USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ 144:sc= -0.0209 (180deg=-0.215) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 82:sc= -0.095 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.986 7.071 9.338 1.00 0.00 N ATOM 2 CA LYS A 1 5.757 6.495 8.204 1.00 0.00 C ATOM 3 C LYS A 1 5.642 4.975 8.173 1.00 0.00 C ATOM 4 O LYS A 1 5.668 4.319 9.215 1.00 0.00 O ATOM 5 CB LYS A 1 7.226 6.911 8.344 1.00 0.00 C ATOM 6 CG LYS A 1 7.940 6.259 9.520 1.00 0.00 C ATOM 7 CD LYS A 1 8.809 5.097 9.070 1.00 0.00 C ATOM 8 CE LYS A 1 10.009 5.576 8.265 1.00 0.00 C ATOM 9 NZ LYS A 1 10.419 4.581 7.237 1.00 0.00 N ATOM 0 H1 LYS A 1 5.495 7.892 9.722 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.048 7.371 9.003 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.875 6.353 10.082 1.00 0.00 H new ATOM 0 HA LYS A 1 5.348 6.875 7.268 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.755 6.658 7.425 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.278 7.994 8.454 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.557 7.000 10.029 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.205 5.906 10.243 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.153 4.540 9.941 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.216 4.410 8.467 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.767 6.521 7.779 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.845 5.768 8.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.239 4.944 6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.675 3.687 7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.630 4.416 6.579 1.00 0.00 H new ATOM 25 N TRP A 2 5.518 4.420 6.973 1.00 0.00 N ATOM 26 CA TRP A 2 5.405 2.976 6.806 1.00 0.00 C ATOM 27 C TRP A 2 4.159 2.442 7.507 1.00 0.00 C ATOM 28 O TRP A 2 4.223 2.005 8.656 1.00 0.00 O ATOM 29 CB TRP A 2 6.660 2.287 7.355 1.00 0.00 C ATOM 30 CG TRP A 2 6.591 0.789 7.323 1.00 0.00 C ATOM 31 CD1 TRP A 2 6.748 -0.015 6.233 1.00 0.00 C ATOM 32 CD2 TRP A 2 6.350 -0.084 8.435 1.00 0.00 C ATOM 33 NE1 TRP A 2 6.619 -1.333 6.596 1.00 0.00 N ATOM 34 CE2 TRP A 2 6.374 -1.402 7.941 1.00 0.00 C ATOM 35 CE3 TRP A 2 6.117 0.122 9.797 1.00 0.00 C ATOM 36 CZ2 TRP A 2 6.172 -2.508 8.763 1.00 0.00 C ATOM 37 CZ3 TRP A 2 5.919 -0.978 10.612 1.00 0.00 C ATOM 38 CH2 TRP A 2 5.948 -2.277 10.093 1.00 0.00 C ATOM 0 H TRP A 2 5.493 4.948 6.101 1.00 0.00 H new ATOM 0 HA TRP A 2 5.314 2.758 5.742 1.00 0.00 H new ATOM 0 HB2 TRP A 2 7.525 2.614 6.778 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.822 2.612 8.383 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.945 0.334 5.230 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.694 -2.131 5.966 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.092 1.121 10.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.191 -3.512 8.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.739 -0.832 11.667 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.790 -3.115 10.756 1.00 0.00 H new ATOM 49 N CYS A 3 3.027 2.476 6.806 1.00 0.00 N ATOM 50 CA CYS A 3 1.771 1.990 7.365 1.00 0.00 C ATOM 51 C CYS A 3 1.075 1.022 6.406 1.00 0.00 C ATOM 52 O CYS A 3 1.632 0.651 5.373 1.00 0.00 O ATOM 53 CB CYS A 3 0.846 3.161 7.708 1.00 0.00 C ATOM 54 SG CYS A 3 -0.155 2.922 9.217 1.00 0.00 S ATOM 0 H CYS A 3 2.956 2.834 5.854 1.00 0.00 H new ATOM 0 HA CYS A 3 2.001 1.447 8.282 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.449 4.061 7.827 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.175 3.336 6.867 1.00 0.00 H new ATOM 59 N PHE A 4 -0.139 0.604 6.768 1.00 0.00 N ATOM 60 CA PHE A 4 -0.915 -0.339 5.962 1.00 0.00 C ATOM 61 C PHE A 4 -0.988 0.078 4.493 1.00 0.00 C ATOM 62 O PHE A 4 -0.424 1.095 4.090 1.00 0.00 O ATOM 63 CB PHE A 4 -2.329 -0.484 6.534 1.00 0.00 C ATOM 64 CG PHE A 4 -2.670 -1.893 6.932 1.00 0.00 C ATOM 65 CD1 PHE A 4 -1.785 -2.645 7.691 1.00 0.00 C ATOM 66 CD2 PHE A 4 -3.874 -2.464 6.550 1.00 0.00 C ATOM 67 CE1 PHE A 4 -2.095 -3.941 8.059 1.00 0.00 C ATOM 68 CE2 PHE A 4 -4.188 -3.759 6.916 1.00 0.00 C ATOM 69 CZ PHE A 4 -3.298 -4.498 7.672 1.00 0.00 C ATOM 0 H PHE A 4 -0.609 0.907 7.621 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.401 -1.299 6.005 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.430 0.166 7.403 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.050 -0.139 5.793 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.844 -2.213 7.998 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.574 -1.891 5.960 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.397 -4.517 8.648 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.129 -4.193 6.611 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.543 -5.510 7.960 1.00 0.00 H new ATOM 79 N ARG A 5 -1.687 -0.733 3.700 1.00 0.00 N ATOM 80 CA ARG A 5 -1.842 -0.483 2.271 1.00 0.00 C ATOM 81 C ARG A 5 -2.547 0.840 2.003 1.00 0.00 C ATOM 82 O ARG A 5 -3.430 1.251 2.758 1.00 0.00 O ATOM 83 CB ARG A 5 -2.621 -1.627 1.617 1.00 0.00 C ATOM 84 CG ARG A 5 -2.455 -1.708 0.105 1.00 0.00 C ATOM 85 CD ARG A 5 -0.996 -1.611 -0.318 1.00 0.00 C ATOM 86 NE ARG A 5 -0.661 -2.589 -1.351 1.00 0.00 N ATOM 87 CZ ARG A 5 0.442 -2.536 -2.095 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.318 -1.552 -1.927 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.669 -3.469 -3.009 1.00 0.00 N ATOM 0 H ARG A 5 -2.158 -1.576 4.029 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.844 -0.425 1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.299 -2.570 2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.680 -1.511 1.850 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.875 -2.647 -0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.022 -0.905 -0.365 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.792 -0.607 -0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.355 -1.766 0.550 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.311 -3.358 -1.512 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.148 -0.832 -1.225 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.161 -1.517 -2.500 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.001 -4.227 -3.142 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.514 -3.429 -3.579 1.00 0.00 H new ATOM 103 N VAL A 6 -2.144 1.498 0.915 1.00 0.00 N ATOM 104 CA VAL A 6 -2.720 2.782 0.508 1.00 0.00 C ATOM 105 C VAL A 6 -2.018 3.945 1.196 1.00 0.00 C ATOM 106 O VAL A 6 -1.309 3.759 2.188 1.00 0.00 O ATOM 107 CB VAL A 6 -4.236 2.862 0.800 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.863 4.044 0.077 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.931 1.563 0.411 1.00 0.00 C ATOM 0 H VAL A 6 -1.411 1.158 0.292 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.572 2.854 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.367 3.010 1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.930 4.081 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.391 4.968 0.413 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.718 3.932 -0.997 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.997 1.642 0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.788 1.378 -0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.506 0.738 0.983 1.00 0.00 H new ATOM 119 N CYS A 7 -2.212 5.148 0.661 1.00 0.00 N ATOM 120 CA CYS A 7 -1.597 6.340 1.225 1.00 0.00 C ATOM 121 C CYS A 7 -2.507 6.979 2.266 1.00 0.00 C ATOM 122 O CYS A 7 -3.557 7.530 1.938 1.00 0.00 O ATOM 123 CB CYS A 7 -1.262 7.350 0.128 1.00 0.00 C ATOM 124 SG CYS A 7 0.032 8.545 0.598 1.00 0.00 S ATOM 0 H CYS A 7 -2.790 5.320 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.670 6.038 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.939 6.811 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.167 7.895 -0.140 1.00 0.00 H new ATOM 129 N TYR A 8 -2.094 6.894 3.527 1.00 0.00 N ATOM 130 CA TYR A 8 -2.867 7.457 4.624 1.00 0.00 C ATOM 131 C TYR A 8 -2.442 8.891 4.923 1.00 0.00 C ATOM 132 O TYR A 8 -1.424 9.125 5.574 1.00 0.00 O ATOM 133 CB TYR A 8 -2.707 6.595 5.879 1.00 0.00 C ATOM 134 CG TYR A 8 -3.267 5.198 5.736 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.418 4.959 4.991 1.00 0.00 C ATOM 136 CD2 TYR A 8 -2.647 4.116 6.349 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.932 3.682 4.864 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.156 2.837 6.225 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.298 2.627 5.482 1.00 0.00 C ATOM 140 OH TYR A 8 -4.809 1.355 5.357 1.00 0.00 O ATOM 0 H TYR A 8 -1.227 6.439 3.813 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.915 7.468 4.324 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.648 6.528 6.130 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.202 7.091 6.714 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.917 5.784 4.505 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.752 4.277 6.932 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.826 3.512 4.283 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.662 2.007 6.708 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.519 0.968 4.505 1.00 0.00 H new ATOM 150 N ARG A 9 -3.242 9.843 4.455 1.00 0.00 N ATOM 151 CA ARG A 9 -2.971 11.258 4.677 1.00 0.00 C ATOM 152 C ARG A 9 -1.686 11.709 3.981 1.00 0.00 C ATOM 153 O ARG A 9 -1.732 12.452 3.001 1.00 0.00 O ATOM 154 CB ARG A 9 -2.887 11.549 6.177 1.00 0.00 C ATOM 155 CG ARG A 9 -3.734 12.734 6.618 1.00 0.00 C ATOM 156 CD ARG A 9 -3.236 14.036 6.008 1.00 0.00 C ATOM 157 NE ARG A 9 -2.853 15.008 7.032 1.00 0.00 N ATOM 158 CZ ARG A 9 -1.661 15.028 7.627 1.00 0.00 C ATOM 159 NH1 ARG A 9 -0.733 14.136 7.304 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.399 15.942 8.550 1.00 0.00 N ATOM 0 H ARG A 9 -4.088 9.658 3.916 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.796 11.823 4.243 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.202 10.663 6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.847 11.737 6.444 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.771 12.569 6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.716 12.810 7.705 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.381 13.831 5.364 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.015 14.462 5.377 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.539 15.712 7.307 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.930 13.429 6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.177 14.158 7.764 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.109 16.629 8.804 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.487 15.959 9.007 1.00 0.00 H new ATOM 174 N GLY A 10 -0.540 11.272 4.500 1.00 0.00 N ATOM 175 CA GLY A 10 0.731 11.666 3.915 1.00 0.00 C ATOM 176 C GLY A 10 1.593 10.491 3.486 1.00 0.00 C ATOM 177 O GLY A 10 2.270 10.561 2.461 1.00 0.00 O ATOM 0 H GLY A 10 -0.469 10.656 5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.542 12.302 3.050 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.284 12.267 4.638 1.00 0.00 H new ATOM 181 N ILE A 11 1.581 9.417 4.267 1.00 0.00 N ATOM 182 CA ILE A 11 2.385 8.240 3.946 1.00 0.00 C ATOM 183 C ILE A 11 1.612 7.248 3.088 1.00 0.00 C ATOM 184 O ILE A 11 0.386 7.180 3.156 1.00 0.00 O ATOM 185 CB ILE A 11 2.871 7.507 5.212 1.00 0.00 C ATOM 186 CG1 ILE A 11 1.681 7.065 6.069 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.817 8.387 6.011 1.00 0.00 C ATOM 188 CD1 ILE A 11 1.344 5.599 5.912 1.00 0.00 C ATOM 0 H ILE A 11 1.029 9.335 5.121 1.00 0.00 H new ATOM 0 HA ILE A 11 3.247 8.613 3.392 1.00 0.00 H new ATOM 0 HB ILE A 11 3.417 6.615 4.905 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.900 7.270 7.117 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.809 7.662 5.803 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.148 7.851 6.900 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.681 8.642 5.398 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.301 9.300 6.309 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.492 5.352 6.546 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.094 5.393 4.871 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.202 4.995 6.206 1.00 0.00 H new ATOM 200 N CYS A 12 2.343 6.471 2.295 1.00 0.00 N ATOM 201 CA CYS A 12 1.739 5.462 1.430 1.00 0.00 C ATOM 202 C CYS A 12 2.583 4.192 1.439 1.00 0.00 C ATOM 203 O CYS A 12 3.702 4.176 0.926 1.00 0.00 O ATOM 204 CB CYS A 12 1.580 5.979 -0.008 1.00 0.00 C ATOM 205 SG CYS A 12 1.738 7.789 -0.204 1.00 0.00 S ATOM 0 H CYS A 12 3.360 6.521 2.233 1.00 0.00 H new ATOM 0 HA CYS A 12 0.745 5.238 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.328 5.495 -0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.603 5.673 -0.382 1.00 0.00 H new ATOM 210 N TYR A 13 2.046 3.132 2.036 1.00 0.00 N ATOM 211 CA TYR A 13 2.763 1.864 2.122 1.00 0.00 C ATOM 212 C TYR A 13 1.787 0.693 2.249 1.00 0.00 C ATOM 213 O TYR A 13 0.626 0.808 1.854 1.00 0.00 O ATOM 214 CB TYR A 13 3.728 1.907 3.306 1.00 0.00 C ATOM 215 CG TYR A 13 4.781 2.979 3.156 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.861 2.788 2.306 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.694 4.182 3.849 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.824 3.759 2.150 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.656 5.161 3.696 1.00 0.00 C ATOM 220 CZ TYR A 13 6.720 4.945 2.844 1.00 0.00 C ATOM 221 OH TYR A 13 7.680 5.919 2.689 1.00 0.00 O ATOM 0 H TYR A 13 1.121 3.125 2.466 1.00 0.00 H new ATOM 0 HA TYR A 13 3.334 1.713 1.206 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.165 2.081 4.223 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.214 0.937 3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.947 1.862 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.862 4.353 4.516 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.659 3.592 1.486 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.576 6.091 4.240 1.00 0.00 H new ATOM 0 HH TYR A 13 7.455 6.692 3.248 1.00 0.00 H new ATOM 231 N ARG A 14 2.262 -0.439 2.783 1.00 0.00 N ATOM 232 CA ARG A 14 1.421 -1.626 2.934 1.00 0.00 C ATOM 233 C ARG A 14 1.535 -2.248 4.334 1.00 0.00 C ATOM 234 O ARG A 14 0.790 -3.170 4.663 1.00 0.00 O ATOM 235 CB ARG A 14 1.786 -2.661 1.862 1.00 0.00 C ATOM 236 CG ARG A 14 1.210 -4.048 2.107 1.00 0.00 C ATOM 237 CD ARG A 14 -0.308 -4.024 2.144 1.00 0.00 C ATOM 238 NE ARG A 14 -0.872 -5.361 2.325 1.00 0.00 N ATOM 239 CZ ARG A 14 -1.031 -5.947 3.511 1.00 0.00 C ATOM 240 NH1 ARG A 14 -0.681 -5.317 4.624 1.00 0.00 N ATOM 241 NH2 ARG A 14 -1.543 -7.168 3.581 1.00 0.00 N ATOM 0 H ARG A 14 3.219 -0.555 3.115 1.00 0.00 H new ATOM 0 HA ARG A 14 0.385 -1.313 2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.438 -2.302 0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.872 -2.737 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.545 -4.726 1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.591 -4.440 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.641 -3.377 2.956 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.687 -3.593 1.217 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.161 -5.876 1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.287 -4.377 4.576 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.806 -5.772 5.528 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.814 -7.657 2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.666 -7.618 4.488 1.00 0.00 H new ATOM 255 N ARG A 15 2.457 -1.755 5.159 1.00 0.00 N ATOM 256 CA ARG A 15 2.625 -2.297 6.507 1.00 0.00 C ATOM 257 C ARG A 15 2.808 -1.188 7.541 1.00 0.00 C ATOM 258 O ARG A 15 3.439 -0.169 7.269 1.00 0.00 O ATOM 259 CB ARG A 15 3.820 -3.251 6.549 1.00 0.00 C ATOM 260 CG ARG A 15 3.787 -4.316 5.466 1.00 0.00 C ATOM 261 CD ARG A 15 4.473 -3.840 4.194 1.00 0.00 C ATOM 262 NE ARG A 15 5.895 -3.584 4.403 1.00 0.00 N ATOM 263 CZ ARG A 15 6.643 -2.838 3.592 1.00 0.00 C ATOM 264 NH1 ARG A 15 6.110 -2.277 2.515 1.00 0.00 N ATOM 265 NH2 ARG A 15 7.928 -2.654 3.861 1.00 0.00 N ATOM 0 H ARG A 15 3.091 -0.992 4.923 1.00 0.00 H new ATOM 0 HA ARG A 15 1.716 -2.844 6.758 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.739 -2.673 6.451 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.852 -3.737 7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.277 -5.220 5.828 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.753 -4.580 5.246 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.351 -4.591 3.413 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.989 -2.930 3.840 1.00 0.00 H new ATOM 0 HE ARG A 15 6.342 -4.001 5.219 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.122 -2.416 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.688 -1.707 1.898 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.342 -3.084 4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.502 -2.083 3.241 1.00 0.00 H new ATOM 279 N CYS A 16 2.253 -1.402 8.735 1.00 0.00 N ATOM 280 CA CYS A 16 2.354 -0.427 9.819 1.00 0.00 C ATOM 281 C CYS A 16 2.850 -1.087 11.103 1.00 0.00 C ATOM 282 O CYS A 16 3.048 -2.300 11.153 1.00 0.00 O ATOM 283 CB CYS A 16 0.996 0.237 10.071 1.00 0.00 C ATOM 284 SG CYS A 16 1.100 2.003 10.525 1.00 0.00 S ATOM 0 H CYS A 16 1.729 -2.243 8.975 1.00 0.00 H new ATOM 0 HA CYS A 16 3.074 0.334 9.518 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.384 0.139 9.174 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.483 -0.302 10.867 1.00 0.00 H new ATOM 289 N ARG A 17 3.049 -0.277 12.139 1.00 0.00 N ATOM 290 CA ARG A 17 3.520 -0.780 13.425 1.00 0.00 C ATOM 291 C ARG A 17 2.526 -1.775 14.018 1.00 0.00 C ATOM 292 O ARG A 17 2.758 -2.995 13.883 1.00 0.00 O ATOM 293 CB ARG A 17 3.744 0.380 14.398 1.00 0.00 C ATOM 294 CG ARG A 17 5.210 0.637 14.709 1.00 0.00 C ATOM 295 CD ARG A 17 5.775 1.750 13.840 1.00 0.00 C ATOM 296 NE ARG A 17 7.217 1.905 14.014 1.00 0.00 N ATOM 297 CZ ARG A 17 7.994 2.604 13.189 1.00 0.00 C ATOM 298 NH1 ARG A 17 7.471 3.214 12.132 1.00 0.00 N ATOM 299 NH2 ARG A 17 9.297 2.693 13.423 1.00 0.00 N ATOM 300 OXT ARG A 17 1.525 -1.324 14.613 1.00 0.00 O ATOM 0 H ARG A 17 2.891 0.730 12.113 1.00 0.00 H new ATOM 0 HA ARG A 17 4.466 -1.295 13.262 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.306 1.285 13.978 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.215 0.171 15.328 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.319 0.903 15.760 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.783 -0.277 14.550 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.557 1.538 12.793 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.278 2.689 14.085 1.00 0.00 H new ATOM 0 HE ARG A 17 7.655 1.451 14.815 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.470 3.148 11.949 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.071 3.748 11.503 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.703 2.226 14.234 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.893 3.228 12.792 1.00 0.00 H new TER 314 ARG A 17