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+ -156:sc= -2.94 (180deg=-3.67!) USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 0.255 (180deg=0.1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -84:sc= 0.0187 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.764 2.011 7.138 1.00 0.00 N ATOM 2 CA LYS A 1 -3.311 1.222 8.275 1.00 0.00 C ATOM 3 C LYS A 1 -3.644 -0.207 7.853 1.00 0.00 C ATOM 4 O LYS A 1 -3.612 -1.127 8.670 1.00 0.00 O ATOM 5 CB LYS A 1 -4.565 1.921 8.810 1.00 0.00 C ATOM 6 CG LYS A 1 -5.691 2.023 7.792 1.00 0.00 C ATOM 7 CD LYS A 1 -5.790 3.423 7.208 1.00 0.00 C ATOM 8 CE LYS A 1 -7.237 3.839 6.997 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.642 3.734 5.568 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.187 2.794 7.505 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.175 1.397 6.541 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.548 2.394 6.572 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.554 1.165 9.057 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.926 1.380 9.685 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.297 2.924 9.143 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.524 1.304 6.990 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.636 1.758 8.266 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.300 4.132 7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.258 3.460 6.258 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.888 3.211 7.606 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.373 4.865 7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.657 3.945 5.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.096 4.414 5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.457 2.770 5.225 1.00 0.00 H new ATOM 25 N TRP A 2 -3.970 -0.391 6.575 1.00 0.00 N ATOM 26 CA TRP A 2 -4.314 -1.714 6.059 1.00 0.00 C ATOM 27 C TRP A 2 -3.091 -2.412 5.456 1.00 0.00 C ATOM 28 O TRP A 2 -1.954 -2.035 5.738 1.00 0.00 O ATOM 29 CB TRP A 2 -5.429 -1.598 5.016 1.00 0.00 C ATOM 30 CG TRP A 2 -6.537 -0.677 5.428 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.194 0.216 4.634 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.118 -0.557 6.733 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.146 0.886 5.363 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.119 0.430 6.654 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.889 -1.187 7.960 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.889 0.799 7.754 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -7.655 -0.818 9.050 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.644 0.166 8.941 1.00 0.00 C ATOM 0 H TRP A 2 -4.003 0.356 5.881 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.667 -2.321 6.893 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.003 -1.244 4.077 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -5.842 -2.588 4.825 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.995 0.374 3.584 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.771 1.606 5.002 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.128 -1.948 8.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.653 1.558 7.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.487 -1.298 10.003 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.225 0.431 9.812 1.00 0.00 H new ATOM 49 N CYS A 3 -3.346 -3.438 4.632 1.00 0.00 N ATOM 50 CA CYS A 3 -2.287 -4.219 3.973 1.00 0.00 C ATOM 51 C CYS A 3 -0.997 -3.423 3.803 1.00 0.00 C ATOM 52 O CYS A 3 0.073 -3.858 4.224 1.00 0.00 O ATOM 53 CB CYS A 3 -2.775 -4.698 2.603 1.00 0.00 C ATOM 54 SG CYS A 3 -2.126 -6.324 2.094 1.00 0.00 S ATOM 0 H CYS A 3 -4.290 -3.750 4.403 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.065 -5.071 4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.864 -4.743 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.495 -3.958 1.853 1.00 0.00 H new ATOM 59 N PHE A 4 -1.111 -2.254 3.186 1.00 0.00 N ATOM 60 CA PHE A 4 0.045 -1.395 2.958 1.00 0.00 C ATOM 61 C PHE A 4 -0.363 -0.128 2.222 1.00 0.00 C ATOM 62 O PHE A 4 0.219 0.937 2.423 1.00 0.00 O ATOM 63 CB PHE A 4 1.119 -2.145 2.167 1.00 0.00 C ATOM 64 CG PHE A 4 2.449 -2.213 2.864 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.524 -2.379 4.240 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.626 -2.114 2.141 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.748 -2.444 4.878 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.853 -2.178 2.775 1.00 0.00 C ATOM 69 CZ PHE A 4 4.913 -2.342 4.146 1.00 0.00 C ATOM 0 H PHE A 4 -1.992 -1.878 2.834 1.00 0.00 H new ATOM 0 HA PHE A 4 0.457 -1.113 3.927 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.770 -3.159 1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.250 -1.659 1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.615 -2.458 4.819 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.585 -1.985 1.069 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.793 -2.575 5.949 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.764 -2.100 2.200 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.870 -2.390 4.644 1.00 0.00 H new ATOM 79 N ARG A 5 -1.373 -0.254 1.374 1.00 0.00 N ATOM 80 CA ARG A 5 -1.874 0.879 0.610 1.00 0.00 C ATOM 81 C ARG A 5 -0.806 1.418 -0.327 1.00 0.00 C ATOM 82 O ARG A 5 0.230 1.910 0.114 1.00 0.00 O ATOM 83 CB ARG A 5 -2.342 1.988 1.556 1.00 0.00 C ATOM 84 CG ARG A 5 -3.062 1.467 2.789 1.00 0.00 C ATOM 85 CD ARG A 5 -3.015 2.465 3.936 1.00 0.00 C ATOM 86 NE ARG A 5 -1.704 3.099 4.072 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.615 2.470 4.506 1.00 0.00 C ATOM 88 NH1 ARG A 5 -0.670 1.188 4.843 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.535 3.124 4.599 1.00 0.00 N ATOM 0 H ARG A 5 -1.863 -1.131 1.197 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.718 0.537 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.479 2.576 1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.006 2.661 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.100 1.250 2.539 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.608 0.528 3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.772 3.233 3.777 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.268 1.957 4.867 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.619 4.083 3.819 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.551 0.679 4.770 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.169 0.712 5.175 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.584 4.109 4.338 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.370 2.642 4.932 1.00 0.00 H new ATOM 103 N VAL A 6 -1.066 1.322 -1.621 1.00 0.00 N ATOM 104 CA VAL A 6 -0.126 1.802 -2.621 1.00 0.00 C ATOM 105 C VAL A 6 -0.745 2.910 -3.466 1.00 0.00 C ATOM 106 O VAL A 6 -1.314 2.654 -4.526 1.00 0.00 O ATOM 107 CB VAL A 6 0.361 0.660 -3.532 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.445 -0.153 -2.832 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.802 -0.228 -3.950 1.00 0.00 C ATOM 0 H VAL A 6 -1.920 0.916 -2.003 1.00 0.00 H new ATOM 0 HA VAL A 6 0.734 2.205 -2.086 1.00 0.00 H new ATOM 0 HB VAL A 6 0.791 1.096 -4.434 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.779 -0.956 -3.489 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.289 0.495 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.044 -0.579 -1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.436 -1.028 -4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.268 -0.659 -3.064 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.537 0.366 -4.493 1.00 0.00 H new ATOM 119 N CYS A 7 -0.625 4.140 -2.962 1.00 0.00 N ATOM 120 CA CYS A 7 -1.155 5.343 -3.613 1.00 0.00 C ATOM 121 C CYS A 7 -2.546 5.657 -3.088 1.00 0.00 C ATOM 122 O CYS A 7 -3.459 5.982 -3.850 1.00 0.00 O ATOM 123 CB CYS A 7 -1.170 5.214 -5.141 1.00 0.00 C ATOM 124 SG CYS A 7 0.467 4.868 -5.864 1.00 0.00 S ATOM 0 H CYS A 7 -0.151 4.332 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.487 6.169 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.858 4.416 -5.423 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.559 6.137 -5.571 1.00 0.00 H new ATOM 129 N TYR A 8 -2.694 5.561 -1.770 1.00 0.00 N ATOM 130 CA TYR A 8 -3.965 5.833 -1.111 1.00 0.00 C ATOM 131 C TYR A 8 -3.834 5.646 0.397 1.00 0.00 C ATOM 132 O TYR A 8 -2.860 5.059 0.875 1.00 0.00 O ATOM 133 CB TYR A 8 -5.057 4.907 -1.655 1.00 0.00 C ATOM 134 CG TYR A 8 -6.462 5.356 -1.316 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.848 6.680 -1.480 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.400 4.452 -0.834 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.132 7.091 -1.172 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.686 4.856 -0.524 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.047 6.174 -0.694 1.00 0.00 C ATOM 140 OH TYR A 8 -10.326 6.580 -0.389 1.00 0.00 O ATOM 0 H TYR A 8 -1.942 5.295 -1.134 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.242 6.867 -1.316 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.958 4.841 -2.738 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.900 3.904 -1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.135 7.400 -1.854 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.121 3.417 -0.699 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.418 8.124 -1.305 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.404 4.141 -0.150 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.844 5.813 -0.066 1.00 0.00 H new ATOM 150 N ARG A 9 -4.830 6.143 1.133 1.00 0.00 N ATOM 151 CA ARG A 9 -4.866 6.038 2.597 1.00 0.00 C ATOM 152 C ARG A 9 -3.466 6.048 3.214 1.00 0.00 C ATOM 153 O ARG A 9 -3.198 5.329 4.174 1.00 0.00 O ATOM 154 CB ARG A 9 -5.617 4.764 3.018 1.00 0.00 C ATOM 155 CG ARG A 9 -5.560 3.649 1.984 1.00 0.00 C ATOM 156 CD ARG A 9 -6.557 2.546 2.291 1.00 0.00 C ATOM 157 NE ARG A 9 -6.380 1.395 1.407 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.335 0.504 1.144 1.00 0.00 C ATOM 159 NH1 ARG A 9 -8.536 0.621 1.697 1.00 0.00 N ATOM 160 NH2 ARG A 9 -7.086 -0.508 0.324 1.00 0.00 N ATOM 0 H ARG A 9 -5.633 6.629 0.734 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.393 6.915 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.198 4.399 3.956 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.660 5.015 3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.764 4.059 0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.554 3.232 1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.442 2.230 3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.571 2.933 2.186 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.470 1.266 0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.733 1.397 2.328 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.262 -0.065 1.490 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.165 -0.603 -0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.816 -1.191 0.121 1.00 0.00 H new ATOM 174 N GLY A 10 -2.581 6.870 2.659 1.00 0.00 N ATOM 175 CA GLY A 10 -1.230 6.949 3.182 1.00 0.00 C ATOM 176 C GLY A 10 -0.217 7.452 2.170 1.00 0.00 C ATOM 177 O GLY A 10 0.319 8.549 2.318 1.00 0.00 O ATOM 0 H GLY A 10 -2.773 7.478 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.223 7.609 4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.925 5.962 3.529 1.00 0.00 H new ATOM 181 N ILE A 11 0.055 6.644 1.146 1.00 0.00 N ATOM 182 CA ILE A 11 1.026 7.011 0.109 1.00 0.00 C ATOM 183 C ILE A 11 1.186 5.893 -0.915 1.00 0.00 C ATOM 184 O ILE A 11 0.524 4.860 -0.821 1.00 0.00 O ATOM 185 CB ILE A 11 2.418 7.331 0.705 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.638 6.573 2.020 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.578 8.830 0.917 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.035 6.012 2.171 1.00 0.00 C ATOM 0 H ILE A 11 -0.381 5.732 1.010 1.00 0.00 H new ATOM 0 HA ILE A 11 0.632 7.905 -0.374 1.00 0.00 H new ATOM 0 HB ILE A 11 3.175 7.001 -0.006 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.433 7.244 2.855 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.919 5.756 2.083 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.563 9.035 1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.476 9.345 -0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.810 9.184 1.604 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.116 5.490 3.124 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.237 5.316 1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.759 6.826 2.141 1.00 0.00 H new ATOM 200 N CYS A 12 2.073 6.104 -1.892 1.00 0.00 N ATOM 201 CA CYS A 12 2.316 5.102 -2.928 1.00 0.00 C ATOM 202 C CYS A 12 3.284 4.032 -2.448 1.00 0.00 C ATOM 203 O CYS A 12 4.389 3.901 -2.978 1.00 0.00 O ATOM 204 CB CYS A 12 2.865 5.737 -4.206 1.00 0.00 C ATOM 205 SG CYS A 12 1.591 6.461 -5.290 1.00 0.00 S ATOM 0 H CYS A 12 2.630 6.954 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 12 1.353 4.641 -3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.579 6.515 -3.934 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.415 4.981 -4.766 1.00 0.00 H new ATOM 210 N TYR A 13 2.865 3.255 -1.461 1.00 0.00 N ATOM 211 CA TYR A 13 3.705 2.188 -0.949 1.00 0.00 C ATOM 212 C TYR A 13 3.944 1.162 -2.049 1.00 0.00 C ATOM 213 O TYR A 13 3.893 1.501 -3.227 1.00 0.00 O ATOM 214 CB TYR A 13 3.074 1.545 0.287 1.00 0.00 C ATOM 215 CG TYR A 13 4.074 1.264 1.390 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.271 0.610 1.120 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.822 1.651 2.698 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.185 0.348 2.119 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.733 1.394 3.706 1.00 0.00 C ATOM 220 CZ TYR A 13 5.913 0.743 3.412 1.00 0.00 C ATOM 221 OH TYR A 13 6.821 0.484 4.412 1.00 0.00 O ATOM 0 H TYR A 13 1.958 3.343 -1.004 1.00 0.00 H new ATOM 0 HA TYR A 13 4.666 2.601 -0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.294 2.201 0.672 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.591 0.612 -0.003 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.489 0.301 0.108 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.900 2.161 2.933 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.108 -0.163 1.890 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.521 1.702 4.719 1.00 0.00 H new ATOM 0 HH TYR A 13 6.682 -0.424 4.753 1.00 0.00 H new ATOM 231 N ARG A 14 4.210 -0.075 -1.661 1.00 0.00 N ATOM 232 CA ARG A 14 4.473 -1.162 -2.601 1.00 0.00 C ATOM 233 C ARG A 14 5.150 -2.310 -1.862 1.00 0.00 C ATOM 234 O ARG A 14 6.306 -2.187 -1.464 1.00 0.00 O ATOM 235 CB ARG A 14 5.368 -0.686 -3.757 1.00 0.00 C ATOM 236 CG ARG A 14 4.600 -0.218 -4.989 1.00 0.00 C ATOM 237 CD ARG A 14 5.205 -0.773 -6.270 1.00 0.00 C ATOM 238 NE ARG A 14 4.203 -0.951 -7.317 1.00 0.00 N ATOM 239 CZ ARG A 14 3.441 -2.035 -7.440 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.552 -3.038 -6.577 1.00 0.00 N ATOM 241 NH2 ARG A 14 2.559 -2.116 -8.427 1.00 0.00 N ATOM 0 H ARG A 14 4.251 -0.358 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 14 3.526 -1.498 -3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.997 0.131 -3.403 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.034 -1.499 -4.045 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.559 -0.533 -4.911 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.601 0.871 -5.027 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.984 -0.098 -6.625 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.683 -1.730 -6.060 1.00 0.00 H new ATOM 0 HE ARG A 14 4.080 -0.199 -7.995 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.225 -2.981 -5.813 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.964 -3.865 -6.678 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.465 -1.348 -9.091 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.975 -2.947 -8.522 1.00 0.00 H new ATOM 255 N ARG A 15 4.412 -3.413 -1.676 1.00 0.00 N ATOM 256 CA ARG A 15 4.903 -4.614 -0.974 1.00 0.00 C ATOM 257 C ARG A 15 4.212 -4.789 0.374 1.00 0.00 C ATOM 258 O ARG A 15 4.786 -4.478 1.416 1.00 0.00 O ATOM 259 CB ARG A 15 6.421 -4.583 -0.751 1.00 0.00 C ATOM 260 CG ARG A 15 7.236 -4.685 -2.036 1.00 0.00 C ATOM 261 CD ARG A 15 6.758 -5.831 -2.915 1.00 0.00 C ATOM 262 NE ARG A 15 5.597 -5.454 -3.720 1.00 0.00 N ATOM 263 CZ ARG A 15 4.769 -6.331 -4.287 1.00 0.00 C ATOM 264 NH1 ARG A 15 4.977 -7.635 -4.148 1.00 0.00 N ATOM 265 NH2 ARG A 15 3.733 -5.903 -4.994 1.00 0.00 N ATOM 0 H ARG A 15 3.452 -3.501 -2.009 1.00 0.00 H new ATOM 0 HA ARG A 15 4.665 -5.457 -1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.684 -3.658 -0.238 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.698 -5.404 -0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.164 -3.748 -2.588 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.288 -4.829 -1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.568 -6.147 -3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.503 -6.686 -2.289 1.00 0.00 H new ATOM 0 HE ARG A 15 5.410 -4.461 -3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.773 -7.969 -3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.340 -8.302 -4.584 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.569 -4.902 -5.104 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.099 -6.574 -5.428 1.00 0.00 H new ATOM 279 N CYS A 16 2.987 -5.300 0.355 1.00 0.00 N ATOM 280 CA CYS A 16 2.243 -5.520 1.590 1.00 0.00 C ATOM 281 C CYS A 16 2.864 -6.654 2.397 1.00 0.00 C ATOM 282 O CYS A 16 3.615 -6.421 3.344 1.00 0.00 O ATOM 283 CB CYS A 16 0.767 -5.821 1.289 1.00 0.00 C ATOM 284 SG CYS A 16 -0.205 -6.317 2.752 1.00 0.00 S ATOM 0 H CYS A 16 2.490 -5.568 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 16 2.293 -4.607 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.310 -4.937 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.714 -6.615 0.544 1.00 0.00 H new ATOM 289 N ARG A 17 2.546 -7.878 2.009 1.00 0.00 N ATOM 290 CA ARG A 17 3.066 -9.060 2.685 1.00 0.00 C ATOM 291 C ARG A 17 3.224 -10.221 1.708 1.00 0.00 C ATOM 292 O ARG A 17 3.324 -11.375 2.171 1.00 0.00 O ATOM 293 CB ARG A 17 2.141 -9.467 3.835 1.00 0.00 C ATOM 294 CG ARG A 17 2.591 -8.947 5.191 1.00 0.00 C ATOM 295 CD ARG A 17 1.839 -9.627 6.325 1.00 0.00 C ATOM 296 NE ARG A 17 0.904 -8.717 6.982 1.00 0.00 N ATOM 297 CZ ARG A 17 0.357 -8.947 8.173 1.00 0.00 C ATOM 298 NH1 ARG A 17 0.650 -10.054 8.843 1.00 0.00 N ATOM 299 NH2 ARG A 17 -0.484 -8.066 8.697 1.00 0.00 N ATOM 300 OXT ARG A 17 3.242 -9.963 0.485 1.00 0.00 O ATOM 0 H ARG A 17 1.927 -8.082 1.225 1.00 0.00 H new ATOM 0 HA ARG A 17 4.048 -8.813 3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.136 -9.099 3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.080 -10.555 3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.661 -9.116 5.310 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.431 -7.870 5.241 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.295 -10.487 5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.552 -10.006 7.057 1.00 0.00 H new ATOM 0 HE ARG A 17 0.656 -7.854 6.499 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.298 -10.734 8.446 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.228 -10.225 9.756 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.711 -7.212 8.187 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.904 -8.242 9.610 1.00 0.00 H new TER 314 ARG A 17