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=-0.19) 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 0.964 0.085 -0.056 1.00 44.11 N HETATM 2 CA PCA A 1 0.270 1.347 0.201 1.00 33.33 C HETATM 3 CB PCA A 1 -1.212 0.991 0.005 1.00 71.43 C HETATM 4 CG PCA A 1 -1.201 -0.494 0.383 1.00 55.14 C HETATM 5 CD PCA A 1 0.160 -0.938 -0.146 1.00 32.55 C HETATM 6 OE PCA A 1 0.511 -2.099 -0.112 1.00 73.45 O HETATM 7 C PCA A 1 0.574 1.718 1.630 1.00 73.31 C HETATM 8 O PCA A 1 0.549 0.944 2.588 1.00 14.22 O HETATM 0 H2 PCA A 1 0.785 -0.216 -1.035 1.00 44.11 H new HETATM 0 HA PCA A 1 0.555 2.185 -0.436 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.867 1.577 0.650 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.545 1.154 -1.020 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.290 -0.643 1.459 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -2.020 -1.041 -0.084 1.00 55.14 H new ATOM 15 N CYS A 2 0.899 3.001 1.745 1.00 34.35 N ATOM 16 CA CYS A 2 1.251 3.589 3.032 1.00 1.14 C ATOM 17 C CYS A 2 0.150 4.526 3.522 1.00 60.13 C ATOM 18 O CYS A 2 -0.367 5.344 2.760 1.00 12.51 O ATOM 19 CB CYS A 2 2.573 4.351 2.922 1.00 61.14 C ATOM 20 SG CYS A 2 3.993 3.311 2.453 1.00 52.14 S ATOM 0 H CYS A 2 0.926 3.654 0.962 1.00 34.35 H new ATOM 0 HA CYS A 2 1.363 2.781 3.755 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.461 5.148 2.186 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.786 4.828 3.879 1.00 61.14 H new ATOM 25 N ARG A 3 -0.202 4.399 4.797 1.00 52.34 N ATOM 26 CA ARG A 3 -1.241 5.234 5.387 1.00 73.24 C ATOM 27 C ARG A 3 -0.698 6.014 6.581 1.00 10.03 C ATOM 28 O ARG A 3 0.166 5.528 7.312 1.00 43.24 O ATOM 29 CB ARG A 3 -2.428 4.373 5.825 1.00 1.31 C ATOM 30 CG ARG A 3 -2.038 3.204 6.713 1.00 53.03 C ATOM 31 CD ARG A 3 -3.260 2.431 7.184 1.00 44.14 C ATOM 32 NE ARG A 3 -2.959 1.021 7.419 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.883 0.110 7.703 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.159 0.457 7.785 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.529 -1.154 7.903 1.00 23.32 N ATOM 0 H ARG A 3 0.216 3.727 5.440 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.575 5.945 4.631 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.143 5.000 6.357 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.936 3.992 4.939 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.372 2.536 6.166 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.483 3.571 7.576 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.640 2.878 8.102 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.051 2.513 6.438 1.00 44.14 H new ATOM 0 HE ARG A 3 -1.986 0.720 7.362 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.435 1.427 7.630 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.866 -0.246 8.003 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.548 -1.425 7.839 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.238 -1.854 8.121 1.00 23.32 H new ATOM 49 N ARG A 4 -1.210 7.226 6.772 1.00 4.43 N ATOM 50 CA ARG A 4 -0.775 8.074 7.876 1.00 11.42 C ATOM 51 C ARG A 4 -1.686 7.899 9.087 1.00 42.31 C ATOM 52 O ARG A 4 -2.910 7.975 8.973 1.00 75.25 O ATOM 53 CB ARG A 4 -0.760 9.541 7.444 1.00 40.44 C ATOM 54 CG ARG A 4 0.267 10.383 8.183 1.00 14.52 C ATOM 55 CD ARG A 4 0.042 11.869 7.950 1.00 32.45 C ATOM 56 NE ARG A 4 0.416 12.273 6.598 1.00 33.32 N ATOM 57 CZ ARG A 4 0.012 13.404 6.031 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.773 14.240 6.697 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.395 13.703 4.796 1.00 31.11 N ATOM 0 H ARG A 4 -1.926 7.642 6.177 1.00 4.43 H new ATOM 0 HA ARG A 4 0.235 7.774 8.156 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.559 9.594 6.374 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.750 9.968 7.603 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.214 10.169 9.250 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.269 10.110 7.852 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -1.007 12.108 8.123 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.623 12.441 8.673 1.00 32.45 H new ATOM 0 HE ARG A 4 1.021 11.653 6.059 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.068 14.015 7.647 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.082 15.108 6.259 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.000 13.064 4.281 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.084 14.572 4.362 1.00 31.11 H new ATOM 73 N LEU A 5 -1.081 7.664 10.247 1.00 22.32 N ATOM 74 CA LEU A 5 -1.838 7.478 11.480 1.00 33.23 C ATOM 75 C LEU A 5 -1.602 8.637 12.443 1.00 72.14 C ATOM 76 O LEU A 5 -0.512 8.786 12.998 1.00 11.43 O ATOM 77 CB LEU A 5 -1.446 6.158 12.147 1.00 41.04 C ATOM 78 CG LEU A 5 -1.519 4.912 11.263 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.155 3.669 12.062 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.906 4.771 10.653 1.00 63.04 C ATOM 0 H LEU A 5 -0.069 7.598 10.359 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.898 7.450 11.227 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.428 6.253 12.524 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.092 6.004 13.011 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.798 5.021 10.453 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.212 2.792 11.417 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.141 3.769 12.449 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.851 3.554 12.893 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.939 3.879 10.027 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.646 4.684 11.448 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.127 5.649 10.046 1.00 63.04 H new ATOM 92 N CYS A 6 -2.630 9.455 12.639 1.00 74.14 N ATOM 93 CA CYS A 6 -2.537 10.600 13.537 1.00 74.53 C ATOM 94 C CYS A 6 -3.158 10.279 14.894 1.00 73.45 C ATOM 95 O CYS A 6 -4.286 9.792 14.973 1.00 1.44 O ATOM 96 CB CYS A 6 -3.232 11.816 12.921 1.00 44.15 C ATOM 97 SG CYS A 6 -2.521 12.352 11.331 1.00 30.40 S ATOM 0 H CYS A 6 -3.538 9.346 12.188 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.482 10.829 13.685 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.287 11.583 12.775 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.183 12.645 13.627 1.00 44.15 H new ATOM 102 N TYR A 7 -2.414 10.557 15.958 1.00 23.41 N ATOM 103 CA TYR A 7 -2.891 10.297 17.312 1.00 24.13 C ATOM 104 C TYR A 7 -2.198 11.212 18.318 1.00 11.14 C ATOM 105 O TYR A 7 -0.975 11.347 18.314 1.00 61.52 O ATOM 106 CB TYR A 7 -2.651 8.834 17.687 1.00 63.54 C ATOM 107 CG TYR A 7 -3.123 8.481 19.080 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.372 7.644 19.897 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.319 8.981 19.577 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.800 7.317 21.170 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.753 8.662 20.849 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.990 7.829 21.641 1.00 2.21 C ATOM 113 OH TYR A 7 -4.420 7.507 22.908 1.00 53.23 O ATOM 0 H TYR A 7 -1.479 10.962 15.910 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.961 10.501 17.339 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.161 8.195 16.967 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.586 8.617 17.607 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.439 7.242 19.531 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.920 9.631 18.958 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.206 6.664 21.792 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.684 9.062 21.221 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.275 7.951 23.086 1.00 53.23 H new ATOM 123 N LYS A 8 -2.991 11.838 19.182 1.00 41.53 N ATOM 124 CA LYS A 8 -2.457 12.739 20.196 1.00 63.51 C ATOM 125 C LYS A 8 -1.813 13.962 19.553 1.00 70.33 C ATOM 126 O LYS A 8 -0.630 14.233 19.762 1.00 3.23 O ATOM 127 CB LYS A 8 -1.434 12.008 21.068 1.00 13.03 C ATOM 128 CG LYS A 8 -1.898 10.639 21.535 1.00 4.42 C ATOM 129 CD LYS A 8 -1.431 10.345 22.951 1.00 55.04 C ATOM 130 CE LYS A 8 -2.295 11.055 23.981 1.00 12.35 C ATOM 131 NZ LYS A 8 -1.664 11.055 25.330 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.006 11.737 19.200 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.285 13.074 20.821 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.506 11.896 20.507 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.208 12.622 21.940 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.986 10.588 21.492 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.516 9.874 20.859 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.460 9.270 23.129 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.394 10.659 23.066 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -2.470 12.083 23.662 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -3.269 10.568 24.036 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.284 11.548 26.003 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.520 10.075 25.646 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -0.746 11.542 25.284 1.00 34.54 H new ATOM 145 N GLN A 9 -2.597 14.697 18.772 1.00 54.14 N ATOM 146 CA GLN A 9 -2.102 15.892 18.099 1.00 51.01 C ATOM 147 C GLN A 9 -0.802 15.600 17.357 1.00 1.21 C ATOM 148 O GLN A 9 0.079 16.455 17.266 1.00 11.21 O ATOM 149 CB GLN A 9 -1.883 17.018 19.110 1.00 42.33 C ATOM 150 CG GLN A 9 -3.014 17.161 20.116 1.00 4.11 C ATOM 151 CD GLN A 9 -2.991 18.495 20.835 1.00 52.13 C ATOM 152 OE1 GLN A 9 -1.925 19.053 21.099 1.00 42.25 O ATOM 153 NE2 GLN A 9 -4.170 19.016 21.156 1.00 70.13 N ATOM 0 H GLN A 9 -3.578 14.486 18.589 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.851 16.206 17.372 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.951 16.837 19.646 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.764 17.959 18.573 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.969 17.046 19.602 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.947 16.357 20.849 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -5.029 18.520 20.918 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -4.217 19.912 21.640 1.00 70.13 H new ATOM 162 N ARG A 10 -0.689 14.386 16.828 1.00 53.34 N ATOM 163 CA ARG A 10 0.504 13.979 16.095 1.00 21.05 C ATOM 164 C ARG A 10 0.130 13.245 14.811 1.00 24.53 C ATOM 165 O ARG A 10 -0.987 12.746 14.672 1.00 72.10 O ATOM 166 CB ARG A 10 1.386 13.086 16.969 1.00 1.15 C ATOM 167 CG ARG A 10 1.804 13.734 18.277 1.00 61.15 C ATOM 168 CD ARG A 10 3.313 13.689 18.464 1.00 71.54 C ATOM 169 NE ARG A 10 3.696 13.838 19.865 1.00 44.34 N ATOM 170 CZ ARG A 10 4.923 13.612 20.320 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.881 13.227 19.488 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.194 13.768 21.609 1.00 3.33 N ATOM 0 H ARG A 10 -1.409 13.667 16.893 1.00 53.34 H new ATOM 0 HA ARG A 10 1.061 14.878 15.829 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.850 12.162 17.186 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.279 12.812 16.408 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.465 14.770 18.296 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.318 13.224 19.109 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.697 12.743 18.082 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.775 14.482 17.876 1.00 71.54 H new ATOM 0 HE ARG A 10 2.982 14.132 20.531 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.676 13.104 18.496 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.823 13.054 19.840 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.459 14.062 22.253 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.137 13.594 21.957 1.00 3.33 H new ATOM 186 N CYS A 11 1.071 13.186 13.874 1.00 24.11 N ATOM 187 CA CYS A 11 0.841 12.514 12.601 1.00 74.44 C ATOM 188 C CYS A 11 2.114 11.833 12.107 1.00 73.45 C ATOM 189 O CYS A 11 3.180 12.446 12.059 1.00 10.15 O ATOM 190 CB CYS A 11 0.345 13.515 11.554 1.00 45.33 C ATOM 191 SG CYS A 11 -1.400 13.994 11.752 1.00 15.22 S ATOM 0 H CYS A 11 2.000 13.596 13.973 1.00 24.11 H new ATOM 0 HA CYS A 11 0.078 11.751 12.754 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.964 14.411 11.601 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.482 13.085 10.562 1.00 45.33 H new ATOM 196 N VAL A 12 1.996 10.562 11.740 1.00 3.14 N ATOM 197 CA VAL A 12 3.136 9.797 11.249 1.00 1.24 C ATOM 198 C VAL A 12 2.741 8.921 10.065 1.00 2.14 C ATOM 199 O VAL A 12 1.590 8.499 9.946 1.00 74.23 O ATOM 200 CB VAL A 12 3.735 8.909 12.354 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.616 9.731 13.281 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.630 8.212 13.135 1.00 10.21 C ATOM 0 H VAL A 12 1.121 10.039 11.773 1.00 3.14 H new ATOM 0 HA VAL A 12 3.887 10.519 10.928 1.00 1.24 H new ATOM 0 HB VAL A 12 4.355 8.145 11.885 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.031 9.086 14.056 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.428 10.179 12.709 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.022 10.519 13.744 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.072 7.588 13.912 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.982 8.959 13.594 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.044 7.589 12.459 1.00 10.21 H new ATOM 212 N THR A 13 3.704 8.648 9.190 1.00 51.45 N ATOM 213 CA THR A 13 3.458 7.821 8.016 1.00 5.21 C ATOM 214 C THR A 13 3.767 6.356 8.299 1.00 34.22 C ATOM 215 O THR A 13 4.819 6.029 8.850 1.00 63.31 O ATOM 216 CB THR A 13 4.299 8.288 6.813 1.00 54.02 C ATOM 217 OG1 THR A 13 3.965 9.639 6.476 1.00 12.43 O ATOM 218 CG2 THR A 13 4.070 7.387 5.609 1.00 53.31 C ATOM 0 H THR A 13 4.662 8.988 9.273 1.00 51.45 H new ATOM 0 HA THR A 13 2.400 7.925 7.773 1.00 5.21 H new ATOM 0 HB THR A 13 5.351 8.234 7.091 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.505 9.929 5.711 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.675 7.737 4.772 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.355 6.365 5.860 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.016 7.412 5.331 1.00 53.31 H new ATOM 226 N TYR A 14 2.846 5.477 7.920 1.00 40.31 N ATOM 227 CA TYR A 14 3.021 4.046 8.135 1.00 64.33 C ATOM 228 C TYR A 14 2.941 3.283 6.816 1.00 32.53 C ATOM 229 O TYR A 14 2.244 3.694 5.888 1.00 41.03 O ATOM 230 CB TYR A 14 1.960 3.522 9.104 1.00 72.52 C ATOM 231 CG TYR A 14 2.404 3.529 10.550 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.666 4.723 11.210 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.561 2.342 11.254 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.073 4.734 12.531 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.966 2.343 12.575 1.00 52.02 C ATOM 236 CZ TYR A 14 3.221 3.541 13.209 1.00 62.14 C ATOM 237 OH TYR A 14 3.625 3.548 14.524 1.00 32.23 O ATOM 0 H TYR A 14 1.970 5.731 7.462 1.00 40.31 H new ATOM 0 HA TYR A 14 4.009 3.887 8.567 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.060 4.128 9.006 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.691 2.504 8.820 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.550 5.658 10.682 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.363 1.402 10.760 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.274 5.671 13.030 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.082 1.411 13.108 1.00 52.02 H new ATOM 0 HH TYR A 14 3.679 2.627 14.855 1.00 32.23 H new ATOM 247 N CYS A 15 3.662 2.168 6.741 1.00 61.20 N ATOM 248 CA CYS A 15 3.675 1.346 5.538 1.00 31.52 C ATOM 249 C CYS A 15 3.574 -0.135 5.890 1.00 31.34 C ATOM 250 O CYS A 15 4.120 -0.583 6.898 1.00 2.31 O ATOM 251 CB CYS A 15 4.951 1.603 4.732 1.00 42.25 C ATOM 252 SG CYS A 15 5.158 3.334 4.201 1.00 63.15 S ATOM 0 H CYS A 15 4.244 1.814 7.500 1.00 61.20 H new ATOM 0 HA CYS A 15 2.810 1.618 4.933 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.813 1.313 5.333 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.947 0.962 3.851 1.00 42.25 H new ATOM 257 N ARG A 16 2.871 -0.890 5.051 1.00 21.00 N ATOM 258 CA ARG A 16 2.697 -2.321 5.275 1.00 21.34 C ATOM 259 C ARG A 16 4.044 -3.009 5.473 1.00 31.24 C ATOM 260 O ARG A 16 4.166 -3.944 6.263 1.00 44.23 O ATOM 261 CB ARG A 16 1.957 -2.956 4.096 1.00 0.01 C ATOM 262 CG ARG A 16 2.487 -2.522 2.739 1.00 33.34 C ATOM 263 CD ARG A 16 2.300 -3.611 1.694 1.00 61.15 C ATOM 264 NE ARG A 16 2.998 -4.842 2.055 1.00 4.22 N ATOM 265 CZ ARG A 16 2.726 -6.026 1.517 1.00 51.31 C ATOM 266 NH1 ARG A 16 1.777 -6.139 0.598 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.406 -7.100 1.897 1.00 60.23 N ATOM 0 H ARG A 16 2.413 -0.535 4.211 1.00 21.00 H new ATOM 0 HA ARG A 16 2.105 -2.452 6.181 1.00 21.34 H new ATOM 0 HB2 ARG A 16 2.029 -4.041 4.175 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.899 -2.701 4.162 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.972 -1.616 2.419 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.545 -2.274 2.823 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.237 -3.819 1.574 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.666 -3.256 0.731 1.00 61.15 H new ATOM 0 HE ARG A 16 3.735 -4.790 2.759 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.253 -5.315 0.302 1.00 71.24 H new ATOM 0 HH12 ARG A 16 1.571 -7.050 0.187 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.138 -7.017 2.602 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.197 -8.009 1.484 1.00 60.23 H new ATOM 281 N GLY A 17 5.056 -2.537 4.750 1.00 63.25 N ATOM 282 CA GLY A 17 6.380 -3.118 4.861 1.00 42.35 C ATOM 283 C GLY A 17 7.357 -2.205 5.575 1.00 12.44 C ATOM 284 O GLY A 17 8.489 -2.023 5.127 1.00 52.12 O ATOM 0 H GLY A 17 4.981 -1.763 4.090 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.314 -4.065 5.397 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.759 -3.342 3.864 1.00 42.35 H new ATOM 288 N ARG A 18 6.918 -1.628 6.690 1.00 71.44 N ATOM 289 CA ARG A 18 7.761 -0.727 7.465 1.00 45.41 C ATOM 290 C ARG A 18 8.726 -1.510 8.349 1.00 13.24 C ATOM 291 O ARG A 18 8.727 -1.358 9.571 1.00 33.50 O ATOM 292 CB ARG A 18 6.897 0.197 8.328 1.00 32.32 C ATOM 293 CG ARG A 18 7.652 1.392 8.885 1.00 34.21 C ATOM 294 CD ARG A 18 7.063 1.856 10.208 1.00 3.52 C ATOM 295 NE ARG A 18 8.070 2.468 11.070 1.00 24.41 N ATOM 296 CZ ARG A 18 7.811 2.929 12.290 1.00 3.14 C ATOM 297 NH1 ARG A 18 6.584 2.847 12.786 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 8.780 3.472 13.014 1.00 5.04 N ATOM 0 H ARG A 18 5.984 -1.769 7.076 1.00 71.44 H new ATOM 0 HA ARG A 18 8.343 -0.124 6.768 1.00 45.41 H new ATOM 0 HB2 ARG A 18 6.056 0.554 7.733 1.00 32.32 H new ATOM 0 HB3 ARG A 18 6.481 -0.377 9.156 1.00 32.32 H new ATOM 0 HG2 ARG A 18 8.700 1.128 9.025 1.00 34.21 H new ATOM 0 HG3 ARG A 18 7.622 2.210 8.165 1.00 34.21 H new ATOM 0 HD2 ARG A 18 6.264 2.573 10.018 1.00 3.52 H new ATOM 0 HD3 ARG A 18 6.613 1.007 10.722 1.00 3.52 H new ATOM 0 HE ARG A 18 9.024 2.546 10.717 1.00 24.41 H new ATOM 0 HH11 ARG A 18 5.837 2.430 12.231 1.00 52.31 H new ATOM 0 HH12 ARG A 18 6.388 3.201 13.722 1.00 52.31 H new ATOM 0 HH21 ARG A 18 9.725 3.536 12.635 1.00 5.04 H new ATOM 0 HH22 ARG A 18 8.581 3.825 13.950 1.00 5.04 H new HETATM 312 N NH2 A 19 9.546 -2.348 7.723 1.00 22.22 N TER 315 NH2 A 19