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+ -129:sc= 1.34 (180deg=-0.0907) 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 7.432 1.837 -1.794 1.00 0.00 N ATOM 2 CA TYR A 1 5.949 1.944 -1.866 1.00 0.00 C ATOM 3 C TYR A 1 5.453 3.198 -1.123 1.00 0.00 C ATOM 4 O TYR A 1 5.691 4.320 -1.581 1.00 0.00 O ATOM 5 CB TYR A 1 5.267 0.656 -1.323 1.00 0.00 C ATOM 6 CG TYR A 1 6.012 -0.040 -0.192 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.691 0.205 1.139 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.038 -0.939 -0.461 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.371 -0.423 2.166 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.720 -1.572 0.560 1.00 0.00 C ATOM 11 CZ TYR A 1 7.383 -1.310 1.870 1.00 0.00 C ATOM 12 OH TYR A 1 8.062 -1.938 2.890 1.00 0.00 O ATOM 0 H1 TYR A 1 7.817 1.696 -2.750 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.824 2.711 -1.389 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.693 1.029 -1.193 1.00 0.00 H new ATOM 0 HA TYR A 1 5.668 2.046 -2.914 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.266 0.912 -0.975 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.147 -0.048 -2.146 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.897 0.898 1.374 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.307 -1.146 -1.486 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.110 -0.220 3.194 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.513 -2.269 0.333 1.00 0.00 H new ATOM 0 HH TYR A 1 8.744 -2.532 2.512 1.00 0.00 H new ATOM 24 N GLU A 2 4.770 3.004 0.017 1.00 0.00 N ATOM 25 CA GLU A 2 4.237 4.108 0.820 1.00 0.00 C ATOM 26 C GLU A 2 4.428 3.815 2.320 1.00 0.00 C ATOM 27 O GLU A 2 5.172 2.899 2.687 1.00 0.00 O ATOM 28 CB GLU A 2 2.746 4.325 0.480 1.00 0.00 C ATOM 29 CG GLU A 2 2.272 5.773 0.595 1.00 0.00 C ATOM 30 CD GLU A 2 2.690 6.631 -0.587 1.00 0.00 C ATOM 31 OE1 GLU A 2 3.820 7.164 -0.564 1.00 0.00 O ATOM 32 OE2 GLU A 2 1.888 6.769 -1.534 1.00 0.00 O ATOM 0 H GLU A 2 4.574 2.081 0.403 1.00 0.00 H new ATOM 0 HA GLU A 2 4.781 5.023 0.586 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.564 3.977 -0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.142 3.705 1.142 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.186 5.788 0.681 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.671 6.208 1.511 1.00 0.00 H new ATOM 39 N THR A 3 3.756 4.598 3.175 1.00 0.00 N ATOM 40 CA THR A 3 3.846 4.437 4.629 1.00 0.00 C ATOM 41 C THR A 3 2.489 4.614 5.299 1.00 0.00 C ATOM 42 O THR A 3 2.180 3.943 6.287 1.00 0.00 O ATOM 43 CB THR A 3 4.827 5.451 5.248 1.00 0.00 C ATOM 44 OG1 THR A 3 4.707 6.722 4.592 1.00 0.00 O ATOM 45 CG2 THR A 3 6.266 4.954 5.141 1.00 0.00 C ATOM 0 H THR A 3 3.140 5.355 2.879 1.00 0.00 H new ATOM 0 HA THR A 3 4.207 3.423 4.802 1.00 0.00 H new ATOM 0 HB THR A 3 4.574 5.563 6.302 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.334 7.359 4.995 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.938 5.688 5.585 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.364 4.006 5.670 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.525 4.813 4.092 1.00 0.00 H new ATOM 53 N GLY A 4 1.692 5.525 4.741 1.00 0.00 N ATOM 54 CA GLY A 4 0.358 5.827 5.260 1.00 0.00 C ATOM 55 C GLY A 4 -0.633 4.677 5.144 1.00 0.00 C ATOM 56 O GLY A 4 -1.260 4.301 6.139 1.00 0.00 O ATOM 0 H GLY A 4 1.951 6.072 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.445 6.113 6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.040 6.690 4.726 1.00 0.00 H new ATOM 60 N CYS A 5 -0.775 4.109 3.923 1.00 0.00 N ATOM 61 CA CYS A 5 -1.708 2.993 3.647 1.00 0.00 C ATOM 62 C CYS A 5 -3.154 3.373 4.013 1.00 0.00 C ATOM 63 O CYS A 5 -3.541 3.354 5.187 1.00 0.00 O ATOM 64 CB CYS A 5 -1.278 1.703 4.381 1.00 0.00 C ATOM 65 SG CYS A 5 0.406 1.133 3.969 1.00 0.00 S ATOM 0 H CYS A 5 -0.247 4.411 3.104 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.671 2.795 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.339 1.873 5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.986 0.910 4.143 1.00 0.00 H new ATOM 70 N LYS A 6 -3.935 3.736 2.986 1.00 0.00 N ATOM 71 CA LYS A 6 -5.337 4.143 3.157 1.00 0.00 C ATOM 72 C LYS A 6 -6.266 2.928 3.343 1.00 0.00 C ATOM 73 O LYS A 6 -6.619 2.581 4.473 1.00 0.00 O ATOM 74 CB LYS A 6 -5.769 5.010 1.958 1.00 0.00 C ATOM 75 CG LYS A 6 -6.864 6.019 2.283 1.00 0.00 C ATOM 76 CD LYS A 6 -7.244 6.840 1.062 1.00 0.00 C ATOM 77 CE LYS A 6 -8.335 7.848 1.387 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.715 8.658 0.196 1.00 0.00 N ATOM 0 H LYS A 6 -3.615 3.756 2.018 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.420 4.736 4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.899 5.544 1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.117 4.357 1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.743 5.495 2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.524 6.683 3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.365 7.363 0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.585 6.176 0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.213 7.324 1.765 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.992 8.510 2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.461 9.333 0.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.883 9.178 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.066 8.029 -0.554 1.00 0.00 H new ATOM 92 N ARG A 7 -6.648 2.299 2.231 1.00 0.00 N ATOM 93 CA ARG A 7 -7.522 1.118 2.247 1.00 0.00 C ATOM 94 C ARG A 7 -6.783 -0.073 1.631 1.00 0.00 C ATOM 95 O ARG A 7 -6.178 -0.868 2.356 1.00 0.00 O ATOM 96 CB ARG A 7 -8.884 1.395 1.545 1.00 0.00 C ATOM 97 CG ARG A 7 -8.811 2.288 0.302 1.00 0.00 C ATOM 98 CD ARG A 7 -10.188 2.533 -0.298 1.00 0.00 C ATOM 99 NE ARG A 7 -10.714 1.349 -0.992 1.00 0.00 N ATOM 100 CZ ARG A 7 -11.955 1.242 -1.487 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.829 2.242 -1.379 1.00 0.00 N ATOM 102 NH2 ARG A 7 -12.322 0.123 -2.096 1.00 0.00 N ATOM 0 H ARG A 7 -6.363 2.590 1.296 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.765 0.874 3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.328 0.441 1.261 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.558 1.858 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.354 3.242 0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.167 1.822 -0.444 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.879 2.825 0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.134 3.367 -0.998 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.089 0.551 -1.105 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.558 3.108 -0.913 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.769 2.141 -1.762 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.662 -0.649 -2.185 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.265 0.034 -2.475 1.00 0.00 H new ATOM 116 N CYS A 8 -6.835 -0.190 0.300 1.00 0.00 N ATOM 117 CA CYS A 8 -6.126 -1.246 -0.430 1.00 0.00 C ATOM 118 C CYS A 8 -6.012 -0.910 -1.908 1.00 0.00 C ATOM 119 O CYS A 8 -7.020 -0.747 -2.605 1.00 0.00 O ATOM 120 CB CYS A 8 -6.758 -2.632 -0.256 1.00 0.00 C ATOM 121 SG CYS A 8 -5.630 -3.989 -0.717 1.00 0.00 S ATOM 0 H CYS A 8 -7.367 0.441 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.129 -1.291 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.065 -2.758 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.660 -2.693 -0.865 1.00 0.00 H new ATOM 126 N CYS A 9 -4.763 -0.800 -2.366 1.00 0.00 N ATOM 127 CA CYS A 9 -4.464 -0.478 -3.756 1.00 0.00 C ATOM 128 C CYS A 9 -3.669 -1.585 -4.428 1.00 0.00 C ATOM 129 O CYS A 9 -4.044 -2.069 -5.500 1.00 0.00 O ATOM 130 CB CYS A 9 -3.700 0.850 -3.835 1.00 0.00 C ATOM 131 SG CYS A 9 -4.787 2.294 -4.096 1.00 0.00 S ATOM 0 H CYS A 9 -3.936 -0.932 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.410 -0.381 -4.289 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.135 0.991 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.976 0.797 -4.648 1.00 0.00 H new ATOM 136 N TYR A 10 -2.570 -1.977 -3.781 1.00 0.00 N ATOM 137 CA TYR A 10 -1.669 -3.014 -4.297 1.00 0.00 C ATOM 138 C TYR A 10 -0.789 -3.584 -3.178 1.00 0.00 C ATOM 139 O TYR A 10 -0.865 -3.134 -2.031 1.00 0.00 O ATOM 140 CB TYR A 10 -0.786 -2.417 -5.399 1.00 0.00 C ATOM 141 CG TYR A 10 -1.035 -3.003 -6.770 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.959 -2.429 -7.633 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.346 -4.130 -7.201 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.190 -2.960 -8.888 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.571 -4.667 -8.454 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.494 -4.080 -9.293 1.00 0.00 C ATOM 147 OH TYR A 10 -1.720 -4.612 -10.542 1.00 0.00 O ATOM 0 H TYR A 10 -2.278 -1.586 -2.885 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.270 -3.827 -4.704 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.951 -1.340 -5.440 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.260 -2.569 -5.134 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.506 -1.553 -7.318 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.377 -4.594 -6.546 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.911 -2.501 -9.548 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.026 -5.543 -8.775 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.149 -5.398 -10.671 1.00 0.00 H new ATOM 157 N LEU A 11 0.030 -4.589 -3.517 1.00 0.00 N ATOM 158 CA LEU A 11 0.936 -5.208 -2.557 1.00 0.00 C ATOM 159 C LEU A 11 2.362 -5.178 -3.092 1.00 0.00 C ATOM 160 O LEU A 11 2.678 -5.835 -4.092 1.00 0.00 O ATOM 161 CB LEU A 11 0.487 -6.644 -2.261 1.00 0.00 C ATOM 162 CG LEU A 11 -0.990 -6.790 -1.883 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.488 -8.180 -2.227 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.209 -6.481 -0.407 1.00 0.00 C ATOM 0 H LEU A 11 0.079 -4.988 -4.455 1.00 0.00 H new ATOM 0 HA LEU A 11 0.911 -4.645 -1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.686 -7.260 -3.138 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.096 -7.040 -1.449 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.565 -6.067 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.539 -8.268 -1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.377 -8.352 -3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.906 -8.921 -1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.266 -6.592 -0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.623 -7.171 0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.895 -5.458 -0.199 1.00 0.00 H new ATOM 176 N ASP A 12 3.215 -4.396 -2.425 1.00 0.00 N ATOM 177 CA ASP A 12 4.612 -4.242 -2.841 1.00 0.00 C ATOM 178 C ASP A 12 5.534 -5.316 -2.228 1.00 0.00 C ATOM 179 O ASP A 12 6.005 -6.202 -2.947 1.00 0.00 O ATOM 180 CB ASP A 12 5.103 -2.827 -2.501 1.00 0.00 C ATOM 181 CG ASP A 12 6.231 -2.361 -3.407 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.934 -1.756 -4.459 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.407 -2.599 -3.061 1.00 0.00 O ATOM 0 H ASP A 12 2.963 -3.860 -1.595 1.00 0.00 H new ATOM 0 HA ASP A 12 4.655 -4.385 -3.921 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.269 -2.130 -2.579 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.442 -2.804 -1.465 1.00 0.00 H new ATOM 188 N GLU A 13 5.785 -5.235 -0.911 1.00 0.00 N ATOM 189 CA GLU A 13 6.668 -6.185 -0.235 1.00 0.00 C ATOM 190 C GLU A 13 5.944 -6.940 0.880 1.00 0.00 C ATOM 191 O GLU A 13 5.752 -8.156 0.793 1.00 0.00 O ATOM 192 CB GLU A 13 7.901 -5.453 0.310 1.00 0.00 C ATOM 193 CG GLU A 13 9.189 -6.234 0.138 1.00 0.00 C ATOM 194 CD GLU A 13 10.388 -5.525 0.737 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.678 -5.756 1.929 1.00 0.00 O ATOM 196 OE2 GLU A 13 11.036 -4.742 0.013 1.00 0.00 O ATOM 0 H GLU A 13 5.388 -4.522 -0.299 1.00 0.00 H new ATOM 0 HA GLU A 13 6.989 -6.928 -0.965 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.997 -4.492 -0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.751 -5.242 1.369 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.080 -7.213 0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.366 -6.405 -0.924 1.00 0.00 H new ATOM 203 N TYR A 14 5.552 -6.203 1.919 1.00 0.00 N ATOM 204 CA TYR A 14 4.847 -6.773 3.076 1.00 0.00 C ATOM 205 C TYR A 14 3.335 -6.782 2.858 1.00 0.00 C ATOM 206 O TYR A 14 2.616 -7.569 3.482 1.00 0.00 O ATOM 207 CB TYR A 14 5.184 -5.989 4.347 1.00 0.00 C ATOM 208 CG TYR A 14 6.615 -6.160 4.811 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.616 -5.306 4.367 1.00 0.00 C ATOM 210 CD2 TYR A 14 6.961 -7.176 5.693 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.924 -5.459 4.789 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.266 -7.336 6.119 1.00 0.00 C ATOM 213 CZ TYR A 14 9.243 -6.475 5.665 1.00 0.00 C ATOM 214 OH TYR A 14 10.543 -6.632 6.087 1.00 0.00 O ATOM 0 H TYR A 14 5.711 -5.198 1.986 1.00 0.00 H new ATOM 0 HA TYR A 14 5.181 -7.804 3.191 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.993 -4.930 4.171 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.513 -6.305 5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.369 -4.509 3.681 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.198 -7.851 6.051 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.691 -4.787 4.435 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.519 -8.131 6.804 1.00 0.00 H new ATOM 0 HH TYR A 14 10.598 -7.393 6.702 1.00 0.00 H new ATOM 224 N GLY A 15 2.871 -5.902 1.969 1.00 0.00 N ATOM 225 CA GLY A 15 1.455 -5.806 1.659 1.00 0.00 C ATOM 226 C GLY A 15 0.871 -4.436 1.944 1.00 0.00 C ATOM 227 O GLY A 15 -0.341 -4.307 2.134 1.00 0.00 O ATOM 0 H GLY A 15 3.460 -5.248 1.454 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.303 -6.046 0.607 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.912 -6.553 2.238 1.00 0.00 H new ATOM 231 N CYS A 16 1.734 -3.416 1.974 1.00 0.00 N ATOM 232 CA CYS A 16 1.306 -2.045 2.227 1.00 0.00 C ATOM 233 C CYS A 16 1.856 -1.108 1.160 1.00 0.00 C ATOM 234 O CYS A 16 3.061 -1.090 0.900 1.00 0.00 O ATOM 235 CB CYS A 16 1.755 -1.581 3.616 1.00 0.00 C ATOM 236 SG CYS A 16 0.433 -0.798 4.602 1.00 0.00 S ATOM 0 H CYS A 16 2.738 -3.519 1.825 1.00 0.00 H new ATOM 0 HA CYS A 16 0.217 -2.020 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.145 -2.438 4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.577 -0.874 3.503 1.00 0.00 H new ATOM 241 N ILE A 17 0.952 -0.349 0.541 1.00 0.00 N ATOM 242 CA ILE A 17 1.313 0.611 -0.498 1.00 0.00 C ATOM 243 C ILE A 17 0.504 1.927 -0.321 1.00 0.00 C ATOM 244 O ILE A 17 0.209 2.328 0.808 1.00 0.00 O ATOM 245 CB ILE A 17 1.145 -0.030 -1.926 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.961 0.784 -2.970 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.340 -0.183 -2.320 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.800 0.340 -4.415 1.00 0.00 C ATOM 0 H ILE A 17 -0.047 -0.383 0.746 1.00 0.00 H new ATOM 0 HA ILE A 17 2.366 0.874 -0.400 1.00 0.00 H new ATOM 0 HB ILE A 17 1.547 -1.043 -1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.671 1.832 -2.895 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.017 0.726 -2.706 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.409 -0.629 -3.312 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.844 -0.825 -1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.817 0.797 -2.329 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.410 0.972 -5.060 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.120 -0.697 -4.515 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.754 0.426 -4.708 1.00 0.00 H new ATOM 260 N ARG A 18 0.158 2.574 -1.445 1.00 0.00 N ATOM 261 CA ARG A 18 -0.596 3.832 -1.485 1.00 0.00 C ATOM 262 C ARG A 18 -1.970 3.743 -0.806 1.00 0.00 C ATOM 263 O ARG A 18 -2.587 4.772 -0.515 1.00 0.00 O ATOM 264 CB ARG A 18 -0.782 4.225 -2.951 1.00 0.00 C ATOM 265 CG ARG A 18 0.404 4.972 -3.542 1.00 0.00 C ATOM 266 CD ARG A 18 0.305 5.080 -5.058 1.00 0.00 C ATOM 267 NE ARG A 18 0.512 3.786 -5.724 1.00 0.00 N ATOM 268 CZ ARG A 18 0.865 3.636 -7.010 1.00 0.00 C ATOM 269 NH1 ARG A 18 1.057 4.691 -7.799 1.00 0.00 N ATOM 270 NH2 ARG A 18 1.025 2.417 -7.506 1.00 0.00 N ATOM 0 H ARG A 18 0.402 2.226 -2.372 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.026 4.578 -0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.962 3.325 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.672 4.847 -3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.457 5.971 -3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.327 4.459 -3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.675 5.473 -5.329 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.045 5.794 -5.418 1.00 0.00 H new ATOM 0 HE ARG A 18 0.378 2.941 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.936 5.634 -7.429 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.325 4.557 -8.774 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.880 1.601 -6.911 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.293 2.295 -8.483 1.00 0.00 H new ATOM 284 N CYS A 19 -2.439 2.510 -0.559 1.00 0.00 N ATOM 285 CA CYS A 19 -3.746 2.280 0.058 1.00 0.00 C ATOM 286 C CYS A 19 -3.729 1.052 0.965 1.00 0.00 C ATOM 287 O CYS A 19 -4.137 1.128 2.126 1.00 0.00 O ATOM 288 CB CYS A 19 -4.827 2.128 -1.023 1.00 0.00 C ATOM 289 SG CYS A 19 -4.710 3.363 -2.364 1.00 0.00 S ATOM 0 H CYS A 19 -1.927 1.656 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.979 3.147 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.758 1.130 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.808 2.206 -0.555 1.00 0.00 H new ATOM 294 N CYS A 20 -3.235 -0.072 0.431 1.00 0.00 N ATOM 295 CA CYS A 20 -3.170 -1.338 1.179 1.00 0.00 C ATOM 296 C CYS A 20 -1.991 -1.358 2.158 1.00 0.00 C ATOM 297 O CYS A 20 -1.885 -2.326 2.943 1.00 0.00 O ATOM 298 CB CYS A 20 -3.084 -2.538 0.222 1.00 0.00 C ATOM 299 SG CYS A 20 -4.165 -3.936 0.698 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.196 -0.398 2.143 1.00 0.00 O ATOM 0 H CYS A 20 -2.872 -0.132 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.090 -1.416 1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.350 -2.210 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.052 -2.886 0.181 1.00 0.00 H new TER 305 CYS A 20