USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0155 (180deg=-0.0155) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -1.66! C(o=-1.7!,f=-4.4!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.216 -0.138 -0.173 1.00 0.00 N HETATM 2 CA PCA A 1 -1.052 -0.159 1.022 1.00 0.00 C HETATM 3 CB PCA A 1 -0.109 -0.703 2.103 1.00 0.00 C HETATM 4 CG PCA A 1 1.245 -0.205 1.583 1.00 0.00 C HETATM 5 CD PCA A 1 1.052 -0.328 0.073 1.00 0.00 C HETATM 6 OE PCA A 1 1.941 -0.037 -0.700 1.00 0.00 O HETATM 7 C PCA A 1 -1.442 1.262 1.329 1.00 0.00 C HETATM 8 O PCA A 1 -0.906 2.224 0.811 1.00 0.00 O HETATM 0 H2 PCA A 1 0.071 -1.108 -0.413 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.963 -0.751 0.934 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.342 -0.308 3.092 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.149 -1.790 2.177 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.450 0.821 1.889 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.073 -0.816 1.942 1.00 0.00 H new ATOM 15 N CYS A 2 -2.406 1.287 2.179 1.00 0.00 N ATOM 16 CA CYS A 2 -2.990 2.552 2.675 1.00 0.00 C ATOM 17 C CYS A 2 -2.491 2.794 4.100 1.00 0.00 C ATOM 18 O CYS A 2 -2.527 1.920 4.948 1.00 0.00 O ATOM 19 CB CYS A 2 -4.497 2.425 2.644 1.00 0.00 C ATOM 20 SG CYS A 2 -5.326 2.206 1.047 1.00 0.00 S ATOM 0 H CYS A 2 -2.835 0.449 2.570 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.693 3.396 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.769 1.579 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.912 3.318 3.111 1.00 0.00 H new ATOM 25 N ARG A 3 -2.043 4.004 4.294 1.00 0.00 N ATOM 26 CA ARG A 3 -1.505 4.456 5.599 1.00 0.00 C ATOM 27 C ARG A 3 -2.109 5.852 5.856 1.00 0.00 C ATOM 28 O ARG A 3 -2.535 6.515 4.928 1.00 0.00 O ATOM 29 CB ARG A 3 0.040 4.424 5.415 1.00 0.00 C ATOM 30 CG ARG A 3 0.813 4.623 6.732 1.00 0.00 C ATOM 31 CD ARG A 3 0.980 6.120 7.018 1.00 0.00 C ATOM 32 NE ARG A 3 1.305 6.272 8.462 1.00 0.00 N ATOM 33 CZ ARG A 3 2.301 7.003 8.847 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.517 6.537 8.783 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.961 8.176 9.277 1.00 0.00 N ATOM 0 H ARG A 3 -2.030 4.722 3.569 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.754 3.850 6.470 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.327 3.470 4.974 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.331 5.202 4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.279 4.144 7.553 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.790 4.145 6.666 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.774 6.541 6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.066 6.660 6.773 1.00 0.00 H new ATOM 0 HE ARG A 3 0.734 5.793 9.159 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.684 5.595 8.429 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.301 7.114 9.087 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.978 8.449 9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.676 8.827 9.603 1.00 0.00 H new ATOM 49 N ARG A 4 -2.121 6.276 7.096 1.00 0.00 N ATOM 50 CA ARG A 4 -2.693 7.621 7.433 1.00 0.00 C ATOM 51 C ARG A 4 -1.552 8.586 7.781 1.00 0.00 C ATOM 52 O ARG A 4 -0.607 8.218 8.452 1.00 0.00 O ATOM 53 CB ARG A 4 -3.612 7.510 8.646 1.00 0.00 C ATOM 54 CG ARG A 4 -4.469 8.793 8.742 1.00 0.00 C ATOM 55 CD ARG A 4 -4.666 9.245 10.206 1.00 0.00 C ATOM 56 NE ARG A 4 -4.885 8.040 11.071 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.062 7.812 11.538 1.00 0.00 C ATOM 58 NH1 ARG A 4 -6.984 7.614 10.650 1.00 0.00 N ATOM 59 NH2 ARG A 4 -6.219 7.800 12.823 1.00 0.00 N ATOM 0 H ARG A 4 -1.760 5.750 7.891 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.256 7.988 6.575 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.254 6.634 8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.024 7.380 9.554 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.991 9.592 8.176 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.441 8.615 8.283 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.792 9.799 10.549 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.519 9.919 10.279 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.112 7.410 11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.751 7.645 9.657 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.943 7.427 10.943 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.421 7.969 13.436 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.140 7.622 13.223 1.00 0.00 H new ATOM 73 N LEU A 5 -1.682 9.799 7.328 1.00 0.00 N ATOM 74 CA LEU A 5 -0.656 10.855 7.572 1.00 0.00 C ATOM 75 C LEU A 5 -1.281 12.229 7.713 1.00 0.00 C ATOM 76 O LEU A 5 -2.360 12.469 7.213 1.00 0.00 O ATOM 77 CB LEU A 5 0.361 10.925 6.411 1.00 0.00 C ATOM 78 CG LEU A 5 -0.254 11.236 5.038 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.848 11.536 4.049 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.062 10.073 4.519 1.00 0.00 C ATOM 0 H LEU A 5 -2.483 10.115 6.780 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.157 10.579 8.501 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.104 11.688 6.642 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.889 9.973 6.350 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.913 12.096 5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.412 11.757 3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.422 12.397 4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.506 10.671 3.965 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.482 10.327 3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.419 9.199 4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.870 9.851 5.216 1.00 0.00 H new ATOM 92 N CYS A 6 -0.587 13.108 8.372 1.00 0.00 N ATOM 93 CA CYS A 6 -1.147 14.466 8.535 1.00 0.00 C ATOM 94 C CYS A 6 -0.125 15.423 7.966 1.00 0.00 C ATOM 95 O CYS A 6 1.057 15.231 8.187 1.00 0.00 O ATOM 96 CB CYS A 6 -1.380 14.709 10.013 1.00 0.00 C ATOM 97 SG CYS A 6 -2.601 13.641 10.830 1.00 0.00 S ATOM 0 H CYS A 6 0.326 12.947 8.797 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.098 14.598 8.020 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.428 14.596 10.531 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.693 15.745 10.143 1.00 0.00 H new ATOM 102 N TYR A 7 -0.572 16.431 7.270 1.00 0.00 N ATOM 103 CA TYR A 7 0.411 17.376 6.702 1.00 0.00 C ATOM 104 C TYR A 7 0.515 18.437 7.790 1.00 0.00 C ATOM 105 O TYR A 7 0.035 19.546 7.659 1.00 0.00 O ATOM 106 CB TYR A 7 -0.116 17.984 5.395 1.00 0.00 C ATOM 107 CG TYR A 7 0.991 18.819 4.768 1.00 0.00 C ATOM 108 CD1 TYR A 7 2.062 18.210 4.156 1.00 0.00 C ATOM 109 CD2 TYR A 7 0.930 20.196 4.816 1.00 0.00 C ATOM 110 CE1 TYR A 7 3.064 18.967 3.596 1.00 0.00 C ATOM 111 CE2 TYR A 7 1.933 20.951 4.255 1.00 0.00 C ATOM 112 CZ TYR A 7 2.999 20.339 3.645 1.00 0.00 C ATOM 113 OH TYR A 7 3.993 21.106 3.083 1.00 0.00 O ATOM 0 H TYR A 7 -1.553 16.634 7.076 1.00 0.00 H new ATOM 0 HA TYR A 7 1.367 16.916 6.451 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.430 17.196 4.710 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.992 18.603 5.591 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.116 17.132 4.115 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.093 20.682 5.295 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.903 18.483 3.117 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.882 22.029 4.295 1.00 0.00 H new ATOM 0 HH TYR A 7 3.785 22.055 3.209 1.00 0.00 H new ATOM 123 N LYS A 8 1.143 18.025 8.856 1.00 0.00 N ATOM 124 CA LYS A 8 1.371 18.877 10.063 1.00 0.00 C ATOM 125 C LYS A 8 0.212 19.782 10.485 1.00 0.00 C ATOM 126 O LYS A 8 0.411 20.728 11.221 1.00 0.00 O ATOM 127 CB LYS A 8 2.622 19.722 9.784 1.00 0.00 C ATOM 128 CG LYS A 8 3.863 18.816 9.483 1.00 0.00 C ATOM 129 CD LYS A 8 4.993 19.042 10.528 1.00 0.00 C ATOM 130 CE LYS A 8 4.534 18.559 11.923 1.00 0.00 C ATOM 131 NZ LYS A 8 5.601 18.834 12.947 1.00 0.00 N ATOM 0 H LYS A 8 1.527 17.084 8.944 1.00 0.00 H new ATOM 0 HA LYS A 8 1.484 18.199 10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.436 20.382 8.937 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.833 20.358 10.643 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.562 17.768 9.490 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.240 19.032 8.483 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.891 18.503 10.226 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.254 20.099 10.569 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.611 19.065 12.205 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.316 17.491 11.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.280 18.505 13.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.473 18.332 12.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.789 19.856 12.987 1.00 0.00 H new ATOM 145 N GLN A 9 -0.955 19.462 10.015 1.00 0.00 N ATOM 146 CA GLN A 9 -2.166 20.252 10.354 1.00 0.00 C ATOM 147 C GLN A 9 -3.398 19.493 9.856 1.00 0.00 C ATOM 148 O GLN A 9 -4.364 19.331 10.572 1.00 0.00 O ATOM 149 CB GLN A 9 -2.068 21.655 9.687 1.00 0.00 C ATOM 150 CG GLN A 9 -3.120 22.595 10.318 1.00 0.00 C ATOM 151 CD GLN A 9 -2.735 22.927 11.768 1.00 0.00 C ATOM 152 OE1 GLN A 9 -2.688 22.081 12.634 1.00 0.00 O ATOM 153 NE2 GLN A 9 -2.441 24.147 12.101 1.00 0.00 N ATOM 0 H GLN A 9 -1.125 18.669 9.397 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.246 20.391 11.432 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.068 22.066 9.823 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.235 21.572 8.613 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.194 23.513 9.735 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.102 22.122 10.294 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.469 24.888 11.400 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.182 24.365 13.063 1.00 0.00 H new ATOM 162 N ARG A 10 -3.343 19.043 8.633 1.00 0.00 N ATOM 163 CA ARG A 10 -4.470 18.296 8.047 1.00 0.00 C ATOM 164 C ARG A 10 -4.091 16.827 8.157 1.00 0.00 C ATOM 165 O ARG A 10 -2.926 16.536 8.303 1.00 0.00 O ATOM 166 CB ARG A 10 -4.573 18.689 6.599 1.00 0.00 C ATOM 167 CG ARG A 10 -3.422 17.996 5.817 1.00 0.00 C ATOM 168 CD ARG A 10 -3.159 18.505 4.416 1.00 0.00 C ATOM 169 NE ARG A 10 -4.376 18.314 3.581 1.00 0.00 N ATOM 170 CZ ARG A 10 -4.667 19.249 2.746 1.00 0.00 C ATOM 171 NH1 ARG A 10 -3.925 19.314 1.685 1.00 0.00 N ATOM 172 NH2 ARG A 10 -5.654 20.043 3.017 1.00 0.00 N ATOM 0 H ARG A 10 -2.545 19.169 8.010 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.420 18.495 8.542 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.540 18.391 6.193 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.504 19.772 6.494 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.504 18.100 6.396 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.643 16.930 5.758 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.888 19.560 4.446 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.316 17.972 3.976 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.954 17.478 3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.165 18.647 1.553 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.102 20.032 0.982 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.185 19.921 3.879 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.900 20.790 2.368 1.00 0.00 H new ATOM 186 N CYS A 11 -5.058 15.974 8.060 1.00 0.00 N ATOM 187 CA CYS A 11 -4.854 14.512 8.136 1.00 0.00 C ATOM 188 C CYS A 11 -5.616 13.844 6.998 1.00 0.00 C ATOM 189 O CYS A 11 -6.784 14.100 6.776 1.00 0.00 O ATOM 190 CB CYS A 11 -5.327 14.042 9.469 1.00 0.00 C ATOM 191 SG CYS A 11 -4.362 14.637 10.884 1.00 0.00 S ATOM 0 H CYS A 11 -6.032 16.246 7.924 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.801 14.253 8.030 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.363 14.354 9.600 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.318 12.952 9.476 1.00 0.00 H new ATOM 196 N VAL A 12 -4.885 13.014 6.317 1.00 0.00 N ATOM 197 CA VAL A 12 -5.333 12.228 5.163 1.00 0.00 C ATOM 198 C VAL A 12 -4.874 10.778 5.248 1.00 0.00 C ATOM 199 O VAL A 12 -4.183 10.346 6.151 1.00 0.00 O ATOM 200 CB VAL A 12 -4.748 12.848 3.890 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.538 14.075 3.512 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.281 13.166 4.091 1.00 0.00 C ATOM 0 H VAL A 12 -3.906 12.844 6.548 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.423 12.240 5.150 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.820 12.135 3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.119 14.513 2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.577 13.798 3.334 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.490 14.802 4.322 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.876 13.606 3.180 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.171 13.871 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.739 12.250 4.323 1.00 0.00 H new ATOM 212 N THR A 13 -5.295 10.092 4.232 1.00 0.00 N ATOM 213 CA THR A 13 -4.981 8.669 4.061 1.00 0.00 C ATOM 214 C THR A 13 -4.270 8.691 2.712 1.00 0.00 C ATOM 215 O THR A 13 -4.690 9.411 1.824 1.00 0.00 O ATOM 216 CB THR A 13 -6.267 7.901 3.983 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.868 8.065 5.262 1.00 0.00 O ATOM 218 CG2 THR A 13 -6.006 6.421 3.859 1.00 0.00 C ATOM 0 H THR A 13 -5.868 10.484 3.485 1.00 0.00 H new ATOM 0 HA THR A 13 -4.394 8.211 4.857 1.00 0.00 H new ATOM 0 HB THR A 13 -6.860 8.246 3.136 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.723 7.587 5.285 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.955 5.888 3.804 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.429 6.228 2.955 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.446 6.076 4.728 1.00 0.00 H new ATOM 226 N TYR A 14 -3.225 7.925 2.597 1.00 0.00 N ATOM 227 CA TYR A 14 -2.440 7.833 1.353 1.00 0.00 C ATOM 228 C TYR A 14 -2.447 6.341 1.092 1.00 0.00 C ATOM 229 O TYR A 14 -2.122 5.578 1.981 1.00 0.00 O ATOM 230 CB TYR A 14 -1.015 8.326 1.595 1.00 0.00 C ATOM 231 CG TYR A 14 -0.700 9.762 1.089 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.647 10.772 0.977 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.604 10.061 0.740 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.284 12.039 0.527 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.958 11.318 0.293 1.00 0.00 C ATOM 236 CZ TYR A 14 0.020 12.322 0.180 1.00 0.00 C ATOM 237 OH TYR A 14 0.382 13.575 -0.279 1.00 0.00 O ATOM 0 H TYR A 14 -2.874 7.336 3.352 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.833 8.428 0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.814 8.286 2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.324 7.633 1.115 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.675 10.573 1.242 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.361 9.295 0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.035 12.811 0.449 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.986 11.518 0.028 1.00 0.00 H new ATOM 0 HH TYR A 14 1.343 13.587 -0.473 1.00 0.00 H new ATOM 247 N CYS A 15 -2.820 5.991 -0.102 1.00 0.00 N ATOM 248 CA CYS A 15 -2.876 4.573 -0.519 1.00 0.00 C ATOM 249 C CYS A 15 -1.929 4.534 -1.685 1.00 0.00 C ATOM 250 O CYS A 15 -2.111 5.221 -2.673 1.00 0.00 O ATOM 251 CB CYS A 15 -4.275 4.186 -0.976 1.00 0.00 C ATOM 252 SG CYS A 15 -5.566 4.065 0.290 1.00 0.00 S ATOM 0 H CYS A 15 -3.097 6.653 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.621 3.885 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.600 4.915 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.209 3.223 -1.482 1.00 0.00 H new ATOM 257 N ARG A 16 -0.926 3.734 -1.515 1.00 0.00 N ATOM 258 CA ARG A 16 0.082 3.597 -2.586 1.00 0.00 C ATOM 259 C ARG A 16 -0.570 2.926 -3.816 1.00 0.00 C ATOM 260 O ARG A 16 -1.565 2.237 -3.733 1.00 0.00 O ATOM 261 CB ARG A 16 1.253 2.726 -2.046 1.00 0.00 C ATOM 262 CG ARG A 16 2.345 2.525 -3.120 1.00 0.00 C ATOM 263 CD ARG A 16 2.991 3.880 -3.464 1.00 0.00 C ATOM 264 NE ARG A 16 3.374 3.865 -4.911 1.00 0.00 N ATOM 265 CZ ARG A 16 4.624 3.986 -5.211 1.00 0.00 C ATOM 266 NH1 ARG A 16 5.171 5.141 -4.992 1.00 0.00 N ATOM 267 NH2 ARG A 16 5.240 2.956 -5.700 1.00 0.00 N ATOM 0 H ARG A 16 -0.760 3.170 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 16 0.463 4.573 -2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.688 3.202 -1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.871 1.756 -1.727 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.103 1.832 -2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.910 2.081 -4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.294 4.694 -3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.869 4.051 -2.841 1.00 0.00 H new ATOM 0 HE ARG A 16 2.667 3.762 -5.639 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.616 5.902 -4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.156 5.289 -5.212 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.737 2.079 -5.839 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.228 3.022 -5.946 1.00 0.00 H new ATOM 281 N GLY A 17 0.036 3.161 -4.941 1.00 0.00 N ATOM 282 CA GLY A 17 -0.450 2.586 -6.240 1.00 0.00 C ATOM 283 C GLY A 17 -0.592 3.614 -7.360 1.00 0.00 C ATOM 284 O GLY A 17 0.379 3.919 -8.024 1.00 0.00 O ATOM 0 H GLY A 17 0.870 3.742 -5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.241 1.807 -6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.416 2.108 -6.075 1.00 0.00 H new ATOM 288 N ARG A 18 -1.775 4.135 -7.544 1.00 0.00 N ATOM 289 CA ARG A 18 -1.995 5.143 -8.626 1.00 0.00 C ATOM 290 C ARG A 18 -2.283 6.520 -8.031 1.00 0.00 C ATOM 291 O ARG A 18 -2.065 7.521 -8.682 1.00 0.00 O ATOM 292 CB ARG A 18 -3.183 4.647 -9.513 1.00 0.00 C ATOM 293 CG ARG A 18 -3.015 5.155 -10.972 1.00 0.00 C ATOM 294 CD ARG A 18 -3.552 6.591 -11.199 1.00 0.00 C ATOM 295 NE ARG A 18 -2.754 7.163 -12.335 1.00 0.00 N ATOM 296 CZ ARG A 18 -2.128 8.308 -12.249 1.00 0.00 C ATOM 297 NH1 ARG A 18 -1.645 8.706 -11.107 1.00 0.00 N ATOM 298 NH2 ARG A 18 -2.011 9.018 -13.332 1.00 0.00 N ATOM 0 H ARG A 18 -2.602 3.907 -6.992 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.098 5.244 -9.237 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.224 3.558 -9.502 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.127 5.005 -9.102 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.958 5.126 -11.238 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.532 4.473 -11.646 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.615 6.575 -11.439 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.437 7.196 -10.300 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.698 6.638 -13.208 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.754 8.124 -10.276 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.157 9.600 -11.043 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.401 8.676 -14.210 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.529 9.916 -13.303 1.00 0.00 H new HETATM 312 N NH2 A 19 -2.771 6.632 -6.829 1.00 0.00 N TER 315 NH2 A 19