USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 143 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 1 TYR N :NH3+ -130:sc= 1.08 (180deg=-0.0453) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.242 1.756 -2.738 1.00 0.00 N ATOM 2 CA TYR A 1 5.788 1.835 -2.426 1.00 0.00 C ATOM 3 C TYR A 1 5.480 3.091 -1.585 1.00 0.00 C ATOM 4 O TYR A 1 6.031 4.162 -1.855 1.00 0.00 O ATOM 5 CB TYR A 1 5.311 0.527 -1.731 1.00 0.00 C ATOM 6 CG TYR A 1 6.223 0.013 -0.628 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.294 -0.823 -0.919 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.012 0.368 0.699 1.00 0.00 C ATOM 9 CE1 TYR A 1 8.127 -1.290 0.079 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.840 -0.097 1.703 1.00 0.00 C ATOM 11 CZ TYR A 1 7.897 -0.924 1.388 1.00 0.00 C ATOM 12 OH TYR A 1 8.725 -1.387 2.386 1.00 0.00 O ATOM 0 H1 TYR A 1 7.370 1.596 -3.758 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.704 2.647 -2.467 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.669 0.970 -2.208 1.00 0.00 H new ATOM 0 HA TYR A 1 5.229 1.929 -3.357 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.320 0.698 -1.311 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.207 -0.251 -2.487 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.478 -1.113 -1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.187 1.018 0.950 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.955 -1.939 -0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.660 0.186 2.730 1.00 0.00 H new ATOM 0 HH TYR A 1 8.425 -1.034 3.250 1.00 0.00 H new ATOM 24 N GLU A 2 4.606 2.956 -0.573 1.00 0.00 N ATOM 25 CA GLU A 2 4.210 4.074 0.290 1.00 0.00 C ATOM 26 C GLU A 2 4.124 3.602 1.753 1.00 0.00 C ATOM 27 O GLU A 2 4.299 2.413 2.039 1.00 0.00 O ATOM 28 CB GLU A 2 2.847 4.635 -0.205 1.00 0.00 C ATOM 29 CG GLU A 2 2.452 6.016 0.335 1.00 0.00 C ATOM 30 CD GLU A 2 3.323 7.143 -0.197 1.00 0.00 C ATOM 31 OE1 GLU A 2 4.352 7.450 0.441 1.00 0.00 O ATOM 32 OE2 GLU A 2 2.975 7.715 -1.251 1.00 0.00 O ATOM 0 H GLU A 2 4.158 2.072 -0.334 1.00 0.00 H new ATOM 0 HA GLU A 2 4.954 4.869 0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.871 4.686 -1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.065 3.925 0.064 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.413 6.216 0.075 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.512 6.003 1.423 1.00 0.00 H new ATOM 39 N THR A 3 3.850 4.541 2.666 1.00 0.00 N ATOM 40 CA THR A 3 3.732 4.235 4.087 1.00 0.00 C ATOM 41 C THR A 3 2.561 4.982 4.695 1.00 0.00 C ATOM 42 O THR A 3 2.481 6.213 4.624 1.00 0.00 O ATOM 43 CB THR A 3 5.013 4.576 4.871 1.00 0.00 C ATOM 44 OG1 THR A 3 5.573 5.806 4.391 1.00 0.00 O ATOM 45 CG2 THR A 3 6.035 3.455 4.733 1.00 0.00 C ATOM 0 H THR A 3 3.706 5.525 2.438 1.00 0.00 H new ATOM 0 HA THR A 3 3.569 3.160 4.162 1.00 0.00 H new ATOM 0 HB THR A 3 4.754 4.688 5.924 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.386 6.015 4.897 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.934 3.712 5.293 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.615 2.529 5.126 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.288 3.321 3.681 1.00 0.00 H new ATOM 53 N GLY A 4 1.664 4.207 5.288 1.00 0.00 N ATOM 54 CA GLY A 4 0.461 4.746 5.897 1.00 0.00 C ATOM 55 C GLY A 4 -0.736 3.848 5.663 1.00 0.00 C ATOM 56 O GLY A 4 -1.539 3.630 6.575 1.00 0.00 O ATOM 0 H GLY A 4 1.750 3.193 5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.619 4.869 6.968 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.259 5.736 5.489 1.00 0.00 H new ATOM 60 N CYS A 5 -0.852 3.317 4.422 1.00 0.00 N ATOM 61 CA CYS A 5 -1.949 2.418 4.017 1.00 0.00 C ATOM 62 C CYS A 5 -3.327 3.041 4.269 1.00 0.00 C ATOM 63 O CYS A 5 -3.865 2.972 5.381 1.00 0.00 O ATOM 64 CB CYS A 5 -1.832 1.047 4.711 1.00 0.00 C ATOM 65 SG CYS A 5 -0.846 -0.175 3.785 1.00 0.00 S ATOM 0 H CYS A 5 -0.183 3.503 3.675 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.853 2.265 2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.385 1.187 5.695 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.833 0.645 4.869 1.00 0.00 H new ATOM 70 N LYS A 6 -3.878 3.673 3.224 1.00 0.00 N ATOM 71 CA LYS A 6 -5.195 4.314 3.304 1.00 0.00 C ATOM 72 C LYS A 6 -6.323 3.270 3.209 1.00 0.00 C ATOM 73 O LYS A 6 -6.978 2.963 4.208 1.00 0.00 O ATOM 74 CB LYS A 6 -5.328 5.387 2.207 1.00 0.00 C ATOM 75 CG LYS A 6 -6.269 6.530 2.569 1.00 0.00 C ATOM 76 CD LYS A 6 -6.371 7.544 1.441 1.00 0.00 C ATOM 77 CE LYS A 6 -7.320 8.677 1.797 1.00 0.00 C ATOM 78 NZ LYS A 6 -7.437 9.672 0.694 1.00 0.00 N ATOM 0 H LYS A 6 -3.430 3.753 2.311 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.287 4.804 4.273 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.341 5.797 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.683 4.914 1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.259 6.131 2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.913 7.024 3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.383 7.950 1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.718 7.048 0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.305 8.268 2.023 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.967 9.176 2.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.093 10.428 0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.502 10.081 0.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.798 9.202 -0.161 1.00 0.00 H new ATOM 92 N ARG A 7 -6.529 2.743 2.003 1.00 0.00 N ATOM 93 CA ARG A 7 -7.549 1.726 1.743 1.00 0.00 C ATOM 94 C ARG A 7 -6.875 0.451 1.191 1.00 0.00 C ATOM 95 O ARG A 7 -6.151 -0.229 1.925 1.00 0.00 O ATOM 96 CB ARG A 7 -8.625 2.299 0.790 1.00 0.00 C ATOM 97 CG ARG A 7 -9.789 1.354 0.513 1.00 0.00 C ATOM 98 CD ARG A 7 -11.028 2.102 0.046 1.00 0.00 C ATOM 99 NE ARG A 7 -12.156 1.196 -0.197 1.00 0.00 N ATOM 100 CZ ARG A 7 -13.412 1.590 -0.451 1.00 0.00 C ATOM 101 NH1 ARG A 7 -13.732 2.883 -0.504 1.00 0.00 N ATOM 102 NH2 ARG A 7 -14.355 0.681 -0.655 1.00 0.00 N ATOM 0 H ARG A 7 -5.993 3.009 1.177 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.057 1.448 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.016 3.222 1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.152 2.561 -0.157 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.495 0.629 -0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -10.023 0.792 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.311 2.840 0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.798 2.649 -0.868 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.971 0.193 -0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.015 3.592 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.693 3.163 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -14.123 -0.312 -0.618 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.313 0.974 -0.849 1.00 0.00 H new ATOM 116 N CYS A 8 -7.124 0.129 -0.093 1.00 0.00 N ATOM 117 CA CYS A 8 -6.519 -1.029 -0.742 1.00 0.00 C ATOM 118 C CYS A 8 -6.215 -0.718 -2.203 1.00 0.00 C ATOM 119 O CYS A 8 -7.128 -0.517 -3.014 1.00 0.00 O ATOM 120 CB CYS A 8 -7.392 -2.283 -0.636 1.00 0.00 C ATOM 121 SG CYS A 8 -6.559 -3.795 -1.227 1.00 0.00 S ATOM 0 H CYS A 8 -7.746 0.665 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.588 -1.241 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.690 -2.423 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.305 -2.131 -1.211 1.00 0.00 H new ATOM 126 N CYS A 9 -4.921 -0.670 -2.521 1.00 0.00 N ATOM 127 CA CYS A 9 -4.462 -0.370 -3.869 1.00 0.00 C ATOM 128 C CYS A 9 -3.607 -1.487 -4.447 1.00 0.00 C ATOM 129 O CYS A 9 -3.867 -1.964 -5.555 1.00 0.00 O ATOM 130 CB CYS A 9 -3.687 0.955 -3.872 1.00 0.00 C ATOM 131 SG CYS A 9 -4.769 2.421 -4.005 1.00 0.00 S ATOM 0 H CYS A 9 -4.169 -0.838 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.342 -0.279 -4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.099 1.027 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.983 0.955 -4.704 1.00 0.00 H new ATOM 136 N TYR A 10 -2.593 -1.903 -3.683 1.00 0.00 N ATOM 137 CA TYR A 10 -1.652 -2.951 -4.112 1.00 0.00 C ATOM 138 C TYR A 10 -0.815 -3.475 -2.942 1.00 0.00 C ATOM 139 O TYR A 10 -0.915 -2.971 -1.820 1.00 0.00 O ATOM 140 CB TYR A 10 -0.706 -2.388 -5.186 1.00 0.00 C ATOM 141 CG TYR A 10 -0.924 -2.957 -6.571 1.00 0.00 C ATOM 142 CD1 TYR A 10 -0.385 -4.187 -6.931 1.00 0.00 C ATOM 143 CD2 TYR A 10 -1.661 -2.261 -7.520 1.00 0.00 C ATOM 144 CE1 TYR A 10 -0.579 -4.708 -8.197 1.00 0.00 C ATOM 145 CE2 TYR A 10 -1.859 -2.776 -8.787 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.316 -3.997 -9.120 1.00 0.00 C ATOM 147 OH TYR A 10 -1.511 -4.512 -10.382 1.00 0.00 O ATOM 0 H TYR A 10 -2.399 -1.528 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.239 -3.777 -4.513 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.827 -1.306 -5.228 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.323 -2.582 -4.884 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.195 -4.745 -6.210 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.086 -1.302 -7.264 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.156 -5.666 -8.461 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.437 -2.223 -9.513 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.052 -3.888 -10.910 1.00 0.00 H new ATOM 157 N LEU A 11 -0.006 -4.511 -3.216 1.00 0.00 N ATOM 158 CA LEU A 11 0.882 -5.096 -2.218 1.00 0.00 C ATOM 159 C LEU A 11 2.287 -5.213 -2.794 1.00 0.00 C ATOM 160 O LEU A 11 2.527 -5.992 -3.724 1.00 0.00 O ATOM 161 CB LEU A 11 0.352 -6.462 -1.769 1.00 0.00 C ATOM 162 CG LEU A 11 -1.086 -6.449 -1.243 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.696 -7.831 -1.357 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.135 -5.948 0.195 1.00 0.00 C ATOM 0 H LEU A 11 0.046 -4.959 -4.131 1.00 0.00 H new ATOM 0 HA LEU A 11 0.919 -4.450 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.411 -7.153 -2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.006 -6.852 -0.989 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.672 -5.761 -1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.719 -7.810 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.701 -8.141 -2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.108 -8.538 -0.771 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.167 -5.948 0.545 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.536 -6.602 0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.736 -4.935 0.241 1.00 0.00 H new ATOM 176 N ASP A 12 3.208 -4.417 -2.243 1.00 0.00 N ATOM 177 CA ASP A 12 4.593 -4.392 -2.724 1.00 0.00 C ATOM 178 C ASP A 12 5.476 -5.485 -2.088 1.00 0.00 C ATOM 179 O ASP A 12 5.788 -6.481 -2.747 1.00 0.00 O ATOM 180 CB ASP A 12 5.191 -2.998 -2.503 1.00 0.00 C ATOM 181 CG ASP A 12 6.250 -2.643 -3.533 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.884 -2.117 -4.604 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.445 -2.890 -3.265 1.00 0.00 O ATOM 0 H ASP A 12 3.021 -3.783 -1.466 1.00 0.00 H new ATOM 0 HA ASP A 12 4.571 -4.614 -3.791 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.394 -2.256 -2.537 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.629 -2.949 -1.506 1.00 0.00 H new ATOM 188 N GLU A 13 5.871 -5.299 -0.819 1.00 0.00 N ATOM 189 CA GLU A 13 6.737 -6.255 -0.131 1.00 0.00 C ATOM 190 C GLU A 13 6.071 -6.817 1.121 1.00 0.00 C ATOM 191 O GLU A 13 5.761 -8.010 1.188 1.00 0.00 O ATOM 192 CB GLU A 13 8.078 -5.592 0.210 1.00 0.00 C ATOM 193 CG GLU A 13 9.269 -6.503 -0.004 1.00 0.00 C ATOM 194 CD GLU A 13 10.583 -5.849 0.380 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.992 -5.982 1.553 1.00 0.00 O ATOM 196 OE2 GLU A 13 11.203 -5.204 -0.492 1.00 0.00 O ATOM 0 H GLU A 13 5.602 -4.494 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 13 6.918 -7.095 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.199 -4.698 -0.401 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.060 -5.267 1.250 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.136 -7.412 0.582 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.309 -6.802 -1.051 1.00 0.00 H new ATOM 203 N TYR A 14 5.857 -5.942 2.104 1.00 0.00 N ATOM 204 CA TYR A 14 5.220 -6.314 3.374 1.00 0.00 C ATOM 205 C TYR A 14 3.698 -6.328 3.239 1.00 0.00 C ATOM 206 O TYR A 14 3.002 -6.978 4.025 1.00 0.00 O ATOM 207 CB TYR A 14 5.636 -5.348 4.487 1.00 0.00 C ATOM 208 CG TYR A 14 7.088 -5.474 4.896 1.00 0.00 C ATOM 209 CD1 TYR A 14 8.078 -4.739 4.254 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.468 -6.331 5.922 1.00 0.00 C ATOM 211 CE1 TYR A 14 9.405 -4.853 4.624 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.792 -6.449 6.298 1.00 0.00 C ATOM 213 CZ TYR A 14 9.756 -5.710 5.646 1.00 0.00 C ATOM 214 OH TYR A 14 11.075 -5.827 6.018 1.00 0.00 O ATOM 0 H TYR A 14 6.118 -4.958 2.046 1.00 0.00 H new ATOM 0 HA TYR A 14 5.554 -7.319 3.634 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.449 -4.326 4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.006 -5.521 5.360 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.806 -4.068 3.453 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.716 -6.914 6.433 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.162 -4.274 4.116 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.071 -7.117 7.099 1.00 0.00 H new ATOM 0 HH TYR A 14 11.152 -6.471 6.753 1.00 0.00 H new ATOM 224 N GLY A 15 3.203 -5.604 2.232 1.00 0.00 N ATOM 225 CA GLY A 15 1.776 -5.535 1.975 1.00 0.00 C ATOM 226 C GLY A 15 1.186 -4.171 2.264 1.00 0.00 C ATOM 227 O GLY A 15 0.009 -4.070 2.622 1.00 0.00 O ATOM 0 H GLY A 15 3.775 -5.060 1.586 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.588 -5.792 0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.267 -6.281 2.585 1.00 0.00 H new ATOM 231 N CYS A 16 2.002 -3.121 2.111 1.00 0.00 N ATOM 232 CA CYS A 16 1.554 -1.753 2.349 1.00 0.00 C ATOM 233 C CYS A 16 2.070 -0.809 1.270 1.00 0.00 C ATOM 234 O CYS A 16 3.271 -0.752 0.993 1.00 0.00 O ATOM 235 CB CYS A 16 1.997 -1.258 3.732 1.00 0.00 C ATOM 236 SG CYS A 16 1.077 0.201 4.329 1.00 0.00 S ATOM 0 H CYS A 16 2.977 -3.198 1.823 1.00 0.00 H new ATOM 0 HA CYS A 16 0.465 -1.758 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.879 -2.068 4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.059 -1.015 3.697 1.00 0.00 H new ATOM 241 N ILE A 17 1.132 -0.081 0.667 1.00 0.00 N ATOM 242 CA ILE A 17 1.424 0.895 -0.381 1.00 0.00 C ATOM 243 C ILE A 17 0.556 2.163 -0.152 1.00 0.00 C ATOM 244 O ILE A 17 0.271 2.517 0.996 1.00 0.00 O ATOM 245 CB ILE A 17 1.218 0.246 -1.806 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.839 1.124 -2.919 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.263 -0.054 -2.098 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.856 0.469 -4.289 1.00 0.00 C ATOM 0 H ILE A 17 0.140 -0.153 0.894 1.00 0.00 H new ATOM 0 HA ILE A 17 2.468 1.203 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 17 1.743 -0.709 -1.798 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.282 2.059 -2.982 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.861 1.380 -2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.356 -0.499 -3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.648 -0.748 -1.351 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.836 0.873 -2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.307 1.149 -5.012 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.438 -0.452 -4.245 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.835 0.239 -4.595 1.00 0.00 H new ATOM 260 N ARG A 18 0.148 2.831 -1.242 1.00 0.00 N ATOM 261 CA ARG A 18 -0.680 4.042 -1.200 1.00 0.00 C ATOM 262 C ARG A 18 -2.040 3.788 -0.525 1.00 0.00 C ATOM 263 O ARG A 18 -2.713 4.730 -0.099 1.00 0.00 O ATOM 264 CB ARG A 18 -0.900 4.525 -2.642 1.00 0.00 C ATOM 265 CG ARG A 18 -1.360 5.975 -2.767 1.00 0.00 C ATOM 266 CD ARG A 18 -1.967 6.258 -4.137 1.00 0.00 C ATOM 267 NE ARG A 18 -3.237 5.543 -4.345 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.223 5.959 -5.153 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.114 7.090 -5.849 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.327 5.233 -5.266 1.00 0.00 N ATOM 0 H ARG A 18 0.388 2.540 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.163 4.798 -0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.030 4.404 -3.197 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.640 3.881 -3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.095 6.192 -1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.514 6.641 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.135 7.330 -4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.258 5.968 -4.913 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.377 4.669 -3.838 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.269 7.656 -5.773 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.875 7.389 -6.458 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.422 4.364 -4.740 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.081 5.543 -5.879 1.00 0.00 H new ATOM 284 N CYS A 19 -2.421 2.506 -0.438 1.00 0.00 N ATOM 285 CA CYS A 19 -3.697 2.097 0.144 1.00 0.00 C ATOM 286 C CYS A 19 -3.551 0.740 0.851 1.00 0.00 C ATOM 287 O CYS A 19 -3.374 0.693 2.069 1.00 0.00 O ATOM 288 CB CYS A 19 -4.787 2.055 -0.946 1.00 0.00 C ATOM 289 SG CYS A 19 -4.646 3.372 -2.207 1.00 0.00 S ATOM 0 H CYS A 19 -1.851 1.728 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.001 2.828 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.748 1.086 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.764 2.129 -0.469 1.00 0.00 H new ATOM 294 N CYS A 20 -3.635 -0.359 0.081 1.00 0.00 N ATOM 295 CA CYS A 20 -3.485 -1.728 0.620 1.00 0.00 C ATOM 296 C CYS A 20 -2.089 -1.964 1.202 1.00 0.00 C ATOM 297 O CYS A 20 -2.005 -2.395 2.371 1.00 0.00 O ATOM 298 CB CYS A 20 -3.768 -2.791 -0.454 1.00 0.00 C ATOM 299 SG CYS A 20 -4.999 -4.043 0.056 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.096 -1.710 0.488 1.00 0.00 O ATOM 0 H CYS A 20 -3.807 -0.328 -0.924 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.219 -1.822 1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.120 -2.296 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.835 -3.294 -0.709 1.00 0.00 H new