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) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.121 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.107 0.129 -0.100 1.00 71.34 N HETATM 2 CA PCA A 1 0.377 1.509 -0.131 1.00 12.33 C HETATM 3 CB PCA A 1 -0.798 2.290 -0.741 1.00 3.33 C HETATM 4 CG PCA A 1 -1.980 1.422 -0.296 1.00 24.22 C HETATM 5 CD PCA A 1 -1.378 0.020 -0.369 1.00 22.13 C HETATM 6 OE PCA A 1 -2.046 -0.973 -0.169 1.00 13.25 O HETATM 7 C PCA A 1 0.631 1.904 1.301 1.00 75.52 C HETATM 8 O PCA A 1 -0.225 1.984 2.181 1.00 42.33 O HETATM 0 H2 PCA A 1 -0.299 -0.194 -1.070 1.00 71.34 H new HETATM 0 HA PCA A 1 1.292 1.680 -0.698 1.00 12.33 H new HETATM 0 HB2 PCA A 1 -0.863 3.307 -0.355 1.00 3.33 H new HETATM 0 HB3 PCA A 1 -0.726 2.365 -1.826 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -2.315 1.672 0.711 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -2.841 1.533 -0.955 1.00 24.22 H new ATOM 15 N CYS A 2 1.919 2.147 1.520 1.00 32.41 N ATOM 16 CA CYS A 2 2.412 2.531 2.837 1.00 32.00 C ATOM 17 C CYS A 2 3.021 3.929 2.805 1.00 11.20 C ATOM 18 O CYS A 2 3.310 4.466 1.736 1.00 22.44 O ATOM 19 CB CYS A 2 3.451 1.521 3.330 1.00 34.12 C ATOM 20 SG CYS A 2 2.862 -0.203 3.349 1.00 62.12 S ATOM 0 H CYS A 2 2.640 2.085 0.802 1.00 32.41 H new ATOM 0 HA CYS A 2 1.567 2.539 3.525 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.334 1.585 2.694 1.00 34.12 H new ATOM 0 HB3 CYS A 2 3.762 1.798 4.337 1.00 34.12 H new ATOM 25 N ARG A 3 3.213 4.513 3.984 1.00 21.44 N ATOM 26 CA ARG A 3 3.787 5.849 4.090 1.00 45.14 C ATOM 27 C ARG A 3 4.703 5.951 5.307 1.00 20.23 C ATOM 28 O ARG A 3 4.494 5.272 6.312 1.00 23.22 O ATOM 29 CB ARG A 3 2.677 6.898 4.184 1.00 32.32 C ATOM 30 CG ARG A 3 1.735 6.684 5.357 1.00 11.41 C ATOM 31 CD ARG A 3 2.140 7.525 6.557 1.00 21.52 C ATOM 32 NE ARG A 3 1.125 7.505 7.608 1.00 5.50 N ATOM 33 CZ ARG A 3 0.002 8.214 7.557 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.248 8.992 6.515 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -0.872 8.142 8.553 1.00 41.23 N ATOM 0 H ARG A 3 2.979 4.082 4.878 1.00 21.44 H new ATOM 0 HA ARG A 3 4.379 6.036 3.194 1.00 45.14 H new ATOM 0 HB2 ARG A 3 3.129 7.886 4.267 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.100 6.888 3.259 1.00 32.32 H new ATOM 0 HG2 ARG A 3 0.718 6.939 5.059 1.00 11.41 H new ATOM 0 HG3 ARG A 3 1.731 5.630 5.635 1.00 11.41 H new ATOM 0 HD2 ARG A 3 3.084 7.154 6.957 1.00 21.52 H new ATOM 0 HD3 ARG A 3 2.311 8.553 6.238 1.00 21.52 H new ATOM 0 HE ARG A 3 1.287 6.915 8.424 1.00 5.50 H new ATOM 0 HH11 ARG A 3 0.422 9.048 5.748 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -1.111 9.535 6.479 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -0.681 7.543 9.356 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -1.734 8.686 8.515 1.00 41.23 H new ATOM 49 N ARG A 4 5.716 6.804 5.207 1.00 21.00 N ATOM 50 CA ARG A 4 6.665 6.995 6.297 1.00 71.20 C ATOM 51 C ARG A 4 6.287 8.209 7.142 1.00 23.23 C ATOM 52 O ARG A 4 6.281 9.340 6.654 1.00 12.35 O ATOM 53 CB ARG A 4 8.081 7.165 5.746 1.00 52.12 C ATOM 54 CG ARG A 4 9.169 6.724 6.712 1.00 2.45 C ATOM 55 CD ARG A 4 10.469 6.416 5.985 1.00 74.43 C ATOM 56 NE ARG A 4 11.639 6.705 6.811 1.00 35.11 N ATOM 57 CZ ARG A 4 12.886 6.671 6.356 1.00 65.44 C ATOM 58 NH1 ARG A 4 13.124 6.365 5.088 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.898 6.946 7.169 1.00 3.13 N ATOM 0 H ARG A 4 5.901 7.374 4.382 1.00 21.00 H new ATOM 0 HA ARG A 4 6.633 6.109 6.931 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.173 6.593 4.823 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.238 8.213 5.489 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.341 7.507 7.450 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.837 5.840 7.256 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.481 5.366 5.693 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.519 7.002 5.067 1.00 74.43 H new ATOM 0 HE ARG A 4 11.490 6.946 7.791 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.348 6.155 4.460 1.00 3.00 H new ATOM 0 HH12 ARG A 4 14.083 6.340 4.741 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.718 7.184 8.145 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.856 6.920 6.818 1.00 3.13 H new ATOM 73 N LEU A 5 5.970 7.966 8.408 1.00 74.21 N ATOM 74 CA LEU A 5 5.590 9.039 9.321 1.00 21.02 C ATOM 75 C LEU A 5 6.439 9.003 10.587 1.00 13.34 C ATOM 76 O LEU A 5 6.527 7.975 11.260 1.00 43.32 O ATOM 77 CB LEU A 5 4.108 8.926 9.683 1.00 32.32 C ATOM 78 CG LEU A 5 3.635 9.790 10.852 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.864 11.264 10.552 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.166 9.528 11.150 1.00 23.04 C ATOM 0 H LEU A 5 5.968 7.036 8.826 1.00 74.21 H new ATOM 0 HA LEU A 5 5.763 9.990 8.817 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.519 9.186 8.804 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.890 7.884 9.916 1.00 32.32 H new ATOM 0 HG LEU A 5 4.217 9.524 11.734 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.522 11.864 11.395 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.927 11.441 10.388 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.308 11.544 9.657 1.00 52.03 H new ATOM 0 HD21 LEU A 5 1.847 10.152 11.985 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.568 9.766 10.270 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.029 8.478 11.409 1.00 23.04 H new ATOM 92 N CYS A 6 7.061 10.133 10.909 1.00 70.23 N ATOM 93 CA CYS A 6 7.902 10.232 12.096 1.00 11.24 C ATOM 94 C CYS A 6 7.274 11.162 13.130 1.00 71.41 C ATOM 95 O CYS A 6 6.954 12.313 12.833 1.00 1.24 O ATOM 96 CB CYS A 6 9.295 10.739 11.718 1.00 44.43 C ATOM 97 SG CYS A 6 10.164 9.690 10.507 1.00 5.11 S ATOM 0 H CYS A 6 6.998 10.993 10.364 1.00 70.23 H new ATOM 0 HA CYS A 6 7.991 9.237 12.533 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.206 11.747 11.312 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.901 10.812 12.621 1.00 44.43 H new ATOM 102 N TYR A 7 7.100 10.654 14.345 1.00 72.31 N ATOM 103 CA TYR A 7 6.510 11.436 15.424 1.00 41.52 C ATOM 104 C TYR A 7 7.258 11.212 16.735 1.00 24.10 C ATOM 105 O TYR A 7 7.653 10.090 17.054 1.00 1.14 O ATOM 106 CB TYR A 7 5.034 11.072 15.598 1.00 34.42 C ATOM 107 CG TYR A 7 4.151 12.257 15.918 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.122 13.371 15.089 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.344 12.262 17.049 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.318 14.456 15.378 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.536 13.342 17.346 1.00 71.34 C ATOM 112 CZ TYR A 7 2.526 14.436 16.507 1.00 34.11 C ATOM 113 OH TYR A 7 1.722 15.515 16.798 1.00 64.40 O ATOM 0 H TYR A 7 7.360 9.703 14.607 1.00 72.31 H new ATOM 0 HA TYR A 7 6.590 12.490 15.158 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.675 10.599 14.684 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.942 10.335 16.396 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.739 13.389 14.203 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.349 11.406 17.708 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.309 15.315 14.724 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.916 13.330 18.230 1.00 71.34 H new ATOM 0 HH TYR A 7 1.228 15.341 17.626 1.00 64.40 H new ATOM 123 N LYS A 8 7.450 12.287 17.490 1.00 12.34 N ATOM 124 CA LYS A 8 8.149 12.211 18.767 1.00 43.21 C ATOM 125 C LYS A 8 9.499 11.517 18.608 1.00 54.23 C ATOM 126 O LYS A 8 9.880 10.688 19.434 1.00 12.21 O ATOM 127 CB LYS A 8 7.297 11.463 19.795 1.00 55.33 C ATOM 128 CG LYS A 8 5.889 12.016 19.935 1.00 31.14 C ATOM 129 CD LYS A 8 5.214 11.507 21.198 1.00 0.33 C ATOM 130 CE LYS A 8 5.515 12.401 22.391 1.00 62.13 C ATOM 131 NZ LYS A 8 4.584 13.561 22.463 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.131 13.223 17.240 1.00 12.34 H new ATOM 0 HA LYS A 8 8.322 13.228 19.119 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.239 10.412 19.511 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.793 11.504 20.765 1.00 55.33 H new ATOM 0 HG2 LYS A 8 5.925 13.105 19.954 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.297 11.732 19.065 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.136 11.458 21.041 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.552 10.492 21.408 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.441 11.818 23.309 1.00 62.13 H new ATOM 0 HE3 LYS A 8 6.541 12.762 22.324 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 4.822 14.146 23.289 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 4.672 14.131 21.598 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.607 13.217 22.552 1.00 4.24 H new ATOM 145 N GLN A 9 10.214 11.861 17.542 1.00 41.24 N ATOM 146 CA GLN A 9 11.521 11.272 17.278 1.00 21.41 C ATOM 147 C GLN A 9 11.406 9.764 17.075 1.00 23.11 C ATOM 148 O GLN A 9 12.287 9.005 17.478 1.00 75.51 O ATOM 149 CB GLN A 9 12.482 11.572 18.429 1.00 12.21 C ATOM 150 CG GLN A 9 12.451 13.021 18.886 1.00 43.25 C ATOM 151 CD GLN A 9 13.699 13.419 19.649 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.723 13.758 19.055 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.619 13.381 20.974 1.00 52.14 N ATOM 0 H GLN A 9 9.911 12.544 16.848 1.00 41.24 H new ATOM 0 HA GLN A 9 11.914 11.715 16.363 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.236 10.928 19.274 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.496 11.319 18.120 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.339 13.670 18.017 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.577 13.180 19.518 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.750 13.094 21.424 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.426 13.639 21.541 1.00 52.14 H new ATOM 162 N ARG A 10 10.315 9.338 16.446 1.00 40.52 N ATOM 163 CA ARG A 10 10.085 7.922 16.191 1.00 3.44 C ATOM 164 C ARG A 10 9.454 7.712 14.818 1.00 75.40 C ATOM 165 O ARG A 10 8.357 8.200 14.546 1.00 73.13 O ATOM 166 CB ARG A 10 9.183 7.327 17.274 1.00 15.33 C ATOM 167 CG ARG A 10 8.927 5.838 17.104 1.00 74.13 C ATOM 168 CD ARG A 10 7.801 5.359 18.007 1.00 12.41 C ATOM 169 NE ARG A 10 7.260 4.074 17.571 1.00 12.21 N ATOM 170 CZ ARG A 10 6.288 3.432 18.210 1.00 44.43 C ATOM 171 NH1 ARG A 10 5.754 3.952 19.307 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 5.849 2.267 17.752 1.00 23.33 N ATOM 0 H ARG A 10 9.577 9.954 16.104 1.00 40.52 H new ATOM 0 HA ARG A 10 11.049 7.414 16.210 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.638 7.500 18.249 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.229 7.854 17.270 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.676 5.627 16.064 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.837 5.283 17.331 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.169 5.270 19.029 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.004 6.103 18.019 1.00 12.41 H new ATOM 0 HE ARG A 10 7.649 3.647 16.731 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.089 4.847 19.662 1.00 55.44 H new ATOM 0 HH12 ARG A 10 5.008 3.457 19.795 1.00 55.44 H new ATOM 0 HH21 ARG A 10 6.258 1.864 16.909 1.00 23.33 H new ATOM 0 HH22 ARG A 10 5.103 1.774 18.243 1.00 23.33 H new ATOM 186 N CYS A 11 10.156 6.984 13.956 1.00 0.22 N ATOM 187 CA CYS A 11 9.666 6.710 12.610 1.00 35.35 C ATOM 188 C CYS A 11 9.107 5.293 12.512 1.00 32.42 C ATOM 189 O CYS A 11 9.724 4.337 12.980 1.00 54.35 O ATOM 190 CB CYS A 11 10.789 6.898 11.588 1.00 14.30 C ATOM 191 SG CYS A 11 11.486 8.580 11.550 1.00 34.14 S ATOM 0 H CYS A 11 11.066 6.573 14.165 1.00 0.22 H new ATOM 0 HA CYS A 11 8.863 7.414 12.392 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.588 6.190 11.808 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.409 6.651 10.597 1.00 14.30 H new ATOM 196 N VAL A 12 7.932 5.168 11.901 1.00 41.23 N ATOM 197 CA VAL A 12 7.289 3.869 11.741 1.00 45.12 C ATOM 198 C VAL A 12 6.553 3.782 10.408 1.00 54.44 C ATOM 199 O VAL A 12 6.041 4.781 9.902 1.00 43.40 O ATOM 200 CB VAL A 12 6.294 3.591 12.883 1.00 53.35 C ATOM 201 CG1 VAL A 12 7.037 3.301 14.179 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.341 4.763 13.056 1.00 34.31 C ATOM 0 H VAL A 12 7.407 5.950 11.509 1.00 41.23 H new ATOM 0 HA VAL A 12 8.079 3.119 11.767 1.00 45.12 H new ATOM 0 HB VAL A 12 5.706 2.710 12.624 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.318 3.107 14.975 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.675 2.427 14.045 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.651 4.161 14.447 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.645 4.549 13.867 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.909 5.662 13.293 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.784 4.919 12.132 1.00 34.31 H new ATOM 212 N THR A 13 6.504 2.579 9.844 1.00 61.42 N ATOM 213 CA THR A 13 5.830 2.360 8.570 1.00 14.20 C ATOM 214 C THR A 13 4.360 2.014 8.777 1.00 44.22 C ATOM 215 O THR A 13 4.030 0.929 9.256 1.00 64.42 O ATOM 216 CB THR A 13 6.503 1.232 7.766 1.00 42.14 C ATOM 217 OG1 THR A 13 7.893 1.150 8.105 1.00 63.43 O ATOM 218 CG2 THR A 13 6.355 1.469 6.271 1.00 14.03 C ATOM 0 H THR A 13 6.923 1.742 10.249 1.00 61.42 H new ATOM 0 HA THR A 13 5.905 3.291 8.009 1.00 14.20 H new ATOM 0 HB THR A 13 6.011 0.293 8.019 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.313 0.429 7.591 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.838 0.659 5.725 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.297 1.502 6.011 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.823 2.416 6.005 1.00 14.03 H new ATOM 226 N TYR A 14 3.482 2.942 8.413 1.00 34.12 N ATOM 227 CA TYR A 14 2.046 2.734 8.560 1.00 51.51 C ATOM 228 C TYR A 14 1.416 2.326 7.232 1.00 50.14 C ATOM 229 O TYR A 14 1.424 3.089 6.266 1.00 10.32 O ATOM 230 CB TYR A 14 1.378 4.006 9.084 1.00 63.22 C ATOM 231 CG TYR A 14 1.639 4.266 10.551 1.00 63.13 C ATOM 232 CD1 TYR A 14 2.032 5.521 10.995 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.489 3.254 11.493 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.271 5.764 12.335 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.725 3.488 12.834 1.00 73.05 C ATOM 236 CZ TYR A 14 2.116 4.743 13.250 1.00 73.35 C ATOM 237 OH TYR A 14 2.353 4.980 14.584 1.00 14.25 O ATOM 0 H TYR A 14 3.739 3.845 8.014 1.00 34.12 H new ATOM 0 HA TYR A 14 1.892 1.928 9.277 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.732 4.858 8.504 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.302 3.935 8.922 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.153 6.322 10.281 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.183 2.269 11.171 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.577 6.746 12.663 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.604 2.691 13.553 1.00 73.05 H new ATOM 0 HH TYR A 14 2.198 4.158 15.095 1.00 14.25 H new ATOM 247 N CYS A 15 0.868 1.115 7.192 1.00 31.41 N ATOM 248 CA CYS A 15 0.233 0.602 5.985 1.00 13.53 C ATOM 249 C CYS A 15 -1.272 0.448 6.185 1.00 21.11 C ATOM 250 O CYS A 15 -1.725 -0.005 7.237 1.00 73.25 O ATOM 251 CB CYS A 15 0.846 -0.743 5.593 1.00 32.15 C ATOM 252 SG CYS A 15 2.648 -0.691 5.331 1.00 20.50 S ATOM 0 H CYS A 15 0.852 0.471 7.983 1.00 31.41 H new ATOM 0 HA CYS A 15 0.404 1.319 5.182 1.00 13.53 H new ATOM 0 HB2 CYS A 15 0.624 -1.472 6.372 1.00 32.15 H new ATOM 0 HB3 CYS A 15 0.367 -1.096 4.680 1.00 32.15 H new ATOM 257 N ARG A 16 -2.041 0.828 5.170 1.00 43.54 N ATOM 258 CA ARG A 16 -3.494 0.734 5.236 1.00 30.24 C ATOM 259 C ARG A 16 -3.959 -0.694 4.960 1.00 22.21 C ATOM 260 O ARG A 16 -3.640 -1.272 3.922 1.00 42.43 O ATOM 261 CB ARG A 16 -4.134 1.694 4.231 1.00 34.34 C ATOM 262 CG ARG A 16 -3.740 3.147 4.440 1.00 63.10 C ATOM 263 CD ARG A 16 -4.728 4.093 3.778 1.00 42.02 C ATOM 264 NE ARG A 16 -4.858 3.834 2.346 1.00 32.32 N ATOM 265 CZ ARG A 16 -5.648 4.537 1.542 1.00 3.33 C ATOM 266 NH1 ARG A 16 -6.374 5.536 2.026 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -5.712 4.241 0.250 1.00 13.41 N ATOM 0 H ARG A 16 -1.682 1.204 4.292 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.807 1.011 6.243 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.852 1.392 3.222 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -5.218 1.607 4.298 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -3.689 3.361 5.508 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -2.743 3.317 4.033 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.703 3.991 4.255 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -4.404 5.122 3.932 1.00 42.02 H new ATOM 0 HE ARG A 16 -4.313 3.072 1.942 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -6.327 5.767 3.018 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -6.979 6.074 1.406 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -5.155 3.474 -0.126 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -6.319 4.781 -0.367 1.00 13.41 H new ATOM 281 N GLY A 17 -4.716 -1.255 5.898 1.00 72.52 N ATOM 282 CA GLY A 17 -5.212 -2.610 5.738 1.00 45.01 C ATOM 283 C GLY A 17 -6.639 -2.649 5.227 1.00 40.42 C ATOM 284 O GLY A 17 -6.904 -2.299 4.077 1.00 30.32 O ATOM 0 H GLY A 17 -4.995 -0.796 6.765 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -4.567 -3.150 5.046 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -5.158 -3.129 6.695 1.00 45.01 H new ATOM 288 N ARG A 18 -7.561 -3.075 6.085 1.00 13.42 N ATOM 289 CA ARG A 18 -8.968 -3.160 5.713 1.00 63.30 C ATOM 290 C ARG A 18 -9.789 -2.104 6.447 1.00 71.44 C ATOM 291 O ARG A 18 -10.336 -1.190 5.830 1.00 73.55 O ATOM 292 CB ARG A 18 -9.516 -4.555 6.023 1.00 34.02 C ATOM 293 CG ARG A 18 -8.616 -5.682 5.546 1.00 12.32 C ATOM 294 CD ARG A 18 -9.207 -7.045 5.875 1.00 74.02 C ATOM 295 NE ARG A 18 -10.240 -7.437 4.919 1.00 41.45 N ATOM 296 CZ ARG A 18 -10.696 -8.679 4.799 1.00 5.32 C ATOM 297 NH1 ARG A 18 -10.215 -9.643 5.572 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -11.637 -8.958 3.906 1.00 71.31 N ATOM 0 H ARG A 18 -7.359 -3.366 7.041 1.00 13.42 H new ATOM 0 HA ARG A 18 -9.047 -2.976 4.641 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -9.661 -4.648 7.099 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -10.496 -4.663 5.558 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -8.467 -5.599 4.469 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -7.635 -5.588 6.012 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -8.414 -7.793 5.879 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -9.631 -7.024 6.879 1.00 74.02 H new ATOM 0 HE ARG A 18 -10.632 -6.718 4.311 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -9.493 -9.432 6.261 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -10.567 -10.596 5.478 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -12.011 -8.219 3.311 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -11.987 -9.912 3.815 1.00 71.31 H new HETATM 312 N NH2 A 19 -9.872 -2.238 7.766 1.00 40.41 N TER 315 NH2 A 19