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= -0.256 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 3 -11.342 -1.793 0.474 1.00 0.00 N ATOM 52 CA CYS A 3 -9.971 -1.467 0.829 1.00 0.00 C ATOM 53 C CYS A 3 -9.045 -2.471 0.141 1.00 0.00 C ATOM 54 O CYS A 3 -9.400 -3.637 -0.023 1.00 0.00 O ATOM 55 CB CYS A 3 -9.768 -1.449 2.345 1.00 0.00 C ATOM 56 SG CYS A 3 -10.826 -0.258 3.247 1.00 0.00 S ATOM 0 HA CYS A 3 -9.733 -0.460 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.957 -2.449 2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.724 -1.217 2.555 1.00 0.00 H new ATOM 61 N VAL A 4 -7.875 -1.982 -0.244 1.00 0.00 N ATOM 62 CA VAL A 4 -6.895 -2.822 -0.910 1.00 0.00 C ATOM 63 C VAL A 4 -5.489 -2.316 -0.582 1.00 0.00 C ATOM 64 O VAL A 4 -5.294 -1.126 -0.340 1.00 0.00 O ATOM 65 CB VAL A 4 -7.179 -2.866 -2.413 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.649 -3.195 -2.684 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.778 -1.552 -3.086 1.00 0.00 C ATOM 0 H VAL A 4 -7.584 -1.014 -0.107 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.963 -3.848 -0.549 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.572 -3.662 -2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.824 -3.220 -3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.889 -4.168 -2.255 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.282 -2.432 -2.231 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.990 -1.610 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.345 -0.731 -2.648 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.712 -1.377 -2.937 1.00 0.00 H new ATOM 77 N TYR A 5 -4.544 -3.246 -0.585 1.00 0.00 N ATOM 78 CA TYR A 5 -3.162 -2.909 -0.291 1.00 0.00 C ATOM 79 C TYR A 5 -2.378 -2.639 -1.577 1.00 0.00 C ATOM 80 O TYR A 5 -2.774 -3.081 -2.654 1.00 0.00 O ATOM 81 CB TYR A 5 -2.568 -4.135 0.406 1.00 0.00 C ATOM 82 CG TYR A 5 -3.580 -4.932 1.232 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.112 -4.387 2.383 1.00 0.00 C ATOM 84 CD2 TYR A 5 -3.960 -6.195 0.827 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.064 -5.137 3.161 1.00 0.00 C ATOM 86 CE2 TYR A 5 -4.912 -6.945 1.605 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.417 -6.379 2.733 1.00 0.00 C ATOM 88 OH TYR A 5 -6.317 -7.087 3.468 1.00 0.00 O ATOM 0 H TYR A 5 -4.709 -4.232 -0.786 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.109 -2.011 0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.131 -4.792 -0.346 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.756 -3.812 1.058 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.814 -3.398 2.700 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.543 -6.621 -0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.488 -4.723 4.064 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.218 -7.935 1.299 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.476 -7.956 3.043 1.00 0.00 H new ATOM 98 N ALA A 6 -1.280 -1.914 -1.421 1.00 0.00 N ATOM 99 CA ALA A 6 -0.437 -1.580 -2.556 1.00 0.00 C ATOM 100 C ALA A 6 1.012 -1.438 -2.086 1.00 0.00 C ATOM 101 O ALA A 6 1.266 -1.237 -0.899 1.00 0.00 O ATOM 102 CB ALA A 6 -0.960 -0.307 -3.224 1.00 0.00 C ATOM 0 H ALA A 6 -0.955 -1.549 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.466 -2.375 -3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.327 -0.057 -4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.982 -0.469 -3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.944 0.513 -2.506 1.00 0.00 H new ATOM 108 N TYR A 7 1.924 -1.547 -3.040 1.00 0.00 N ATOM 109 CA TYR A 7 3.341 -1.434 -2.738 1.00 0.00 C ATOM 110 C TYR A 7 3.923 -0.143 -3.318 1.00 0.00 C ATOM 111 O TYR A 7 3.645 0.209 -4.463 1.00 0.00 O ATOM 112 CB TYR A 7 4.014 -2.630 -3.414 1.00 0.00 C ATOM 113 CG TYR A 7 3.278 -3.956 -3.206 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.006 -4.401 -1.929 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.888 -4.706 -4.297 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.314 -5.649 -1.734 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.196 -5.954 -4.102 1.00 0.00 C ATOM 118 CZ TYR A 7 1.943 -6.364 -2.830 1.00 0.00 C ATOM 119 OH TYR A 7 1.290 -7.542 -2.646 1.00 0.00 O ATOM 0 H TYR A 7 1.710 -1.712 -4.023 1.00 0.00 H new ATOM 0 HA TYR A 7 3.503 -1.417 -1.660 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.093 -2.433 -4.483 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.030 -2.726 -3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.312 -3.814 -1.076 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.102 -4.357 -5.297 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.095 -6.009 -0.740 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.885 -6.551 -4.947 1.00 0.00 H new ATOM 0 HH TYR A 7 1.086 -7.943 -3.517 1.00 0.00 H new ATOM 129 N VAL A 8 4.720 0.529 -2.500 1.00 0.00 N ATOM 130 CA VAL A 8 5.344 1.773 -2.916 1.00 0.00 C ATOM 131 C VAL A 8 6.863 1.650 -2.776 1.00 0.00 C ATOM 132 O VAL A 8 7.353 0.902 -1.931 1.00 0.00 O ATOM 133 CB VAL A 8 4.763 2.943 -2.119 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.620 2.580 -0.639 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.613 4.202 -2.295 1.00 0.00 C ATOM 0 H VAL A 8 4.948 0.235 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 8 5.130 1.974 -3.966 1.00 0.00 H new ATOM 0 HB VAL A 8 3.768 3.154 -2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.205 3.428 -0.095 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.954 1.723 -0.537 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.599 2.330 -0.230 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.178 5.018 -1.718 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.626 4.009 -1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.641 4.478 -3.349 1.00 0.00 H new ATOM 145 N ARG A 9 7.565 2.394 -3.617 1.00 0.00 N ATOM 146 CA ARG A 9 9.018 2.378 -3.597 1.00 0.00 C ATOM 147 C ARG A 9 9.548 3.446 -2.638 1.00 0.00 C ATOM 148 O ARG A 9 9.495 4.637 -2.940 1.00 0.00 O ATOM 149 CB ARG A 9 9.591 2.626 -4.994 1.00 0.00 C ATOM 150 CG ARG A 9 10.969 3.285 -4.912 1.00 0.00 C ATOM 151 CD ARG A 9 11.757 3.071 -6.206 1.00 0.00 C ATOM 152 NE ARG A 9 12.371 1.724 -6.208 1.00 0.00 N ATOM 153 CZ ARG A 9 12.763 1.073 -7.323 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.608 1.640 -8.538 1.00 0.00 N ATOM 155 NH2 ARG A 9 13.300 -0.128 -7.208 1.00 0.00 N ATOM 0 H ARG A 9 7.155 3.012 -4.317 1.00 0.00 H new ATOM 0 HA ARG A 9 9.334 1.392 -3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.667 1.681 -5.533 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.912 3.263 -5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.855 4.353 -4.724 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.525 2.871 -4.071 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.096 3.180 -7.066 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.531 3.833 -6.300 1.00 0.00 H new ATOM 0 HE ARG A 9 12.506 1.259 -5.310 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.192 2.568 -8.619 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.907 1.141 -9.376 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.413 -0.550 -6.286 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.602 -0.634 -8.041 1.00 0.00 H new ATOM 169 N ILE A 10 10.047 2.981 -1.503 1.00 0.00 N ATOM 170 CA ILE A 10 10.586 3.881 -0.498 1.00 0.00 C ATOM 171 C ILE A 10 11.896 3.306 0.046 1.00 0.00 C ATOM 172 O ILE A 10 11.972 2.120 0.363 1.00 0.00 O ATOM 173 CB ILE A 10 9.542 4.164 0.584 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.413 5.042 0.041 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.193 4.771 1.829 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.409 6.413 0.721 1.00 0.00 C ATOM 0 H ILE A 10 10.090 1.992 -1.257 1.00 0.00 H new ATOM 0 HA ILE A 10 10.822 4.849 -0.941 1.00 0.00 H new ATOM 0 HB ILE A 10 9.096 3.216 0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.530 5.166 -1.036 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.454 4.549 0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.429 4.962 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.931 4.076 2.229 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.683 5.708 1.563 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.597 7.017 0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.268 6.286 1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.360 6.913 0.537 1.00 0.00 H new ATOM 188 N ARG A 11 12.893 4.174 0.138 1.00 0.00 N ATOM 189 CA ARG A 11 14.195 3.767 0.638 1.00 0.00 C ATOM 190 C ARG A 11 14.811 2.711 -0.282 1.00 0.00 C ATOM 191 O ARG A 11 15.490 1.797 0.183 1.00 0.00 O ATOM 192 CB ARG A 11 14.088 3.198 2.055 1.00 0.00 C ATOM 193 CG ARG A 11 13.930 4.319 3.085 1.00 0.00 C ATOM 194 CD ARG A 11 12.869 3.960 4.127 1.00 0.00 C ATOM 195 NE ARG A 11 13.419 4.136 5.490 1.00 0.00 N ATOM 196 CZ ARG A 11 12.863 3.615 6.604 1.00 0.00 C ATOM 197 NH1 ARG A 11 11.734 2.879 6.526 1.00 0.00 N ATOM 198 NH2 ARG A 11 13.440 3.836 7.771 1.00 0.00 N ATOM 0 H ARG A 11 12.825 5.157 -0.125 1.00 0.00 H new ATOM 0 HA ARG A 11 14.832 4.651 0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.236 2.521 2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.978 2.612 2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.884 4.500 3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.651 5.244 2.581 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.990 4.592 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.544 2.929 3.987 1.00 0.00 H new ATOM 0 HE ARG A 11 14.272 4.686 5.594 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.295 2.713 5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.320 2.489 7.373 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.293 4.393 7.821 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.033 3.450 8.623 1.00 0.00 H new ATOM 212 N GLY A 12 14.551 2.872 -1.571 1.00 0.00 N ATOM 213 CA GLY A 12 15.072 1.944 -2.561 1.00 0.00 C ATOM 214 C GLY A 12 14.517 0.535 -2.337 1.00 0.00 C ATOM 215 O GLY A 12 15.048 -0.437 -2.872 1.00 0.00 O ATOM 0 H GLY A 12 13.987 3.631 -1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.809 2.288 -3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.160 1.923 -2.508 1.00 0.00 H new ATOM 218 N VAL A 13 13.457 0.470 -1.545 1.00 0.00 N ATOM 219 CA VAL A 13 12.825 -0.803 -1.244 1.00 0.00 C ATOM 220 C VAL A 13 11.323 -0.698 -1.514 1.00 0.00 C ATOM 221 O VAL A 13 10.781 0.402 -1.611 1.00 0.00 O ATOM 222 CB VAL A 13 13.147 -1.219 0.193 1.00 0.00 C ATOM 223 CG1 VAL A 13 12.947 -2.724 0.385 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.566 -0.801 0.581 1.00 0.00 C ATOM 0 H VAL A 13 13.020 1.278 -1.103 1.00 0.00 H new ATOM 0 HA VAL A 13 13.217 -1.587 -1.891 1.00 0.00 H new ATOM 0 HB VAL A 13 12.453 -0.701 0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.182 -2.994 1.414 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.911 -2.984 0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.605 -3.268 -0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.768 -1.109 1.607 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.282 -1.278 -0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.661 0.282 0.502 1.00 0.00 H new ATOM 234 N LEU A 14 10.692 -1.858 -1.627 1.00 0.00 N ATOM 235 CA LEU A 14 9.263 -1.910 -1.884 1.00 0.00 C ATOM 236 C LEU A 14 8.526 -2.224 -0.580 1.00 0.00 C ATOM 237 O LEU A 14 8.687 -3.305 -0.017 1.00 0.00 O ATOM 238 CB LEU A 14 8.958 -2.895 -3.015 1.00 0.00 C ATOM 239 CG LEU A 14 7.707 -2.597 -3.844 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.022 -1.317 -3.362 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.038 -2.543 -5.336 1.00 0.00 C ATOM 0 H LEU A 14 11.144 -2.769 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 14 8.902 -0.941 -2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.816 -2.924 -3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.856 -3.891 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 14 7.000 -3.414 -3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.136 -1.128 -3.968 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.730 -1.431 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.711 -0.478 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.131 -2.330 -5.902 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.772 -1.758 -5.518 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.447 -3.503 -5.653 1.00 0.00 H new ATOM 253 N VAL A 15 7.733 -1.259 -0.139 1.00 0.00 N ATOM 254 CA VAL A 15 6.971 -1.418 1.087 1.00 0.00 C ATOM 255 C VAL A 15 5.487 -1.568 0.745 1.00 0.00 C ATOM 256 O VAL A 15 4.987 -0.910 -0.166 1.00 0.00 O ATOM 257 CB VAL A 15 7.251 -0.249 2.033 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.126 -0.684 3.495 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.627 0.361 1.759 1.00 0.00 C ATOM 0 H VAL A 15 7.602 -0.364 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 15 7.277 -2.323 1.611 1.00 0.00 H new ATOM 0 HB VAL A 15 6.501 0.519 1.846 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.330 0.166 4.146 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.116 -1.049 3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.843 -1.479 3.701 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.801 1.190 2.445 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.397 -0.397 1.904 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.665 0.726 0.733 1.00 0.00 H new ATOM 269 N ARG A 16 4.824 -2.437 1.494 1.00 0.00 N ATOM 270 CA ARG A 16 3.408 -2.682 1.281 1.00 0.00 C ATOM 271 C ARG A 16 2.576 -1.902 2.301 1.00 0.00 C ATOM 272 O ARG A 16 3.002 -1.709 3.438 1.00 0.00 O ATOM 273 CB ARG A 16 3.082 -4.172 1.400 1.00 0.00 C ATOM 274 CG ARG A 16 4.283 -5.030 0.995 1.00 0.00 C ATOM 275 CD ARG A 16 3.871 -6.490 0.797 1.00 0.00 C ATOM 276 NE ARG A 16 4.741 -7.375 1.604 1.00 0.00 N ATOM 277 CZ ARG A 16 5.950 -7.820 1.200 1.00 0.00 C ATOM 278 NH1 ARG A 16 6.444 -7.465 -0.005 1.00 0.00 N ATOM 279 NH2 ARG A 16 6.642 -8.607 2.003 1.00 0.00 N ATOM 0 H ARG A 16 5.242 -2.980 2.249 1.00 0.00 H new ATOM 0 HA ARG A 16 3.162 -2.348 0.273 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.794 -4.404 2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.228 -4.413 0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.717 -4.643 0.073 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.055 -4.967 1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.830 -6.625 1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.944 -6.757 -0.257 1.00 0.00 H new ATOM 0 HE ARG A 16 4.406 -7.667 2.522 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.903 -6.856 -0.619 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.358 -7.806 -0.302 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.261 -8.869 2.912 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.557 -8.953 1.714 1.00 0.00 H new ATOM 293 N TYR A 17 1.403 -1.473 1.856 1.00 0.00 N ATOM 294 CA TYR A 17 0.507 -0.719 2.716 1.00 0.00 C ATOM 295 C TYR A 17 -0.955 -1.003 2.368 1.00 0.00 C ATOM 296 O TYR A 17 -1.248 -1.575 1.319 1.00 0.00 O ATOM 297 CB TYR A 17 0.806 0.757 2.445 1.00 0.00 C ATOM 298 CG TYR A 17 0.728 1.146 0.967 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.837 1.007 0.157 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.451 1.637 0.444 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.763 1.373 -1.233 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.525 2.003 -0.947 1.00 0.00 C ATOM 303 CZ TYR A 17 0.586 1.853 -1.717 1.00 0.00 C ATOM 304 OH TYR A 17 0.517 2.199 -3.030 1.00 0.00 O ATOM 0 H TYR A 17 1.053 -1.633 0.911 1.00 0.00 H new ATOM 0 HA TYR A 17 0.658 -0.991 3.761 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.102 1.369 3.009 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.803 0.990 2.819 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.760 0.624 0.566 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.318 1.747 1.078 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.623 1.269 -1.878 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.442 2.388 -1.369 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.384 2.525 -3.236 1.00 0.00 H new ATOM 314 N ARG A 18 -1.835 -0.590 3.269 1.00 0.00 N ATOM 315 CA ARG A 18 -3.260 -0.793 3.070 1.00 0.00 C ATOM 316 C ARG A 18 -3.940 0.530 2.713 1.00 0.00 C ATOM 317 O ARG A 18 -3.634 1.567 3.299 1.00 0.00 O ATOM 318 CB ARG A 18 -3.914 -1.372 4.326 1.00 0.00 C ATOM 319 CG ARG A 18 -2.981 -2.364 5.023 1.00 0.00 C ATOM 320 CD ARG A 18 -3.775 -3.375 5.853 1.00 0.00 C ATOM 321 NE ARG A 18 -5.066 -2.783 6.271 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.235 -2.055 7.396 1.00 0.00 C ATOM 323 NH1 ARG A 18 -4.195 -1.823 8.225 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.433 -1.574 7.672 1.00 0.00 N ATOM 0 H ARG A 18 -1.589 -0.116 4.138 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.383 -1.501 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.170 -0.565 5.012 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.846 -1.870 4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.382 -2.890 4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.287 -1.824 5.667 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.952 -4.278 5.269 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.199 -3.670 6.730 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.878 -2.934 5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.273 -2.199 8.004 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.331 -1.272 9.073 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.213 -1.754 7.040 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.579 -1.022 8.517 1.00 0.00 H new ATOM 338 N ARG A 19 -4.850 0.451 1.753 1.00 0.00 N ATOM 339 CA ARG A 19 -5.576 1.630 1.311 1.00 0.00 C ATOM 340 C ARG A 19 -7.084 1.384 1.388 1.00 0.00 C ATOM 341 O ARG A 19 -7.528 0.238 1.435 1.00 0.00 O ATOM 342 CB ARG A 19 -5.199 2.002 -0.124 1.00 0.00 C ATOM 343 CG ARG A 19 -3.808 2.636 -0.179 1.00 0.00 C ATOM 344 CD ARG A 19 -3.715 3.657 -1.314 1.00 0.00 C ATOM 345 NE ARG A 19 -4.595 4.812 -1.030 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.407 6.050 -1.533 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.365 6.305 -2.354 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.256 7.008 -1.212 1.00 0.00 N ATOM 0 H ARG A 19 -5.101 -0.411 1.269 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.305 2.454 1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.222 1.111 -0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.935 2.696 -0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.588 3.123 0.771 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.056 1.860 -0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.685 3.994 -1.427 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.004 3.192 -2.257 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.395 4.663 -0.415 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.713 5.559 -2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.230 7.243 -2.730 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.041 6.807 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.128 7.949 -1.584 1.00 0.00 H new ATOM 362 N CYS A 20 -7.830 2.479 1.398 1.00 0.00 N ATOM 363 CA CYS A 20 -9.279 2.397 1.468 1.00 0.00 C ATOM 364 C CYS A 20 -9.866 3.393 0.466 1.00 0.00 C ATOM 365 O CYS A 20 -9.178 4.311 0.023 1.00 0.00 O ATOM 366 CB CYS A 20 -9.792 2.647 2.888 1.00 0.00 C ATOM 367 SG CYS A 20 -9.702 1.198 4.002 1.00 0.00 S ATOM 0 H CYS A 20 -7.458 3.428 1.359 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.601 1.389 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.218 3.462 3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.828 2.981 2.832 1.00 0.00 H new