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= -0.114 K(o=-0.11,f=-1.1!) 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 0.817 -0.087 0.094 1.00 44.11 N HETATM 2 CA PCA A 1 0.258 1.253 0.281 1.00 33.33 C HETATM 3 CB PCA A 1 -1.247 1.051 0.058 1.00 71.43 C HETATM 4 CG PCA A 1 -1.408 -0.410 0.497 1.00 55.14 C HETATM 5 CD PCA A 1 -0.090 -1.020 0.024 1.00 32.55 C HETATM 6 OE PCA A 1 0.130 -2.210 0.114 1.00 73.45 O HETATM 7 C PCA A 1 0.570 1.649 1.701 1.00 73.31 C HETATM 8 O PCA A 1 0.545 0.895 2.674 1.00 14.22 O HETATM 0 H2 PCA A 1 0.628 -0.410 -0.876 1.00 44.11 H new HETATM 0 HA PCA A 1 0.645 2.028 -0.381 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.849 1.732 0.659 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.535 1.204 -0.982 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.538 -0.502 1.575 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -2.271 -0.885 0.030 1.00 55.14 H new ATOM 15 N CYS A 2 0.897 2.934 1.790 1.00 34.35 N ATOM 16 CA CYS A 2 1.256 3.546 3.063 1.00 1.14 C ATOM 17 C CYS A 2 0.159 4.494 3.540 1.00 60.13 C ATOM 18 O CYS A 2 -0.351 5.307 2.769 1.00 12.51 O ATOM 19 CB CYS A 2 2.579 4.303 2.935 1.00 61.14 C ATOM 20 SG CYS A 2 3.983 3.263 2.419 1.00 52.14 S ATOM 0 H CYS A 2 0.921 3.572 0.994 1.00 34.35 H new ATOM 0 HA CYS A 2 1.370 2.751 3.800 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.455 5.111 2.214 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.815 4.765 3.894 1.00 61.14 H new ATOM 25 N ARG A 3 -0.198 4.383 4.816 1.00 52.34 N ATOM 26 CA ARG A 3 -1.235 5.229 5.394 1.00 73.24 C ATOM 27 C ARG A 3 -0.694 6.011 6.588 1.00 10.03 C ATOM 28 O ARG A 3 0.167 5.527 7.321 1.00 43.24 O ATOM 29 CB ARG A 3 -2.433 4.382 5.827 1.00 1.31 C ATOM 30 CG ARG A 3 -2.096 3.348 6.889 1.00 53.03 C ATOM 31 CD ARG A 3 -3.349 2.701 7.457 1.00 44.14 C ATOM 32 NE ARG A 3 -3.096 1.348 7.943 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.974 0.645 8.649 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.157 1.163 8.948 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.670 -0.580 9.057 1.00 23.32 N ATOM 0 H ARG A 3 0.215 3.716 5.468 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.557 5.938 4.631 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.214 5.040 6.208 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.842 3.874 4.954 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.452 2.581 6.459 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.534 3.822 7.694 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.734 3.313 8.273 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.121 2.671 6.688 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.196 0.919 7.729 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.395 2.104 8.636 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.829 0.620 9.490 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.761 -0.983 8.829 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.345 -1.119 9.599 1.00 23.32 H new ATOM 49 N ARG A 4 -1.205 7.224 6.774 1.00 4.43 N ATOM 50 CA ARG A 4 -0.773 8.074 7.877 1.00 11.42 C ATOM 51 C ARG A 4 -1.685 7.901 9.087 1.00 42.31 C ATOM 52 O ARG A 4 -2.909 7.980 8.972 1.00 75.25 O ATOM 53 CB ARG A 4 -0.757 9.541 7.442 1.00 40.44 C ATOM 54 CG ARG A 4 0.270 10.384 8.181 1.00 14.52 C ATOM 55 CD ARG A 4 0.044 11.869 7.946 1.00 32.45 C ATOM 56 NE ARG A 4 0.394 12.267 6.584 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.050 13.378 6.007 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.856 14.197 6.668 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.313 13.672 4.765 1.00 31.11 N ATOM 0 H ARG A 4 -1.918 7.640 6.175 1.00 4.43 H new ATOM 0 HA ARG A 4 0.236 7.775 8.159 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.554 9.592 6.372 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.747 9.969 7.600 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.217 10.171 9.249 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.272 10.111 7.851 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -1.001 12.111 8.137 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.639 12.443 8.656 1.00 32.45 H new ATOM 0 HE ARG A 4 1.013 11.659 6.048 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.137 13.975 7.623 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.195 15.049 6.222 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.933 13.045 4.253 1.00 31.11 H new ATOM 0 HH22 ARG A 4 -0.028 14.525 4.322 1.00 31.11 H new ATOM 73 N LEU A 5 -1.082 7.664 10.247 1.00 22.32 N ATOM 74 CA LEU A 5 -1.841 7.479 11.480 1.00 33.23 C ATOM 75 C LEU A 5 -1.604 8.637 12.444 1.00 72.14 C ATOM 76 O LEU A 5 -0.515 8.785 12.999 1.00 11.43 O ATOM 77 CB LEU A 5 -1.452 6.159 12.147 1.00 41.04 C ATOM 78 CG LEU A 5 -1.518 4.914 11.261 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.202 3.666 12.070 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.888 4.796 10.608 1.00 63.04 C ATOM 0 H LEU A 5 -0.071 7.595 10.360 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.901 7.453 11.225 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.436 6.254 12.530 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.104 6.004 13.007 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.770 5.011 10.474 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.254 2.790 11.423 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.199 3.749 12.489 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.926 3.563 12.878 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.917 3.905 9.981 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.654 4.722 11.380 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.076 5.677 9.994 1.00 63.04 H new ATOM 92 N CYS A 6 -2.632 9.457 12.638 1.00 74.14 N ATOM 93 CA CYS A 6 -2.538 10.602 13.536 1.00 74.53 C ATOM 94 C CYS A 6 -3.160 10.282 14.892 1.00 73.45 C ATOM 95 O CYS A 6 -4.289 9.797 14.971 1.00 1.44 O ATOM 96 CB CYS A 6 -3.230 11.818 12.920 1.00 44.15 C ATOM 97 SG CYS A 6 -2.519 12.353 11.330 1.00 30.40 S ATOM 0 H CYS A 6 -3.540 9.350 12.185 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.482 10.830 13.684 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.285 11.587 12.774 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.180 12.647 13.626 1.00 44.15 H new ATOM 102 N TYR A 7 -2.417 10.557 15.958 1.00 23.41 N ATOM 103 CA TYR A 7 -2.894 10.297 17.311 1.00 24.13 C ATOM 104 C TYR A 7 -2.200 11.210 18.318 1.00 11.14 C ATOM 105 O TYR A 7 -0.976 11.344 18.312 1.00 61.52 O ATOM 106 CB TYR A 7 -2.657 8.834 17.686 1.00 63.54 C ATOM 107 CG TYR A 7 -3.137 8.478 19.075 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.392 7.642 19.896 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.336 8.981 19.566 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.826 7.314 21.165 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.778 8.660 20.835 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.020 7.826 21.630 1.00 2.21 C ATOM 113 OH TYR A 7 -4.456 7.504 22.895 1.00 53.23 O ATOM 0 H TYR A 7 -1.481 10.960 15.911 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.964 10.503 17.337 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.163 8.196 16.962 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.591 8.617 17.613 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.456 7.241 19.535 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.932 9.634 18.945 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.235 6.661 21.790 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.712 9.060 21.202 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.313 7.947 23.068 1.00 53.23 H new ATOM 123 N LYS A 8 -2.992 11.836 19.182 1.00 41.53 N ATOM 124 CA LYS A 8 -2.456 12.735 20.198 1.00 63.51 C ATOM 125 C LYS A 8 -1.810 13.958 19.556 1.00 70.33 C ATOM 126 O LYS A 8 -0.628 14.227 19.766 1.00 3.23 O ATOM 127 CB LYS A 8 -1.434 12.002 21.069 1.00 13.03 C ATOM 128 CG LYS A 8 -1.899 10.633 21.533 1.00 4.42 C ATOM 129 CD LYS A 8 -1.429 10.333 22.947 1.00 55.04 C ATOM 130 CE LYS A 8 -2.426 10.828 23.983 1.00 12.35 C ATOM 131 NZ LYS A 8 -2.023 10.448 25.366 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.007 11.738 19.199 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.283 13.070 20.824 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.506 11.890 20.509 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.208 12.614 21.942 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.987 10.585 21.493 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.520 9.870 20.853 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.285 9.259 23.063 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.461 10.805 23.118 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -2.512 11.912 23.915 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -3.411 10.415 23.765 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.728 10.803 26.043 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.965 9.412 25.438 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -1.094 10.863 25.583 1.00 34.54 H new ATOM 145 N GLN A 9 -2.593 14.694 18.775 1.00 54.14 N ATOM 146 CA GLN A 9 -2.096 15.888 18.103 1.00 51.01 C ATOM 147 C GLN A 9 -0.796 15.595 17.361 1.00 1.21 C ATOM 148 O GLN A 9 0.085 16.449 17.271 1.00 11.21 O ATOM 149 CB GLN A 9 -1.875 17.014 19.116 1.00 42.33 C ATOM 150 CG GLN A 9 -3.005 17.156 20.123 1.00 4.11 C ATOM 151 CD GLN A 9 -3.095 18.553 20.705 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.853 19.543 20.014 1.00 42.25 O ATOM 153 NE2 GLN A 9 -3.445 18.641 21.983 1.00 70.13 N ATOM 0 H GLN A 9 -3.574 14.484 18.592 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.845 16.203 17.376 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.943 16.832 19.651 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.756 17.956 18.580 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.950 16.906 19.641 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.859 16.439 20.931 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.637 17.794 22.519 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -3.522 19.555 22.429 1.00 70.13 H new ATOM 162 N ARG A 10 -0.685 14.381 16.830 1.00 53.34 N ATOM 163 CA ARG A 10 0.507 13.974 16.096 1.00 21.05 C ATOM 164 C ARG A 10 0.131 13.244 14.810 1.00 24.53 C ATOM 165 O ARG A 10 -0.987 12.747 14.670 1.00 72.10 O ATOM 166 CB ARG A 10 1.386 13.075 16.968 1.00 1.15 C ATOM 167 CG ARG A 10 1.804 13.720 18.280 1.00 61.15 C ATOM 168 CD ARG A 10 3.314 13.684 18.462 1.00 71.54 C ATOM 169 NE ARG A 10 3.700 13.831 19.862 1.00 44.34 N ATOM 170 CZ ARG A 10 4.928 13.604 20.315 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.885 13.220 19.479 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.201 13.760 21.603 1.00 3.33 N ATOM 0 H ARG A 10 -1.406 13.663 16.895 1.00 53.34 H new ATOM 0 HA ARG A 10 1.066 14.872 15.833 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.847 12.152 17.182 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.279 12.800 16.407 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.458 14.753 18.305 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.324 13.202 19.110 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.703 12.742 18.076 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.769 14.482 17.875 1.00 71.54 H new ATOM 0 HE ARG A 10 2.987 14.124 20.530 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.678 13.099 18.488 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.828 13.046 19.828 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.468 14.055 22.248 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.144 13.585 21.949 1.00 3.33 H new ATOM 186 N CYS A 11 1.073 13.182 13.875 1.00 24.11 N ATOM 187 CA CYS A 11 0.842 12.514 12.600 1.00 74.44 C ATOM 188 C CYS A 11 2.114 11.833 12.104 1.00 73.45 C ATOM 189 O CYS A 11 3.179 12.448 12.049 1.00 10.15 O ATOM 190 CB CYS A 11 0.347 13.516 11.557 1.00 45.33 C ATOM 191 SG CYS A 11 -1.392 14.015 11.771 1.00 15.22 S ATOM 0 H CYS A 11 2.004 13.586 13.976 1.00 24.11 H new ATOM 0 HA CYS A 11 0.078 11.751 12.752 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.976 14.405 11.596 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.470 13.082 10.565 1.00 45.33 H new ATOM 196 N VAL A 12 1.996 10.559 11.743 1.00 3.14 N ATOM 197 CA VAL A 12 3.135 9.795 11.251 1.00 1.24 C ATOM 198 C VAL A 12 2.739 8.920 10.066 1.00 2.14 C ATOM 199 O VAL A 12 1.588 8.500 9.947 1.00 74.23 O ATOM 200 CB VAL A 12 3.734 8.905 12.355 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.617 9.726 13.282 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.630 8.209 13.136 1.00 10.21 C ATOM 0 H VAL A 12 1.122 10.035 11.782 1.00 3.14 H new ATOM 0 HA VAL A 12 3.886 10.517 10.931 1.00 1.24 H new ATOM 0 HB VAL A 12 4.353 8.140 11.885 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.032 9.080 14.056 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.429 10.173 12.709 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.024 10.514 13.746 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.072 7.584 13.912 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.983 8.956 13.596 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.043 7.587 12.460 1.00 10.21 H new ATOM 212 N THR A 13 3.702 8.647 9.191 1.00 51.45 N ATOM 213 CA THR A 13 3.455 7.821 8.016 1.00 5.21 C ATOM 214 C THR A 13 3.769 6.357 8.296 1.00 34.22 C ATOM 215 O THR A 13 4.822 6.032 8.845 1.00 63.31 O ATOM 216 CB THR A 13 4.292 8.293 6.812 1.00 54.02 C ATOM 217 OG1 THR A 13 3.951 9.642 6.477 1.00 12.43 O ATOM 218 CG2 THR A 13 4.064 7.392 5.608 1.00 53.31 C ATOM 0 H THR A 13 4.660 8.986 9.274 1.00 51.45 H new ATOM 0 HA THR A 13 2.397 7.922 7.776 1.00 5.21 H new ATOM 0 HB THR A 13 5.345 8.243 7.088 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.489 9.935 5.712 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.665 7.745 4.770 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.353 6.371 5.858 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.010 7.413 5.332 1.00 53.31 H new ATOM 226 N TYR A 14 2.850 5.476 7.916 1.00 40.31 N ATOM 227 CA TYR A 14 3.028 4.045 8.128 1.00 64.33 C ATOM 228 C TYR A 14 2.920 3.281 6.812 1.00 32.53 C ATOM 229 O TYR A 14 2.249 3.721 5.878 1.00 41.03 O ATOM 230 CB TYR A 14 1.989 3.521 9.120 1.00 72.52 C ATOM 231 CG TYR A 14 2.465 3.527 10.555 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.617 4.718 11.253 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.764 2.340 11.214 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.052 4.728 12.564 1.00 11.30 C ATOM 235 CE2 TYR A 14 3.199 2.340 12.525 1.00 52.02 C ATOM 236 CZ TYR A 14 3.342 3.536 13.196 1.00 62.14 C ATOM 237 OH TYR A 14 3.776 3.541 14.502 1.00 32.23 O ATOM 0 H TYR A 14 1.974 5.728 7.459 1.00 40.31 H new ATOM 0 HA TYR A 14 4.025 3.887 8.539 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.087 4.128 9.043 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.714 2.504 8.842 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.391 5.653 10.762 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.654 1.401 10.692 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.165 5.664 13.092 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.426 1.408 13.022 1.00 52.02 H new ATOM 0 HH TYR A 14 3.935 2.620 14.797 1.00 32.23 H new ATOM 247 N CYS A 15 3.587 2.133 6.745 1.00 61.20 N ATOM 248 CA CYS A 15 3.568 1.306 5.545 1.00 31.52 C ATOM 249 C CYS A 15 3.359 -0.162 5.900 1.00 31.34 C ATOM 250 O CYS A 15 3.738 -0.611 6.982 1.00 2.31 O ATOM 251 CB CYS A 15 4.874 1.472 4.765 1.00 42.25 C ATOM 252 SG CYS A 15 5.165 3.163 4.152 1.00 63.15 S ATOM 0 H CYS A 15 4.148 1.755 7.509 1.00 61.20 H new ATOM 0 HA CYS A 15 2.736 1.633 4.922 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.707 1.181 5.405 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.868 0.786 3.918 1.00 42.25 H new ATOM 257 N ARG A 16 2.751 -0.908 4.982 1.00 21.00 N ATOM 258 CA ARG A 16 2.489 -2.325 5.197 1.00 21.34 C ATOM 259 C ARG A 16 3.763 -3.055 5.617 1.00 31.24 C ATOM 260 O ARG A 16 3.722 -3.978 6.430 1.00 44.23 O ATOM 261 CB ARG A 16 1.921 -2.959 3.927 1.00 0.01 C ATOM 262 CG ARG A 16 2.762 -2.702 2.688 1.00 33.34 C ATOM 263 CD ARG A 16 3.360 -3.989 2.144 1.00 61.15 C ATOM 264 NE ARG A 16 4.618 -3.752 1.440 1.00 4.22 N ATOM 265 CZ ARG A 16 5.486 -4.713 1.142 1.00 51.31 C ATOM 266 NH1 ARG A 16 5.232 -5.969 1.485 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 6.608 -4.419 0.499 1.00 60.23 N ATOM 0 H ARG A 16 2.431 -0.553 4.081 1.00 21.00 H new ATOM 0 HA ARG A 16 1.756 -2.416 5.999 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.831 -4.035 4.077 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.915 -2.575 3.759 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.147 -2.232 1.920 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.562 -2.001 2.929 1.00 33.34 H new ATOM 0 HD2 ARG A 16 3.529 -4.686 2.965 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.649 -4.462 1.467 1.00 61.15 H new ATOM 0 HE ARG A 16 4.842 -2.797 1.162 1.00 4.22 H new ATOM 0 HH11 ARG A 16 4.369 -6.198 1.978 1.00 71.24 H new ATOM 0 HH12 ARG A 16 5.899 -6.705 1.255 1.00 71.24 H new ATOM 0 HH21 ARG A 16 6.805 -3.454 0.233 1.00 60.23 H new ATOM 0 HH22 ARG A 16 7.274 -5.158 0.271 1.00 60.23 H new ATOM 281 N GLY A 17 4.892 -2.634 5.057 1.00 63.25 N ATOM 282 CA GLY A 17 6.161 -3.259 5.384 1.00 42.35 C ATOM 283 C GLY A 17 6.783 -2.683 6.640 1.00 12.44 C ATOM 284 O GLY A 17 7.925 -2.224 6.621 1.00 52.12 O ATOM 0 H GLY A 17 4.951 -1.871 4.382 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.012 -4.331 5.515 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.851 -3.132 4.550 1.00 42.35 H new ATOM 288 N ARG A 18 6.030 -2.705 7.735 1.00 71.44 N ATOM 289 CA ARG A 18 6.514 -2.178 9.006 1.00 45.41 C ATOM 290 C ARG A 18 7.048 -3.299 9.892 1.00 13.24 C ATOM 291 O ARG A 18 6.278 -4.034 10.510 1.00 33.50 O ATOM 292 CB ARG A 18 5.396 -1.428 9.731 1.00 32.32 C ATOM 293 CG ARG A 18 5.797 -0.912 11.104 1.00 34.21 C ATOM 294 CD ARG A 18 6.784 0.241 10.998 1.00 3.52 C ATOM 295 NE ARG A 18 6.111 1.519 10.789 1.00 24.41 N ATOM 296 CZ ARG A 18 6.706 2.696 10.938 1.00 3.14 C ATOM 297 NH1 ARG A 18 7.982 2.758 11.295 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 6.027 3.817 10.730 1.00 5.04 N ATOM 0 H ARG A 18 5.083 -3.082 7.768 1.00 71.44 H new ATOM 0 HA ARG A 18 7.329 -1.485 8.796 1.00 45.41 H new ATOM 0 HB2 ARG A 18 5.076 -0.587 9.116 1.00 32.32 H new ATOM 0 HB3 ARG A 18 4.536 -2.090 9.838 1.00 32.32 H new ATOM 0 HG2 ARG A 18 4.909 -0.584 11.645 1.00 34.21 H new ATOM 0 HG3 ARG A 18 6.242 -1.721 11.683 1.00 34.21 H new ATOM 0 HD2 ARG A 18 7.382 0.291 11.908 1.00 3.52 H new ATOM 0 HD3 ARG A 18 7.472 0.055 10.174 1.00 3.52 H new ATOM 0 HE ARG A 18 5.129 1.507 10.513 1.00 24.41 H new ATOM 0 HH11 ARG A 18 8.509 1.900 11.456 1.00 52.31 H new ATOM 0 HH12 ARG A 18 8.436 3.664 11.409 1.00 52.31 H new ATOM 0 HH21 ARG A 18 5.046 3.775 10.455 1.00 5.04 H new ATOM 0 HH22 ARG A 18 6.486 4.720 10.845 1.00 5.04 H new HETATM 312 N NH2 A 19 8.370 -3.425 9.949 1.00 22.22 N TER 315 NH2 A 19