USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ -91:sc= 0.686 (180deg=-0.0839) 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=-0.0085) 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 0.097 0.846 -0.470 1.00 0.00 N HETATM 2 CA PCA A 1 -0.804 0.455 0.623 1.00 0.00 C HETATM 3 CB PCA A 1 0.085 -0.405 1.538 1.00 0.00 C HETATM 4 CG PCA A 1 1.463 0.179 1.232 1.00 0.00 C HETATM 5 CD PCA A 1 1.334 0.492 -0.255 1.00 0.00 C HETATM 6 OE PCA A 1 2.288 0.852 -0.914 1.00 0.00 O HETATM 7 C PCA A 1 -1.291 1.711 1.314 1.00 0.00 C HETATM 8 O PCA A 1 -0.722 2.779 1.186 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.451 0.964 -1.346 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.692 -0.093 0.309 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.183 -0.302 2.590 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.023 -1.466 1.296 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.671 1.071 1.823 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.264 -0.532 1.434 1.00 0.00 H new ATOM 15 N CYS A 2 -2.352 1.482 2.013 1.00 0.00 N ATOM 16 CA CYS A 2 -3.031 2.547 2.792 1.00 0.00 C ATOM 17 C CYS A 2 -2.650 2.648 4.281 1.00 0.00 C ATOM 18 O CYS A 2 -2.838 1.745 5.079 1.00 0.00 O ATOM 19 CB CYS A 2 -4.517 2.323 2.680 1.00 0.00 C ATOM 20 SG CYS A 2 -5.300 2.233 1.051 1.00 0.00 S ATOM 0 H CYS A 2 -2.797 0.567 2.082 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.700 3.491 2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.744 1.393 3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.008 3.125 3.231 1.00 0.00 H new ATOM 25 N ARG A 3 -2.105 3.803 4.558 1.00 0.00 N ATOM 26 CA ARG A 3 -1.633 4.224 5.893 1.00 0.00 C ATOM 27 C ARG A 3 -2.156 5.651 6.143 1.00 0.00 C ATOM 28 O ARG A 3 -2.679 6.275 5.235 1.00 0.00 O ATOM 29 CB ARG A 3 -0.137 4.206 5.845 1.00 0.00 C ATOM 30 CG ARG A 3 0.352 5.212 4.770 1.00 0.00 C ATOM 31 CD ARG A 3 1.865 5.229 4.717 1.00 0.00 C ATOM 32 NE ARG A 3 2.214 6.104 3.560 1.00 0.00 N ATOM 33 CZ ARG A 3 3.002 7.128 3.704 1.00 0.00 C ATOM 34 NH1 ARG A 3 4.272 6.887 3.651 1.00 0.00 N ATOM 35 NH2 ARG A 3 2.489 8.312 3.891 1.00 0.00 N ATOM 0 H ARG A 3 -1.963 4.520 3.846 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.985 3.573 6.693 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.273 4.470 6.820 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.219 3.203 5.610 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.050 4.937 3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.022 6.210 4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.286 5.618 5.644 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.264 4.224 4.583 1.00 0.00 H new ATOM 0 HE ARG A 3 1.827 5.895 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.605 5.934 3.503 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.941 7.650 3.757 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.476 8.430 3.923 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.100 9.121 4.005 1.00 0.00 H new ATOM 49 N ARG A 4 -1.979 6.142 7.344 1.00 0.00 N ATOM 50 CA ARG A 4 -2.458 7.526 7.655 1.00 0.00 C ATOM 51 C ARG A 4 -1.201 8.403 7.739 1.00 0.00 C ATOM 52 O ARG A 4 -0.156 7.947 8.167 1.00 0.00 O ATOM 53 CB ARG A 4 -3.212 7.542 9.005 1.00 0.00 C ATOM 54 CG ARG A 4 -4.216 8.718 8.954 1.00 0.00 C ATOM 55 CD ARG A 4 -5.049 8.799 10.237 1.00 0.00 C ATOM 56 NE ARG A 4 -4.156 9.217 11.368 1.00 0.00 N ATOM 57 CZ ARG A 4 -4.371 10.361 11.949 1.00 0.00 C ATOM 58 NH1 ARG A 4 -5.490 10.476 12.595 1.00 0.00 N ATOM 59 NH2 ARG A 4 -3.491 11.307 11.863 1.00 0.00 N ATOM 0 H ARG A 4 -1.528 5.651 8.116 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.147 7.889 6.893 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.733 6.598 9.166 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.515 7.667 9.834 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.676 9.654 8.810 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.877 8.597 8.096 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.862 9.514 10.114 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.504 7.832 10.453 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.393 8.614 11.676 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.144 9.694 12.626 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.716 11.349 13.072 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.629 11.155 11.340 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.660 12.204 12.319 1.00 0.00 H new ATOM 73 N LEU A 5 -1.360 9.634 7.328 1.00 0.00 N ATOM 74 CA LEU A 5 -0.256 10.642 7.321 1.00 0.00 C ATOM 75 C LEU A 5 -0.850 11.967 7.810 1.00 0.00 C ATOM 76 O LEU A 5 -2.053 12.132 7.751 1.00 0.00 O ATOM 77 CB LEU A 5 0.268 10.755 5.841 1.00 0.00 C ATOM 78 CG LEU A 5 -0.252 12.033 5.085 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.735 13.172 5.187 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.494 11.724 3.630 1.00 0.00 C ATOM 0 H LEU A 5 -2.248 9.997 6.982 1.00 0.00 H new ATOM 0 HA LEU A 5 0.577 10.367 7.968 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.358 10.767 5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.037 9.867 5.288 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.187 12.332 5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.346 14.040 4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.888 13.428 6.235 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.685 12.871 4.745 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.853 12.619 3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.437 11.394 3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.241 10.935 3.545 1.00 0.00 H new ATOM 92 N CYS A 6 -0.040 12.878 8.269 1.00 0.00 N ATOM 93 CA CYS A 6 -0.592 14.178 8.726 1.00 0.00 C ATOM 94 C CYS A 6 0.268 15.237 8.075 1.00 0.00 C ATOM 95 O CYS A 6 1.481 15.151 8.144 1.00 0.00 O ATOM 96 CB CYS A 6 -0.526 14.259 10.236 1.00 0.00 C ATOM 97 SG CYS A 6 -1.638 13.155 11.156 1.00 0.00 S ATOM 0 H CYS A 6 0.972 12.779 8.347 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.639 14.307 8.451 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.498 14.047 10.545 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.742 15.285 10.532 1.00 0.00 H new ATOM 102 N TYR A 7 -0.352 16.226 7.477 1.00 0.00 N ATOM 103 CA TYR A 7 0.484 17.262 6.822 1.00 0.00 C ATOM 104 C TYR A 7 0.718 18.331 7.884 1.00 0.00 C ATOM 105 O TYR A 7 0.165 19.412 7.832 1.00 0.00 O ATOM 106 CB TYR A 7 -0.280 17.822 5.603 1.00 0.00 C ATOM 107 CG TYR A 7 0.627 18.750 4.806 1.00 0.00 C ATOM 108 CD1 TYR A 7 1.591 18.243 3.960 1.00 0.00 C ATOM 109 CD2 TYR A 7 0.479 20.116 4.929 1.00 0.00 C ATOM 110 CE1 TYR A 7 2.396 19.095 3.242 1.00 0.00 C ATOM 111 CE2 TYR A 7 1.284 20.963 4.212 1.00 0.00 C ATOM 112 CZ TYR A 7 2.243 20.461 3.369 1.00 0.00 C ATOM 113 OH TYR A 7 3.032 21.342 2.665 1.00 0.00 O ATOM 0 H TYR A 7 -1.362 16.354 7.418 1.00 0.00 H new ATOM 0 HA TYR A 7 1.436 16.878 6.456 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.624 17.003 4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.167 18.362 5.935 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.714 17.175 3.861 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.273 20.519 5.592 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.148 18.696 2.578 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.163 22.032 4.311 1.00 0.00 H new ATOM 0 HH TYR A 7 2.774 22.261 2.886 1.00 0.00 H new ATOM 123 N LYS A 8 1.535 17.954 8.833 1.00 0.00 N ATOM 124 CA LYS A 8 1.920 18.827 9.990 1.00 0.00 C ATOM 125 C LYS A 8 0.817 19.676 10.640 1.00 0.00 C ATOM 126 O LYS A 8 1.109 20.542 11.440 1.00 0.00 O ATOM 127 CB LYS A 8 3.052 19.748 9.508 1.00 0.00 C ATOM 128 CG LYS A 8 4.269 18.895 9.038 1.00 0.00 C ATOM 129 CD LYS A 8 5.517 19.154 9.927 1.00 0.00 C ATOM 130 CE LYS A 8 5.227 18.746 11.392 1.00 0.00 C ATOM 131 NZ LYS A 8 6.453 18.956 12.232 1.00 0.00 N ATOM 0 H LYS A 8 1.972 17.033 8.855 1.00 0.00 H new ATOM 0 HA LYS A 8 2.207 18.141 10.787 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.699 20.375 8.689 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.356 20.417 10.313 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.009 17.837 9.072 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.503 19.133 8.000 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.367 18.588 9.546 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.791 20.208 9.883 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.400 19.336 11.786 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.921 17.701 11.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.252 18.680 13.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.231 18.374 11.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.726 19.959 12.203 1.00 0.00 H new ATOM 145 N GLN A 9 -0.404 19.413 10.293 1.00 0.00 N ATOM 146 CA GLN A 9 -1.552 20.158 10.856 1.00 0.00 C ATOM 147 C GLN A 9 -2.763 19.261 10.667 1.00 0.00 C ATOM 148 O GLN A 9 -3.500 18.970 11.585 1.00 0.00 O ATOM 149 CB GLN A 9 -1.731 21.503 10.094 1.00 0.00 C ATOM 150 CG GLN A 9 -2.909 22.307 10.708 1.00 0.00 C ATOM 151 CD GLN A 9 -3.081 23.621 9.942 1.00 0.00 C ATOM 152 OE1 GLN A 9 -3.247 23.631 8.742 1.00 0.00 O ATOM 153 NE2 GLN A 9 -3.056 24.760 10.569 1.00 0.00 N ATOM 0 H GLN A 9 -0.661 18.690 9.621 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.407 20.401 11.909 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.813 22.087 10.150 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.922 21.310 9.038 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.827 21.722 10.660 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.715 22.510 11.761 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.918 24.783 11.579 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.174 25.630 10.050 1.00 0.00 H new ATOM 162 N ARG A 10 -2.914 18.834 9.448 1.00 0.00 N ATOM 163 CA ARG A 10 -4.033 17.966 9.080 1.00 0.00 C ATOM 164 C ARG A 10 -3.575 16.529 8.996 1.00 0.00 C ATOM 165 O ARG A 10 -2.395 16.268 8.970 1.00 0.00 O ATOM 166 CB ARG A 10 -4.490 18.479 7.765 1.00 0.00 C ATOM 167 CG ARG A 10 -3.655 17.936 6.611 1.00 0.00 C ATOM 168 CD ARG A 10 -3.840 18.798 5.368 1.00 0.00 C ATOM 169 NE ARG A 10 -3.468 17.931 4.213 1.00 0.00 N ATOM 170 CZ ARG A 10 -4.284 17.823 3.208 1.00 0.00 C ATOM 171 NH1 ARG A 10 -5.338 17.078 3.352 1.00 0.00 N ATOM 172 NH2 ARG A 10 -3.995 18.476 2.123 1.00 0.00 N ATOM 0 H ARG A 10 -2.284 19.064 8.679 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.840 17.979 9.813 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.535 18.207 7.614 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.441 19.568 7.765 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.602 17.916 6.894 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.947 16.908 6.395 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.870 19.144 5.282 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.209 19.685 5.410 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.581 17.427 4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.506 16.598 4.236 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.998 16.973 2.581 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.152 19.048 2.082 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.611 18.416 1.312 1.00 0.00 H new ATOM 186 N CYS A 11 -4.530 15.652 8.938 1.00 0.00 N ATOM 187 CA CYS A 11 -4.295 14.200 8.842 1.00 0.00 C ATOM 188 C CYS A 11 -5.212 13.657 7.757 1.00 0.00 C ATOM 189 O CYS A 11 -6.370 14.017 7.667 1.00 0.00 O ATOM 190 CB CYS A 11 -4.560 13.604 10.195 1.00 0.00 C ATOM 191 SG CYS A 11 -3.392 14.112 11.490 1.00 0.00 S ATOM 0 H CYS A 11 -5.518 15.905 8.955 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.271 13.948 8.567 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.568 13.878 10.506 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.537 12.518 10.109 1.00 0.00 H new ATOM 196 N VAL A 12 -4.628 12.811 6.963 1.00 0.00 N ATOM 197 CA VAL A 12 -5.287 12.148 5.831 1.00 0.00 C ATOM 198 C VAL A 12 -4.727 10.751 5.717 1.00 0.00 C ATOM 199 O VAL A 12 -3.898 10.330 6.495 1.00 0.00 O ATOM 200 CB VAL A 12 -4.988 12.921 4.549 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.950 14.074 4.412 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.549 13.389 4.525 1.00 0.00 C ATOM 0 H VAL A 12 -3.650 12.541 7.071 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.366 12.114 5.984 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.124 12.259 3.694 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.732 14.622 3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.971 13.694 4.374 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.843 14.741 5.268 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.360 13.937 3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.364 14.041 5.379 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.885 12.526 4.577 1.00 0.00 H new ATOM 212 N THR A 13 -5.196 10.082 4.719 1.00 0.00 N ATOM 213 CA THR A 13 -4.765 8.701 4.442 1.00 0.00 C ATOM 214 C THR A 13 -4.044 8.744 3.097 1.00 0.00 C ATOM 215 O THR A 13 -4.385 9.549 2.251 1.00 0.00 O ATOM 216 CB THR A 13 -6.026 7.880 4.404 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.586 8.071 5.698 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.736 6.403 4.308 1.00 0.00 C ATOM 0 H THR A 13 -5.884 10.448 4.061 1.00 0.00 H new ATOM 0 HA THR A 13 -4.089 8.269 5.180 1.00 0.00 H new ATOM 0 HB THR A 13 -6.646 8.172 3.556 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.424 7.568 5.769 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.674 5.849 4.283 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.171 6.201 3.398 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.152 6.090 5.174 1.00 0.00 H new ATOM 226 N TYR A 14 -3.072 7.893 2.942 1.00 0.00 N ATOM 227 CA TYR A 14 -2.299 7.820 1.692 1.00 0.00 C ATOM 228 C TYR A 14 -2.305 6.335 1.390 1.00 0.00 C ATOM 229 O TYR A 14 -1.952 5.542 2.246 1.00 0.00 O ATOM 230 CB TYR A 14 -0.877 8.346 1.946 1.00 0.00 C ATOM 231 CG TYR A 14 -0.593 9.732 1.295 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.607 10.614 0.936 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.716 10.134 1.069 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.318 11.844 0.379 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.995 11.372 0.512 1.00 0.00 C ATOM 236 CZ TYR A 14 -0.018 12.236 0.161 1.00 0.00 C ATOM 237 OH TYR A 14 0.251 13.470 -0.400 1.00 0.00 O ATOM 0 H TYR A 14 -2.779 7.228 3.658 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.698 8.413 0.869 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.714 8.420 3.021 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.158 7.621 1.564 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.637 10.332 1.096 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.529 9.473 1.331 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.126 12.509 0.110 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.022 11.663 0.351 1.00 0.00 H new ATOM 0 HH TYR A 14 1.220 13.587 -0.483 1.00 0.00 H new ATOM 247 N CYS A 15 -2.714 6.043 0.190 1.00 0.00 N ATOM 248 CA CYS A 15 -2.794 4.655 -0.313 1.00 0.00 C ATOM 249 C CYS A 15 -1.841 4.676 -1.493 1.00 0.00 C ATOM 250 O CYS A 15 -2.107 5.361 -2.462 1.00 0.00 O ATOM 251 CB CYS A 15 -4.219 4.336 -0.777 1.00 0.00 C ATOM 252 SG CYS A 15 -5.512 4.160 0.478 1.00 0.00 S ATOM 0 H CYS A 15 -3.008 6.745 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.544 3.903 0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.528 5.123 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.183 3.409 -1.349 1.00 0.00 H new ATOM 257 N ARG A 16 -0.760 3.958 -1.395 1.00 0.00 N ATOM 258 CA ARG A 16 0.200 3.953 -2.540 1.00 0.00 C ATOM 259 C ARG A 16 -0.197 2.830 -3.500 1.00 0.00 C ATOM 260 O ARG A 16 -0.547 1.728 -3.125 1.00 0.00 O ATOM 261 CB ARG A 16 1.618 3.727 -2.003 1.00 0.00 C ATOM 262 CG ARG A 16 2.678 3.477 -3.118 1.00 0.00 C ATOM 263 CD ARG A 16 2.852 4.687 -4.065 1.00 0.00 C ATOM 264 NE ARG A 16 3.679 5.734 -3.384 1.00 0.00 N ATOM 265 CZ ARG A 16 4.752 6.147 -3.988 1.00 0.00 C ATOM 266 NH1 ARG A 16 5.833 5.429 -3.907 1.00 0.00 N ATOM 267 NH2 ARG A 16 4.682 7.258 -4.652 1.00 0.00 N ATOM 0 H ARG A 16 -0.499 3.385 -0.593 1.00 0.00 H new ATOM 0 HA ARG A 16 0.175 4.905 -3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.918 4.596 -1.417 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.608 2.873 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.637 3.244 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.385 2.604 -3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.333 4.372 -4.991 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.878 5.095 -4.335 1.00 0.00 H new ATOM 0 HE ARG A 16 3.408 6.110 -2.475 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.828 4.558 -3.376 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.686 5.737 -4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.804 7.777 -4.687 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.505 7.614 -5.139 1.00 0.00 H new ATOM 281 N GLY A 17 -0.097 3.202 -4.739 1.00 0.00 N ATOM 282 CA GLY A 17 -0.424 2.328 -5.906 1.00 0.00 C ATOM 283 C GLY A 17 -1.276 3.223 -6.822 1.00 0.00 C ATOM 284 O GLY A 17 -1.424 4.390 -6.510 1.00 0.00 O ATOM 0 H GLY A 17 0.217 4.134 -5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.479 1.985 -6.412 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.973 1.439 -5.596 1.00 0.00 H new ATOM 288 N ARG A 18 -1.800 2.696 -7.897 1.00 0.00 N ATOM 289 CA ARG A 18 -2.636 3.532 -8.820 1.00 0.00 C ATOM 290 C ARG A 18 -4.034 2.896 -8.831 1.00 0.00 C ATOM 291 O ARG A 18 -4.545 2.451 -9.839 1.00 0.00 O ATOM 292 CB ARG A 18 -1.960 3.515 -10.229 1.00 0.00 C ATOM 293 CG ARG A 18 -2.417 4.705 -11.135 1.00 0.00 C ATOM 294 CD ARG A 18 -3.919 4.619 -11.495 1.00 0.00 C ATOM 295 NE ARG A 18 -4.231 5.711 -12.473 1.00 0.00 N ATOM 296 CZ ARG A 18 -4.705 5.406 -13.642 1.00 0.00 C ATOM 297 NH1 ARG A 18 -5.994 5.322 -13.771 1.00 0.00 N ATOM 298 NH2 ARG A 18 -3.856 5.201 -14.603 1.00 0.00 N ATOM 0 H ARG A 18 -1.687 1.722 -8.179 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.720 4.573 -8.509 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.877 3.551 -10.108 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.193 2.574 -10.728 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.221 5.647 -10.622 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.825 4.711 -12.050 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.151 3.645 -11.926 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.531 4.725 -10.599 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.072 6.687 -12.222 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.599 5.494 -12.968 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.402 5.084 -14.675 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.855 5.282 -14.425 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.190 4.959 -15.536 1.00 0.00 H new HETATM 312 N NH2 A 19 -4.697 2.828 -7.718 1.00 0.00 N TER 315 NH2 A 19