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 151:sc= -0.389 (180deg=-2.5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -54:sc= 0.052 USER MOD Single : A 27 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 5.012 3.243 -8.431 1.00 0.00 N ATOM 72 CA CYS A 5 3.736 3.908 -8.203 1.00 0.00 C ATOM 73 C CYS A 5 3.651 4.449 -6.778 1.00 0.00 C ATOM 74 O CYS A 5 4.647 4.480 -6.056 1.00 0.00 O ATOM 75 CB CYS A 5 2.579 2.941 -8.462 1.00 0.00 C ATOM 76 SG CYS A 5 2.793 1.907 -9.947 1.00 0.00 S ATOM 0 HA CYS A 5 3.663 4.746 -8.896 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.461 2.292 -7.594 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.656 3.513 -8.560 1.00 0.00 H new ATOM 81 N TRP A 6 2.457 4.873 -6.382 1.00 0.00 N ATOM 82 CA TRP A 6 2.242 5.412 -5.044 1.00 0.00 C ATOM 83 C TRP A 6 0.816 5.149 -4.574 1.00 0.00 C ATOM 84 O TRP A 6 0.591 4.783 -3.420 1.00 0.00 O ATOM 85 CB TRP A 6 2.530 6.914 -5.025 1.00 0.00 C ATOM 86 CG TRP A 6 3.255 7.365 -3.794 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.566 7.736 -3.704 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.710 7.490 -2.476 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.869 8.084 -2.410 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.747 7.942 -1.637 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.446 7.266 -1.923 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.558 8.173 -0.277 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.260 7.494 -0.573 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.310 7.945 0.238 1.00 0.00 C ATOM 0 H TRP A 6 1.622 4.854 -6.968 1.00 0.00 H new ATOM 0 HA TRP A 6 2.928 4.909 -4.362 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.122 7.174 -5.902 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.589 7.458 -5.103 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.263 7.753 -4.529 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.781 8.397 -2.079 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.629 6.921 -2.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.367 8.520 0.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.288 7.322 -0.135 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.131 8.116 1.289 1.00 0.00 H new ATOM 105 N TYR A 7 -0.143 5.336 -5.473 1.00 0.00 N ATOM 106 CA TYR A 7 -1.548 5.121 -5.148 1.00 0.00 C ATOM 107 C TYR A 7 -2.436 5.396 -6.358 1.00 0.00 C ATOM 108 O TYR A 7 -1.949 5.542 -7.480 1.00 0.00 O ATOM 109 CB TYR A 7 -1.967 6.016 -3.981 1.00 0.00 C ATOM 110 CG TYR A 7 -2.853 5.322 -2.972 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.470 4.118 -2.394 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.075 5.868 -2.598 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.277 3.479 -1.472 1.00 0.00 C ATOM 114 CE2 TYR A 7 -4.887 5.237 -1.677 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.484 4.043 -1.117 1.00 0.00 C ATOM 116 OH TYR A 7 -5.292 3.411 -0.199 1.00 0.00 O ATOM 0 H TYR A 7 0.027 5.636 -6.433 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.671 4.077 -4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.073 6.382 -3.476 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.491 6.888 -4.373 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.525 3.674 -2.670 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.395 6.802 -3.035 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.964 2.544 -1.032 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.833 5.676 -1.397 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.105 3.940 -0.059 1.00 0.00 H new ATOM 126 N THR A 8 -3.742 5.466 -6.122 1.00 0.00 N ATOM 127 CA THR A 8 -4.699 5.723 -7.191 1.00 0.00 C ATOM 128 C THR A 8 -5.053 7.203 -7.268 1.00 0.00 C ATOM 129 O THR A 8 -6.112 7.573 -7.777 1.00 0.00 O ATOM 130 CB THR A 8 -5.991 4.907 -6.996 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.675 3.595 -6.516 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.766 4.801 -8.301 1.00 0.00 C ATOM 0 H THR A 8 -4.161 5.348 -5.200 1.00 0.00 H new ATOM 0 HA THR A 8 -4.222 5.418 -8.122 1.00 0.00 H new ATOM 0 HB THR A 8 -6.612 5.422 -6.263 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.502 3.084 -6.393 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.674 4.221 -8.139 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.031 5.799 -8.649 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.149 4.307 -9.052 1.00 0.00 H new ATOM 140 N LEU A 9 -4.162 8.047 -6.760 1.00 0.00 N ATOM 141 CA LEU A 9 -4.380 9.489 -6.772 1.00 0.00 C ATOM 142 C LEU A 9 -4.507 10.009 -8.201 1.00 0.00 C ATOM 143 O LEU A 9 -5.295 10.913 -8.475 1.00 0.00 O ATOM 144 CB LEU A 9 -3.232 10.205 -6.057 1.00 0.00 C ATOM 145 CG LEU A 9 -3.272 10.176 -4.529 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.073 10.910 -3.950 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.570 10.783 -4.017 1.00 0.00 C ATOM 0 H LEU A 9 -3.281 7.757 -6.334 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.312 9.695 -6.246 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.292 9.760 -6.385 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.222 11.246 -6.381 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.228 9.137 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.118 10.879 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.155 10.431 -4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.085 11.947 -4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.580 10.754 -2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.645 11.817 -4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.415 10.214 -4.403 1.00 0.00 H new ATOM 159 N ALA A 10 -3.726 9.430 -9.107 1.00 0.00 N ATOM 160 CA ALA A 10 -3.754 9.832 -10.508 1.00 0.00 C ATOM 161 C ALA A 10 -3.264 11.266 -10.678 1.00 0.00 C ATOM 162 O ALA A 10 -4.021 12.146 -11.088 1.00 0.00 O ATOM 163 CB ALA A 10 -5.159 9.682 -11.072 1.00 0.00 C ATOM 0 H ALA A 10 -3.066 8.681 -8.896 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.080 9.178 -11.061 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.165 9.986 -12.119 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.473 8.641 -10.994 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.847 10.312 -10.508 1.00 0.00 H new ATOM 169 N MET A 11 -1.994 11.494 -10.359 1.00 0.00 N ATOM 170 CA MET A 11 -1.404 12.822 -10.477 1.00 0.00 C ATOM 171 C MET A 11 -1.309 13.247 -11.939 1.00 0.00 C ATOM 172 O MET A 11 -1.981 14.185 -12.369 1.00 0.00 O ATOM 173 CB MET A 11 -0.015 12.845 -9.836 1.00 0.00 C ATOM 174 CG MET A 11 -0.031 12.567 -8.342 1.00 0.00 C ATOM 175 SD MET A 11 1.546 11.937 -7.736 1.00 0.00 S ATOM 176 CE MET A 11 1.054 10.331 -7.115 1.00 0.00 C ATOM 0 H MET A 11 -1.354 10.777 -10.017 1.00 0.00 H new ATOM 0 HA MET A 11 -2.050 13.527 -9.953 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.616 12.105 -10.328 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.441 13.819 -10.011 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.281 13.484 -7.808 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.816 11.845 -8.119 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.924 9.817 -6.706 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.306 10.457 -6.332 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.633 9.740 -7.928 1.00 0.00 H new ATOM 186 N CYS A 12 -0.470 12.551 -12.700 1.00 0.00 N ATOM 187 CA CYS A 12 -0.286 12.856 -14.113 1.00 0.00 C ATOM 188 C CYS A 12 -1.629 12.914 -14.836 1.00 0.00 C ATOM 189 O CYS A 12 -2.599 12.284 -14.418 1.00 0.00 O ATOM 190 CB CYS A 12 0.614 11.807 -14.770 1.00 0.00 C ATOM 191 SG CYS A 12 -0.195 10.198 -15.040 1.00 0.00 S ATOM 0 H CYS A 12 0.093 11.771 -12.361 1.00 0.00 H new ATOM 0 HA CYS A 12 0.191 13.833 -14.189 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.963 12.192 -15.728 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.496 11.658 -14.147 1.00 0.00 H new ATOM 196 N GLY A 13 -1.676 13.676 -15.925 1.00 0.00 N ATOM 197 CA GLY A 13 -2.903 13.803 -16.689 1.00 0.00 C ATOM 198 C GLY A 13 -3.719 15.013 -16.279 1.00 0.00 C ATOM 199 O GLY A 13 -4.487 15.551 -17.076 1.00 0.00 O ATOM 0 H GLY A 13 -0.886 14.207 -16.291 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.661 13.874 -17.749 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.503 12.903 -16.559 1.00 0.00 H new ATOM 203 N ALA A 14 -3.554 15.441 -15.032 1.00 0.00 N ATOM 204 CA ALA A 14 -4.281 16.595 -14.518 1.00 0.00 C ATOM 205 C ALA A 14 -3.382 17.826 -14.453 1.00 0.00 C ATOM 206 O ALA A 14 -3.636 18.752 -13.684 1.00 0.00 O ATOM 207 CB ALA A 14 -4.857 16.287 -13.144 1.00 0.00 C ATOM 0 H ALA A 14 -2.923 15.006 -14.359 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.101 16.811 -15.203 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.397 17.158 -12.772 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.540 15.440 -13.217 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.047 16.042 -12.457 1.00 0.00 H new ATOM 213 N GLY A 15 -2.329 17.828 -15.265 1.00 0.00 N ATOM 214 CA GLY A 15 -1.408 18.949 -15.283 1.00 0.00 C ATOM 215 C GLY A 15 -0.089 18.627 -14.609 1.00 0.00 C ATOM 216 O GLY A 15 0.910 19.314 -14.823 1.00 0.00 O ATOM 0 H GLY A 15 -2.098 17.073 -15.911 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.222 19.246 -16.315 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.869 19.802 -14.784 1.00 0.00 H new ATOM 220 N TYR A 16 -0.085 17.581 -13.790 1.00 0.00 N ATOM 221 CA TYR A 16 1.120 17.172 -13.079 1.00 0.00 C ATOM 222 C TYR A 16 2.248 16.854 -14.056 1.00 0.00 C ATOM 223 O TYR A 16 3.423 17.068 -13.756 1.00 0.00 O ATOM 224 CB TYR A 16 0.831 15.952 -12.202 1.00 0.00 C ATOM 225 CG TYR A 16 0.552 16.297 -10.757 1.00 0.00 C ATOM 226 CD1 TYR A 16 1.592 16.521 -9.863 1.00 0.00 C ATOM 227 CD2 TYR A 16 -0.751 16.399 -10.285 1.00 0.00 C ATOM 228 CE1 TYR A 16 1.342 16.836 -8.541 1.00 0.00 C ATOM 229 CE2 TYR A 16 -1.010 16.715 -8.965 1.00 0.00 C ATOM 230 CZ TYR A 16 0.039 16.932 -8.097 1.00 0.00 C ATOM 231 OH TYR A 16 -0.215 17.246 -6.782 1.00 0.00 O ATOM 0 H TYR A 16 -0.903 17.001 -13.602 1.00 0.00 H new ATOM 0 HA TYR A 16 1.436 18.001 -12.445 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.026 15.416 -12.611 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.683 15.273 -12.247 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.613 16.448 -10.207 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.575 16.228 -10.961 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.162 17.006 -7.859 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.029 16.792 -8.615 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.183 17.275 -6.634 1.00 0.00 H new ATOM 241 N ASP A 17 1.882 16.343 -15.226 1.00 0.00 N ATOM 242 CA ASP A 17 2.861 15.996 -16.249 1.00 0.00 C ATOM 243 C ASP A 17 2.589 16.759 -17.542 1.00 0.00 C ATOM 244 O ASP A 17 1.707 17.617 -17.594 1.00 0.00 O ATOM 245 CB ASP A 17 2.840 14.491 -16.517 1.00 0.00 C ATOM 246 CG ASP A 17 3.240 13.681 -15.299 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.614 13.862 -14.234 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.181 12.867 -15.411 1.00 0.00 O ATOM 0 H ASP A 17 0.914 16.160 -15.490 1.00 0.00 H new ATOM 0 HA ASP A 17 3.848 16.278 -15.882 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.840 14.195 -16.834 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.516 14.262 -17.340 1.00 0.00 H new ATOM 253 N SER A 18 3.352 16.441 -18.583 1.00 0.00 N ATOM 254 CA SER A 18 3.196 17.099 -19.875 1.00 0.00 C ATOM 255 C SER A 18 2.092 16.436 -20.693 1.00 0.00 C ATOM 256 O SER A 18 2.449 15.462 -21.354 1.00 0.00 O ATOM 257 CB SER A 18 4.514 17.063 -20.651 1.00 0.00 C ATOM 258 OG SER A 18 5.404 18.066 -20.192 1.00 0.00 O ATOM 0 H SER A 18 4.084 15.732 -18.557 1.00 0.00 H new ATOM 0 HA SER A 18 2.916 18.137 -19.695 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.978 16.083 -20.541 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.318 17.205 -21.714 1.00 0.00 H new ATOM 0 HG SER A 18 6.239 18.021 -20.703 1.00 0.00 H new ATOM 263 N GLY A 19 0.957 16.420 -19.969 1.00 0.00 N ATOM 264 CA GLY A 19 0.078 15.265 -19.976 1.00 0.00 C ATOM 265 C GLY A 19 0.772 14.011 -20.470 1.00 0.00 C ATOM 266 O GLY A 19 0.589 13.601 -21.616 1.00 0.00 O ATOM 0 H GLY A 19 0.641 17.192 -19.382 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.300 15.094 -18.968 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.785 15.473 -20.609 1.00 0.00 H new ATOM 270 N THR A 20 1.573 13.400 -19.603 1.00 0.00 N ATOM 271 CA THR A 20 2.300 12.187 -19.957 1.00 0.00 C ATOM 272 C THR A 20 2.572 11.329 -18.727 1.00 0.00 C ATOM 273 O THR A 20 2.923 11.843 -17.664 1.00 0.00 O ATOM 274 CB THR A 20 3.638 12.515 -20.647 1.00 0.00 C ATOM 275 OG1 THR A 20 4.183 11.333 -21.244 1.00 0.00 O ATOM 276 CG2 THR A 20 4.632 13.091 -19.651 1.00 0.00 C ATOM 0 H THR A 20 1.735 13.725 -18.650 1.00 0.00 H new ATOM 0 HA THR A 20 1.668 11.632 -20.651 1.00 0.00 H new ATOM 0 HB THR A 20 3.451 13.259 -21.421 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.032 11.550 -21.682 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.569 13.315 -20.160 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.226 14.006 -19.219 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.814 12.366 -18.858 1.00 0.00 H new ATOM 284 N CYS A 21 2.408 10.019 -18.877 1.00 0.00 N ATOM 285 CA CYS A 21 2.636 9.089 -17.778 1.00 0.00 C ATOM 286 C CYS A 21 3.519 7.927 -18.223 1.00 0.00 C ATOM 287 O CYS A 21 4.039 7.921 -19.339 1.00 0.00 O ATOM 288 CB CYS A 21 1.303 8.557 -17.247 1.00 0.00 C ATOM 289 SG CYS A 21 0.040 9.843 -16.987 1.00 0.00 S ATOM 0 H CYS A 21 2.118 9.577 -19.750 1.00 0.00 H new ATOM 0 HA CYS A 21 3.148 9.627 -16.980 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.914 7.817 -17.947 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.480 8.041 -16.304 1.00 0.00 H new ATOM 294 N ASP A 22 3.683 6.945 -17.343 1.00 0.00 N ATOM 295 CA ASP A 22 4.502 5.777 -17.645 1.00 0.00 C ATOM 296 C ASP A 22 4.034 4.564 -16.847 1.00 0.00 C ATOM 297 O ASP A 22 3.375 3.672 -17.383 1.00 0.00 O ATOM 298 CB ASP A 22 5.973 6.066 -17.341 1.00 0.00 C ATOM 299 CG ASP A 22 6.801 6.242 -18.599 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.061 5.231 -19.284 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.189 7.390 -18.898 1.00 0.00 O ATOM 0 H ASP A 22 3.260 6.935 -16.415 1.00 0.00 H new ATOM 0 HA ASP A 22 4.395 5.554 -18.707 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.045 6.968 -16.733 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.386 5.249 -16.749 1.00 0.00 H new ATOM 306 N TYR A 23 4.379 4.537 -15.565 1.00 0.00 N ATOM 307 CA TYR A 23 3.996 3.432 -14.694 1.00 0.00 C ATOM 308 C TYR A 23 2.481 3.367 -14.529 1.00 0.00 C ATOM 309 O TYR A 23 1.921 2.308 -14.246 1.00 0.00 O ATOM 310 CB TYR A 23 4.663 3.579 -13.325 1.00 0.00 C ATOM 311 CG TYR A 23 6.129 3.942 -13.402 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.982 3.286 -14.281 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.661 4.941 -12.596 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.323 3.613 -14.353 1.00 0.00 C ATOM 315 CE2 TYR A 23 8.000 5.276 -12.663 1.00 0.00 C ATOM 316 CZ TYR A 23 8.826 4.609 -13.543 1.00 0.00 C ATOM 317 OH TYR A 23 10.160 4.939 -13.613 1.00 0.00 O ATOM 0 H TYR A 23 4.923 5.267 -15.106 1.00 0.00 H new ATOM 0 HA TYR A 23 4.333 2.505 -15.158 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.137 4.344 -12.754 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.557 2.643 -12.776 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.591 2.507 -14.919 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.017 5.465 -11.905 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.973 3.091 -15.040 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.397 6.056 -12.030 1.00 0.00 H new ATOM 0 HH TYR A 23 10.352 5.660 -12.978 1.00 0.00 H new ATOM 327 N MET A 24 1.823 4.507 -14.709 1.00 0.00 N ATOM 328 CA MET A 24 0.373 4.581 -14.583 1.00 0.00 C ATOM 329 C MET A 24 -0.310 3.714 -15.637 1.00 0.00 C ATOM 330 O MET A 24 -1.265 2.997 -15.340 1.00 0.00 O ATOM 331 CB MET A 24 -0.100 6.030 -14.714 1.00 0.00 C ATOM 332 CG MET A 24 0.212 6.884 -13.496 1.00 0.00 C ATOM 333 SD MET A 24 1.850 7.633 -13.574 1.00 0.00 S ATOM 334 CE MET A 24 2.740 6.626 -12.389 1.00 0.00 C ATOM 0 H MET A 24 2.272 5.393 -14.943 1.00 0.00 H new ATOM 0 HA MET A 24 0.101 4.206 -13.597 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.367 6.478 -15.591 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.176 6.038 -14.887 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.538 7.669 -13.406 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.140 6.270 -12.598 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.793 6.583 -12.666 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.644 7.063 -11.395 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.325 5.618 -12.384 1.00 0.00 H new ATOM 344 N TYR A 25 0.187 3.785 -16.866 1.00 0.00 N ATOM 345 CA TYR A 25 -0.376 3.009 -17.964 1.00 0.00 C ATOM 346 C TYR A 25 -0.139 1.517 -17.755 1.00 0.00 C ATOM 347 O TYR A 25 -0.696 0.682 -18.468 1.00 0.00 O ATOM 348 CB TYR A 25 0.234 3.452 -19.295 1.00 0.00 C ATOM 349 CG TYR A 25 -0.372 4.723 -19.846 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.394 5.889 -19.091 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.920 4.759 -21.122 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.947 7.053 -19.590 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.474 5.918 -21.630 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.485 7.062 -20.859 1.00 0.00 C ATOM 355 OH TYR A 25 -2.036 8.220 -21.360 1.00 0.00 O ATOM 0 H TYR A 25 0.979 4.372 -17.127 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.451 3.188 -17.987 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.306 3.598 -19.163 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.109 2.653 -20.026 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.028 5.886 -18.097 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.913 3.865 -21.728 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.958 7.950 -18.989 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.896 5.928 -22.624 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.370 8.058 -22.267 1.00 0.00 H new ATOM 365 N SER A 26 0.692 1.189 -16.770 1.00 0.00 N ATOM 366 CA SER A 26 1.007 -0.202 -16.467 1.00 0.00 C ATOM 367 C SER A 26 -0.030 -0.800 -15.521 1.00 0.00 C ATOM 368 O SER A 26 0.274 -1.697 -14.734 1.00 0.00 O ATOM 369 CB SER A 26 2.401 -0.308 -15.847 1.00 0.00 C ATOM 370 OG SER A 26 2.925 -1.617 -15.989 1.00 0.00 O ATOM 0 H SER A 26 1.159 1.868 -16.169 1.00 0.00 H new ATOM 0 HA SER A 26 0.989 -0.765 -17.400 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.070 0.408 -16.324 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.353 -0.045 -14.790 1.00 0.00 H new ATOM 0 HG SER A 26 2.290 -2.265 -15.619 1.00 0.00 H new ATOM 376 N HIS A 27 -1.257 -0.296 -15.603 1.00 0.00 N ATOM 377 CA HIS A 27 -2.341 -0.780 -14.755 1.00 0.00 C ATOM 378 C HIS A 27 -1.961 -0.683 -13.280 1.00 0.00 C ATOM 379 O HIS A 27 -2.053 -1.662 -12.539 1.00 0.00 O ATOM 380 CB HIS A 27 -2.689 -2.226 -15.110 1.00 0.00 C ATOM 381 CG HIS A 27 -4.127 -2.571 -14.876 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.566 -3.860 -14.662 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.228 -1.785 -14.821 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.876 -3.853 -14.487 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.302 -2.606 -14.579 1.00 0.00 N ATOM 0 H HIS A 27 -1.526 0.447 -16.248 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.214 -0.151 -14.930 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.448 -2.402 -16.158 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.063 -2.897 -14.522 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.256 -0.712 -14.944 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.493 -4.719 -14.301 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.271 -2.302 -14.485 1.00 0.00 H new ATOM 393 N CYS A 28 -1.533 0.503 -12.861 1.00 0.00 N ATOM 394 CA CYS A 28 -1.138 0.728 -11.476 1.00 0.00 C ATOM 395 C CYS A 28 -2.050 1.754 -10.810 1.00 0.00 C ATOM 396 O CYS A 28 -2.109 1.845 -9.583 1.00 0.00 O ATOM 397 CB CYS A 28 0.315 1.201 -11.409 1.00 0.00 C ATOM 398 SG CYS A 28 1.235 0.577 -9.966 1.00 0.00 S ATOM 0 H CYS A 28 -1.451 1.324 -13.461 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.231 -0.216 -10.940 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.830 0.888 -12.317 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.331 2.291 -11.393 1.00 0.00 H new ATOM 403 N PHE A 29 -2.760 2.525 -11.627 1.00 0.00 N ATOM 404 CA PHE A 29 -3.669 3.546 -11.118 1.00 0.00 C ATOM 405 C PHE A 29 -5.107 3.247 -11.529 1.00 0.00 C ATOM 406 O PHE A 29 -6.054 3.679 -10.874 1.00 0.00 O ATOM 407 CB PHE A 29 -3.256 4.927 -11.630 1.00 0.00 C ATOM 408 CG PHE A 29 -2.097 5.522 -10.883 1.00 0.00 C ATOM 409 CD1 PHE A 29 -0.898 4.835 -10.777 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.205 6.767 -10.285 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.171 5.379 -10.091 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.140 7.317 -9.598 1.00 0.00 C ATOM 413 CZ PHE A 29 0.050 6.621 -9.500 1.00 0.00 C ATOM 0 H PHE A 29 -2.724 2.462 -12.644 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.612 3.538 -10.030 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.997 4.851 -12.686 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.109 5.602 -11.559 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.798 3.863 -11.236 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.133 7.314 -10.357 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.100 4.833 -10.017 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.237 8.289 -9.138 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.884 7.048 -8.962 1.00 0.00 H new ATOM 423 N GLY A 30 -5.262 2.504 -12.621 1.00 0.00 N ATOM 424 CA GLY A 30 -6.587 2.160 -13.103 1.00 0.00 C ATOM 425 C GLY A 30 -7.186 3.245 -13.976 1.00 0.00 C ATOM 426 O GLY A 30 -8.404 3.425 -14.008 1.00 0.00 O ATOM 0 H GLY A 30 -4.493 2.134 -13.180 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.534 1.230 -13.669 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.244 1.978 -12.252 1.00 0.00 H new