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 (180deg=0) 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= 0 X(o=0,f=-0.14) 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 -0.805 0.169 -0.880 1.00 0.00 N HETATM 2 CA PCA A 1 -1.305 -0.191 0.470 1.00 0.00 C HETATM 3 CB PCA A 1 -0.115 -0.889 1.138 1.00 0.00 C HETATM 4 CG PCA A 1 1.056 -0.275 0.369 1.00 0.00 C HETATM 5 CD PCA A 1 0.467 -0.075 -1.028 1.00 0.00 C HETATM 6 OE PCA A 1 1.136 0.395 -1.924 1.00 0.00 O HETATM 7 C PCA A 1 -1.647 1.166 1.079 1.00 0.00 C HETATM 8 O PCA A 1 -1.126 2.164 0.614 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.538 -0.695 -1.393 1.00 0.00 H new HETATM 0 HA PCA A 1 -2.171 -0.849 0.543 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.061 -0.680 2.206 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.158 -1.973 1.027 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.382 0.667 0.810 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.922 -0.936 0.353 1.00 0.00 H new ATOM 15 N CYS A 2 -2.485 1.185 2.068 1.00 0.00 N ATOM 16 CA CYS A 2 -2.868 2.468 2.710 1.00 0.00 C ATOM 17 C CYS A 2 -2.264 2.685 4.114 1.00 0.00 C ATOM 18 O CYS A 2 -2.201 1.803 4.953 1.00 0.00 O ATOM 19 CB CYS A 2 -4.384 2.486 2.760 1.00 0.00 C ATOM 20 SG CYS A 2 -5.295 2.273 1.209 1.00 0.00 S ATOM 0 H CYS A 2 -2.928 0.357 2.466 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.463 3.291 2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.704 1.700 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.691 3.435 3.199 1.00 0.00 H new ATOM 25 N ARG A 3 -1.837 3.912 4.284 1.00 0.00 N ATOM 26 CA ARG A 3 -1.203 4.413 5.542 1.00 0.00 C ATOM 27 C ARG A 3 -1.902 5.753 5.836 1.00 0.00 C ATOM 28 O ARG A 3 -2.464 6.364 4.945 1.00 0.00 O ATOM 29 CB ARG A 3 0.315 4.613 5.264 1.00 0.00 C ATOM 30 CG ARG A 3 1.254 4.205 6.435 1.00 0.00 C ATOM 31 CD ARG A 3 2.028 5.406 7.059 1.00 0.00 C ATOM 32 NE ARG A 3 1.167 6.073 8.093 1.00 0.00 N ATOM 33 CZ ARG A 3 1.414 5.955 9.373 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.033 4.892 9.802 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.022 6.914 10.158 1.00 0.00 N ATOM 0 H ARG A 3 -1.908 4.625 3.558 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.303 3.735 6.389 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.587 4.035 4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.491 5.662 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.663 3.721 7.212 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.972 3.468 6.075 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.956 5.058 7.512 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.301 6.120 6.282 1.00 0.00 H new ATOM 0 HE ARG A 3 0.369 6.632 7.790 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.318 4.167 9.143 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.233 4.785 10.796 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.539 7.725 9.771 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.197 6.856 11.161 1.00 0.00 H new ATOM 49 N ARG A 4 -1.852 6.203 7.062 1.00 0.00 N ATOM 50 CA ARG A 4 -2.513 7.510 7.400 1.00 0.00 C ATOM 51 C ARG A 4 -1.394 8.505 7.711 1.00 0.00 C ATOM 52 O ARG A 4 -0.423 8.120 8.330 1.00 0.00 O ATOM 53 CB ARG A 4 -3.399 7.361 8.646 1.00 0.00 C ATOM 54 CG ARG A 4 -4.288 8.622 8.756 1.00 0.00 C ATOM 55 CD ARG A 4 -4.642 8.914 10.229 1.00 0.00 C ATOM 56 NE ARG A 4 -5.663 10.012 10.247 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.830 9.784 10.773 1.00 0.00 C ATOM 58 NH1 ARG A 4 -7.531 8.841 10.220 1.00 0.00 N ATOM 59 NH2 ARG A 4 -7.216 10.486 11.793 1.00 0.00 N ATOM 0 H ARG A 4 -1.389 5.733 7.840 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.138 7.842 6.571 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.016 6.466 8.570 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.784 7.249 9.539 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.768 9.478 8.325 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.202 8.480 8.179 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.035 8.019 10.712 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.752 9.211 10.784 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.445 10.927 9.851 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.157 8.329 9.421 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.456 8.612 10.585 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.606 11.209 12.175 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.130 10.315 12.213 1.00 0.00 H new ATOM 73 N LEU A 5 -1.547 9.730 7.296 1.00 0.00 N ATOM 74 CA LEU A 5 -0.508 10.787 7.546 1.00 0.00 C ATOM 75 C LEU A 5 -1.194 12.123 7.743 1.00 0.00 C ATOM 76 O LEU A 5 -2.382 12.207 7.522 1.00 0.00 O ATOM 77 CB LEU A 5 0.461 10.931 6.353 1.00 0.00 C ATOM 78 CG LEU A 5 -0.193 11.483 5.071 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.897 11.877 4.104 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.065 10.445 4.408 1.00 0.00 C ATOM 0 H LEU A 5 -2.365 10.058 6.782 1.00 0.00 H new ATOM 0 HA LEU A 5 0.056 10.490 8.430 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.280 11.589 6.642 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.897 9.956 6.134 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.812 12.338 5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.449 12.270 3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.527 12.642 4.558 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.503 11.004 3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.511 10.866 3.507 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.460 9.578 4.142 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.854 10.140 5.095 1.00 0.00 H new ATOM 92 N CYS A 6 -0.472 13.134 8.138 1.00 0.00 N ATOM 93 CA CYS A 6 -1.120 14.454 8.332 1.00 0.00 C ATOM 94 C CYS A 6 -0.250 15.491 7.649 1.00 0.00 C ATOM 95 O CYS A 6 0.939 15.273 7.505 1.00 0.00 O ATOM 96 CB CYS A 6 -1.249 14.656 9.844 1.00 0.00 C ATOM 97 SG CYS A 6 -2.334 13.493 10.730 1.00 0.00 S ATOM 0 H CYS A 6 0.529 13.102 8.332 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.116 14.534 7.895 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.253 14.595 10.282 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.614 15.667 10.023 1.00 0.00 H new ATOM 102 N TYR A 7 -0.818 16.599 7.243 1.00 0.00 N ATOM 103 CA TYR A 7 -0.001 17.627 6.569 1.00 0.00 C ATOM 104 C TYR A 7 0.151 18.752 7.596 1.00 0.00 C ATOM 105 O TYR A 7 -0.278 19.867 7.380 1.00 0.00 O ATOM 106 CB TYR A 7 -0.769 18.067 5.302 1.00 0.00 C ATOM 107 CG TYR A 7 0.225 18.249 4.157 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.764 17.143 3.528 1.00 0.00 C ATOM 109 CD2 TYR A 7 0.598 19.509 3.742 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.664 17.299 2.496 1.00 0.00 C ATOM 111 CE2 TYR A 7 1.499 19.663 2.711 1.00 0.00 C ATOM 112 CZ TYR A 7 2.037 18.559 2.082 1.00 0.00 C ATOM 113 OH TYR A 7 2.938 18.709 1.050 1.00 0.00 O ATOM 0 H TYR A 7 -1.806 16.826 7.353 1.00 0.00 H new ATOM 0 HA TYR A 7 0.986 17.292 6.250 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.517 17.320 5.036 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.302 18.999 5.489 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.479 16.151 3.847 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.182 20.380 4.227 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.079 16.429 2.009 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.786 20.654 2.393 1.00 0.00 H new ATOM 0 HH TYR A 7 3.090 19.663 0.884 1.00 0.00 H new ATOM 123 N LYS A 8 0.773 18.382 8.690 1.00 0.00 N ATOM 124 CA LYS A 8 1.046 19.300 9.859 1.00 0.00 C ATOM 125 C LYS A 8 -0.011 20.405 10.047 1.00 0.00 C ATOM 126 O LYS A 8 0.270 21.558 10.313 1.00 0.00 O ATOM 127 CB LYS A 8 2.409 19.922 9.635 1.00 0.00 C ATOM 128 CG LYS A 8 3.517 18.823 9.659 1.00 0.00 C ATOM 129 CD LYS A 8 4.880 19.391 9.167 1.00 0.00 C ATOM 130 CE LYS A 8 4.794 19.708 7.651 1.00 0.00 C ATOM 131 NZ LYS A 8 6.081 20.298 7.162 1.00 0.00 N ATOM 0 H LYS A 8 1.122 17.434 8.832 1.00 0.00 H new ATOM 0 HA LYS A 8 1.008 18.706 10.772 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.425 20.444 8.678 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.608 20.666 10.407 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.626 18.434 10.671 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.218 17.987 9.027 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.132 20.293 9.724 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.675 18.669 9.353 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.571 18.797 7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.975 20.403 7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.005 20.504 6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.278 21.178 7.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.855 19.622 7.321 1.00 0.00 H new ATOM 145 N GLN A 9 -1.201 19.915 9.887 1.00 0.00 N ATOM 146 CA GLN A 9 -2.482 20.670 9.992 1.00 0.00 C ATOM 147 C GLN A 9 -3.618 19.655 9.809 1.00 0.00 C ATOM 148 O GLN A 9 -4.395 19.410 10.708 1.00 0.00 O ATOM 149 CB GLN A 9 -2.589 21.757 8.879 1.00 0.00 C ATOM 150 CG GLN A 9 -2.219 23.151 9.426 1.00 0.00 C ATOM 151 CD GLN A 9 -2.413 24.173 8.304 1.00 0.00 C ATOM 152 OE1 GLN A 9 -3.462 24.260 7.703 1.00 0.00 O ATOM 153 NE2 GLN A 9 -1.444 24.971 7.975 1.00 0.00 N ATOM 0 H GLN A 9 -1.349 18.930 9.667 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.536 21.173 10.957 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.928 21.501 8.051 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.604 21.776 8.482 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.846 23.402 10.281 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.186 23.161 9.774 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.551 24.918 8.465 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.575 25.651 7.226 1.00 0.00 H new ATOM 162 N ARG A 10 -3.682 19.073 8.644 1.00 0.00 N ATOM 163 CA ARG A 10 -4.729 18.090 8.352 1.00 0.00 C ATOM 164 C ARG A 10 -4.210 16.675 8.407 1.00 0.00 C ATOM 165 O ARG A 10 -3.029 16.467 8.523 1.00 0.00 O ATOM 166 CB ARG A 10 -5.222 18.420 6.995 1.00 0.00 C ATOM 167 CG ARG A 10 -4.240 18.140 5.858 1.00 0.00 C ATOM 168 CD ARG A 10 -4.999 18.430 4.545 1.00 0.00 C ATOM 169 NE ARG A 10 -4.001 18.492 3.442 1.00 0.00 N ATOM 170 CZ ARG A 10 -4.135 17.735 2.394 1.00 0.00 C ATOM 171 NH1 ARG A 10 -3.627 16.542 2.410 1.00 0.00 N ATOM 172 NH2 ARG A 10 -4.778 18.224 1.377 1.00 0.00 N ATOM 0 H ARG A 10 -3.034 19.249 7.876 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.523 18.139 9.097 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.136 17.855 6.811 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.489 19.476 6.970 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.356 18.772 5.944 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.896 17.106 5.888 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.735 17.650 4.350 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.544 19.371 4.619 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.209 19.131 3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.131 16.210 3.237 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.724 15.936 1.596 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.156 19.170 1.420 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.905 17.662 0.535 1.00 0.00 H new ATOM 186 N CYS A 11 -5.107 15.746 8.310 1.00 0.00 N ATOM 187 CA CYS A 11 -4.790 14.311 8.335 1.00 0.00 C ATOM 188 C CYS A 11 -5.538 13.691 7.177 1.00 0.00 C ATOM 189 O CYS A 11 -6.694 13.979 6.937 1.00 0.00 O ATOM 190 CB CYS A 11 -5.199 13.759 9.650 1.00 0.00 C ATOM 191 SG CYS A 11 -4.159 14.324 11.023 1.00 0.00 S ATOM 0 H CYS A 11 -6.103 15.942 8.209 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.726 14.102 8.224 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.233 14.040 9.848 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.168 12.670 9.604 1.00 0.00 H new ATOM 196 N VAL A 12 -4.817 12.855 6.502 1.00 0.00 N ATOM 197 CA VAL A 12 -5.281 12.124 5.322 1.00 0.00 C ATOM 198 C VAL A 12 -4.832 10.684 5.348 1.00 0.00 C ATOM 199 O VAL A 12 -4.127 10.221 6.220 1.00 0.00 O ATOM 200 CB VAL A 12 -4.695 12.798 4.081 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.523 14.015 3.753 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.250 13.169 4.345 1.00 0.00 C ATOM 0 H VAL A 12 -3.851 12.641 6.750 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.371 12.140 5.309 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.719 12.120 3.228 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.115 14.505 2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.552 13.713 3.558 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.501 14.708 4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.830 13.650 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.199 13.856 5.190 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.679 12.269 4.574 1.00 0.00 H new ATOM 212 N THR A 13 -5.278 10.031 4.325 1.00 0.00 N ATOM 213 CA THR A 13 -4.968 8.618 4.108 1.00 0.00 C ATOM 214 C THR A 13 -4.235 8.676 2.766 1.00 0.00 C ATOM 215 O THR A 13 -4.601 9.434 1.883 1.00 0.00 O ATOM 216 CB THR A 13 -6.274 7.867 4.018 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.883 8.021 5.296 1.00 0.00 O ATOM 218 CG2 THR A 13 -6.033 6.384 3.899 1.00 0.00 C ATOM 0 H THR A 13 -5.870 10.444 3.604 1.00 0.00 H new ATOM 0 HA THR A 13 -4.381 8.122 4.881 1.00 0.00 H new ATOM 0 HB THR A 13 -6.852 8.233 3.169 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.745 7.554 5.306 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.989 5.864 3.836 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.449 6.181 3.001 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.486 6.033 4.774 1.00 0.00 H new ATOM 226 N TYR A 14 -3.214 7.878 2.678 1.00 0.00 N ATOM 227 CA TYR A 14 -2.393 7.791 1.466 1.00 0.00 C ATOM 228 C TYR A 14 -2.377 6.317 1.160 1.00 0.00 C ATOM 229 O TYR A 14 -2.013 5.528 2.011 1.00 0.00 O ATOM 230 CB TYR A 14 -0.988 8.287 1.767 1.00 0.00 C ATOM 231 CG TYR A 14 -0.682 9.710 1.239 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.646 10.606 0.799 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.637 10.108 1.195 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.280 11.856 0.329 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.995 11.351 0.728 1.00 0.00 C ATOM 236 CZ TYR A 14 0.043 12.241 0.287 1.00 0.00 C ATOM 237 OH TYR A 14 0.407 13.483 -0.192 1.00 0.00 O ATOM 0 H TYR A 14 -2.911 7.262 3.432 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.771 8.390 0.637 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.835 8.273 2.846 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.270 7.590 1.334 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.689 10.326 0.823 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.406 9.429 1.534 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.043 12.540 -0.010 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.038 11.632 0.707 1.00 0.00 H new ATOM 0 HH TYR A 14 1.381 13.579 -0.145 1.00 0.00 H new ATOM 247 N CYS A 15 -2.782 6.005 -0.031 1.00 0.00 N ATOM 248 CA CYS A 15 -2.812 4.604 -0.482 1.00 0.00 C ATOM 249 C CYS A 15 -1.914 4.678 -1.680 1.00 0.00 C ATOM 250 O CYS A 15 -2.180 5.427 -2.601 1.00 0.00 O ATOM 251 CB CYS A 15 -4.206 4.180 -0.907 1.00 0.00 C ATOM 252 SG CYS A 15 -5.475 4.110 0.384 1.00 0.00 S ATOM 0 H CYS A 15 -3.100 6.682 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.515 3.888 0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.548 4.867 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.135 3.194 -1.366 1.00 0.00 H new ATOM 257 N ARG A 16 -0.875 3.907 -1.630 1.00 0.00 N ATOM 258 CA ARG A 16 0.064 3.920 -2.777 1.00 0.00 C ATOM 259 C ARG A 16 -0.435 2.879 -3.798 1.00 0.00 C ATOM 260 O ARG A 16 -1.282 2.051 -3.530 1.00 0.00 O ATOM 261 CB ARG A 16 1.500 3.567 -2.267 1.00 0.00 C ATOM 262 CG ARG A 16 2.497 3.456 -3.462 1.00 0.00 C ATOM 263 CD ARG A 16 3.952 3.330 -3.000 1.00 0.00 C ATOM 264 NE ARG A 16 4.317 4.603 -2.301 1.00 0.00 N ATOM 265 CZ ARG A 16 5.131 5.428 -2.885 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.396 5.132 -2.880 1.00 0.00 N ATOM 267 NH2 ARG A 16 4.619 6.486 -3.438 1.00 0.00 N ATOM 0 H ARG A 16 -0.636 3.279 -0.862 1.00 0.00 H new ATOM 0 HA ARG A 16 0.106 4.902 -3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.843 4.333 -1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.475 2.625 -1.719 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.236 2.590 -4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.396 4.335 -4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.069 2.478 -2.330 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.611 3.158 -3.851 1.00 0.00 H new ATOM 0 HE ARG A 16 3.932 4.818 -1.381 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.718 4.276 -2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.067 5.755 -3.329 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.612 6.643 -3.403 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.224 7.160 -3.907 1.00 0.00 H new ATOM 281 N GLY A 17 0.144 2.989 -4.953 1.00 0.00 N ATOM 282 CA GLY A 17 -0.142 2.112 -6.122 1.00 0.00 C ATOM 283 C GLY A 17 -0.170 3.041 -7.326 1.00 0.00 C ATOM 284 O GLY A 17 0.859 3.275 -7.926 1.00 0.00 O ATOM 0 H GLY A 17 0.851 3.698 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.625 1.345 -6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.094 1.595 -6.002 1.00 0.00 H new ATOM 288 N ARG A 18 -1.329 3.550 -7.640 1.00 0.00 N ATOM 289 CA ARG A 18 -1.464 4.478 -8.803 1.00 0.00 C ATOM 290 C ARG A 18 -2.200 5.743 -8.353 1.00 0.00 C ATOM 291 O ARG A 18 -1.829 6.849 -8.678 1.00 0.00 O ATOM 292 CB ARG A 18 -2.247 3.763 -9.929 1.00 0.00 C ATOM 293 CG ARG A 18 -2.209 4.648 -11.198 1.00 0.00 C ATOM 294 CD ARG A 18 -2.830 3.894 -12.382 1.00 0.00 C ATOM 295 NE ARG A 18 -2.723 4.785 -13.582 1.00 0.00 N ATOM 296 CZ ARG A 18 -3.792 5.131 -14.228 1.00 0.00 C ATOM 297 NH1 ARG A 18 -4.441 6.174 -13.810 1.00 0.00 N ATOM 298 NH2 ARG A 18 -4.140 4.407 -15.247 1.00 0.00 N ATOM 0 H ARG A 18 -2.197 3.362 -7.138 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.481 4.760 -9.180 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.806 2.788 -10.135 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.278 3.588 -9.621 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.753 5.576 -11.021 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.180 4.922 -11.430 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.308 2.953 -12.554 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.872 3.648 -12.177 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.810 5.119 -13.890 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.105 6.692 -12.998 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.287 6.476 -14.294 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.578 3.598 -15.514 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.975 4.647 -15.781 1.00 0.00 H new HETATM 312 N NH2 A 19 -3.264 5.633 -7.614 1.00 0.00 N TER 315 NH2 A 19