOM 393 N CYS A 28 -1.720 0.436 -13.066 1.00 0.00 N ATOM 394 CA CYS A 28 -1.322 0.667 -11.682 1.00 0.00 C ATOM 395 C CYS A 28 -2.249 1.676 -11.011 1.00 0.00 C ATOM 396 O CYS A 28 -2.316 1.753 -9.784 1.00 0.00 O ATOM 397 CB CYS A 28 0.123 1.167 -11.622 1.00 0.00 C ATOM 398 SG CYS A 28 1.052 0.584 -10.168 1.00 0.00 S ATOM 0 H CYS A 28 -1.645 1.256 -13.669 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.395 -0.279 -11.146 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.644 0.848 -12.525 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.119 2.257 -11.624 1.00 0.00 H new ATOM 403 N PHE A 29 -2.964 2.446 -11.824 1.00 0.00 N ATOM 404 CA PHE A 29 -3.888 3.451 -11.309 1.00 0.00 C ATOM 405 C PHE A 29 -5.321 3.140 -11.733 1.00 0.00 C ATOM 406 O PHE A 29 -6.277 3.557 -11.080 1.00 0.00 O ATOM 407 CB PHE A 29 -3.488 4.843 -11.803 1.00 0.00 C ATOM 408 CG PHE A 29 -2.352 5.449 -11.031 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.146 4.778 -10.905 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.488 6.691 -10.431 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.099 5.333 -10.194 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.445 7.251 -9.720 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.248 6.572 -9.602 1.00 0.00 C ATOM 0 H PHE A 29 -2.922 2.394 -12.842 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.838 3.431 -10.220 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.209 4.780 -12.855 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.352 5.504 -11.741 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.023 3.810 -11.368 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.421 7.227 -10.521 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.835 4.798 -10.101 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.565 8.219 -9.257 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.570 7.009 -9.048 1.00 0.00 H new ATOM 423 N GLY A 30 -5.460 2.406 -12.832 1.00 0.00 N ATOM 424 CA GLY A 30 -6.778 2.052 -13.326 1.00 0.00 C ATOM 425 C GLY A 30 -7.358 3.112 -14.242 1.00 0.00 C ATOM 426 O GLY A 30 -8.577 3.252 -14.348 1.00 0.00 O ATOM 0 H GLY A 30 -4.684 2.050 -13.389 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.719 1.105 -13.863 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.450 1.899 -12.482 1.00 0.00 H new