USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 165 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.609 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 3 -11.344 -1.700 0.418 1.00 0.00 N ATOM 52 CA CYS A 3 -9.945 -1.421 0.694 1.00 0.00 C ATOM 53 C CYS A 3 -9.091 -2.385 -0.131 1.00 0.00 C ATOM 54 O CYS A 3 -9.533 -3.485 -0.461 1.00 0.00 O ATOM 55 CB CYS A 3 -9.632 -1.518 2.189 1.00 0.00 C ATOM 56 SG CYS A 3 -10.724 -0.522 3.268 1.00 0.00 S ATOM 0 HA CYS A 3 -9.713 -0.395 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.699 -2.563 2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.601 -1.205 2.351 1.00 0.00 H new ATOM 61 N VAL A 4 -7.883 -1.938 -0.442 1.00 0.00 N ATOM 62 CA VAL A 4 -6.963 -2.748 -1.223 1.00 0.00 C ATOM 63 C VAL A 4 -5.526 -2.414 -0.817 1.00 0.00 C ATOM 64 O VAL A 4 -5.239 -1.293 -0.400 1.00 0.00 O ATOM 65 CB VAL A 4 -7.225 -2.544 -2.716 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.704 -2.754 -3.047 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.751 -1.163 -3.173 1.00 0.00 C ATOM 0 H VAL A 4 -7.520 -1.025 -0.167 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.120 -3.807 -1.021 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.650 -3.292 -3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.863 -2.603 -4.115 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.997 -3.768 -2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.307 -2.040 -2.486 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.949 -1.044 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.285 -0.393 -2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.681 -1.067 -2.990 1.00 0.00 H new ATOM 77 N TYR A 5 -4.661 -3.408 -0.953 1.00 0.00 N ATOM 78 CA TYR A 5 -3.261 -3.234 -0.606 1.00 0.00 C ATOM 79 C TYR A 5 -2.417 -2.958 -1.852 1.00 0.00 C ATOM 80 O TYR A 5 -2.738 -3.432 -2.941 1.00 0.00 O ATOM 81 CB TYR A 5 -2.813 -4.559 0.015 1.00 0.00 C ATOM 82 CG TYR A 5 -3.918 -5.295 0.775 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.608 -4.653 1.783 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.224 -6.602 0.453 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.648 -5.346 2.498 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.264 -7.295 1.168 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.925 -6.633 2.155 1.00 0.00 C ATOM 88 OH TYR A 5 -6.907 -7.287 2.830 1.00 0.00 O ATOM 0 H TYR A 5 -4.903 -4.337 -1.299 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.136 -2.390 0.073 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.434 -5.209 -0.774 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.984 -4.367 0.696 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.368 -3.631 2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.683 -7.105 -0.335 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.196 -4.855 3.289 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.514 -8.318 0.926 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.996 -8.197 2.478 1.00 0.00 H new ATOM 98 N ALA A 6 -1.355 -2.192 -1.650 1.00 0.00 N ATOM 99 CA ALA A 6 -0.462 -1.847 -2.744 1.00 0.00 C ATOM 100 C ALA A 6 0.953 -1.646 -2.198 1.00 0.00 C ATOM 101 O ALA A 6 1.135 -1.421 -1.003 1.00 0.00 O ATOM 102 CB ALA A 6 -0.992 -0.604 -3.462 1.00 0.00 C ATOM 0 H ALA A 6 -1.093 -1.800 -0.745 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.421 -2.654 -3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.323 -0.345 -4.282 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.987 -0.808 -3.856 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.044 0.228 -2.759 1.00 0.00 H new ATOM 108 N TYR A 7 1.919 -1.736 -3.101 1.00 0.00 N ATOM 109 CA TYR A 7 3.312 -1.567 -2.724 1.00 0.00 C ATOM 110 C TYR A 7 3.880 -0.265 -3.293 1.00 0.00 C ATOM 111 O TYR A 7 3.503 0.156 -4.386 1.00 0.00 O ATOM 112 CB TYR A 7 4.062 -2.749 -3.342 1.00 0.00 C ATOM 113 CG TYR A 7 3.365 -4.097 -3.150 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.083 -4.553 -1.878 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.018 -4.857 -4.248 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.427 -5.822 -1.697 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.361 -6.126 -4.067 1.00 0.00 C ATOM 118 CZ TYR A 7 2.099 -6.546 -2.800 1.00 0.00 C ATOM 119 OH TYR A 7 1.479 -7.745 -2.630 1.00 0.00 O ATOM 0 H TYR A 7 1.764 -1.924 -4.092 1.00 0.00 H new ATOM 0 HA TYR A 7 3.414 -1.527 -1.640 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.191 -2.567 -4.409 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.059 -2.802 -2.905 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.354 -3.958 -1.019 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.239 -4.500 -5.243 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.201 -6.190 -0.707 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.083 -6.730 -4.918 1.00 0.00 H new ATOM 0 HH TYR A 7 1.304 -8.150 -3.505 1.00 0.00 H new ATOM 129 N VAL A 8 4.777 0.337 -2.526 1.00 0.00 N ATOM 130 CA VAL A 8 5.400 1.583 -2.940 1.00 0.00 C ATOM 131 C VAL A 8 6.913 1.485 -2.732 1.00 0.00 C ATOM 132 O VAL A 8 7.372 0.870 -1.771 1.00 0.00 O ATOM 133 CB VAL A 8 4.769 2.758 -2.191 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.606 2.437 -0.704 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.584 4.037 -2.390 1.00 0.00 C ATOM 0 H VAL A 8 5.087 -0.015 -1.620 1.00 0.00 H new ATOM 0 HA VAL A 8 5.228 1.762 -4.001 1.00 0.00 H new ATOM 0 HB VAL A 8 3.776 2.926 -2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.155 3.289 -0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.964 1.564 -0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.583 2.229 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.113 4.857 -1.847 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.596 3.886 -2.014 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.625 4.281 -3.452 1.00 0.00 H new ATOM 145 N ARG A 9 7.645 2.100 -3.649 1.00 0.00 N ATOM 146 CA ARG A 9 9.096 2.090 -3.578 1.00 0.00 C ATOM 147 C ARG A 9 9.596 3.286 -2.765 1.00 0.00 C ATOM 148 O ARG A 9 9.482 4.430 -3.202 1.00 0.00 O ATOM 149 CB ARG A 9 9.716 2.138 -4.976 1.00 0.00 C ATOM 150 CG ARG A 9 9.932 0.727 -5.529 1.00 0.00 C ATOM 151 CD ARG A 9 11.056 0.711 -6.567 1.00 0.00 C ATOM 152 NE ARG A 9 12.332 1.120 -5.937 1.00 0.00 N ATOM 153 CZ ARG A 9 13.511 1.185 -6.591 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.587 0.868 -7.901 1.00 0.00 N ATOM 155 NH2 ARG A 9 14.589 1.563 -5.930 1.00 0.00 N ATOM 0 H ARG A 9 7.260 2.608 -4.445 1.00 0.00 H new ATOM 0 HA ARG A 9 9.398 1.163 -3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.066 2.700 -5.647 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.668 2.667 -4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.176 0.046 -4.713 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.009 0.365 -5.982 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.155 -0.287 -6.993 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.814 1.385 -7.388 1.00 0.00 H new ATOM 0 HE ARG A 9 12.319 1.368 -4.948 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.749 0.577 -8.405 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.482 0.920 -8.387 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.523 1.801 -4.940 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.488 1.618 -6.409 1.00 0.00 H new ATOM 169 N ILE A 10 10.140 2.980 -1.596 1.00 0.00 N ATOM 170 CA ILE A 10 10.658 4.015 -0.718 1.00 0.00 C ATOM 171 C ILE A 10 11.968 3.536 -0.089 1.00 0.00 C ATOM 172 O ILE A 10 12.062 2.398 0.367 1.00 0.00 O ATOM 173 CB ILE A 10 9.599 4.428 0.307 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.582 5.389 -0.312 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.249 5.012 1.562 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.731 6.795 0.271 1.00 0.00 C ATOM 0 H ILE A 10 10.233 2.030 -1.237 1.00 0.00 H new ATOM 0 HA ILE A 10 10.887 4.916 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 10 9.054 3.535 0.613 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.720 5.423 -1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.572 5.021 -0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.474 5.297 2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.901 4.265 2.015 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.836 5.890 1.293 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.996 7.458 -0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.569 6.761 1.348 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.734 7.169 0.067 1.00 0.00 H new ATOM 188 N ARG A 11 12.947 4.429 -0.086 1.00 0.00 N ATOM 189 CA ARG A 11 14.247 4.112 0.479 1.00 0.00 C ATOM 190 C ARG A 11 14.901 2.970 -0.302 1.00 0.00 C ATOM 191 O ARG A 11 15.588 2.130 0.277 1.00 0.00 O ATOM 192 CB ARG A 11 14.126 3.710 1.950 1.00 0.00 C ATOM 193 CG ARG A 11 13.763 4.916 2.819 1.00 0.00 C ATOM 194 CD ARG A 11 13.092 4.472 4.120 1.00 0.00 C ATOM 195 NE ARG A 11 12.041 5.440 4.504 1.00 0.00 N ATOM 196 CZ ARG A 11 12.284 6.719 4.864 1.00 0.00 C ATOM 197 NH1 ARG A 11 13.548 7.194 4.892 1.00 0.00 N ATOM 198 NH2 ARG A 11 11.268 7.497 5.187 1.00 0.00 N ATOM 0 H ARG A 11 12.866 5.372 -0.466 1.00 0.00 H new ATOM 0 HA ARG A 11 14.866 5.007 0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.365 2.937 2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.068 3.281 2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.662 5.489 3.046 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.094 5.578 2.268 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.656 3.481 3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.835 4.395 4.914 1.00 0.00 H new ATOM 0 HE ARG A 11 11.072 5.121 4.496 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.327 6.586 4.640 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.723 8.161 5.165 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.317 7.130 5.163 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.434 8.465 5.461 1.00 0.00 H new ATOM 212 N GLY A 12 14.664 2.976 -1.606 1.00 0.00 N ATOM 213 CA GLY A 12 15.221 1.951 -2.472 1.00 0.00 C ATOM 214 C GLY A 12 14.681 0.568 -2.104 1.00 0.00 C ATOM 215 O GLY A 12 15.223 -0.449 -2.533 1.00 0.00 O ATOM 0 H GLY A 12 14.094 3.674 -2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.977 2.176 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.308 1.954 -2.392 1.00 0.00 H new ATOM 218 N VAL A 13 13.618 0.575 -1.311 1.00 0.00 N ATOM 219 CA VAL A 13 12.998 -0.666 -0.880 1.00 0.00 C ATOM 220 C VAL A 13 11.513 -0.643 -1.244 1.00 0.00 C ATOM 221 O VAL A 13 10.948 0.421 -1.495 1.00 0.00 O ATOM 222 CB VAL A 13 13.245 -0.883 0.614 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.156 -2.367 0.975 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.592 -0.294 1.039 1.00 0.00 C ATOM 0 H VAL A 13 13.171 1.421 -0.956 1.00 0.00 H new ATOM 0 HA VAL A 13 13.445 -1.516 -1.396 1.00 0.00 H new ATOM 0 HB VAL A 13 12.463 -0.358 1.162 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.336 -2.493 2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.163 -2.743 0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.906 -2.924 0.413 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.742 -0.462 2.105 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.393 -0.777 0.479 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.601 0.777 0.836 1.00 0.00 H new ATOM 234 N LEU A 14 10.921 -1.828 -1.261 1.00 0.00 N ATOM 235 CA LEU A 14 9.512 -1.956 -1.590 1.00 0.00 C ATOM 236 C LEU A 14 8.723 -2.277 -0.319 1.00 0.00 C ATOM 237 O LEU A 14 8.917 -3.330 0.287 1.00 0.00 O ATOM 238 CB LEU A 14 9.314 -2.979 -2.711 1.00 0.00 C ATOM 239 CG LEU A 14 8.122 -2.735 -3.639 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.293 -1.540 -3.164 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.581 -2.574 -5.090 1.00 0.00 C ATOM 0 H LEU A 14 11.392 -2.708 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 14 9.124 -1.014 -1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.220 -3.006 -3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.202 -3.965 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 14 7.475 -3.611 -3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.452 -1.388 -3.841 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.919 -1.733 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.916 -0.646 -3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.715 -2.402 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.261 -1.726 -5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.095 -3.480 -5.412 1.00 0.00 H new ATOM 253 N VAL A 15 7.850 -1.350 0.048 1.00 0.00 N ATOM 254 CA VAL A 15 7.031 -1.521 1.236 1.00 0.00 C ATOM 255 C VAL A 15 5.561 -1.623 0.826 1.00 0.00 C ATOM 256 O VAL A 15 5.123 -0.946 -0.102 1.00 0.00 O ATOM 257 CB VAL A 15 7.299 -0.384 2.224 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.095 -0.852 3.666 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.702 0.194 2.028 1.00 0.00 C ATOM 0 H VAL A 15 7.692 -0.478 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 15 7.290 -2.447 1.749 1.00 0.00 H new ATOM 0 HB VAL A 15 6.579 0.410 2.024 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.292 -0.025 4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.068 -1.193 3.796 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.780 -1.672 3.883 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.866 1.000 2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.444 -0.589 2.187 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.797 0.583 1.014 1.00 0.00 H new ATOM 269 N ARG A 16 4.839 -2.475 1.539 1.00 0.00 N ATOM 270 CA ARG A 16 3.427 -2.675 1.261 1.00 0.00 C ATOM 271 C ARG A 16 2.576 -1.799 2.183 1.00 0.00 C ATOM 272 O ARG A 16 2.985 -1.485 3.299 1.00 0.00 O ATOM 273 CB ARG A 16 3.029 -4.140 1.451 1.00 0.00 C ATOM 274 CG ARG A 16 4.210 -5.070 1.164 1.00 0.00 C ATOM 275 CD ARG A 16 3.754 -6.529 1.093 1.00 0.00 C ATOM 276 NE ARG A 16 4.525 -7.347 2.056 1.00 0.00 N ATOM 277 CZ ARG A 16 5.703 -7.942 1.769 1.00 0.00 C ATOM 278 NH1 ARG A 16 6.255 -7.815 0.544 1.00 0.00 N ATOM 279 NH2 ARG A 16 6.306 -8.651 2.706 1.00 0.00 N ATOM 0 H ARG A 16 5.206 -3.035 2.309 1.00 0.00 H new ATOM 0 HA ARG A 16 3.251 -2.395 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.678 -4.296 2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.199 -4.384 0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.681 -4.786 0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.963 -4.958 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.689 -6.597 1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.894 -6.914 0.083 1.00 0.00 H new ATOM 0 HE ARG A 16 4.143 -7.469 2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.782 -7.266 -0.174 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.145 -8.268 0.336 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.881 -8.742 3.629 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.196 -9.107 2.507 1.00 0.00 H new ATOM 293 N TYR A 17 1.406 -1.429 1.681 1.00 0.00 N ATOM 294 CA TYR A 17 0.494 -0.596 2.445 1.00 0.00 C ATOM 295 C TYR A 17 -0.960 -0.889 2.071 1.00 0.00 C ATOM 296 O TYR A 17 -1.236 -1.386 0.980 1.00 0.00 O ATOM 297 CB TYR A 17 0.824 0.849 2.066 1.00 0.00 C ATOM 298 CG TYR A 17 0.578 1.177 0.592 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.584 0.989 -0.334 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.649 1.662 0.189 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.352 1.298 -1.722 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.881 1.971 -1.199 1.00 0.00 C ATOM 303 CZ TYR A 17 0.131 1.774 -2.085 1.00 0.00 C ATOM 304 OH TYR A 17 -0.087 2.065 -3.395 1.00 0.00 O ATOM 0 H TYR A 17 1.070 -1.691 0.755 1.00 0.00 H new ATOM 0 HA TYR A 17 0.606 -0.784 3.513 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.226 1.521 2.682 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.870 1.046 2.302 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.545 0.610 -0.018 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.436 1.810 0.914 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.130 1.155 -2.457 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.837 2.350 -1.528 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.003 2.395 -3.509 1.00 0.00 H new ATOM 314 N ARG A 18 -1.852 -0.568 2.997 1.00 0.00 N ATOM 315 CA ARG A 18 -3.271 -0.791 2.778 1.00 0.00 C ATOM 316 C ARG A 18 -4.009 0.546 2.678 1.00 0.00 C ATOM 317 O ARG A 18 -3.780 1.447 3.483 1.00 0.00 O ATOM 318 CB ARG A 18 -3.881 -1.619 3.911 1.00 0.00 C ATOM 319 CG ARG A 18 -3.057 -2.882 4.171 1.00 0.00 C ATOM 320 CD ARG A 18 -3.844 -3.884 5.018 1.00 0.00 C ATOM 321 NE ARG A 18 -4.627 -3.169 6.051 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.702 -3.690 6.681 1.00 0.00 C ATOM 323 NH1 ARG A 18 -6.131 -4.936 6.388 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.327 -2.962 7.587 1.00 0.00 N ATOM 0 H ARG A 18 -1.619 -0.155 3.900 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.379 -1.341 1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.930 -1.019 4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.904 -1.894 3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.779 -3.341 3.222 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.130 -2.618 4.681 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.511 -4.465 4.382 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.160 -4.589 5.491 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.337 -2.224 6.303 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.642 -5.492 5.686 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.944 -5.322 6.869 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.996 -2.021 7.802 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.141 -3.340 8.072 1.00 0.00 H new ATOM 338 N ARG A 19 -4.880 0.632 1.684 1.00 0.00 N ATOM 339 CA ARG A 19 -5.653 1.843 1.469 1.00 0.00 C ATOM 340 C ARG A 19 -7.149 1.523 1.451 1.00 0.00 C ATOM 341 O ARG A 19 -7.539 0.373 1.253 1.00 0.00 O ATOM 342 CB ARG A 19 -5.267 2.516 0.150 1.00 0.00 C ATOM 343 CG ARG A 19 -3.912 3.216 0.267 1.00 0.00 C ATOM 344 CD ARG A 19 -3.850 4.447 -0.640 1.00 0.00 C ATOM 345 NE ARG A 19 -4.795 5.479 -0.158 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.666 6.799 -0.408 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.629 7.260 -1.140 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.570 7.633 0.072 1.00 0.00 N ATOM 0 H ARG A 19 -5.068 -0.118 1.018 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.434 2.525 2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.228 1.771 -0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.032 3.241 -0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.740 3.513 1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.116 2.522 -0.001 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.837 4.848 -0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.096 4.167 -1.664 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.594 5.174 0.398 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.936 6.609 -1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.539 8.259 -1.324 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.351 7.277 0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.487 8.634 -0.108 1.00 0.00 H new ATOM 362 N CYS A 20 -7.947 2.559 1.661 1.00 0.00 N ATOM 363 CA CYS A 20 -9.391 2.403 1.672 1.00 0.00 C ATOM 364 C CYS A 20 -9.999 3.493 0.787 1.00 0.00 C ATOM 365 O CYS A 20 -9.374 4.525 0.549 1.00 0.00 O ATOM 366 CB CYS A 20 -9.954 2.442 3.094 1.00 0.00 C ATOM 367 SG CYS A 20 -9.636 0.938 4.087 1.00 0.00 S ATOM 0 H CYS A 20 -7.620 3.511 1.825 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.656 1.424 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.529 3.300 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.031 2.603 3.039 1.00 0.00 H new