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 -158:sc= -0.0461 (180deg=-0.42) 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 145:sc= -0.538 (180deg=-2.75!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -53:sc= 0.316 USER MOD Single : A 27 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.0071) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 5.086 3.310 -8.471 1.00 0.00 N ATOM 72 CA CYS A 5 3.818 4.003 -8.274 1.00 0.00 C ATOM 73 C CYS A 5 3.692 4.510 -6.840 1.00 0.00 C ATOM 74 O CYS A 5 4.660 4.496 -6.079 1.00 0.00 O ATOM 75 CB CYS A 5 2.649 3.074 -8.603 1.00 0.00 C ATOM 76 SG CYS A 5 2.867 2.118 -10.139 1.00 0.00 S ATOM 0 HA CYS A 5 3.792 4.860 -8.947 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.505 2.381 -7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.739 3.668 -8.684 1.00 0.00 H new ATOM 81 N TRP A 6 2.494 4.955 -6.480 1.00 0.00 N ATOM 82 CA TRP A 6 2.241 5.465 -5.137 1.00 0.00 C ATOM 83 C TRP A 6 0.817 5.148 -4.693 1.00 0.00 C ATOM 84 O TRP A 6 0.592 4.707 -3.566 1.00 0.00 O ATOM 85 CB TRP A 6 2.478 6.976 -5.091 1.00 0.00 C ATOM 86 CG TRP A 6 3.195 7.427 -3.854 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.504 7.806 -3.758 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.644 7.544 -2.538 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.799 8.151 -2.462 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.675 8.000 -1.694 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.379 7.309 -1.991 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.478 8.224 -0.334 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.186 7.532 -0.641 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.230 7.987 0.175 1.00 0.00 C ATOM 0 H TRP A 6 1.683 4.973 -7.098 1.00 0.00 H new ATOM 0 HA TRP A 6 2.933 4.974 -4.452 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.056 7.273 -5.966 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.518 7.489 -5.154 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.204 7.831 -4.580 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.708 8.468 -2.126 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.568 6.960 -2.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.282 8.573 0.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.213 7.352 -0.207 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.046 8.154 1.226 1.00 0.00 H new ATOM 105 N TYR A 7 -0.140 5.374 -5.586 1.00 0.00 N ATOM 106 CA TYR A 7 -1.543 5.113 -5.285 1.00 0.00 C ATOM 107 C TYR A 7 -2.428 5.448 -6.481 1.00 0.00 C ATOM 108 O TYR A 7 -1.941 5.639 -7.596 1.00 0.00 O ATOM 109 CB TYR A 7 -1.984 5.926 -4.067 1.00 0.00 C ATOM 110 CG TYR A 7 -2.813 5.136 -3.079 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.297 4.007 -2.455 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.112 5.520 -2.769 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.051 3.282 -1.553 1.00 0.00 C ATOM 114 CE2 TYR A 7 -4.873 4.801 -1.867 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.338 3.683 -1.263 1.00 0.00 C ATOM 116 OH TYR A 7 -5.092 2.964 -0.363 1.00 0.00 O ATOM 0 H TYR A 7 0.030 5.737 -6.524 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.650 4.051 -5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.100 6.313 -3.560 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.560 6.787 -4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.289 3.691 -2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.534 6.395 -3.241 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.635 2.406 -1.078 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.881 5.113 -1.637 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.975 3.380 -0.270 1.00 0.00 H new ATOM 126 N THR A 8 -3.734 5.518 -6.242 1.00 0.00 N ATOM 127 CA THR A 8 -4.689 5.829 -7.298 1.00 0.00 C ATOM 128 C THR A 8 -5.072 7.305 -7.276 1.00 0.00 C ATOM 129 O THR A 8 -6.152 7.683 -7.730 1.00 0.00 O ATOM 130 CB THR A 8 -5.966 4.978 -7.169 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.628 3.643 -6.775 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.731 4.946 -8.484 1.00 0.00 C ATOM 0 H THR A 8 -4.154 5.363 -5.326 1.00 0.00 H new ATOM 0 HA THR A 8 -4.200 5.597 -8.244 1.00 0.00 H new ATOM 0 HB THR A 8 -6.602 5.431 -6.408 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.446 3.109 -6.694 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.629 4.339 -8.368 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.013 5.961 -8.766 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.100 4.516 -9.262 1.00 0.00 H new ATOM 140 N LEU A 9 -4.180 8.134 -6.746 1.00 0.00 N ATOM 141 CA LEU A 9 -4.424 9.570 -6.666 1.00 0.00 C ATOM 142 C LEU A 9 -4.604 10.170 -8.057 1.00 0.00 C ATOM 143 O LEU A 9 -5.294 11.175 -8.225 1.00 0.00 O ATOM 144 CB LEU A 9 -3.268 10.265 -5.944 1.00 0.00 C ATOM 145 CG LEU A 9 -3.448 10.481 -4.441 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.304 9.166 -3.691 1.00 0.00 C ATOM 147 CD2 LEU A 9 -2.446 11.504 -3.926 1.00 0.00 C ATOM 0 H LEU A 9 -3.282 7.837 -6.365 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.343 9.726 -6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.363 9.678 -6.101 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.104 11.235 -6.413 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.453 10.866 -4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.435 9.340 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.061 8.463 -4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.313 8.751 -3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.588 11.645 -2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.433 11.148 -4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.598 12.453 -4.441 1.00 0.00 H new ATOM 159 N ALA A 10 -3.980 9.546 -9.050 1.00 0.00 N ATOM 160 CA ALA A 10 -4.075 10.016 -10.427 1.00 0.00 C ATOM 161 C ALA A 10 -3.429 11.388 -10.584 1.00 0.00 C ATOM 162 O ALA A 10 -4.099 12.366 -10.916 1.00 0.00 O ATOM 163 CB ALA A 10 -5.529 10.061 -10.870 1.00 0.00 C ATOM 0 H ALA A 10 -3.403 8.714 -8.927 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.535 9.314 -11.063 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.585 10.414 -11.900 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.960 9.062 -10.805 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.086 10.740 -10.223 1.00 0.00 H new ATOM 169 N MET A 11 -2.123 11.454 -10.343 1.00 0.00 N ATOM 170 CA MET A 11 -1.388 12.708 -10.459 1.00 0.00 C ATOM 171 C MET A 11 -1.301 13.155 -11.915 1.00 0.00 C ATOM 172 O MET A 11 -1.983 14.094 -12.328 1.00 0.00 O ATOM 173 CB MET A 11 0.019 12.555 -9.876 1.00 0.00 C ATOM 174 CG MET A 11 0.031 12.301 -8.377 1.00 0.00 C ATOM 175 SD MET A 11 1.584 11.584 -7.807 1.00 0.00 S ATOM 176 CE MET A 11 1.458 9.927 -8.475 1.00 0.00 C ATOM 0 H MET A 11 -1.553 10.655 -10.067 1.00 0.00 H new ATOM 0 HA MET A 11 -1.927 13.469 -9.895 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.525 11.731 -10.380 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.592 13.458 -10.088 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.146 13.240 -7.852 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.790 11.632 -8.119 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.108 9.257 -7.912 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.427 9.581 -8.398 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.762 9.933 -9.522 1.00 0.00 H new ATOM 186 N CYS A 12 -0.459 12.478 -12.688 1.00 0.00 N ATOM 187 CA CYS A 12 -0.283 12.805 -14.098 1.00 0.00 C ATOM 188 C CYS A 12 -1.629 12.869 -14.814 1.00 0.00 C ATOM 189 O CYS A 12 -2.600 12.244 -14.390 1.00 0.00 O ATOM 190 CB CYS A 12 0.619 11.771 -14.774 1.00 0.00 C ATOM 191 SG CYS A 12 -0.186 10.165 -15.073 1.00 0.00 S ATOM 0 H CYS A 12 0.113 11.699 -12.362 1.00 0.00 H new ATOM 0 HA CYS A 12 0.189 13.785 -14.162 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.966 12.174 -15.725 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.501 11.613 -14.154 1.00 0.00 H new ATOM 196 N GLY A 13 -1.678 13.629 -15.904 1.00 0.00 N ATOM 197 CA GLY A 13 -2.909 13.760 -16.662 1.00 0.00 C ATOM 198 C GLY A 13 -3.727 14.963 -16.235 1.00 0.00 C ATOM 199 O GLY A 13 -4.556 15.459 -16.997 1.00 0.00 O ATOM 0 H GLY A 13 -0.888 14.156 -16.276 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.672 13.844 -17.723 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.506 12.856 -16.539 1.00 0.00 H new ATOM 203 N ALA A 14 -3.495 15.431 -15.013 1.00 0.00 N ATOM 204 CA ALA A 14 -4.217 16.582 -14.486 1.00 0.00 C ATOM 205 C ALA A 14 -3.297 17.790 -14.347 1.00 0.00 C ATOM 206 O ALA A 14 -3.504 18.645 -13.487 1.00 0.00 O ATOM 207 CB ALA A 14 -4.849 16.241 -13.145 1.00 0.00 C ATOM 0 H ALA A 14 -2.812 15.030 -14.369 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.007 16.838 -15.192 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.385 17.110 -12.764 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.545 15.412 -13.271 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.070 15.956 -12.438 1.00 0.00 H new ATOM 213 N GLY A 15 -2.278 17.854 -15.199 1.00 0.00 N ATOM 214 CA GLY A 15 -1.341 18.962 -15.154 1.00 0.00 C ATOM 215 C GLY A 15 -0.033 18.586 -14.487 1.00 0.00 C ATOM 216 O GLY A 15 0.977 19.270 -14.657 1.00 0.00 O ATOM 0 H GLY A 15 -2.085 17.158 -15.920 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.142 19.308 -16.168 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.793 19.795 -14.616 1.00 0.00 H new ATOM 220 N TYR A 16 -0.050 17.499 -13.724 1.00 0.00 N ATOM 221 CA TYR A 16 1.143 17.036 -13.026 1.00 0.00 C ATOM 222 C TYR A 16 2.256 16.697 -14.013 1.00 0.00 C ATOM 223 O TYR A 16 3.439 16.774 -13.683 1.00 0.00 O ATOM 224 CB TYR A 16 0.816 15.812 -12.169 1.00 0.00 C ATOM 225 CG TYR A 16 0.530 16.145 -10.722 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.741 16.531 -10.316 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.530 16.071 -9.761 1.00 0.00 C ATOM 228 CE1 TYR A 16 -1.007 16.837 -8.995 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.274 16.373 -8.438 1.00 0.00 C ATOM 230 CZ TYR A 16 0.003 16.756 -8.060 1.00 0.00 C ATOM 231 OH TYR A 16 -0.258 17.058 -6.743 1.00 0.00 O ATOM 0 H TYR A 16 -0.877 16.922 -13.573 1.00 0.00 H new ATOM 0 HA TYR A 16 1.489 17.842 -12.379 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.049 15.302 -12.594 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.652 15.114 -12.214 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.535 16.593 -11.045 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.526 15.772 -10.054 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.000 17.138 -8.697 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.063 16.310 -7.704 1.00 0.00 H new ATOM 0 HH TYR A 16 0.560 16.950 -6.214 1.00 0.00 H new ATOM 241 N ASP A 17 1.866 16.322 -15.227 1.00 0.00 N ATOM 242 CA ASP A 17 2.829 15.972 -16.265 1.00 0.00 C ATOM 243 C ASP A 17 2.530 16.723 -17.559 1.00 0.00 C ATOM 244 O ASP A 17 1.613 17.542 -17.615 1.00 0.00 O ATOM 245 CB ASP A 17 2.811 14.464 -16.520 1.00 0.00 C ATOM 246 CG ASP A 17 3.706 13.704 -15.561 1.00 0.00 C ATOM 247 OD1 ASP A 17 4.739 14.266 -15.143 1.00 0.00 O ATOM 248 OD2 ASP A 17 3.372 12.547 -15.228 1.00 0.00 O ATOM 0 H ASP A 17 0.890 16.253 -15.516 1.00 0.00 H new ATOM 0 HA ASP A 17 3.821 16.262 -15.919 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.789 14.095 -16.429 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.130 14.268 -17.543 1.00 0.00 H new ATOM 253 N SER A 18 3.310 16.439 -18.596 1.00 0.00 N ATOM 254 CA SER A 18 3.132 17.091 -19.888 1.00 0.00 C ATOM 255 C SER A 18 2.040 16.400 -20.699 1.00 0.00 C ATOM 256 O SER A 18 2.416 15.433 -21.360 1.00 0.00 O ATOM 257 CB SER A 18 4.446 17.084 -20.672 1.00 0.00 C ATOM 258 OG SER A 18 5.350 18.048 -20.160 1.00 0.00 O ATOM 0 H SER A 18 4.072 15.761 -18.567 1.00 0.00 H new ATOM 0 HA SER A 18 2.830 18.123 -19.708 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.898 16.094 -20.621 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.247 17.290 -21.724 1.00 0.00 H new ATOM 0 HG SER A 18 6.182 18.023 -20.677 1.00 0.00 H new ATOM 263 N GLY A 19 0.904 16.376 -19.987 1.00 0.00 N ATOM 264 CA GLY A 19 0.043 15.208 -19.990 1.00 0.00 C ATOM 265 C GLY A 19 0.755 13.964 -20.483 1.00 0.00 C ATOM 266 O GLY A 19 0.562 13.538 -21.622 1.00 0.00 O ATOM 0 H GLY A 19 0.571 17.149 -19.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.331 15.033 -18.981 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.824 15.401 -20.622 1.00 0.00 H new ATOM 270 N THR A 20 1.585 13.379 -19.624 1.00 0.00 N ATOM 271 CA THR A 20 2.331 12.179 -19.979 1.00 0.00 C ATOM 272 C THR A 20 2.597 11.314 -18.753 1.00 0.00 C ATOM 273 O THR A 20 2.940 11.822 -17.684 1.00 0.00 O ATOM 274 CB THR A 20 3.674 12.529 -20.648 1.00 0.00 C ATOM 275 OG1 THR A 20 4.243 11.359 -21.246 1.00 0.00 O ATOM 276 CG2 THR A 20 4.647 13.111 -19.634 1.00 0.00 C ATOM 0 H THR A 20 1.757 13.718 -18.677 1.00 0.00 H new ATOM 0 HA THR A 20 1.716 11.623 -20.686 1.00 0.00 H new ATOM 0 HB THR A 20 3.487 13.276 -21.419 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.095 11.590 -21.671 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.588 13.351 -20.129 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.223 14.018 -19.202 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.828 12.383 -18.844 1.00 0.00 H new ATOM 284 N CYS A 21 2.439 10.004 -18.912 1.00 0.00 N ATOM 285 CA CYS A 21 2.663 9.068 -17.817 1.00 0.00 C ATOM 286 C CYS A 21 3.535 7.900 -18.270 1.00 0.00 C ATOM 287 O CYS A 21 4.044 7.890 -19.391 1.00 0.00 O ATOM 288 CB CYS A 21 1.327 8.544 -17.285 1.00 0.00 C ATOM 289 SG CYS A 21 0.073 9.838 -17.021 1.00 0.00 S ATOM 0 H CYS A 21 2.157 9.567 -19.789 1.00 0.00 H new ATOM 0 HA CYS A 21 3.182 9.599 -17.019 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.932 7.808 -17.986 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.502 8.025 -16.343 1.00 0.00 H new ATOM 294 N ASP A 22 3.704 6.919 -17.390 1.00 0.00 N ATOM 295 CA ASP A 22 4.514 5.746 -17.699 1.00 0.00 C ATOM 296 C ASP A 22 4.057 4.541 -16.883 1.00 0.00 C ATOM 297 O ASP A 22 3.386 3.647 -17.400 1.00 0.00 O ATOM 298 CB ASP A 22 5.991 6.033 -17.424 1.00 0.00 C ATOM 299 CG ASP A 22 6.795 6.199 -18.699 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.674 7.262 -19.342 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.545 5.265 -19.053 1.00 0.00 O ATOM 0 H ASP A 22 3.291 6.913 -16.457 1.00 0.00 H new ATOM 0 HA ASP A 22 4.388 5.516 -18.757 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.077 6.938 -16.823 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.413 5.219 -16.835 1.00 0.00 H new ATOM 306 N TYR A 23 4.425 4.522 -15.607 1.00 0.00 N ATOM 307 CA TYR A 23 4.056 3.425 -14.721 1.00 0.00 C ATOM 308 C TYR A 23 2.544 3.366 -14.528 1.00 0.00 C ATOM 309 O TYR A 23 1.987 2.311 -14.227 1.00 0.00 O ATOM 310 CB TYR A 23 4.749 3.581 -13.366 1.00 0.00 C ATOM 311 CG TYR A 23 6.214 3.939 -13.473 1.00 0.00 C ATOM 312 CD1 TYR A 23 7.050 3.273 -14.361 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.763 4.944 -12.686 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.389 3.596 -14.461 1.00 0.00 C ATOM 315 CE2 TYR A 23 8.100 5.276 -12.781 1.00 0.00 C ATOM 316 CZ TYR A 23 8.909 4.599 -13.670 1.00 0.00 C ATOM 317 OH TYR A 23 10.243 4.925 -13.767 1.00 0.00 O ATOM 0 H TYR A 23 4.979 5.254 -15.163 1.00 0.00 H new ATOM 0 HA TYR A 23 4.382 2.493 -15.183 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.236 4.352 -12.792 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.651 2.650 -12.808 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.645 2.489 -14.984 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.133 5.475 -11.988 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.025 3.066 -15.155 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.510 6.061 -12.163 1.00 0.00 H new ATOM 0 HH TYR A 23 10.448 5.652 -13.143 1.00 0.00 H new ATOM 327 N MET A 24 1.887 4.507 -14.703 1.00 0.00 N ATOM 328 CA MET A 24 0.438 4.586 -14.550 1.00 0.00 C ATOM 329 C MET A 24 -0.266 3.715 -15.586 1.00 0.00 C ATOM 330 O MET A 24 -1.216 3.000 -15.267 1.00 0.00 O ATOM 331 CB MET A 24 -0.032 6.036 -14.681 1.00 0.00 C ATOM 332 CG MET A 24 0.316 6.898 -13.479 1.00 0.00 C ATOM 333 SD MET A 24 1.944 7.661 -13.619 1.00 0.00 S ATOM 334 CE MET A 24 2.890 6.652 -12.481 1.00 0.00 C ATOM 0 H MET A 24 2.334 5.390 -14.951 1.00 0.00 H new ATOM 0 HA MET A 24 0.182 4.217 -13.557 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.414 6.475 -15.574 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.112 6.048 -14.826 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.438 7.677 -13.365 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.282 6.287 -12.577 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.905 6.532 -12.859 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.921 7.136 -11.505 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.420 5.673 -12.386 1.00 0.00 H new ATOM 344 N TYR A 25 0.205 3.781 -16.826 1.00 0.00 N ATOM 345 CA TYR A 25 -0.381 3.000 -17.909 1.00 0.00 C ATOM 346 C TYR A 25 -0.141 1.508 -17.697 1.00 0.00 C ATOM 347 O TYR A 25 -0.715 0.671 -18.394 1.00 0.00 O ATOM 348 CB TYR A 25 0.202 3.436 -19.254 1.00 0.00 C ATOM 349 CG TYR A 25 -0.415 4.704 -19.799 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.430 5.872 -19.046 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.984 4.735 -21.066 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.994 7.033 -19.539 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.549 5.891 -21.568 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.551 7.038 -20.801 1.00 0.00 C ATOM 355 OH TYR A 25 -2.113 8.192 -21.297 1.00 0.00 O ATOM 0 H TYR A 25 0.991 4.367 -17.106 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.456 3.180 -17.912 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.276 3.583 -19.144 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.062 2.634 -19.978 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.007 5.872 -18.058 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.985 3.839 -21.669 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.999 7.931 -18.940 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.987 5.897 -22.555 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.459 8.026 -22.199 1.00 0.00 H new ATOM 365 N SER A 26 0.710 1.184 -16.730 1.00 0.00 N ATOM 366 CA SER A 26 1.030 -0.206 -16.427 1.00 0.00 C ATOM 367 C SER A 26 0.013 -0.798 -15.456 1.00 0.00 C ATOM 368 O SER A 26 0.347 -1.650 -14.632 1.00 0.00 O ATOM 369 CB SER A 26 2.437 -0.310 -15.836 1.00 0.00 C ATOM 370 OG SER A 26 2.884 -1.655 -15.816 1.00 0.00 O ATOM 0 H SER A 26 1.191 1.865 -16.142 1.00 0.00 H new ATOM 0 HA SER A 26 0.991 -0.773 -17.357 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.127 0.297 -16.422 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.440 0.093 -14.823 1.00 0.00 H new ATOM 0 HG SER A 26 2.215 -2.216 -15.370 1.00 0.00 H new ATOM 376 N HIS A 27 -1.231 -0.341 -15.560 1.00 0.00 N ATOM 377 CA HIS A 27 -2.298 -0.825 -14.691 1.00 0.00 C ATOM 378 C HIS A 27 -1.921 -0.659 -13.222 1.00 0.00 C ATOM 379 O HIS A 27 -1.989 -1.609 -12.442 1.00 0.00 O ATOM 380 CB HIS A 27 -2.600 -2.293 -14.990 1.00 0.00 C ATOM 381 CG HIS A 27 -4.011 -2.690 -14.679 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.347 -3.916 -14.145 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.174 -2.014 -14.828 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.657 -3.978 -13.981 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.182 -2.836 -14.387 1.00 0.00 N ATOM 0 H HIS A 27 -1.525 0.363 -16.237 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.191 -0.231 -14.887 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.400 -2.489 -16.043 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.919 -2.920 -14.414 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.288 -1.014 -15.221 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.205 -4.819 -13.583 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.175 -2.603 -14.375 1.00 0.00 H new ATOM 393 N CYS A 28 -1.523 0.554 -12.852 1.00 0.00 N ATOM 394 CA CYS A 28 -1.133 0.845 -11.478 1.00 0.00 C ATOM 395 C CYS A 28 -2.071 1.873 -10.853 1.00 0.00 C ATOM 396 O CYS A 28 -2.154 1.992 -9.630 1.00 0.00 O ATOM 397 CB CYS A 28 0.307 1.357 -11.431 1.00 0.00 C ATOM 398 SG CYS A 28 1.245 0.808 -9.969 1.00 0.00 S ATOM 0 H CYS A 28 -1.462 1.351 -13.485 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.201 -0.079 -10.904 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.828 1.026 -12.329 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.295 2.447 -11.453 1.00 0.00 H new ATOM 403 N PHE A 29 -2.776 2.615 -11.701 1.00 0.00 N ATOM 404 CA PHE A 29 -3.708 3.635 -11.233 1.00 0.00 C ATOM 405 C PHE A 29 -5.132 3.314 -11.676 1.00 0.00 C ATOM 406 O PHE A 29 -6.100 3.707 -11.026 1.00 0.00 O ATOM 407 CB PHE A 29 -3.296 5.012 -11.757 1.00 0.00 C ATOM 408 CG PHE A 29 -2.179 5.641 -10.975 1.00 0.00 C ATOM 409 CD1 PHE A 29 -0.977 4.974 -10.799 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.330 6.900 -10.416 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.052 5.551 -10.080 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.304 7.482 -9.695 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.111 6.807 -9.528 1.00 0.00 C ATOM 0 H PHE A 29 -2.720 2.529 -12.716 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.679 3.646 -10.143 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.992 4.919 -12.799 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.162 5.674 -11.736 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.843 3.992 -11.229 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.260 7.433 -10.545 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.984 5.020 -9.949 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.435 8.463 -9.263 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.693 7.260 -8.967 1.00 0.00 H new ATOM 423 N GLY A 30 -5.252 2.598 -12.790 1.00 0.00 N ATOM 424 CA GLY A 30 -6.561 2.237 -13.303 1.00 0.00 C ATOM 425 C GLY A 30 -7.030 3.170 -14.402 1.00 0.00 C ATOM 426 O GLY A 30 -8.231 3.334 -14.616 1.00 0.00 O ATOM 0 H GLY A 30 -4.466 2.262 -13.346 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.529 1.217 -13.686 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.284 2.249 -12.487 1.00 0.00 H new