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 139:sc= -0.94 (180deg=-3.36!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.812 3.237 -8.714 1.00 0.00 N ATOM 72 CA CYS A 5 3.508 3.820 -8.423 1.00 0.00 C ATOM 73 C CYS A 5 3.442 4.313 -6.980 1.00 0.00 C ATOM 74 O CYS A 5 4.459 4.377 -6.288 1.00 0.00 O ATOM 75 CB CYS A 5 2.400 2.796 -8.675 1.00 0.00 C ATOM 76 SG CYS A 5 2.606 1.841 -10.213 1.00 0.00 S ATOM 0 HA CYS A 5 3.363 4.672 -9.087 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.361 2.105 -7.833 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.442 3.314 -8.707 1.00 0.00 H new ATOM 81 N TRP A 6 2.240 4.658 -6.533 1.00 0.00 N ATOM 82 CA TRP A 6 2.041 5.144 -5.172 1.00 0.00 C ATOM 83 C TRP A 6 0.604 4.918 -4.718 1.00 0.00 C ATOM 84 O TRP A 6 0.358 4.518 -3.579 1.00 0.00 O ATOM 85 CB TRP A 6 2.389 6.631 -5.084 1.00 0.00 C ATOM 86 CG TRP A 6 3.160 6.989 -3.850 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.507 7.195 -3.757 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.630 7.181 -2.534 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.846 7.503 -2.461 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.713 7.502 -1.692 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.347 7.116 -1.985 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.549 7.755 -0.333 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.186 7.366 -0.636 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.281 7.683 0.178 1.00 0.00 C ATOM 0 H TRP A 6 1.389 4.610 -7.093 1.00 0.00 H new ATOM 0 HA TRP A 6 2.703 4.583 -4.512 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.971 6.913 -5.962 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.469 7.214 -5.111 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.203 7.126 -4.580 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.789 7.700 -2.126 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.496 6.875 -2.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.392 7.999 0.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.199 7.316 -0.201 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.122 7.874 1.229 1.00 0.00 H new ATOM 105 N TYR A 7 -0.343 5.174 -5.614 1.00 0.00 N ATOM 106 CA TYR A 7 -1.757 5.000 -5.303 1.00 0.00 C ATOM 107 C TYR A 7 -2.622 5.275 -6.530 1.00 0.00 C ATOM 108 O TYR A 7 -2.119 5.376 -7.650 1.00 0.00 O ATOM 109 CB TYR A 7 -2.167 5.926 -4.158 1.00 0.00 C ATOM 110 CG TYR A 7 -3.049 5.260 -3.126 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.648 4.091 -2.492 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.284 5.799 -2.787 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.451 3.478 -1.549 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.093 5.194 -1.845 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.672 4.033 -1.229 1.00 0.00 C ATOM 116 OH TYR A 7 -5.476 3.427 -0.291 1.00 0.00 O ATOM 0 H TYR A 7 -0.157 5.503 -6.561 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.911 3.965 -4.997 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.269 6.303 -3.668 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.691 6.788 -4.570 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.692 3.654 -2.740 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.617 6.707 -3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.124 2.569 -1.065 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.049 5.627 -1.592 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.300 3.946 -0.182 1.00 0.00 H new ATOM 126 N THR A 8 -3.927 5.397 -6.309 1.00 0.00 N ATOM 127 CA THR A 8 -4.864 5.660 -7.395 1.00 0.00 C ATOM 128 C THR A 8 -5.269 7.129 -7.427 1.00 0.00 C ATOM 129 O THR A 8 -6.351 7.475 -7.903 1.00 0.00 O ATOM 130 CB THR A 8 -6.130 4.793 -7.266 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.779 3.475 -6.829 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.868 4.712 -8.594 1.00 0.00 C ATOM 0 H THR A 8 -4.359 5.318 -5.388 1.00 0.00 H new ATOM 0 HA THR A 8 -4.352 5.407 -8.323 1.00 0.00 H new ATOM 0 HB THR A 8 -6.787 5.256 -6.530 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.590 2.931 -6.748 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.759 4.094 -8.478 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.160 5.714 -8.910 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.215 4.270 -9.347 1.00 0.00 H new ATOM 140 N LEU A 9 -4.395 7.991 -6.918 1.00 0.00 N ATOM 141 CA LEU A 9 -4.662 9.425 -6.889 1.00 0.00 C ATOM 142 C LEU A 9 -4.729 9.994 -8.302 1.00 0.00 C ATOM 143 O LEU A 9 -5.435 10.970 -8.556 1.00 0.00 O ATOM 144 CB LEU A 9 -3.579 10.149 -6.086 1.00 0.00 C ATOM 145 CG LEU A 9 -3.866 10.344 -4.597 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.659 9.943 -3.764 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.256 11.788 -4.315 1.00 0.00 C ATOM 0 H LEU A 9 -3.495 7.722 -6.520 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.628 9.581 -6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.647 9.592 -6.186 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.415 11.128 -6.535 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.702 9.702 -4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.882 10.089 -2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.425 8.894 -3.944 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.804 10.559 -4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.457 11.909 -3.251 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.440 12.449 -4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.150 12.041 -4.884 1.00 0.00 H new ATOM 159 N ALA A 10 -3.991 9.377 -9.220 1.00 0.00 N ATOM 160 CA ALA A 10 -3.971 9.820 -10.608 1.00 0.00 C ATOM 161 C ALA A 10 -3.380 11.221 -10.729 1.00 0.00 C ATOM 162 O ALA A 10 -4.066 12.162 -11.129 1.00 0.00 O ATOM 163 CB ALA A 10 -5.375 9.785 -11.194 1.00 0.00 C ATOM 0 H ALA A 10 -3.399 8.569 -9.027 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.337 9.136 -11.172 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.345 10.119 -12.231 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.762 8.767 -11.151 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.026 10.445 -10.620 1.00 0.00 H new ATOM 169 N MET A 11 -2.104 11.352 -10.380 1.00 0.00 N ATOM 170 CA MET A 11 -1.422 12.639 -10.450 1.00 0.00 C ATOM 171 C MET A 11 -1.311 13.117 -11.894 1.00 0.00 C ATOM 172 O MET A 11 -1.949 14.094 -12.287 1.00 0.00 O ATOM 173 CB MET A 11 -0.029 12.536 -9.826 1.00 0.00 C ATOM 174 CG MET A 11 -0.052 12.236 -8.336 1.00 0.00 C ATOM 175 SD MET A 11 1.498 11.528 -7.746 1.00 0.00 S ATOM 176 CE MET A 11 1.215 9.787 -8.055 1.00 0.00 C ATOM 0 H MET A 11 -1.522 10.583 -10.046 1.00 0.00 H new ATOM 0 HA MET A 11 -2.011 13.365 -9.890 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.532 11.754 -10.337 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.505 13.472 -9.992 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.259 13.155 -7.787 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.867 11.546 -8.121 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.088 9.215 -7.741 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.342 9.455 -7.493 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.042 9.630 -9.120 1.00 0.00 H new ATOM 186 N CYS A 12 -0.495 12.423 -12.682 1.00 0.00 N ATOM 187 CA CYS A 12 -0.299 12.777 -14.082 1.00 0.00 C ATOM 188 C CYS A 12 -1.638 12.906 -14.803 1.00 0.00 C ATOM 189 O CYS A 12 -2.638 12.324 -14.387 1.00 0.00 O ATOM 190 CB CYS A 12 0.568 11.727 -14.779 1.00 0.00 C ATOM 191 SG CYS A 12 -0.285 10.150 -15.097 1.00 0.00 S ATOM 0 H CYS A 12 0.041 11.612 -12.374 1.00 0.00 H new ATOM 0 HA CYS A 12 0.209 13.741 -14.119 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.921 12.134 -15.726 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.449 11.534 -14.167 1.00 0.00 H new ATOM 196 N GLY A 13 -1.648 13.674 -15.889 1.00 0.00 N ATOM 197 CA GLY A 13 -2.868 13.866 -16.651 1.00 0.00 C ATOM 198 C GLY A 13 -3.637 15.097 -16.214 1.00 0.00 C ATOM 199 O GLY A 13 -4.413 15.659 -16.986 1.00 0.00 O ATOM 0 H GLY A 13 -0.833 14.166 -16.254 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.622 13.952 -17.709 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.503 12.987 -16.542 1.00 0.00 H new ATOM 203 N ALA A 14 -3.423 15.517 -14.971 1.00 0.00 N ATOM 204 CA ALA A 14 -4.101 16.689 -14.433 1.00 0.00 C ATOM 205 C ALA A 14 -3.140 17.866 -14.297 1.00 0.00 C ATOM 206 O ALA A 14 -3.347 18.758 -13.476 1.00 0.00 O ATOM 207 CB ALA A 14 -4.732 16.363 -13.088 1.00 0.00 C ATOM 0 H ALA A 14 -2.785 15.062 -14.318 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.888 16.975 -15.131 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.235 17.248 -12.698 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.457 15.558 -13.212 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.957 16.049 -12.389 1.00 0.00 H new ATOM 213 N GLY A 15 -2.087 17.861 -15.109 1.00 0.00 N ATOM 214 CA GLY A 15 -1.109 18.932 -15.062 1.00 0.00 C ATOM 215 C GLY A 15 0.180 18.512 -14.385 1.00 0.00 C ATOM 216 O GLY A 15 1.220 19.146 -14.565 1.00 0.00 O ATOM 0 H GLY A 15 -1.894 17.134 -15.798 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.891 19.265 -16.077 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.533 19.784 -14.531 1.00 0.00 H new ATOM 220 N TYR A 16 0.112 17.441 -13.602 1.00 0.00 N ATOM 221 CA TYR A 16 1.282 16.939 -12.891 1.00 0.00 C ATOM 222 C TYR A 16 2.408 16.601 -13.864 1.00 0.00 C ATOM 223 O TYR A 16 3.586 16.666 -13.514 1.00 0.00 O ATOM 224 CB TYR A 16 0.914 15.701 -12.070 1.00 0.00 C ATOM 225 CG TYR A 16 0.634 16.002 -10.615 1.00 0.00 C ATOM 226 CD1 TYR A 16 1.662 16.027 -9.680 1.00 0.00 C ATOM 227 CD2 TYR A 16 -0.658 16.259 -10.174 1.00 0.00 C ATOM 228 CE1 TYR A 16 1.410 16.300 -8.349 1.00 0.00 C ATOM 229 CE2 TYR A 16 -0.919 16.534 -8.846 1.00 0.00 C ATOM 230 CZ TYR A 16 0.119 16.553 -7.937 1.00 0.00 C ATOM 231 OH TYR A 16 -0.137 16.826 -6.613 1.00 0.00 O ATOM 0 H TYR A 16 -0.741 16.904 -13.444 1.00 0.00 H new ATOM 0 HA TYR A 16 1.630 17.723 -12.218 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.035 15.231 -12.511 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.728 14.978 -12.133 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.675 15.830 -9.999 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.473 16.243 -10.882 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.220 16.315 -7.635 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.929 16.733 -8.521 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.097 16.982 -6.491 1.00 0.00 H new ATOM 241 N ASP A 17 2.035 16.242 -15.087 1.00 0.00 N ATOM 242 CA ASP A 17 3.012 15.895 -16.113 1.00 0.00 C ATOM 243 C ASP A 17 2.768 16.697 -17.388 1.00 0.00 C ATOM 244 O ASP A 17 1.915 17.584 -17.422 1.00 0.00 O ATOM 245 CB ASP A 17 2.952 14.398 -16.419 1.00 0.00 C ATOM 246 CG ASP A 17 3.319 13.547 -15.219 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.688 13.719 -14.154 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.235 12.708 -15.344 1.00 0.00 O ATOM 0 H ASP A 17 1.064 16.184 -15.392 1.00 0.00 H new ATOM 0 HA ASP A 17 4.004 16.141 -15.734 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.947 14.138 -16.752 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.629 14.171 -17.243 1.00 0.00 H new ATOM 253 N SER A 18 3.525 16.380 -18.434 1.00 0.00 N ATOM 254 CA SER A 18 3.395 17.075 -19.710 1.00 0.00 C ATOM 255 C SER A 18 2.279 16.462 -20.551 1.00 0.00 C ATOM 256 O SER A 18 2.614 15.495 -21.233 1.00 0.00 O ATOM 257 CB SER A 18 4.716 17.023 -20.479 1.00 0.00 C ATOM 258 OG SER A 18 4.755 18.012 -21.493 1.00 0.00 O ATOM 0 H SER A 18 4.234 15.647 -18.423 1.00 0.00 H new ATOM 0 HA SER A 18 3.142 18.115 -19.506 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.548 17.171 -19.790 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.843 16.036 -20.924 1.00 0.00 H new ATOM 0 HG SER A 18 5.610 17.959 -21.969 1.00 0.00 H new ATOM 263 N GLY A 19 1.138 16.464 -19.840 1.00 0.00 N ATOM 264 CA GLY A 19 0.226 15.336 -19.882 1.00 0.00 C ATOM 265 C GLY A 19 0.888 14.074 -20.398 1.00 0.00 C ATOM 266 O GLY A 19 0.708 13.698 -21.557 1.00 0.00 O ATOM 0 H GLY A 19 0.838 17.231 -19.239 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.167 15.153 -18.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.624 15.583 -20.518 1.00 0.00 H new ATOM 270 N THR A 20 1.658 13.417 -19.536 1.00 0.00 N ATOM 271 CA THR A 20 2.351 12.191 -19.912 1.00 0.00 C ATOM 272 C THR A 20 2.586 11.298 -18.698 1.00 0.00 C ATOM 273 O THR A 20 2.946 11.778 -17.623 1.00 0.00 O ATOM 274 CB THR A 20 3.705 12.494 -20.581 1.00 0.00 C ATOM 275 OG1 THR A 20 4.217 11.313 -21.208 1.00 0.00 O ATOM 276 CG2 THR A 20 4.710 13.010 -19.562 1.00 0.00 C ATOM 0 H THR A 20 1.817 13.713 -18.573 1.00 0.00 H new ATOM 0 HA THR A 20 1.710 11.671 -20.624 1.00 0.00 H new ATOM 0 HB THR A 20 3.548 13.266 -21.334 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.077 11.515 -21.632 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.658 13.217 -20.059 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.331 13.926 -19.108 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.862 12.258 -18.788 1.00 0.00 H new ATOM 284 N CYS A 21 2.381 9.998 -18.878 1.00 0.00 N ATOM 285 CA CYS A 21 2.571 9.037 -17.798 1.00 0.00 C ATOM 286 C CYS A 21 3.438 7.868 -18.256 1.00 0.00 C ATOM 287 O CYS A 21 3.968 7.873 -19.367 1.00 0.00 O ATOM 288 CB CYS A 21 1.218 8.520 -17.304 1.00 0.00 C ATOM 289 SG CYS A 21 -0.026 9.825 -17.042 1.00 0.00 S ATOM 0 H CYS A 21 2.083 9.585 -19.762 1.00 0.00 H new ATOM 0 HA CYS A 21 3.080 9.545 -16.979 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.829 7.802 -18.027 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.367 7.981 -16.368 1.00 0.00 H new ATOM 294 N ASP A 22 3.577 6.868 -17.393 1.00 0.00 N ATOM 295 CA ASP A 22 4.378 5.691 -17.708 1.00 0.00 C ATOM 296 C ASP A 22 3.894 4.477 -16.922 1.00 0.00 C ATOM 297 O ASP A 22 3.228 3.597 -17.468 1.00 0.00 O ATOM 298 CB ASP A 22 5.854 5.956 -17.404 1.00 0.00 C ATOM 299 CG ASP A 22 6.683 6.123 -18.662 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.917 5.112 -19.358 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.099 7.264 -18.951 1.00 0.00 O ATOM 0 H ASP A 22 3.145 6.849 -16.469 1.00 0.00 H new ATOM 0 HA ASP A 22 4.266 5.480 -18.772 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.941 6.855 -16.793 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.255 5.131 -16.815 1.00 0.00 H new ATOM 306 N TYR A 23 4.233 4.436 -15.638 1.00 0.00 N ATOM 307 CA TYR A 23 3.836 3.328 -14.778 1.00 0.00 C ATOM 308 C TYR A 23 2.319 3.276 -14.623 1.00 0.00 C ATOM 309 O TYR A 23 1.748 2.220 -14.351 1.00 0.00 O ATOM 310 CB TYR A 23 4.496 3.460 -13.404 1.00 0.00 C ATOM 311 CG TYR A 23 5.964 3.814 -13.470 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.867 2.996 -14.137 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.449 4.966 -12.864 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.210 3.315 -14.199 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.790 5.294 -12.922 1.00 0.00 C ATOM 316 CZ TYR A 23 8.666 4.465 -13.590 1.00 0.00 C ATOM 317 OH TYR A 23 10.003 4.788 -13.649 1.00 0.00 O ATOM 0 H TYR A 23 4.782 5.157 -15.170 1.00 0.00 H new ATOM 0 HA TYR A 23 4.168 2.401 -15.246 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.972 4.224 -12.830 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.381 2.521 -12.863 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.513 2.095 -14.616 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.766 5.617 -12.338 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.899 2.667 -14.721 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.150 6.195 -12.447 1.00 0.00 H new ATOM 0 HH TYR A 23 10.158 5.629 -13.171 1.00 0.00 H new ATOM 327 N MET A 24 1.673 4.424 -14.797 1.00 0.00 N ATOM 328 CA MET A 24 0.222 4.510 -14.679 1.00 0.00 C ATOM 329 C MET A 24 -0.462 3.658 -15.743 1.00 0.00 C ATOM 330 O MET A 24 -1.427 2.948 -15.458 1.00 0.00 O ATOM 331 CB MET A 24 -0.236 5.965 -14.802 1.00 0.00 C ATOM 332 CG MET A 24 0.075 6.806 -13.575 1.00 0.00 C ATOM 333 SD MET A 24 1.719 7.544 -13.637 1.00 0.00 S ATOM 334 CE MET A 24 2.617 6.464 -12.525 1.00 0.00 C ATOM 0 H MET A 24 2.131 5.308 -15.020 1.00 0.00 H new ATOM 0 HA MET A 24 -0.060 4.129 -13.697 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.242 6.415 -15.672 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.311 5.985 -14.983 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.670 7.596 -13.482 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.007 6.185 -12.683 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.605 6.257 -12.937 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.723 6.948 -11.554 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.071 5.528 -12.406 1.00 0.00 H new ATOM 344 N TYR A 25 0.043 3.733 -16.969 1.00 0.00 N ATOM 345 CA TYR A 25 -0.521 2.970 -18.076 1.00 0.00 C ATOM 346 C TYR A 25 -0.298 1.474 -17.877 1.00 0.00 C ATOM 347 O TYR A 25 -0.852 0.650 -18.604 1.00 0.00 O ATOM 348 CB TYR A 25 0.100 3.417 -19.400 1.00 0.00 C ATOM 349 CG TYR A 25 -0.488 4.700 -19.942 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.494 5.862 -19.180 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.037 4.751 -21.218 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.031 7.036 -19.671 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.575 5.922 -21.717 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.570 7.061 -20.940 1.00 0.00 C ATOM 355 OH TYR A 25 -2.105 8.229 -21.433 1.00 0.00 O ATOM 0 H TYR A 25 0.842 4.315 -17.222 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.594 3.159 -18.103 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.173 3.549 -19.262 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.032 2.626 -20.139 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.071 5.847 -18.186 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.043 3.861 -21.829 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.029 7.930 -19.064 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.997 5.945 -22.711 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.442 8.077 -22.341 1.00 0.00 H new ATOM 365 N SER A 26 0.518 1.131 -16.885 1.00 0.00 N ATOM 366 CA SER A 26 0.818 -0.265 -16.590 1.00 0.00 C ATOM 367 C SER A 26 -0.236 -0.864 -15.664 1.00 0.00 C ATOM 368 O SER A 26 0.058 -1.749 -14.860 1.00 0.00 O ATOM 369 CB SER A 26 2.203 -0.387 -15.951 1.00 0.00 C ATOM 370 OG SER A 26 2.760 -1.670 -16.182 1.00 0.00 O ATOM 0 H SER A 26 0.983 1.801 -16.272 1.00 0.00 H new ATOM 0 HA SER A 26 0.808 -0.819 -17.529 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.864 0.378 -16.358 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.129 -0.207 -14.879 1.00 0.00 H new ATOM 0 HG SER A 26 3.645 -1.722 -15.765 1.00 0.00 H new ATOM 376 N HIS A 27 -1.466 -0.373 -15.782 1.00 0.00 N ATOM 377 CA HIS A 27 -2.566 -0.859 -14.956 1.00 0.00 C ATOM 378 C HIS A 27 -2.221 -0.750 -13.474 1.00 0.00 C ATOM 379 O HIS A 27 -2.381 -1.707 -12.717 1.00 0.00 O ATOM 380 CB HIS A 27 -2.894 -2.310 -15.310 1.00 0.00 C ATOM 381 CG HIS A 27 -4.308 -2.696 -15.001 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.691 -3.991 -14.724 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.433 -1.948 -14.925 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.991 -4.024 -14.492 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.466 -2.797 -14.608 1.00 0.00 N ATOM 0 H HIS A 27 -1.726 0.361 -16.441 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.440 -0.238 -15.154 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.707 -2.468 -16.372 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.218 -2.970 -14.766 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.506 -0.882 -15.084 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.567 -4.904 -14.249 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.441 -2.524 -14.483 1.00 0.00 H new ATOM 393 N CYS A 28 -1.748 0.423 -13.067 1.00 0.00 N ATOM 394 CA CYS A 28 -1.380 0.658 -11.676 1.00 0.00 C ATOM 395 C CYS A 28 -2.308 1.686 -11.034 1.00 0.00 C ATOM 396 O CYS A 28 -2.400 1.775 -9.809 1.00 0.00 O ATOM 397 CB CYS A 28 0.071 1.137 -11.584 1.00 0.00 C ATOM 398 SG CYS A 28 0.966 0.522 -10.122 1.00 0.00 S ATOM 0 H CYS A 28 -1.610 1.226 -13.681 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.480 -0.283 -11.136 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.604 0.823 -12.482 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.082 2.227 -11.572 1.00 0.00 H new ATOM 403 N PHE A 29 -2.994 2.459 -11.869 1.00 0.00 N ATOM 404 CA PHE A 29 -3.914 3.480 -11.384 1.00 0.00 C ATOM 405 C PHE A 29 -5.339 3.193 -11.848 1.00 0.00 C ATOM 406 O PHE A 29 -6.307 3.599 -11.206 1.00 0.00 O ATOM 407 CB PHE A 29 -3.476 4.864 -11.869 1.00 0.00 C ATOM 408 CG PHE A 29 -2.349 5.451 -11.069 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.157 4.762 -10.918 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.482 6.692 -10.467 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.117 5.300 -10.182 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.446 7.235 -9.730 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.263 6.537 -9.587 1.00 0.00 C ATOM 0 H PHE A 29 -2.930 2.398 -12.885 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.895 3.462 -10.294 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.172 4.795 -12.913 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.330 5.541 -11.830 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.038 3.793 -11.380 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.406 7.241 -10.575 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.808 4.753 -10.073 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.562 8.204 -9.267 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.547 6.958 -9.010 1.00 0.00 H new ATOM 423 N GLY A 30 -5.459 2.490 -12.970 1.00 0.00 N ATOM 424 CA GLY A 30 -6.768 2.161 -13.503 1.00 0.00 C ATOM 425 C GLY A 30 -7.357 3.286 -14.332 1.00 0.00 C ATOM 426 O GLY A 30 -8.572 3.481 -14.353 1.00 0.00 O ATOM 0 H GLY A 30 -4.673 2.142 -13.519 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.692 1.263 -14.117 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.444 1.928 -12.680 1.00 0.00 H new