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 -108:sc= -2.43 (180deg=-3.83!) 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 137:sc= -1.28 (180deg=-4.01!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -57:sc= 0.441 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.783 3.291 -8.667 1.00 0.00 N ATOM 72 CA CYS A 5 3.473 3.873 -8.401 1.00 0.00 C ATOM 73 C CYS A 5 3.380 4.366 -6.960 1.00 0.00 C ATOM 74 O CYS A 5 4.382 4.428 -6.249 1.00 0.00 O ATOM 75 CB CYS A 5 2.371 2.847 -8.673 1.00 0.00 C ATOM 76 SG CYS A 5 2.618 1.876 -10.195 1.00 0.00 S ATOM 0 HA CYS A 5 3.339 4.725 -9.068 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.308 2.164 -7.826 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.414 3.365 -8.737 1.00 0.00 H new ATOM 81 N TRP A 6 2.170 4.713 -6.537 1.00 0.00 N ATOM 82 CA TRP A 6 1.945 5.201 -5.181 1.00 0.00 C ATOM 83 C TRP A 6 0.504 4.955 -4.746 1.00 0.00 C ATOM 84 O TRP A 6 0.249 4.542 -3.615 1.00 0.00 O ATOM 85 CB TRP A 6 2.271 6.692 -5.092 1.00 0.00 C ATOM 86 CG TRP A 6 3.033 7.062 -3.856 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.352 7.406 -3.779 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.522 7.121 -2.520 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.692 7.676 -2.475 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.587 7.510 -1.683 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.268 6.886 -1.949 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.434 7.666 -0.308 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.118 7.042 -0.584 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.195 7.430 0.224 1.00 0.00 C ATOM 0 H TRP A 6 1.330 4.666 -7.113 1.00 0.00 H new ATOM 0 HA TRP A 6 2.606 4.652 -4.510 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.851 6.982 -5.968 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.342 7.262 -5.121 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.029 7.458 -4.619 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.618 7.955 -2.150 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.431 6.588 -2.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.263 7.963 0.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.154 6.862 -0.132 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.045 7.545 1.287 1.00 0.00 H new ATOM 105 N TYR A 7 -0.434 5.212 -5.651 1.00 0.00 N ATOM 106 CA TYR A 7 -1.850 5.020 -5.359 1.00 0.00 C ATOM 107 C TYR A 7 -2.702 5.296 -6.594 1.00 0.00 C ATOM 108 O TYR A 7 -2.189 5.399 -7.708 1.00 0.00 O ATOM 109 CB TYR A 7 -2.283 5.934 -4.212 1.00 0.00 C ATOM 110 CG TYR A 7 -3.169 5.250 -3.195 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.724 4.138 -2.492 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.452 5.718 -2.937 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.531 3.510 -1.563 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.265 5.097 -2.008 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.800 3.993 -1.325 1.00 0.00 C ATOM 116 OH TYR A 7 -5.606 3.371 -0.399 1.00 0.00 O ATOM 0 H TYR A 7 -0.240 5.554 -6.592 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.997 3.981 -5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.395 6.317 -3.709 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.812 6.793 -4.623 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.730 3.758 -2.675 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.820 6.581 -3.471 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.170 2.645 -1.026 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.259 5.474 -1.818 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.467 3.836 -0.350 1.00 0.00 H new ATOM 126 N THR A 8 -4.010 5.415 -6.387 1.00 0.00 N ATOM 127 CA THR A 8 -4.936 5.678 -7.482 1.00 0.00 C ATOM 128 C THR A 8 -5.318 7.153 -7.536 1.00 0.00 C ATOM 129 O THR A 8 -6.389 7.510 -8.029 1.00 0.00 O ATOM 130 CB THR A 8 -6.217 4.832 -7.350 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.890 3.517 -6.888 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.945 4.742 -8.682 1.00 0.00 C ATOM 0 H THR A 8 -4.452 5.333 -5.471 1.00 0.00 H new ATOM 0 HA THR A 8 -4.422 5.404 -8.404 1.00 0.00 H new ATOM 0 HB THR A 8 -6.874 5.317 -6.628 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.710 2.986 -6.805 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.846 4.140 -8.564 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.218 5.743 -9.016 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.293 4.278 -9.422 1.00 0.00 H new ATOM 140 N LEU A 9 -4.436 8.007 -7.028 1.00 0.00 N ATOM 141 CA LEU A 9 -4.681 9.445 -7.019 1.00 0.00 C ATOM 142 C LEU A 9 -4.631 10.014 -8.434 1.00 0.00 C ATOM 143 O LEU A 9 -5.251 11.036 -8.724 1.00 0.00 O ATOM 144 CB LEU A 9 -3.651 10.152 -6.136 1.00 0.00 C ATOM 145 CG LEU A 9 -4.084 10.437 -4.697 1.00 0.00 C ATOM 146 CD1 LEU A 9 -4.031 9.167 -3.863 1.00 0.00 C ATOM 147 CD2 LEU A 9 -3.209 11.519 -4.082 1.00 0.00 C ATOM 0 H LEU A 9 -3.545 7.729 -6.617 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.678 9.617 -6.613 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.747 9.544 -6.109 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.385 11.098 -6.608 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.113 10.795 -4.711 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.342 9.389 -2.842 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.700 8.421 -4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.012 8.779 -3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.531 11.709 -3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.170 11.189 -4.080 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.298 12.435 -4.666 1.00 0.00 H new ATOM 159 N ALA A 10 -3.890 9.344 -9.310 1.00 0.00 N ATOM 160 CA ALA A 10 -3.762 9.780 -10.695 1.00 0.00 C ATOM 161 C ALA A 10 -3.038 11.119 -10.784 1.00 0.00 C ATOM 162 O ALA A 10 -3.601 12.110 -11.248 1.00 0.00 O ATOM 163 CB ALA A 10 -5.134 9.876 -11.346 1.00 0.00 C ATOM 0 H ALA A 10 -3.369 8.497 -9.085 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.168 9.039 -11.230 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.024 10.203 -12.380 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.617 8.899 -11.323 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.746 10.595 -10.801 1.00 0.00 H new ATOM 169 N MET A 11 -1.787 11.141 -10.336 1.00 0.00 N ATOM 170 CA MET A 11 -0.986 12.359 -10.366 1.00 0.00 C ATOM 171 C MET A 11 -0.992 12.979 -11.760 1.00 0.00 C ATOM 172 O MET A 11 -1.602 14.026 -11.981 1.00 0.00 O ATOM 173 CB MET A 11 0.451 12.060 -9.934 1.00 0.00 C ATOM 174 CG MET A 11 0.552 11.422 -8.559 1.00 0.00 C ATOM 175 SD MET A 11 0.434 12.627 -7.223 1.00 0.00 S ATOM 176 CE MET A 11 -0.860 11.898 -6.223 1.00 0.00 C ATOM 0 H MET A 11 -1.306 10.329 -9.948 1.00 0.00 H new ATOM 0 HA MET A 11 -1.427 13.072 -9.669 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.912 11.398 -10.667 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.023 12.988 -9.938 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.241 10.682 -8.447 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.499 10.888 -8.479 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.772 12.487 -6.322 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.049 10.878 -6.559 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.548 11.884 -5.179 1.00 0.00 H new ATOM 186 N CYS A 12 -0.310 12.328 -12.695 1.00 0.00 N ATOM 187 CA CYS A 12 -0.236 12.816 -14.067 1.00 0.00 C ATOM 188 C CYS A 12 -1.630 12.959 -14.670 1.00 0.00 C ATOM 189 O CYS A 12 -2.585 12.337 -14.206 1.00 0.00 O ATOM 190 CB CYS A 12 0.606 11.867 -14.923 1.00 0.00 C ATOM 191 SG CYS A 12 -0.153 10.233 -15.188 1.00 0.00 S ATOM 0 H CYS A 12 0.200 11.461 -12.528 1.00 0.00 H new ATOM 0 HA CYS A 12 0.237 13.798 -14.051 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.787 12.333 -15.892 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.578 11.732 -14.448 1.00 0.00 H new ATOM 196 N GLY A 13 -1.739 13.784 -15.707 1.00 0.00 N ATOM 197 CA GLY A 13 -3.020 13.994 -16.356 1.00 0.00 C ATOM 198 C GLY A 13 -3.764 15.191 -15.797 1.00 0.00 C ATOM 199 O GLY A 13 -4.573 15.806 -16.490 1.00 0.00 O ATOM 0 H GLY A 13 -0.963 14.310 -16.109 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.863 14.135 -17.425 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.634 13.101 -16.238 1.00 0.00 H new ATOM 203 N ALA A 14 -3.491 15.521 -14.539 1.00 0.00 N ATOM 204 CA ALA A 14 -4.140 16.651 -13.887 1.00 0.00 C ATOM 205 C ALA A 14 -3.216 17.864 -13.843 1.00 0.00 C ATOM 206 O ALA A 14 -3.375 18.747 -13.001 1.00 0.00 O ATOM 207 CB ALA A 14 -4.580 16.269 -12.481 1.00 0.00 C ATOM 0 H ALA A 14 -2.824 15.021 -13.951 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.021 16.918 -14.471 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.063 17.123 -12.006 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.283 15.437 -12.533 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.710 15.973 -11.895 1.00 0.00 H new ATOM 213 N GLY A 15 -2.250 17.899 -14.756 1.00 0.00 N ATOM 214 CA GLY A 15 -1.314 19.008 -14.802 1.00 0.00 C ATOM 215 C GLY A 15 -0.014 18.699 -14.088 1.00 0.00 C ATOM 216 O GLY A 15 0.803 19.591 -13.858 1.00 0.00 O ATOM 0 H GLY A 15 -2.099 17.180 -15.464 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.103 19.259 -15.842 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.774 19.886 -14.349 1.00 0.00 H new ATOM 220 N TYR A 16 0.179 17.434 -13.733 1.00 0.00 N ATOM 221 CA TYR A 16 1.388 17.011 -13.037 1.00 0.00 C ATOM 222 C TYR A 16 2.499 16.676 -14.027 1.00 0.00 C ATOM 223 O TYR A 16 3.682 16.829 -13.725 1.00 0.00 O ATOM 224 CB TYR A 16 1.094 15.797 -12.153 1.00 0.00 C ATOM 225 CG TYR A 16 0.785 16.154 -10.717 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.274 16.996 -10.402 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.552 15.648 -9.674 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.559 17.326 -9.091 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.273 15.971 -8.360 1.00 0.00 C ATOM 230 CZ TYR A 16 0.217 16.810 -8.074 1.00 0.00 C ATOM 231 OH TYR A 16 -0.065 17.135 -6.767 1.00 0.00 O ATOM 0 H TYR A 16 -0.487 16.683 -13.916 1.00 0.00 H new ATOM 0 HA TYR A 16 1.723 17.837 -12.410 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.250 15.249 -12.572 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.952 15.126 -12.175 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.885 17.400 -11.196 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.380 14.991 -9.895 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.385 17.984 -8.864 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.879 15.569 -7.561 1.00 0.00 H new ATOM 0 HH TYR A 16 0.574 16.688 -6.174 1.00 0.00 H new ATOM 241 N ASP A 17 2.108 16.218 -15.212 1.00 0.00 N ATOM 242 CA ASP A 17 3.069 15.863 -16.249 1.00 0.00 C ATOM 243 C ASP A 17 2.805 16.651 -17.528 1.00 0.00 C ATOM 244 O ASP A 17 1.946 17.532 -17.559 1.00 0.00 O ATOM 245 CB ASP A 17 3.008 14.362 -16.539 1.00 0.00 C ATOM 246 CG ASP A 17 3.389 13.524 -15.334 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.777 13.711 -14.262 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.300 12.680 -15.464 1.00 0.00 O ATOM 0 H ASP A 17 1.132 16.084 -15.478 1.00 0.00 H new ATOM 0 HA ASP A 17 4.066 16.115 -15.887 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.000 14.097 -16.858 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.677 14.127 -17.367 1.00 0.00 H new ATOM 253 N SER A 18 3.551 16.330 -18.580 1.00 0.00 N ATOM 254 CA SER A 18 3.401 17.011 -19.860 1.00 0.00 C ATOM 255 C SER A 18 2.266 16.396 -20.674 1.00 0.00 C ATOM 256 O SER A 18 2.583 15.420 -21.352 1.00 0.00 O ATOM 257 CB SER A 18 4.707 16.944 -20.654 1.00 0.00 C ATOM 258 OG SER A 18 5.706 17.757 -20.063 1.00 0.00 O ATOM 0 H SER A 18 4.266 15.602 -18.571 1.00 0.00 H new ATOM 0 HA SER A 18 3.158 18.055 -19.661 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.055 15.912 -20.701 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.530 17.268 -21.679 1.00 0.00 H new ATOM 0 HG SER A 18 6.531 17.695 -20.588 1.00 0.00 H new ATOM 263 N GLY A 19 1.138 16.417 -19.945 1.00 0.00 N ATOM 264 CA GLY A 19 0.216 15.296 -19.959 1.00 0.00 C ATOM 265 C GLY A 19 0.858 14.024 -20.476 1.00 0.00 C ATOM 266 O GLY A 19 0.642 13.632 -21.624 1.00 0.00 O ATOM 0 H GLY A 19 0.855 17.194 -19.348 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.159 15.126 -18.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.644 15.544 -20.581 1.00 0.00 H new ATOM 270 N THR A 20 1.652 13.377 -19.629 1.00 0.00 N ATOM 271 CA THR A 20 2.330 12.143 -20.008 1.00 0.00 C ATOM 272 C THR A 20 2.574 11.255 -18.794 1.00 0.00 C ATOM 273 O THR A 20 2.953 11.736 -17.725 1.00 0.00 O ATOM 274 CB THR A 20 3.677 12.432 -20.697 1.00 0.00 C ATOM 275 OG1 THR A 20 4.174 11.242 -21.320 1.00 0.00 O ATOM 276 CG2 THR A 20 4.698 12.950 -19.695 1.00 0.00 C ATOM 0 H THR A 20 1.842 13.687 -18.676 1.00 0.00 H new ATOM 0 HA THR A 20 1.675 11.624 -20.708 1.00 0.00 H new ATOM 0 HB THR A 20 3.515 13.198 -21.455 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.030 11.435 -21.757 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.641 13.147 -20.205 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.330 13.872 -19.244 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.855 12.203 -18.917 1.00 0.00 H new ATOM 284 N CYS A 21 2.354 9.955 -18.964 1.00 0.00 N ATOM 285 CA CYS A 21 2.550 8.998 -17.882 1.00 0.00 C ATOM 286 C CYS A 21 3.429 7.836 -18.336 1.00 0.00 C ATOM 287 O CYS A 21 3.980 7.854 -19.436 1.00 0.00 O ATOM 288 CB CYS A 21 1.201 8.470 -17.390 1.00 0.00 C ATOM 289 SG CYS A 21 -0.049 9.766 -17.114 1.00 0.00 S ATOM 0 H CYS A 21 2.040 9.541 -19.841 1.00 0.00 H new ATOM 0 HA CYS A 21 3.052 9.512 -17.062 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.815 7.757 -18.118 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.354 7.924 -16.459 1.00 0.00 H new ATOM 294 N ASP A 22 3.554 6.827 -17.481 1.00 0.00 N ATOM 295 CA ASP A 22 4.364 5.656 -17.793 1.00 0.00 C ATOM 296 C ASP A 22 3.899 4.444 -16.992 1.00 0.00 C ATOM 297 O ASP A 22 3.243 3.549 -17.525 1.00 0.00 O ATOM 298 CB ASP A 22 5.839 5.938 -17.506 1.00 0.00 C ATOM 299 CG ASP A 22 6.660 6.077 -18.773 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.523 7.112 -19.457 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.439 5.150 -19.080 1.00 0.00 O ATOM 0 H ASP A 22 3.104 6.797 -16.566 1.00 0.00 H new ATOM 0 HA ASP A 22 4.245 5.435 -18.854 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.923 6.853 -16.920 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.248 5.131 -16.898 1.00 0.00 H new ATOM 306 N TYR A 23 4.244 4.422 -15.709 1.00 0.00 N ATOM 307 CA TYR A 23 3.865 3.318 -14.835 1.00 0.00 C ATOM 308 C TYR A 23 2.350 3.245 -14.675 1.00 0.00 C ATOM 309 O TYR A 23 1.795 2.184 -14.392 1.00 0.00 O ATOM 310 CB TYR A 23 4.527 3.475 -13.465 1.00 0.00 C ATOM 311 CG TYR A 23 5.990 3.849 -13.539 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.886 3.086 -14.277 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.477 4.965 -12.869 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.224 3.423 -14.347 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.813 5.310 -12.934 1.00 0.00 C ATOM 316 CZ TYR A 23 8.683 4.536 -13.674 1.00 0.00 C ATOM 317 OH TYR A 23 10.014 4.876 -13.741 1.00 0.00 O ATOM 0 H TYR A 23 4.785 5.156 -15.252 1.00 0.00 H new ATOM 0 HA TYR A 23 4.208 2.391 -15.293 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.994 4.238 -12.898 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.427 2.540 -12.913 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.530 2.214 -14.805 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.799 5.573 -12.288 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.907 2.818 -14.925 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.175 6.181 -12.408 1.00 0.00 H new ATOM 0 HH TYR A 23 10.172 5.686 -13.212 1.00 0.00 H new ATOM 327 N MET A 24 1.687 4.382 -14.858 1.00 0.00 N ATOM 328 CA MET A 24 0.235 4.448 -14.736 1.00 0.00 C ATOM 329 C MET A 24 -0.439 3.580 -15.794 1.00 0.00 C ATOM 330 O MET A 24 -1.390 2.855 -15.501 1.00 0.00 O ATOM 331 CB MET A 24 -0.244 5.895 -14.866 1.00 0.00 C ATOM 332 CG MET A 24 0.061 6.748 -13.645 1.00 0.00 C ATOM 333 SD MET A 24 1.690 7.516 -13.724 1.00 0.00 S ATOM 334 CE MET A 24 2.628 6.431 -12.651 1.00 0.00 C ATOM 0 H MET A 24 2.132 5.270 -15.091 1.00 0.00 H new ATOM 0 HA MET A 24 -0.040 4.069 -13.751 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.224 6.347 -15.741 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.320 5.899 -15.042 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.698 7.524 -13.550 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.002 6.130 -12.750 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.598 6.222 -13.103 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.775 6.913 -11.684 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.083 5.497 -12.512 1.00 0.00 H new ATOM 344 N TYR A 25 0.058 3.660 -17.023 1.00 0.00 N ATOM 345 CA TYR A 25 -0.498 2.883 -18.124 1.00 0.00 C ATOM 346 C TYR A 25 -0.247 1.392 -17.921 1.00 0.00 C ATOM 347 O TYR A 25 -0.793 0.556 -18.641 1.00 0.00 O ATOM 348 CB TYR A 25 0.108 3.338 -19.453 1.00 0.00 C ATOM 349 CG TYR A 25 -0.501 4.612 -19.992 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.500 5.779 -19.237 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.078 4.650 -21.255 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.055 6.946 -19.725 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.635 5.813 -21.752 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.621 6.958 -20.983 1.00 0.00 C ATOM 355 OH TYR A 25 -2.176 8.118 -21.473 1.00 0.00 O ATOM 0 H TYR A 25 0.845 4.255 -17.282 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.575 3.051 -18.146 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.180 3.485 -19.322 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.018 2.545 -20.190 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.058 5.773 -18.252 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.092 3.755 -21.859 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.046 7.844 -19.125 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.079 5.825 -22.737 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.530 7.957 -22.372 1.00 0.00 H new ATOM 365 N SER A 26 0.582 1.067 -16.935 1.00 0.00 N ATOM 366 CA SER A 26 0.909 -0.322 -16.638 1.00 0.00 C ATOM 367 C SER A 26 -0.127 -0.936 -15.701 1.00 0.00 C ATOM 368 O SER A 26 0.188 -1.814 -14.897 1.00 0.00 O ATOM 369 CB SER A 26 2.301 -0.418 -16.010 1.00 0.00 C ATOM 370 OG SER A 26 2.741 -1.763 -15.948 1.00 0.00 O ATOM 0 H SER A 26 1.040 1.747 -16.328 1.00 0.00 H new ATOM 0 HA SER A 26 0.902 -0.879 -17.575 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.008 0.173 -16.593 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.281 0.008 -15.007 1.00 0.00 H new ATOM 0 HG SER A 26 2.091 -2.297 -15.445 1.00 0.00 H new ATOM 376 N HIS A 27 -1.366 -0.466 -15.810 1.00 0.00 N ATOM 377 CA HIS A 27 -2.450 -0.968 -14.973 1.00 0.00 C ATOM 378 C HIS A 27 -2.093 -0.852 -13.494 1.00 0.00 C ATOM 379 O HIS A 27 -2.195 -1.822 -12.742 1.00 0.00 O ATOM 380 CB HIS A 27 -2.760 -2.423 -15.322 1.00 0.00 C ATOM 381 CG HIS A 27 -3.686 -2.575 -16.490 1.00 0.00 C ATOM 382 ND1 HIS A 27 -3.264 -2.501 -17.800 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.020 -2.799 -16.538 1.00 0.00 C ATOM 384 CE1 HIS A 27 -4.298 -2.671 -18.604 1.00 0.00 C ATOM 385 NE2 HIS A 27 -5.376 -2.855 -17.863 1.00 0.00 N ATOM 0 H HIS A 27 -1.644 0.261 -16.469 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.334 -0.360 -15.164 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.827 -2.943 -15.539 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.202 -2.910 -14.453 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.681 -2.913 -15.692 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.267 -2.661 -19.684 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.319 -3.013 -18.217 1.00 0.00 H new ATOM 393 N CYS A 28 -1.674 0.340 -13.083 1.00 0.00 N ATOM 394 CA CYS A 28 -1.300 0.583 -11.695 1.00 0.00 C ATOM 395 C CYS A 28 -2.234 1.604 -11.051 1.00 0.00 C ATOM 396 O CYS A 28 -2.320 1.697 -9.826 1.00 0.00 O ATOM 397 CB CYS A 28 0.146 1.076 -11.613 1.00 0.00 C ATOM 398 SG CYS A 28 1.058 0.464 -10.159 1.00 0.00 S ATOM 0 H CYS A 28 -1.585 1.153 -13.692 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.387 -0.358 -11.151 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.675 0.770 -12.516 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.147 2.166 -11.597 1.00 0.00 H new ATOM 403 N PHE A 29 -2.933 2.367 -11.885 1.00 0.00 N ATOM 404 CA PHE A 29 -3.860 3.381 -11.398 1.00 0.00 C ATOM 405 C PHE A 29 -5.287 3.072 -11.843 1.00 0.00 C ATOM 406 O PHE A 29 -6.252 3.468 -11.190 1.00 0.00 O ATOM 407 CB PHE A 29 -3.446 4.765 -11.901 1.00 0.00 C ATOM 408 CG PHE A 29 -2.316 5.374 -11.120 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.116 4.697 -10.971 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.455 6.622 -10.535 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.076 5.255 -10.252 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.417 7.184 -9.815 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.226 6.500 -9.675 1.00 0.00 C ATOM 0 H PHE A 29 -2.875 2.302 -12.901 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.828 3.373 -10.309 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.154 4.690 -12.948 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.308 5.431 -11.858 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.992 3.723 -11.421 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.384 7.162 -10.642 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.854 4.717 -10.142 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.538 8.157 -9.363 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.587 6.938 -9.115 1.00 0.00 H new ATOM 423 N GLY A 30 -5.412 2.362 -12.960 1.00 0.00 N ATOM 424 CA GLY A 30 -6.723 2.013 -13.475 1.00 0.00 C ATOM 425 C GLY A 30 -7.211 2.986 -14.529 1.00 0.00 C ATOM 426 O GLY A 30 -8.414 3.196 -14.681 1.00 0.00 O ATOM 0 H GLY A 30 -4.628 2.022 -13.518 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.687 1.010 -13.900 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.437 1.985 -12.652 1.00 0.00 H new