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= -0.215 K(o=-0.21,f=-2.4) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.23 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.575 0.025 0.194 1.00 71.34 N HETATM 2 CA PCA A 1 0.017 1.364 0.183 1.00 12.33 C HETATM 3 CB PCA A 1 -1.143 2.268 -0.261 1.00 3.33 C HETATM 4 CG PCA A 1 -2.343 1.469 0.260 1.00 24.22 C HETATM 5 CD PCA A 1 -1.871 0.031 0.053 1.00 22.13 C HETATM 6 OE PCA A 1 -2.595 -0.917 0.269 1.00 13.25 O HETATM 7 C PCA A 1 0.445 1.652 1.599 1.00 75.52 C HETATM 8 O PCA A 1 -0.237 1.451 2.605 1.00 42.33 O HETATM 0 H2 PCA A 1 -0.889 -0.224 -0.766 1.00 71.34 H new HETATM 0 HA PCA A 1 0.882 1.497 -0.467 1.00 12.33 H new HETATM 0 HB2 PCA A 1 -1.085 3.263 0.181 1.00 3.33 H new HETATM 0 HB3 PCA A 1 -1.173 2.401 -1.342 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -2.554 1.684 1.308 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -3.253 1.686 -0.299 1.00 24.22 H new ATOM 15 N CYS A 2 1.678 2.145 1.647 1.00 32.41 N ATOM 16 CA CYS A 2 2.317 2.485 2.913 1.00 32.00 C ATOM 17 C CYS A 2 2.876 3.904 2.875 1.00 11.20 C ATOM 18 O CYS A 2 3.013 4.501 1.808 1.00 22.44 O ATOM 19 CB CYS A 2 3.436 1.491 3.227 1.00 34.12 C ATOM 20 SG CYS A 2 2.880 -0.239 3.359 1.00 62.12 S ATOM 0 H CYS A 2 2.255 2.318 0.824 1.00 32.41 H new ATOM 0 HA CYS A 2 1.563 2.431 3.699 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.196 1.559 2.449 1.00 34.12 H new ATOM 0 HB3 CYS A 2 3.912 1.781 4.164 1.00 34.12 H new ATOM 25 N ARG A 3 3.199 4.438 4.049 1.00 21.44 N ATOM 26 CA ARG A 3 3.743 5.786 4.151 1.00 45.14 C ATOM 27 C ARG A 3 4.768 5.876 5.278 1.00 20.23 C ATOM 28 O ARG A 3 4.784 5.042 6.183 1.00 23.22 O ATOM 29 CB ARG A 3 2.619 6.796 4.388 1.00 32.32 C ATOM 30 CG ARG A 3 1.693 6.419 5.532 1.00 11.41 C ATOM 31 CD ARG A 3 0.590 7.449 5.719 1.00 21.52 C ATOM 32 NE ARG A 3 0.980 8.505 6.650 1.00 5.50 N ATOM 33 CZ ARG A 3 0.116 9.334 7.225 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.180 9.231 6.965 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 0.548 10.270 8.061 1.00 41.23 N ATOM 0 H ARG A 3 3.093 3.957 4.942 1.00 21.44 H new ATOM 0 HA ARG A 3 4.241 6.021 3.211 1.00 45.14 H new ATOM 0 HB2 ARG A 3 3.057 7.773 4.593 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.033 6.895 3.475 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.251 5.442 5.337 1.00 11.41 H new ATOM 0 HG3 ARG A 3 2.269 6.330 6.453 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.339 7.890 4.755 1.00 21.52 H new ATOM 0 HD3 ARG A 3 -0.309 6.955 6.087 1.00 21.52 H new ATOM 0 HE ARG A 3 1.970 8.612 6.871 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.516 8.514 6.322 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -1.841 9.869 7.408 1.00 11.31 H new ATOM 0 HH21 ARG A 3 1.544 10.353 8.263 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -0.116 10.906 8.502 1.00 41.23 H new ATOM 49 N ARG A 4 5.622 6.891 5.215 1.00 21.00 N ATOM 50 CA ARG A 4 6.651 7.089 6.230 1.00 71.20 C ATOM 51 C ARG A 4 6.359 8.332 7.065 1.00 23.23 C ATOM 52 O ARG A 4 6.452 9.459 6.575 1.00 12.35 O ATOM 53 CB ARG A 4 8.028 7.214 5.573 1.00 52.12 C ATOM 54 CG ARG A 4 9.172 7.299 6.569 1.00 2.45 C ATOM 55 CD ARG A 4 10.451 6.704 6.001 1.00 74.43 C ATOM 56 NE ARG A 4 10.559 5.274 6.277 1.00 35.11 N ATOM 57 CZ ARG A 4 11.686 4.584 6.145 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.796 5.190 5.744 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.705 3.286 6.416 1.00 3.13 N ATOM 0 H ARG A 4 5.623 7.590 4.472 1.00 21.00 H new ATOM 0 HA ARG A 4 6.648 6.221 6.889 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.189 6.356 4.920 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.041 8.102 4.941 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.343 8.341 6.840 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.899 6.772 7.484 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.480 6.869 4.924 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.311 7.221 6.426 1.00 74.43 H new ATOM 0 HE ARG A 4 9.724 4.778 6.588 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.785 6.189 5.536 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.660 4.657 5.644 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.854 2.817 6.726 1.00 3.13 H new ATOM 0 HH22 ARG A 4 12.571 2.756 6.314 1.00 3.13 H new ATOM 73 N LEU A 5 6.007 8.120 8.328 1.00 74.21 N ATOM 74 CA LEU A 5 5.701 9.223 9.233 1.00 21.02 C ATOM 75 C LEU A 5 6.509 9.110 10.521 1.00 13.34 C ATOM 76 O LEU A 5 6.581 8.042 11.130 1.00 43.32 O ATOM 77 CB LEU A 5 4.206 9.245 9.555 1.00 32.32 C ATOM 78 CG LEU A 5 3.763 10.252 10.617 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.021 11.673 10.144 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.290 10.059 10.953 1.00 23.04 C ATOM 0 H LEU A 5 5.926 7.194 8.749 1.00 74.21 H new ATOM 0 HA LEU A 5 5.973 10.154 8.736 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.660 9.453 8.635 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.911 8.248 9.882 1.00 32.32 H new ATOM 0 HG LEU A 5 4.347 10.080 11.521 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.700 12.376 10.912 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.086 11.805 9.954 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.463 11.858 9.226 1.00 52.03 H new ATOM 0 HD21 LEU A 5 1.992 10.784 11.710 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.690 10.205 10.055 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.133 9.050 11.335 1.00 23.04 H new ATOM 92 N CYS A 6 7.114 10.219 10.932 1.00 70.23 N ATOM 93 CA CYS A 6 7.916 10.247 12.150 1.00 11.24 C ATOM 94 C CYS A 6 7.270 11.139 13.206 1.00 71.41 C ATOM 95 O CYS A 6 7.000 12.315 12.960 1.00 1.24 O ATOM 96 CB CYS A 6 9.330 10.743 11.843 1.00 44.43 C ATOM 97 SG CYS A 6 10.195 9.778 10.562 1.00 5.11 S ATOM 0 H CYS A 6 7.064 11.111 10.439 1.00 70.23 H new ATOM 0 HA CYS A 6 7.972 9.232 12.542 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.277 11.784 11.525 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.919 10.720 12.760 1.00 44.43 H new ATOM 102 N TYR A 7 7.026 10.572 14.383 1.00 72.31 N ATOM 103 CA TYR A 7 6.411 11.314 15.476 1.00 41.52 C ATOM 104 C TYR A 7 7.198 11.132 16.770 1.00 24.10 C ATOM 105 O TYR A 7 7.643 10.029 17.091 1.00 1.14 O ATOM 106 CB TYR A 7 4.964 10.861 15.677 1.00 34.42 C ATOM 107 CG TYR A 7 4.041 11.967 16.138 1.00 12.55 C ATOM 108 CD1 TYR A 7 3.952 13.162 15.436 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.258 11.815 17.276 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.111 14.175 15.854 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.413 12.822 17.701 1.00 71.34 C ATOM 112 CZ TYR A 7 2.343 14.000 16.987 1.00 34.11 C ATOM 113 OH TYR A 7 1.503 15.007 17.406 1.00 64.40 O ATOM 0 H TYR A 7 7.245 9.601 14.604 1.00 72.31 H new ATOM 0 HA TYR A 7 6.420 12.372 15.213 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.587 10.452 14.740 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.943 10.053 16.409 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.551 13.302 14.548 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.311 10.894 17.838 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.055 15.099 15.297 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.811 12.688 18.587 1.00 71.34 H new ATOM 0 HH TYR A 7 1.033 14.724 18.218 1.00 64.40 H new ATOM 123 N LYS A 8 7.366 12.221 17.511 1.00 12.34 N ATOM 124 CA LYS A 8 8.098 12.184 18.772 1.00 43.21 C ATOM 125 C LYS A 8 9.466 11.534 18.589 1.00 54.23 C ATOM 126 O LYS A 8 9.903 10.741 19.421 1.00 12.21 O ATOM 127 CB LYS A 8 7.296 11.418 19.828 1.00 55.33 C ATOM 128 CG LYS A 8 5.987 12.090 20.203 1.00 31.14 C ATOM 129 CD LYS A 8 5.094 11.161 21.008 1.00 0.33 C ATOM 130 CE LYS A 8 4.013 11.932 21.751 1.00 62.13 C ATOM 131 NZ LYS A 8 3.466 11.155 22.897 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.005 13.141 17.260 1.00 12.34 H new ATOM 0 HA LYS A 8 8.245 13.210 19.108 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.086 10.415 19.456 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.906 11.305 20.724 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.192 12.991 20.782 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.466 12.404 19.299 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.631 10.433 20.342 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.699 10.601 21.721 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.423 12.874 22.114 1.00 62.13 H new ATOM 0 HE3 LYS A 8 3.206 12.180 21.062 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 2.733 11.714 23.377 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 3.051 10.267 22.548 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 4.231 10.940 23.567 1.00 4.24 H new ATOM 145 N GLN A 9 10.137 11.879 17.494 1.00 41.24 N ATOM 146 CA GLN A 9 11.456 11.329 17.203 1.00 21.41 C ATOM 147 C GLN A 9 11.385 9.820 17.001 1.00 23.11 C ATOM 148 O GLN A 9 12.296 9.088 17.387 1.00 75.51 O ATOM 149 CB GLN A 9 12.430 11.659 18.335 1.00 12.21 C ATOM 150 CG GLN A 9 12.353 13.103 18.804 1.00 43.25 C ATOM 151 CD GLN A 9 12.737 14.090 17.720 1.00 4.43 C ATOM 152 OE1 GLN A 9 12.067 14.192 16.691 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.820 14.825 17.944 1.00 52.14 N ATOM 0 H GLN A 9 9.789 12.536 16.795 1.00 41.24 H new ATOM 0 HA GLN A 9 11.815 11.783 16.280 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.228 11.000 19.180 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.446 11.448 18.002 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.339 13.317 19.143 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.011 13.238 19.662 1.00 43.25 H new ATOM 0 HE21 GLN A 9 14.346 14.708 18.810 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.126 15.507 17.250 1.00 52.14 H new ATOM 162 N ARG A 10 10.295 9.360 16.395 1.00 40.52 N ATOM 163 CA ARG A 10 10.104 7.937 16.143 1.00 3.44 C ATOM 164 C ARG A 10 9.454 7.707 14.781 1.00 75.40 C ATOM 165 O ARG A 10 8.335 8.158 14.533 1.00 73.13 O ATOM 166 CB ARG A 10 9.243 7.314 17.243 1.00 15.33 C ATOM 167 CG ARG A 10 9.101 5.805 17.124 1.00 74.13 C ATOM 168 CD ARG A 10 8.131 5.254 18.158 1.00 12.41 C ATOM 169 NE ARG A 10 8.790 4.969 19.430 1.00 12.21 N ATOM 170 CZ ARG A 10 9.566 3.909 19.634 1.00 44.43 C ATOM 171 NH1 ARG A 10 9.777 3.039 18.656 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 10.130 3.718 20.820 1.00 23.33 N ATOM 0 H ARG A 10 9.531 9.952 16.070 1.00 40.52 H new ATOM 0 HA ARG A 10 11.084 7.459 16.143 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.678 7.554 18.213 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.252 7.767 17.217 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.752 5.549 16.124 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.076 5.335 17.252 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.327 5.972 18.319 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.672 4.342 17.775 1.00 12.41 H new ATOM 0 HE ARG A 10 8.647 5.618 20.204 1.00 12.21 H new ATOM 0 HH11 ARG A 10 9.343 3.182 17.744 1.00 55.44 H new ATOM 0 HH12 ARG A 10 10.373 2.227 18.816 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.968 4.384 21.575 1.00 23.33 H new ATOM 0 HH22 ARG A 10 10.725 2.905 20.977 1.00 23.33 H new ATOM 186 N CYS A 11 10.161 7.006 13.904 1.00 0.22 N ATOM 187 CA CYS A 11 9.655 6.718 12.567 1.00 35.35 C ATOM 188 C CYS A 11 9.091 5.302 12.493 1.00 32.42 C ATOM 189 O CYS A 11 9.708 4.350 12.973 1.00 54.35 O ATOM 190 CB CYS A 11 10.765 6.891 11.529 1.00 14.30 C ATOM 191 SG CYS A 11 11.499 8.557 11.497 1.00 34.14 S ATOM 0 H CYS A 11 11.088 6.626 14.094 1.00 0.22 H new ATOM 0 HA CYS A 11 8.852 7.423 12.350 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.551 6.163 11.729 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.363 6.664 10.542 1.00 14.30 H new ATOM 196 N VAL A 12 7.915 5.169 11.889 1.00 41.23 N ATOM 197 CA VAL A 12 7.268 3.871 11.750 1.00 45.12 C ATOM 198 C VAL A 12 6.505 3.774 10.433 1.00 54.44 C ATOM 199 O VAL A 12 5.939 4.758 9.956 1.00 43.40 O ATOM 200 CB VAL A 12 6.296 3.601 12.914 1.00 53.35 C ATOM 201 CG1 VAL A 12 7.063 3.285 14.189 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.369 4.789 13.120 1.00 34.31 C ATOM 0 H VAL A 12 7.390 5.946 11.488 1.00 41.23 H new ATOM 0 HA VAL A 12 8.059 3.121 11.764 1.00 45.12 H new ATOM 0 HB VAL A 12 5.687 2.733 12.661 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.359 3.097 15.000 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.681 2.401 14.032 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.700 4.130 14.450 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.689 4.581 13.946 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.960 5.676 13.351 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.793 4.963 12.211 1.00 34.31 H new ATOM 212 N THR A 13 6.493 2.580 9.849 1.00 61.42 N ATOM 213 CA THR A 13 5.800 2.353 8.587 1.00 14.20 C ATOM 214 C THR A 13 4.336 1.997 8.819 1.00 44.22 C ATOM 215 O THR A 13 4.023 0.920 9.326 1.00 64.42 O ATOM 216 CB THR A 13 6.468 1.230 7.773 1.00 42.14 C ATOM 217 OG1 THR A 13 7.871 1.186 8.058 1.00 63.43 O ATOM 218 CG2 THR A 13 6.254 1.442 6.281 1.00 14.03 C ATOM 0 H THR A 13 6.956 1.755 10.230 1.00 61.42 H new ATOM 0 HA THR A 13 5.859 3.284 8.023 1.00 14.20 H new ATOM 0 HB THR A 13 6.010 0.283 8.058 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.288 0.468 7.538 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.735 0.636 5.726 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.186 1.445 6.063 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.688 2.397 5.983 1.00 14.03 H new ATOM 226 N TYR A 14 3.444 2.906 8.444 1.00 34.12 N ATOM 227 CA TYR A 14 2.012 2.686 8.612 1.00 51.51 C ATOM 228 C TYR A 14 1.368 2.257 7.297 1.00 50.14 C ATOM 229 O TYR A 14 1.295 3.035 6.345 1.00 10.32 O ATOM 230 CB TYR A 14 1.339 3.958 9.132 1.00 63.22 C ATOM 231 CG TYR A 14 1.631 4.247 10.587 1.00 63.13 C ATOM 232 CD1 TYR A 14 2.066 5.502 10.993 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.473 3.264 11.557 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.336 5.770 12.321 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.739 3.523 12.887 1.00 73.05 C ATOM 236 CZ TYR A 14 2.170 4.777 13.264 1.00 73.35 C ATOM 237 OH TYR A 14 2.437 5.040 14.588 1.00 14.25 O ATOM 0 H TYR A 14 3.686 3.802 8.022 1.00 34.12 H new ATOM 0 HA TYR A 14 1.875 1.886 9.339 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.667 4.805 8.529 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.261 3.870 8.997 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.195 6.282 10.257 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.136 2.280 11.265 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.675 6.751 12.619 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.610 2.748 13.628 1.00 73.05 H new ATOM 0 HH TYR A 14 2.269 4.235 15.122 1.00 14.25 H new ATOM 247 N CYS A 15 0.899 1.015 7.254 1.00 31.41 N ATOM 248 CA CYS A 15 0.260 0.480 6.058 1.00 13.53 C ATOM 249 C CYS A 15 -1.228 0.241 6.297 1.00 21.11 C ATOM 250 O CYS A 15 -1.619 -0.344 7.307 1.00 73.25 O ATOM 251 CB CYS A 15 0.936 -0.826 5.634 1.00 32.15 C ATOM 252 SG CYS A 15 2.721 -0.668 5.308 1.00 20.50 S ATOM 0 H CYS A 15 0.949 0.360 8.034 1.00 31.41 H new ATOM 0 HA CYS A 15 0.369 1.214 5.259 1.00 13.53 H new ATOM 0 HB2 CYS A 15 0.785 -1.571 6.415 1.00 32.15 H new ATOM 0 HB3 CYS A 15 0.445 -1.202 4.736 1.00 32.15 H new ATOM 257 N ARG A 16 -2.053 0.698 5.360 1.00 43.54 N ATOM 258 CA ARG A 16 -3.497 0.536 5.469 1.00 30.24 C ATOM 259 C ARG A 16 -3.903 -0.913 5.214 1.00 22.21 C ATOM 260 O ARG A 16 -3.603 -1.476 4.161 1.00 42.43 O ATOM 261 CB ARG A 16 -4.212 1.459 4.480 1.00 34.34 C ATOM 262 CG ARG A 16 -3.974 2.937 4.744 1.00 63.10 C ATOM 263 CD ARG A 16 -4.859 3.809 3.869 1.00 42.02 C ATOM 264 NE ARG A 16 -4.344 3.921 2.507 1.00 32.32 N ATOM 265 CZ ARG A 16 -4.739 4.851 1.646 1.00 3.33 C ATOM 266 NH1 ARG A 16 -5.648 5.747 2.004 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -4.222 4.889 0.424 1.00 13.41 N ATOM 0 H ARG A 16 -1.745 1.183 4.517 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.791 0.804 6.484 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.880 1.221 3.469 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -5.283 1.260 4.519 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -4.169 3.156 5.794 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -2.927 3.177 4.558 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.866 3.392 3.842 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -4.937 4.803 4.310 1.00 42.02 H new ATOM 0 HE ARG A 16 -3.642 3.247 2.200 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -6.046 5.723 2.943 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -5.950 6.461 1.340 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -3.520 4.203 0.146 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -4.526 5.604 -0.237 1.00 13.41 H new ATOM 281 N GLY A 17 -4.586 -1.512 6.184 1.00 72.52 N ATOM 282 CA GLY A 17 -5.020 -2.890 6.045 1.00 45.01 C ATOM 283 C GLY A 17 -5.437 -3.502 7.367 1.00 40.42 C ATOM 284 O GLY A 17 -4.642 -3.573 8.304 1.00 30.32 O ATOM 0 H GLY A 17 -4.847 -1.068 7.064 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -5.856 -2.936 5.347 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -4.212 -3.481 5.614 1.00 45.01 H new ATOM 288 N ARG A 18 -6.689 -3.944 7.444 1.00 13.42 N ATOM 289 CA ARG A 18 -7.211 -4.551 8.662 1.00 63.30 C ATOM 290 C ARG A 18 -7.754 -5.950 8.384 1.00 71.44 C ATOM 291 O ARG A 18 -8.550 -6.145 7.466 1.00 73.55 O ATOM 292 CB ARG A 18 -8.311 -3.675 9.262 1.00 34.02 C ATOM 293 CG ARG A 18 -7.785 -2.545 10.132 1.00 12.32 C ATOM 294 CD ARG A 18 -8.904 -1.879 10.917 1.00 74.02 C ATOM 295 NE ARG A 18 -8.394 -1.105 12.046 1.00 41.45 N ATOM 296 CZ ARG A 18 -7.825 0.089 11.922 1.00 5.32 C ATOM 297 NH1 ARG A 18 -7.694 0.643 10.726 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -7.386 0.731 12.998 1.00 71.31 N ATOM 0 H ARG A 18 -7.360 -3.893 6.677 1.00 13.42 H new ATOM 0 HA ARG A 18 -6.392 -4.634 9.376 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -8.908 -3.252 8.454 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -8.977 -4.300 9.857 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -7.037 -2.934 10.822 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -7.287 -1.804 9.506 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -9.471 -1.224 10.255 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -9.594 -2.640 11.281 1.00 74.02 H new ATOM 0 HE ARG A 18 -8.479 -1.503 12.981 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -8.030 0.153 9.897 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -7.257 1.560 10.634 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -7.486 0.307 13.921 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -6.949 1.648 12.902 1.00 71.31 H new HETATM 312 N NH2 A 19 -7.316 -6.918 9.182 1.00 40.41 N TER 315 NH2 A 19