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 144:sc= -0.585 (180deg=-2.65!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc= 0.19 USER MOD Single : A 27 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.872 3.290 -8.707 1.00 0.00 N ATOM 72 CA CYS A 5 3.577 3.907 -8.450 1.00 0.00 C ATOM 73 C CYS A 5 3.475 4.374 -7.001 1.00 0.00 C ATOM 74 O CYS A 5 4.470 4.400 -6.275 1.00 0.00 O ATOM 75 CB CYS A 5 2.448 2.921 -8.759 1.00 0.00 C ATOM 76 SG CYS A 5 2.670 2.002 -10.316 1.00 0.00 S ATOM 0 HA CYS A 5 3.481 4.775 -9.102 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.367 2.209 -7.938 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.505 3.466 -8.803 1.00 0.00 H new ATOM 81 N TRP A 6 2.268 4.742 -6.587 1.00 0.00 N ATOM 82 CA TRP A 6 2.037 5.209 -5.224 1.00 0.00 C ATOM 83 C TRP A 6 0.606 4.918 -4.785 1.00 0.00 C ATOM 84 O TRP A 6 0.370 4.473 -3.662 1.00 0.00 O ATOM 85 CB TRP A 6 2.321 6.708 -5.122 1.00 0.00 C ATOM 86 CG TRP A 6 3.031 7.093 -3.859 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.349 7.428 -3.730 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.463 7.181 -2.548 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.634 7.718 -2.418 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.493 7.575 -1.673 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.183 6.967 -2.029 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.282 7.757 -0.309 1.00 0.00 C ATOM 93 CZ3 TRP A 6 0.975 7.148 -0.675 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.019 7.541 0.172 1.00 0.00 C ATOM 0 H TRP A 6 1.434 4.726 -7.175 1.00 0.00 H new ATOM 0 HA TRP A 6 2.716 4.672 -4.562 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.923 7.016 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.379 7.254 -5.182 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.062 7.460 -4.540 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.547 7.995 -2.057 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.371 6.666 -2.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.086 8.058 0.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.010 6.984 -0.263 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.823 7.676 1.226 1.00 0.00 H new ATOM 105 N TYR A 7 -0.345 5.173 -5.677 1.00 0.00 N ATOM 106 CA TYR A 7 -1.753 4.941 -5.380 1.00 0.00 C ATOM 107 C TYR A 7 -2.630 5.313 -6.572 1.00 0.00 C ATOM 108 O TYR A 7 -2.137 5.522 -7.680 1.00 0.00 O ATOM 109 CB TYR A 7 -2.177 5.747 -4.150 1.00 0.00 C ATOM 110 CG TYR A 7 -3.017 4.959 -3.170 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.533 3.794 -2.589 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.295 5.382 -2.825 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.297 3.071 -1.694 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.066 4.666 -1.929 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.563 3.511 -1.367 1.00 0.00 C ATOM 116 OH TYR A 7 -5.327 2.795 -0.475 1.00 0.00 O ATOM 0 H TYR A 7 -0.166 5.540 -6.612 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.883 3.879 -5.173 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.285 6.112 -3.640 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.739 6.622 -4.476 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.542 3.447 -2.842 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.692 6.285 -3.264 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.906 2.166 -1.253 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.057 5.009 -1.670 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.191 3.241 -0.353 1.00 0.00 H new ATOM 126 N THR A 8 -3.936 5.394 -6.335 1.00 0.00 N ATOM 127 CA THR A 8 -4.883 5.740 -7.387 1.00 0.00 C ATOM 128 C THR A 8 -5.227 7.225 -7.351 1.00 0.00 C ATOM 129 O THR A 8 -6.291 7.638 -7.814 1.00 0.00 O ATOM 130 CB THR A 8 -6.182 4.921 -7.265 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.878 3.575 -6.884 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.948 4.921 -8.579 1.00 0.00 C ATOM 0 H THR A 8 -4.361 5.225 -5.424 1.00 0.00 H new ATOM 0 HA THR A 8 -4.401 5.504 -8.336 1.00 0.00 H new ATOM 0 HB THR A 8 -6.806 5.383 -6.500 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.709 3.061 -6.807 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.861 4.336 -8.468 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.204 5.945 -8.851 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.329 4.482 -9.361 1.00 0.00 H new ATOM 140 N LEU A 9 -4.320 8.024 -6.799 1.00 0.00 N ATOM 141 CA LEU A 9 -4.527 9.465 -6.704 1.00 0.00 C ATOM 142 C LEU A 9 -4.670 10.087 -8.089 1.00 0.00 C ATOM 143 O LEU A 9 -5.327 11.115 -8.254 1.00 0.00 O ATOM 144 CB LEU A 9 -3.364 10.118 -5.956 1.00 0.00 C ATOM 145 CG LEU A 9 -3.564 10.326 -4.454 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.483 8.999 -3.716 1.00 0.00 C ATOM 147 CD2 LEU A 9 -2.534 11.305 -3.909 1.00 0.00 C ATOM 0 H LEU A 9 -3.435 7.699 -6.411 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.450 9.639 -6.151 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.474 9.505 -6.102 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.163 11.087 -6.413 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.556 10.747 -4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.628 9.167 -2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.259 8.329 -4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.504 8.549 -3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.692 11.441 -2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.532 10.912 -4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.640 12.264 -4.416 1.00 0.00 H new ATOM 159 N ALA A 10 -4.051 9.457 -9.082 1.00 0.00 N ATOM 160 CA ALA A 10 -4.112 9.947 -10.453 1.00 0.00 C ATOM 161 C ALA A 10 -3.433 11.306 -10.582 1.00 0.00 C ATOM 162 O ALA A 10 -4.075 12.302 -10.913 1.00 0.00 O ATOM 163 CB ALA A 10 -5.558 10.031 -10.919 1.00 0.00 C ATOM 0 H ALA A 10 -3.502 8.606 -8.962 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.577 9.242 -11.089 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.589 10.398 -11.945 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.013 9.041 -10.874 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.110 10.713 -10.272 1.00 0.00 H new ATOM 169 N MET A 11 -2.131 11.338 -10.318 1.00 0.00 N ATOM 170 CA MET A 11 -1.365 12.576 -10.405 1.00 0.00 C ATOM 171 C MET A 11 -1.271 13.057 -11.850 1.00 0.00 C ATOM 172 O MET A 11 -1.941 14.012 -12.242 1.00 0.00 O ATOM 173 CB MET A 11 0.038 12.374 -9.830 1.00 0.00 C ATOM 174 CG MET A 11 0.044 12.022 -8.351 1.00 0.00 C ATOM 175 SD MET A 11 1.570 11.211 -7.836 1.00 0.00 S ATOM 176 CE MET A 11 0.936 9.650 -7.230 1.00 0.00 C ATOM 0 H MET A 11 -1.585 10.522 -10.042 1.00 0.00 H new ATOM 0 HA MET A 11 -1.883 13.336 -9.821 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.539 11.581 -10.386 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.618 13.284 -9.981 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.096 12.930 -7.765 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.801 11.369 -8.134 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.763 9.035 -6.875 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.242 9.833 -6.410 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.417 9.131 -8.036 1.00 0.00 H new ATOM 186 N CYS A 12 -0.434 12.389 -12.637 1.00 0.00 N ATOM 187 CA CYS A 12 -0.251 12.748 -14.039 1.00 0.00 C ATOM 188 C CYS A 12 -1.595 12.835 -14.757 1.00 0.00 C ATOM 189 O CYS A 12 -2.575 12.219 -14.341 1.00 0.00 O ATOM 190 CB CYS A 12 0.647 11.724 -14.736 1.00 0.00 C ATOM 191 SG CYS A 12 -0.164 10.126 -15.066 1.00 0.00 S ATOM 0 H CYS A 12 0.128 11.596 -12.328 1.00 0.00 H new ATOM 0 HA CYS A 12 0.227 13.727 -14.079 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.995 12.144 -15.680 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.529 11.551 -14.120 1.00 0.00 H new ATOM 196 N GLY A 13 -1.631 13.606 -15.840 1.00 0.00 N ATOM 197 CA GLY A 13 -2.858 13.760 -16.600 1.00 0.00 C ATOM 198 C GLY A 13 -3.650 14.982 -16.180 1.00 0.00 C ATOM 199 O GLY A 13 -4.448 15.509 -16.954 1.00 0.00 O ATOM 0 H GLY A 13 -0.833 14.126 -16.204 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.618 13.833 -17.661 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.474 12.870 -16.473 1.00 0.00 H new ATOM 203 N ALA A 14 -3.432 15.432 -14.949 1.00 0.00 N ATOM 204 CA ALA A 14 -4.131 16.600 -14.427 1.00 0.00 C ATOM 205 C ALA A 14 -3.184 17.785 -14.275 1.00 0.00 C ATOM 206 O ALA A 14 -3.365 18.629 -13.398 1.00 0.00 O ATOM 207 CB ALA A 14 -4.786 16.270 -13.094 1.00 0.00 C ATOM 0 H ALA A 14 -2.777 15.005 -14.294 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.906 16.878 -15.141 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.304 17.151 -12.715 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.501 15.459 -13.231 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.022 15.963 -12.379 1.00 0.00 H new ATOM 213 N GLY A 15 -2.171 17.842 -15.134 1.00 0.00 N ATOM 214 CA GLY A 15 -1.210 18.927 -15.077 1.00 0.00 C ATOM 215 C GLY A 15 0.083 18.522 -14.398 1.00 0.00 C ATOM 216 O GLY A 15 1.111 19.180 -14.560 1.00 0.00 O ATOM 0 H GLY A 15 -1.999 17.156 -15.869 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.993 19.270 -16.089 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.649 19.769 -14.542 1.00 0.00 H new ATOM 220 N TYR A 16 0.032 17.437 -13.633 1.00 0.00 N ATOM 221 CA TYR A 16 1.208 16.947 -12.923 1.00 0.00 C ATOM 222 C TYR A 16 2.350 16.659 -13.892 1.00 0.00 C ATOM 223 O TYR A 16 3.520 16.864 -13.569 1.00 0.00 O ATOM 224 CB TYR A 16 0.862 15.682 -12.134 1.00 0.00 C ATOM 225 CG TYR A 16 0.586 15.938 -10.670 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.683 16.296 -10.234 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.596 15.820 -9.722 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.939 16.531 -8.897 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.348 16.052 -8.383 1.00 0.00 C ATOM 230 CZ TYR A 16 0.079 16.408 -7.975 1.00 0.00 C ATOM 231 OH TYR A 16 -0.172 16.640 -6.642 1.00 0.00 O ATOM 0 H TYR A 16 -0.810 16.880 -13.489 1.00 0.00 H new ATOM 0 HA TYR A 16 1.532 17.723 -12.230 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.013 15.212 -12.583 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.685 14.973 -12.221 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.483 16.392 -10.953 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.591 15.542 -10.038 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.932 16.810 -8.575 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.144 15.955 -7.659 1.00 0.00 H new ATOM 0 HH TYR A 16 0.651 16.510 -6.127 1.00 0.00 H new ATOM 241 N ASP A 17 2.001 16.184 -15.082 1.00 0.00 N ATOM 242 CA ASP A 17 2.996 15.869 -16.102 1.00 0.00 C ATOM 243 C ASP A 17 2.737 16.664 -17.377 1.00 0.00 C ATOM 244 O ASP A 17 1.854 17.521 -17.418 1.00 0.00 O ATOM 245 CB ASP A 17 2.985 14.371 -16.409 1.00 0.00 C ATOM 246 CG ASP A 17 3.369 13.530 -15.207 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.714 13.670 -14.153 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.325 12.734 -15.319 1.00 0.00 O ATOM 0 H ASP A 17 1.037 16.008 -15.365 1.00 0.00 H new ATOM 0 HA ASP A 17 3.977 16.146 -15.716 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.991 14.080 -16.749 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.675 14.166 -17.228 1.00 0.00 H new ATOM 253 N SER A 18 3.513 16.375 -18.417 1.00 0.00 N ATOM 254 CA SER A 18 3.372 17.067 -19.693 1.00 0.00 C ATOM 255 C SER A 18 2.269 16.432 -20.535 1.00 0.00 C ATOM 256 O SER A 18 2.624 15.472 -21.217 1.00 0.00 O ATOM 257 CB SER A 18 4.695 17.041 -20.460 1.00 0.00 C ATOM 258 OG SER A 18 5.563 18.068 -20.014 1.00 0.00 O ATOM 0 H SER A 18 4.246 15.666 -18.401 1.00 0.00 H new ATOM 0 HA SER A 18 3.099 18.103 -19.490 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.176 16.072 -20.329 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.503 17.160 -21.526 1.00 0.00 H new ATOM 0 HG SER A 18 6.402 18.029 -20.518 1.00 0.00 H new ATOM 263 N GLY A 19 1.125 16.420 -19.833 1.00 0.00 N ATOM 264 CA GLY A 19 0.231 15.278 -19.878 1.00 0.00 C ATOM 265 C GLY A 19 0.913 14.028 -20.396 1.00 0.00 C ATOM 266 O GLY A 19 0.729 13.644 -21.552 1.00 0.00 O ATOM 0 H GLY A 19 0.809 17.185 -19.237 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.160 15.087 -18.879 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.622 15.513 -20.515 1.00 0.00 H new ATOM 270 N THR A 20 1.706 13.390 -19.541 1.00 0.00 N ATOM 271 CA THR A 20 2.420 12.177 -19.919 1.00 0.00 C ATOM 272 C THR A 20 2.659 11.280 -18.710 1.00 0.00 C ATOM 273 O THR A 20 3.010 11.756 -17.630 1.00 0.00 O ATOM 274 CB THR A 20 3.774 12.505 -20.577 1.00 0.00 C ATOM 275 OG1 THR A 20 4.314 11.332 -21.197 1.00 0.00 O ATOM 276 CG2 THR A 20 4.759 13.040 -19.549 1.00 0.00 C ATOM 0 H THR A 20 1.870 13.694 -18.581 1.00 0.00 H new ATOM 0 HA THR A 20 1.792 11.652 -20.639 1.00 0.00 H new ATOM 0 HB THR A 20 3.609 13.272 -21.333 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.174 11.549 -21.614 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.708 13.265 -20.037 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.358 13.948 -19.099 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.918 12.291 -18.773 1.00 0.00 H new ATOM 284 N CYS A 21 2.468 9.978 -18.898 1.00 0.00 N ATOM 285 CA CYS A 21 2.663 9.013 -17.823 1.00 0.00 C ATOM 286 C CYS A 21 3.506 7.833 -18.298 1.00 0.00 C ATOM 287 O CYS A 21 4.012 7.830 -19.420 1.00 0.00 O ATOM 288 CB CYS A 21 1.312 8.514 -17.307 1.00 0.00 C ATOM 289 SG CYS A 21 0.091 9.835 -17.020 1.00 0.00 S ATOM 0 H CYS A 21 2.178 9.567 -19.786 1.00 0.00 H new ATOM 0 HA CYS A 21 3.193 9.512 -17.012 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.901 7.804 -18.025 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.469 7.971 -16.375 1.00 0.00 H new ATOM 294 N ASP A 22 3.653 6.833 -17.436 1.00 0.00 N ATOM 295 CA ASP A 22 4.433 5.647 -17.766 1.00 0.00 C ATOM 296 C ASP A 22 3.939 4.435 -16.982 1.00 0.00 C ATOM 297 O ASP A 22 3.253 3.569 -17.525 1.00 0.00 O ATOM 298 CB ASP A 22 5.916 5.888 -17.476 1.00 0.00 C ATOM 299 CG ASP A 22 6.733 6.057 -18.741 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.568 5.236 -19.668 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.539 7.009 -18.805 1.00 0.00 O ATOM 0 H ASP A 22 3.242 6.821 -16.503 1.00 0.00 H new ATOM 0 HA ASP A 22 4.307 5.445 -18.830 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.022 6.779 -16.857 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.311 5.051 -16.901 1.00 0.00 H new ATOM 306 N TYR A 23 4.293 4.381 -15.703 1.00 0.00 N ATOM 307 CA TYR A 23 3.888 3.274 -14.845 1.00 0.00 C ATOM 308 C TYR A 23 2.373 3.245 -14.670 1.00 0.00 C ATOM 309 O TYR A 23 1.789 2.198 -14.395 1.00 0.00 O ATOM 310 CB TYR A 23 4.569 3.385 -13.479 1.00 0.00 C ATOM 311 CG TYR A 23 6.041 3.721 -13.562 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.924 2.898 -14.250 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.549 4.860 -12.950 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.269 3.200 -14.328 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.893 5.171 -13.024 1.00 0.00 C ATOM 316 CZ TYR A 23 8.749 4.338 -13.713 1.00 0.00 C ATOM 317 OH TYR A 23 10.089 4.643 -13.787 1.00 0.00 O ATOM 0 H TYR A 23 4.859 5.090 -15.238 1.00 0.00 H new ATOM 0 HA TYR A 23 4.197 2.345 -15.324 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.063 4.151 -12.891 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.450 2.442 -12.945 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.552 2.006 -14.732 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.882 5.513 -12.407 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.941 2.549 -14.867 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.271 6.062 -12.545 1.00 0.00 H new ATOM 0 HH TYR A 23 10.262 5.477 -13.302 1.00 0.00 H new ATOM 327 N MET A 24 1.744 4.405 -14.831 1.00 0.00 N ATOM 328 CA MET A 24 0.296 4.514 -14.693 1.00 0.00 C ATOM 329 C MET A 24 -0.415 3.677 -15.752 1.00 0.00 C ATOM 330 O MET A 24 -1.384 2.977 -15.456 1.00 0.00 O ATOM 331 CB MET A 24 -0.140 5.976 -14.804 1.00 0.00 C ATOM 332 CG MET A 24 0.202 6.807 -13.578 1.00 0.00 C ATOM 333 SD MET A 24 1.859 7.513 -13.657 1.00 0.00 S ATOM 334 CE MET A 24 2.735 6.449 -12.512 1.00 0.00 C ATOM 0 H MET A 24 2.214 5.282 -15.057 1.00 0.00 H new ATOM 0 HA MET A 24 0.020 4.134 -13.709 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.333 6.422 -15.679 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.217 6.014 -14.970 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.527 7.611 -13.474 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.119 6.184 -12.687 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.751 6.285 -12.872 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.770 6.921 -11.530 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.218 5.492 -12.436 1.00 0.00 H new ATOM 344 N TYR A 25 0.071 3.754 -16.985 1.00 0.00 N ATOM 345 CA TYR A 25 -0.521 3.006 -18.088 1.00 0.00 C ATOM 346 C TYR A 25 -0.318 1.505 -17.899 1.00 0.00 C ATOM 347 O TYR A 25 -0.911 0.693 -18.609 1.00 0.00 O ATOM 348 CB TYR A 25 0.089 3.450 -19.419 1.00 0.00 C ATOM 349 CG TYR A 25 -0.488 4.744 -19.947 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.455 5.905 -19.184 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.067 4.805 -21.209 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.982 7.089 -19.662 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.595 5.985 -21.695 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.550 7.124 -20.919 1.00 0.00 C ATOM 355 OH TYR A 25 -2.076 8.301 -21.400 1.00 0.00 O ATOM 0 H TYR A 25 0.873 4.327 -17.246 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.591 3.212 -18.100 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.166 3.566 -19.295 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.064 2.665 -20.159 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.010 5.881 -18.200 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.105 3.915 -21.820 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.950 7.982 -19.055 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.041 6.016 -22.678 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.436 8.155 -22.300 1.00 0.00 H new ATOM 365 N SER A 26 0.523 1.145 -16.935 1.00 0.00 N ATOM 366 CA SER A 26 0.807 -0.257 -16.653 1.00 0.00 C ATOM 367 C SER A 26 -0.226 -0.838 -15.693 1.00 0.00 C ATOM 368 O SER A 26 0.083 -1.716 -14.886 1.00 0.00 O ATOM 369 CB SER A 26 2.210 -0.406 -16.061 1.00 0.00 C ATOM 370 OG SER A 26 2.651 -1.751 -16.126 1.00 0.00 O ATOM 0 H SER A 26 1.020 1.805 -16.336 1.00 0.00 H new ATOM 0 HA SER A 26 0.756 -0.808 -17.592 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.906 0.235 -16.602 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.208 -0.070 -15.024 1.00 0.00 H new ATOM 0 HG SER A 26 1.972 -2.337 -15.731 1.00 0.00 H new ATOM 376 N HIS A 27 -1.456 -0.342 -15.786 1.00 0.00 N ATOM 377 CA HIS A 27 -2.537 -0.812 -14.927 1.00 0.00 C ATOM 378 C HIS A 27 -2.151 -0.696 -13.455 1.00 0.00 C ATOM 379 O HIS A 27 -2.238 -1.665 -12.701 1.00 0.00 O ATOM 380 CB HIS A 27 -2.889 -2.262 -15.261 1.00 0.00 C ATOM 381 CG HIS A 27 -4.338 -2.587 -15.065 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.780 -3.813 -14.614 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.447 -1.838 -15.261 1.00 0.00 C ATOM 384 CE1 HIS A 27 -6.099 -3.804 -14.543 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.529 -2.616 -14.929 1.00 0.00 N ATOM 0 H HIS A 27 -1.729 0.385 -16.447 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.409 -0.184 -15.106 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.617 -2.464 -16.297 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.289 -2.926 -14.638 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.476 -0.817 -15.613 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.720 -4.628 -14.224 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.505 -2.324 -14.973 1.00 0.00 H new ATOM 393 N CYS A 28 -1.724 0.497 -13.053 1.00 0.00 N ATOM 394 CA CYS A 28 -1.323 0.741 -11.673 1.00 0.00 C ATOM 395 C CYS A 28 -2.245 1.761 -11.011 1.00 0.00 C ATOM 396 O CYS A 28 -2.320 1.843 -9.785 1.00 0.00 O ATOM 397 CB CYS A 28 0.124 1.235 -11.620 1.00 0.00 C ATOM 398 SG CYS A 28 1.050 0.666 -10.158 1.00 0.00 S ATOM 0 H CYS A 28 -1.647 1.310 -13.664 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.399 -0.199 -11.127 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.644 0.902 -12.518 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.126 2.325 -11.636 1.00 0.00 H new ATOM 403 N PHE A 29 -2.946 2.536 -11.832 1.00 0.00 N ATOM 404 CA PHE A 29 -3.863 3.552 -11.327 1.00 0.00 C ATOM 405 C PHE A 29 -5.297 3.250 -11.753 1.00 0.00 C ATOM 406 O PHE A 29 -6.251 3.678 -11.105 1.00 0.00 O ATOM 407 CB PHE A 29 -3.450 4.937 -11.829 1.00 0.00 C ATOM 408 CG PHE A 29 -2.316 5.542 -11.053 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.120 4.859 -10.901 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.446 6.795 -10.474 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.074 5.414 -10.188 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.403 7.355 -9.760 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.216 6.663 -9.616 1.00 0.00 C ATOM 0 H PHE A 29 -2.897 2.480 -12.849 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.816 3.540 -10.238 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.164 4.864 -12.878 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.311 5.604 -11.779 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.004 3.881 -11.345 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.372 7.340 -10.582 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.853 4.871 -10.078 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.516 8.333 -9.315 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.599 7.098 -9.057 1.00 0.00 H new ATOM 423 N GLY A 30 -5.439 2.510 -12.848 1.00 0.00 N ATOM 424 CA GLY A 30 -6.758 2.164 -13.343 1.00 0.00 C ATOM 425 C GLY A 30 -7.233 3.104 -14.434 1.00 0.00 C ATOM 426 O GLY A 30 -8.435 3.256 -14.652 1.00 0.00 O ATOM 0 H GLY A 30 -4.664 2.144 -13.401 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.742 1.144 -13.728 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.469 2.182 -12.517 1.00 0.00 H new