USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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 LYS N :NH3+ 160:sc= -1.59! (180deg=-1.63!) USER MOD Single : A 1 LYS NZ :NH3+ -151:sc= -0.358 (180deg=-1.59!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 108:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.023 3.196 5.567 1.00 0.00 N ATOM 2 CA LYS A 1 0.061 2.734 6.472 1.00 0.00 C ATOM 3 C LYS A 1 -0.417 1.597 7.370 1.00 0.00 C ATOM 4 O LYS A 1 -0.821 1.822 8.511 1.00 0.00 O ATOM 5 CB LYS A 1 0.525 3.920 7.321 1.00 0.00 C ATOM 6 CG LYS A 1 1.625 3.568 8.310 1.00 0.00 C ATOM 7 CD LYS A 1 2.819 2.932 7.616 1.00 0.00 C ATOM 8 CE LYS A 1 2.817 1.421 7.778 1.00 0.00 C ATOM 9 NZ LYS A 1 2.651 1.014 9.200 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.803 4.152 5.222 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.101 2.546 4.759 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.924 3.214 6.086 1.00 0.00 H new ATOM 0 HA LYS A 1 0.889 2.353 5.874 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.881 4.711 6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.329 4.321 7.868 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.945 4.468 8.834 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.233 2.883 9.062 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.803 3.185 6.556 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.741 3.342 8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.011 0.993 7.182 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.751 1.013 7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.122 0.100 9.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.077 1.733 9.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.638 0.924 9.419 1.00 0.00 H new ATOM 25 N TRP A 2 -0.365 0.376 6.848 1.00 0.00 N ATOM 26 CA TRP A 2 -0.791 -0.797 7.604 1.00 0.00 C ATOM 27 C TRP A 2 -0.280 -2.080 6.961 1.00 0.00 C ATOM 28 O TRP A 2 0.197 -2.985 7.645 1.00 0.00 O ATOM 29 CB TRP A 2 -2.316 -0.836 7.715 1.00 0.00 C ATOM 30 CG TRP A 2 -3.003 -0.971 6.392 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.984 -0.073 5.363 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.813 -2.066 5.954 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.732 -0.545 4.312 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.251 -1.767 4.651 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.209 -3.273 6.538 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -5.067 -2.630 3.924 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -5.017 -4.129 5.815 1.00 0.00 C ATOM 38 CH2 TRP A 2 -5.438 -3.804 4.519 1.00 0.00 C ATOM 0 H TRP A 2 -0.032 0.173 5.905 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.365 -0.723 8.605 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.606 -1.670 8.354 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.661 0.075 8.204 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.458 0.870 5.374 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.877 -0.064 3.424 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.889 -3.532 7.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.395 -2.381 2.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.329 -5.064 6.256 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.068 -4.495 3.979 1.00 0.00 H new ATOM 49 N CYS A 3 -0.382 -2.143 5.644 1.00 0.00 N ATOM 50 CA CYS A 3 0.071 -3.309 4.894 1.00 0.00 C ATOM 51 C CYS A 3 0.887 -2.890 3.674 1.00 0.00 C ATOM 52 O CYS A 3 2.118 -2.936 3.696 1.00 0.00 O ATOM 53 CB CYS A 3 -1.122 -4.169 4.460 1.00 0.00 C ATOM 54 SG CYS A 3 -0.689 -5.560 3.357 1.00 0.00 S ATOM 0 H CYS A 3 -0.776 -1.399 5.068 1.00 0.00 H new ATOM 0 HA CYS A 3 0.710 -3.901 5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.611 -4.566 5.350 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.848 -3.533 3.954 1.00 0.00 H new ATOM 59 N PHE A 4 0.198 -2.489 2.610 1.00 0.00 N ATOM 60 CA PHE A 4 0.869 -2.071 1.386 1.00 0.00 C ATOM 61 C PHE A 4 0.088 -0.974 0.674 1.00 0.00 C ATOM 62 O PHE A 4 0.652 0.048 0.284 1.00 0.00 O ATOM 63 CB PHE A 4 1.078 -3.279 0.461 1.00 0.00 C ATOM 64 CG PHE A 4 -0.070 -3.556 -0.473 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.218 -2.823 -1.641 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.996 -4.544 -0.183 1.00 0.00 C ATOM 67 CE1 PHE A 4 -1.270 -3.073 -2.502 1.00 0.00 C ATOM 68 CE2 PHE A 4 -2.051 -4.797 -1.040 1.00 0.00 C ATOM 69 CZ PHE A 4 -2.187 -4.062 -2.201 1.00 0.00 C ATOM 0 H PHE A 4 -0.820 -2.445 2.571 1.00 0.00 H new ATOM 0 HA PHE A 4 1.843 -1.660 1.653 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.979 -3.117 -0.130 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.253 -4.164 1.073 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.496 -2.049 -1.880 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.893 -5.123 0.723 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.375 -2.496 -3.409 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.768 -5.569 -0.802 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.009 -4.260 -2.873 1.00 0.00 H new ATOM 79 N ARG A 5 -1.210 -1.210 0.512 1.00 0.00 N ATOM 80 CA ARG A 5 -2.124 -0.272 -0.157 1.00 0.00 C ATOM 81 C ARG A 5 -1.396 0.934 -0.744 1.00 0.00 C ATOM 82 O ARG A 5 -1.228 1.956 -0.076 1.00 0.00 O ATOM 83 CB ARG A 5 -3.202 0.197 0.820 1.00 0.00 C ATOM 84 CG ARG A 5 -4.414 -0.720 0.869 1.00 0.00 C ATOM 85 CD ARG A 5 -5.441 -0.349 -0.190 1.00 0.00 C ATOM 86 NE ARG A 5 -5.921 -1.520 -0.921 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.620 -2.508 -0.364 1.00 0.00 C ATOM 88 NH1 ARG A 5 -6.923 -2.469 0.928 1.00 0.00 N ATOM 89 NH2 ARG A 5 -7.017 -3.537 -1.100 1.00 0.00 N ATOM 0 H ARG A 5 -1.667 -2.061 0.841 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.584 -0.809 -0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.770 0.270 1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.525 1.199 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.096 -1.752 0.722 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.873 -0.665 1.856 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.284 0.154 0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.000 0.360 -0.891 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.708 -1.585 -1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.620 -1.680 1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.458 -3.228 1.349 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.787 -3.572 -2.093 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.552 -4.293 -0.673 1.00 0.00 H new ATOM 103 N VAL A 6 -0.954 0.799 -1.992 1.00 0.00 N ATOM 104 CA VAL A 6 -0.232 1.871 -2.673 1.00 0.00 C ATOM 105 C VAL A 6 -1.025 3.178 -2.655 1.00 0.00 C ATOM 106 O VAL A 6 -1.995 3.315 -1.912 1.00 0.00 O ATOM 107 CB VAL A 6 0.134 1.516 -4.140 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.643 1.568 -4.334 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.414 0.155 -4.552 1.00 0.00 C ATOM 0 H VAL A 6 -1.083 -0.043 -2.553 1.00 0.00 H new ATOM 0 HA VAL A 6 0.696 1.999 -2.116 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.333 2.260 -4.785 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.886 1.317 -5.367 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.004 2.572 -4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.121 0.852 -3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.134 -0.052 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.000 -0.616 -3.902 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.500 0.158 -4.464 1.00 0.00 H new ATOM 119 N CYS A 7 -0.575 4.136 -3.469 1.00 0.00 N ATOM 120 CA CYS A 7 -1.186 5.463 -3.570 1.00 0.00 C ATOM 121 C CYS A 7 -2.614 5.497 -3.041 1.00 0.00 C ATOM 122 O CYS A 7 -3.580 5.329 -3.786 1.00 0.00 O ATOM 123 CB CYS A 7 -1.132 5.946 -5.016 1.00 0.00 C ATOM 124 SG CYS A 7 0.561 6.003 -5.695 1.00 0.00 S ATOM 0 H CYS A 7 0.231 4.011 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.609 6.138 -2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.742 5.288 -5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.574 6.941 -5.076 1.00 0.00 H new ATOM 129 N TYR A 8 -2.722 5.727 -1.739 1.00 0.00 N ATOM 130 CA TYR A 8 -4.006 5.802 -1.066 1.00 0.00 C ATOM 131 C TYR A 8 -3.804 6.142 0.409 1.00 0.00 C ATOM 132 O TYR A 8 -3.833 7.312 0.780 1.00 0.00 O ATOM 133 CB TYR A 8 -4.778 4.487 -1.224 1.00 0.00 C ATOM 134 CG TYR A 8 -6.185 4.541 -0.671 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.441 4.242 0.662 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.257 4.892 -1.483 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.726 4.293 1.169 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.544 4.944 -0.984 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.773 4.643 0.342 1.00 0.00 C ATOM 140 OH TYR A 8 -10.055 4.696 0.843 1.00 0.00 O ATOM 0 H TYR A 8 -1.921 5.866 -1.123 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.597 6.594 -1.526 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.822 4.226 -2.281 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.229 3.691 -0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.624 3.966 1.312 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.081 5.128 -2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.909 4.060 2.208 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.366 5.219 -1.629 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.674 4.960 0.130 1.00 0.00 H new ATOM 150 N ARG A 9 -3.584 5.121 1.240 1.00 0.00 N ATOM 151 CA ARG A 9 -3.369 5.316 2.677 1.00 0.00 C ATOM 152 C ARG A 9 -2.340 6.413 2.951 1.00 0.00 C ATOM 153 O ARG A 9 -1.229 6.139 3.402 1.00 0.00 O ATOM 154 CB ARG A 9 -2.917 4.006 3.327 1.00 0.00 C ATOM 155 CG ARG A 9 -3.899 2.861 3.145 1.00 0.00 C ATOM 156 CD ARG A 9 -5.137 3.046 4.005 1.00 0.00 C ATOM 157 NE ARG A 9 -5.687 1.770 4.456 1.00 0.00 N ATOM 158 CZ ARG A 9 -6.442 0.978 3.700 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.745 1.327 2.456 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.897 -0.169 4.189 1.00 0.00 N ATOM 0 H ARG A 9 -3.550 4.146 0.941 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.318 5.629 3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.954 3.716 2.907 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.763 4.174 4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.190 2.793 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.413 1.920 3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.888 3.660 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.895 3.587 3.438 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.479 1.468 5.408 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.398 2.207 2.074 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.324 0.715 1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.668 -0.443 5.144 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.476 -0.777 3.609 1.00 0.00 H new ATOM 174 N GLY A 10 -2.722 7.655 2.676 1.00 0.00 N ATOM 175 CA GLY A 10 -1.835 8.782 2.896 1.00 0.00 C ATOM 176 C GLY A 10 -0.531 8.688 2.119 1.00 0.00 C ATOM 177 O GLY A 10 0.392 9.454 2.383 1.00 0.00 O ATOM 0 H GLY A 10 -3.638 7.903 2.302 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.351 9.700 2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.610 8.855 3.960 1.00 0.00 H new ATOM 181 N ILE A 11 -0.456 7.758 1.158 1.00 0.00 N ATOM 182 CA ILE A 11 0.757 7.581 0.337 1.00 0.00 C ATOM 183 C ILE A 11 0.712 6.269 -0.445 1.00 0.00 C ATOM 184 O ILE A 11 -0.270 5.529 -0.378 1.00 0.00 O ATOM 185 CB ILE A 11 2.065 7.588 1.174 1.00 0.00 C ATOM 186 CG1 ILE A 11 1.855 6.926 2.541 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.605 9.003 1.329 1.00 0.00 C ATOM 188 CD1 ILE A 11 1.251 5.540 2.458 1.00 0.00 C ATOM 0 H ILE A 11 -1.216 7.117 0.928 1.00 0.00 H new ATOM 0 HA ILE A 11 0.768 8.434 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 11 2.808 7.001 0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.813 6.865 3.057 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.207 7.560 3.146 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.521 8.980 1.919 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.817 9.421 0.345 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.864 9.622 1.834 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.132 5.134 3.463 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.277 5.596 1.971 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.909 4.891 1.880 1.00 0.00 H new ATOM 200 N CYS A 12 1.790 5.980 -1.180 1.00 0.00 N ATOM 201 CA CYS A 12 1.876 4.751 -1.963 1.00 0.00 C ATOM 202 C CYS A 12 2.836 3.755 -1.322 1.00 0.00 C ATOM 203 O CYS A 12 3.119 3.839 -0.128 1.00 0.00 O ATOM 204 CB CYS A 12 2.333 5.036 -3.403 1.00 0.00 C ATOM 205 SG CYS A 12 1.699 6.593 -4.117 1.00 0.00 S ATOM 0 H CYS A 12 2.612 6.581 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 12 0.875 4.320 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.423 5.060 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.020 4.208 -4.039 1.00 0.00 H new ATOM 210 N TYR A 13 3.325 2.822 -2.150 1.00 0.00 N ATOM 211 CA TYR A 13 4.266 1.771 -1.752 1.00 0.00 C ATOM 212 C TYR A 13 3.577 0.418 -1.687 1.00 0.00 C ATOM 213 O TYR A 13 2.370 0.332 -1.459 1.00 0.00 O ATOM 214 CB TYR A 13 4.967 2.089 -0.431 1.00 0.00 C ATOM 215 CG TYR A 13 4.396 1.386 0.786 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.030 1.379 1.043 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.232 0.726 1.678 1.00 0.00 C ATOM 218 CE1 TYR A 13 2.515 0.735 2.152 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.725 0.080 2.789 1.00 0.00 C ATOM 220 CZ TYR A 13 3.367 0.087 3.022 1.00 0.00 C ATOM 221 OH TYR A 13 2.860 -0.555 4.127 1.00 0.00 O ATOM 0 H TYR A 13 3.070 2.778 -3.137 1.00 0.00 H new ATOM 0 HA TYR A 13 5.037 1.729 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.020 1.824 -0.524 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.923 3.165 -0.264 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.360 1.885 0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.297 0.718 1.500 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.451 0.739 2.337 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.390 -0.428 3.472 1.00 0.00 H new ATOM 0 HH TYR A 13 2.922 -1.525 3.999 1.00 0.00 H new ATOM 231 N ARG A 14 4.347 -0.637 -1.910 1.00 0.00 N ATOM 232 CA ARG A 14 3.799 -1.982 -1.899 1.00 0.00 C ATOM 233 C ARG A 14 4.842 -3.003 -1.450 1.00 0.00 C ATOM 234 O ARG A 14 5.800 -3.285 -2.169 1.00 0.00 O ATOM 235 CB ARG A 14 3.279 -2.335 -3.294 1.00 0.00 C ATOM 236 CG ARG A 14 2.776 -1.132 -4.088 1.00 0.00 C ATOM 237 CD ARG A 14 2.466 -1.513 -5.527 1.00 0.00 C ATOM 238 NE ARG A 14 1.098 -2.002 -5.681 1.00 0.00 N ATOM 239 CZ ARG A 14 0.478 -2.114 -6.853 1.00 0.00 C ATOM 240 NH1 ARG A 14 1.098 -1.774 -7.976 1.00 0.00 N ATOM 241 NH2 ARG A 14 -0.766 -2.570 -6.904 1.00 0.00 N ATOM 0 H ARG A 14 5.348 -0.587 -2.100 1.00 0.00 H new ATOM 0 HA ARG A 14 2.976 -2.013 -1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.076 -2.822 -3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.470 -3.059 -3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.880 -0.729 -3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.527 -0.343 -4.072 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.616 -0.647 -6.172 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.165 -2.281 -5.857 1.00 0.00 H new ATOM 0 HE ARG A 14 0.588 -2.274 -4.840 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.056 -1.424 -7.944 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.617 -1.862 -8.871 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.248 -2.835 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.241 -2.656 -7.802 1.00 0.00 H new ATOM 255 N ARG A 15 4.643 -3.558 -0.256 1.00 0.00 N ATOM 256 CA ARG A 15 5.564 -4.553 0.288 1.00 0.00 C ATOM 257 C ARG A 15 4.818 -5.821 0.696 1.00 0.00 C ATOM 258 O ARG A 15 4.779 -6.792 -0.058 1.00 0.00 O ATOM 259 CB ARG A 15 6.359 -3.989 1.482 1.00 0.00 C ATOM 260 CG ARG A 15 6.115 -2.512 1.769 1.00 0.00 C ATOM 261 CD ARG A 15 7.177 -1.636 1.122 1.00 0.00 C ATOM 262 NE ARG A 15 7.978 -0.927 2.116 1.00 0.00 N ATOM 263 CZ ARG A 15 8.860 0.026 1.817 1.00 0.00 C ATOM 264 NH1 ARG A 15 9.050 0.392 0.557 1.00 0.00 N ATOM 265 NH2 ARG A 15 9.549 0.615 2.785 1.00 0.00 N ATOM 0 H ARG A 15 3.854 -3.336 0.352 1.00 0.00 H new ATOM 0 HA ARG A 15 6.273 -4.808 -0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.108 -4.565 2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.423 -4.138 1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.131 -2.226 1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.111 -2.345 2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.829 -2.253 0.503 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.698 -0.915 0.460 1.00 0.00 H new ATOM 0 HE ARG A 15 7.855 -1.176 3.097 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.520 -0.057 -0.190 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.727 1.122 0.335 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.403 0.338 3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.225 1.345 2.559 1.00 0.00 H new ATOM 279 N CYS A 16 4.230 -5.792 1.892 1.00 0.00 N ATOM 280 CA CYS A 16 3.470 -6.923 2.445 1.00 0.00 C ATOM 281 C CYS A 16 3.824 -8.252 1.773 1.00 0.00 C ATOM 282 O CYS A 16 4.719 -8.966 2.224 1.00 0.00 O ATOM 283 CB CYS A 16 1.964 -6.655 2.343 1.00 0.00 C ATOM 284 SG CYS A 16 1.213 -6.044 3.888 1.00 0.00 S ATOM 0 H CYS A 16 4.265 -4.982 2.510 1.00 0.00 H new ATOM 0 HA CYS A 16 3.749 -7.013 3.495 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.788 -5.926 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.461 -7.575 2.046 1.00 0.00 H new ATOM 289 N ARG A 17 3.116 -8.571 0.696 1.00 0.00 N ATOM 290 CA ARG A 17 3.346 -9.808 -0.048 1.00 0.00 C ATOM 291 C ARG A 17 3.489 -11.006 0.889 1.00 0.00 C ATOM 292 O ARG A 17 3.098 -10.881 2.069 1.00 0.00 O ATOM 293 CB ARG A 17 4.592 -9.678 -0.929 1.00 0.00 C ATOM 294 CG ARG A 17 5.895 -9.613 -0.146 1.00 0.00 C ATOM 295 CD ARG A 17 7.098 -9.800 -1.057 1.00 0.00 C ATOM 296 NE ARG A 17 7.142 -8.797 -2.117 1.00 0.00 N ATOM 297 CZ ARG A 17 7.516 -7.534 -1.928 1.00 0.00 C ATOM 298 NH1 ARG A 17 7.885 -7.119 -0.722 1.00 0.00 N ATOM 299 NH2 ARG A 17 7.522 -6.683 -2.946 1.00 0.00 N ATOM 300 OXT ARG A 17 3.989 -12.056 0.435 1.00 0.00 O ATOM 0 H ARG A 17 2.372 -7.987 0.315 1.00 0.00 H new ATOM 0 HA ARG A 17 2.476 -9.978 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.632 -10.526 -1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.501 -8.780 -1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.968 -8.652 0.363 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.897 -10.383 0.625 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.012 -9.744 -0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.066 -10.795 -1.501 1.00 0.00 H new ATOM 0 HE ARG A 17 6.870 -9.081 -3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.883 -7.769 0.064 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.171 -6.150 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.240 -6.997 -3.875 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.809 -5.715 -2.800 1.00 0.00 H new TER 314 ARG A 17