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=-0.018) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.196 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.823 0.000 0.000 1.00 71.34 N HETATM 2 CA PCA A 1 0.262 1.336 0.209 1.00 12.33 C HETATM 3 CB PCA A 1 -1.243 1.134 -0.023 1.00 3.33 C HETATM 4 CG PCA A 1 -1.402 -0.333 0.389 1.00 24.22 C HETATM 5 CD PCA A 1 -0.082 -0.933 -0.090 1.00 22.13 C HETATM 6 OE PCA A 1 0.141 -2.124 -0.021 1.00 13.25 O HETATM 7 C PCA A 1 0.567 1.707 1.637 1.00 75.52 C HETATM 8 O PCA A 1 -0.246 1.715 2.561 1.00 42.33 O HETATM 0 H2 PCA A 1 0.638 -0.305 -0.977 1.00 71.34 H new HETATM 0 HA PCA A 1 0.651 2.123 -0.437 1.00 12.33 H new HETATM 0 HB2 PCA A 1 -1.849 1.803 0.588 1.00 3.33 H new HETATM 0 HB3 PCA A 1 -1.528 1.305 -1.061 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -1.536 -0.444 1.465 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -2.262 -0.802 -0.089 1.00 24.22 H new ATOM 15 N CYS A 2 1.849 2.019 1.799 1.00 32.41 N ATOM 16 CA CYS A 2 2.386 2.396 3.101 1.00 32.00 C ATOM 17 C CYS A 2 3.048 3.769 3.039 1.00 11.20 C ATOM 18 O CYS A 2 3.569 4.172 1.999 1.00 22.44 O ATOM 19 CB CYS A 2 3.396 1.352 3.581 1.00 34.12 C ATOM 20 SG CYS A 2 2.766 -0.358 3.558 1.00 62.12 S ATOM 0 H CYS A 2 2.535 2.018 1.044 1.00 32.41 H new ATOM 0 HA CYS A 2 1.558 2.443 3.808 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.286 1.408 2.955 1.00 34.12 H new ATOM 0 HB3 CYS A 2 3.705 1.601 4.596 1.00 34.12 H new ATOM 25 N ARG A 3 3.023 4.483 4.160 1.00 21.44 N ATOM 26 CA ARG A 3 3.619 5.811 4.233 1.00 45.14 C ATOM 27 C ARG A 3 4.644 5.885 5.362 1.00 20.23 C ATOM 28 O ARG A 3 4.596 5.100 6.309 1.00 23.22 O ATOM 29 CB ARG A 3 2.535 6.870 4.444 1.00 32.32 C ATOM 30 CG ARG A 3 1.557 6.527 5.556 1.00 11.41 C ATOM 31 CD ARG A 3 0.466 7.578 5.682 1.00 21.52 C ATOM 32 NE ARG A 3 -0.420 7.589 4.521 1.00 5.50 N ATOM 33 CZ ARG A 3 -1.403 8.467 4.355 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.625 9.400 5.270 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -2.166 8.413 3.270 1.00 41.23 N ATOM 0 H ARG A 3 2.596 4.164 5.030 1.00 21.44 H new ATOM 0 HA ARG A 3 4.128 6.006 3.289 1.00 45.14 H new ATOM 0 HB2 ARG A 3 3.010 7.824 4.671 1.00 32.32 H new ATOM 0 HB3 ARG A 3 1.983 7.003 3.514 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.106 5.555 5.358 1.00 11.41 H new ATOM 0 HG3 ARG A 3 2.094 6.443 6.501 1.00 11.41 H new ATOM 0 HD2 ARG A 3 -0.118 7.388 6.582 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.922 8.561 5.800 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.276 6.884 3.798 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.040 9.445 6.105 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -2.381 10.073 5.140 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -1.998 7.697 2.563 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -2.921 9.087 3.143 1.00 41.23 H new ATOM 49 N ARG A 4 5.568 6.834 5.253 1.00 21.00 N ATOM 50 CA ARG A 4 6.605 7.009 6.263 1.00 71.20 C ATOM 51 C ARG A 4 6.366 8.281 7.072 1.00 23.23 C ATOM 52 O ARG A 4 6.500 9.392 6.557 1.00 12.35 O ATOM 53 CB ARG A 4 7.985 7.063 5.605 1.00 52.12 C ATOM 54 CG ARG A 4 9.122 6.688 6.541 1.00 2.45 C ATOM 55 CD ARG A 4 10.428 7.343 6.121 1.00 74.43 C ATOM 56 NE ARG A 4 10.387 8.795 6.273 1.00 35.11 N ATOM 57 CZ ARG A 4 11.450 9.579 6.133 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.632 9.053 5.840 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.333 10.891 6.287 1.00 3.13 N ATOM 0 H ARG A 4 5.620 7.493 4.476 1.00 21.00 H new ATOM 0 HA ARG A 4 6.566 6.155 6.939 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.995 6.391 4.747 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.157 8.069 5.223 1.00 52.12 H new ATOM 0 HG2 ARG A 4 8.872 6.991 7.558 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.244 5.605 6.552 1.00 2.45 H new ATOM 0 HD2 ARG A 4 11.245 6.939 6.719 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.641 7.093 5.081 1.00 74.43 H new ATOM 0 HE ARG A 4 9.493 9.231 6.499 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.726 8.044 5.722 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.447 9.657 5.733 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.426 11.299 6.513 1.00 3.13 H new ATOM 0 HH22 ARG A 4 12.150 11.492 6.179 1.00 3.13 H new ATOM 73 N LEU A 5 6.011 8.110 8.341 1.00 74.21 N ATOM 74 CA LEU A 5 5.753 9.244 9.222 1.00 21.02 C ATOM 75 C LEU A 5 6.563 9.129 10.510 1.00 13.34 C ATOM 76 O LEU A 5 6.666 8.051 11.097 1.00 43.32 O ATOM 77 CB LEU A 5 4.261 9.330 9.551 1.00 32.32 C ATOM 78 CG LEU A 5 3.808 10.590 10.288 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.952 11.812 9.394 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.370 10.442 10.764 1.00 23.04 C ATOM 0 H LEU A 5 5.895 7.198 8.783 1.00 74.21 H new ATOM 0 HA LEU A 5 6.058 10.153 8.703 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.699 9.256 8.620 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.992 8.463 10.155 1.00 32.32 H new ATOM 0 HG LEU A 5 4.446 10.726 11.161 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.625 12.700 9.936 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.996 11.929 9.103 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.339 11.685 8.502 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.065 11.349 11.287 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.718 10.280 9.906 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.297 9.591 11.441 1.00 23.04 H new ATOM 92 N CYS A 6 7.135 10.246 10.944 1.00 70.23 N ATOM 93 CA CYS A 6 7.935 10.273 12.163 1.00 11.24 C ATOM 94 C CYS A 6 7.290 11.168 13.217 1.00 71.41 C ATOM 95 O CYS A 6 7.025 12.345 12.970 1.00 1.24 O ATOM 96 CB CYS A 6 9.351 10.764 11.858 1.00 44.43 C ATOM 97 SG CYS A 6 10.207 9.809 10.564 1.00 5.11 S ATOM 0 H CYS A 6 7.060 11.146 10.470 1.00 70.23 H new ATOM 0 HA CYS A 6 7.987 9.258 12.556 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.304 11.809 11.552 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.942 10.727 12.773 1.00 44.43 H new ATOM 102 N TYR A 7 7.042 10.603 14.393 1.00 72.31 N ATOM 103 CA TYR A 7 6.427 11.348 15.485 1.00 41.52 C ATOM 104 C TYR A 7 7.204 11.154 16.783 1.00 24.10 C ATOM 105 O TYR A 7 7.631 10.045 17.106 1.00 1.14 O ATOM 106 CB TYR A 7 4.975 10.908 15.676 1.00 34.42 C ATOM 107 CG TYR A 7 4.058 12.024 16.125 1.00 12.55 C ATOM 108 CD1 TYR A 7 3.980 13.214 15.413 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.271 11.888 17.262 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.145 14.237 15.819 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.431 12.905 17.675 1.00 71.34 C ATOM 112 CZ TYR A 7 2.372 14.077 16.951 1.00 34.11 C ATOM 113 OH TYR A 7 1.538 15.092 17.360 1.00 64.40 O ATOM 0 H TYR A 7 7.257 9.631 14.615 1.00 72.31 H new ATOM 0 HA TYR A 7 6.448 12.406 15.226 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.602 10.498 14.737 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.942 10.104 16.411 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.583 13.342 14.526 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.316 10.972 17.833 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.097 15.156 15.254 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.824 12.782 18.560 1.00 71.34 H new ATOM 0 HH TYR A 7 1.064 14.818 18.173 1.00 64.40 H new ATOM 123 N LYS A 8 7.385 12.241 17.525 1.00 12.34 N ATOM 124 CA LYS A 8 8.109 12.194 18.790 1.00 43.21 C ATOM 125 C LYS A 8 9.472 11.533 18.612 1.00 54.23 C ATOM 126 O LYS A 8 9.898 10.734 19.446 1.00 12.21 O ATOM 127 CB LYS A 8 7.295 11.433 19.839 1.00 55.33 C ATOM 128 CG LYS A 8 5.954 12.075 20.151 1.00 31.14 C ATOM 129 CD LYS A 8 5.211 11.315 21.238 1.00 0.33 C ATOM 130 CE LYS A 8 4.754 9.949 20.750 1.00 62.13 C ATOM 131 NZ LYS A 8 3.624 9.419 21.562 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.040 13.167 17.272 1.00 12.34 H new ATOM 0 HA LYS A 8 8.263 13.218 19.130 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.128 10.414 19.489 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.877 11.363 20.758 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.108 13.107 20.468 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.346 12.107 19.247 1.00 31.14 H new ATOM 0 HD2 LYS A 8 5.858 11.194 22.107 1.00 0.33 H new ATOM 0 HD3 LYS A 8 4.347 11.894 21.563 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.449 10.020 19.706 1.00 62.13 H new ATOM 0 HE3 LYS A 8 5.590 9.250 20.791 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 3.342 8.487 21.198 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 3.922 9.327 22.554 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 2.817 10.073 21.502 1.00 4.24 H new ATOM 145 N GLN A 9 10.152 11.873 17.522 1.00 41.24 N ATOM 146 CA GLN A 9 11.467 11.313 17.236 1.00 21.41 C ATOM 147 C GLN A 9 11.383 9.804 17.032 1.00 23.11 C ATOM 148 O GLN A 9 12.287 9.064 17.421 1.00 75.51 O ATOM 149 CB GLN A 9 12.439 11.632 18.374 1.00 12.21 C ATOM 150 CG GLN A 9 12.372 13.076 18.844 1.00 43.25 C ATOM 151 CD GLN A 9 13.367 13.377 19.948 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.562 13.114 19.811 1.00 71.33 O ATOM 153 NE2 GLN A 9 12.878 13.932 21.051 1.00 52.14 N ATOM 0 H GLN A 9 9.814 12.534 16.822 1.00 41.24 H new ATOM 0 HA GLN A 9 11.835 11.766 16.315 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.227 10.974 19.217 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.455 11.412 18.045 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.561 13.738 17.999 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.364 13.292 19.199 1.00 43.25 H new ATOM 0 HE21 GLN A 9 11.880 14.133 21.122 1.00 52.14 H new ATOM 0 HE22 GLN A 9 13.500 14.157 21.827 1.00 52.14 H new ATOM 162 N ARG A 10 10.293 9.355 16.418 1.00 40.52 N ATOM 163 CA ARG A 10 10.091 7.934 16.163 1.00 3.44 C ATOM 164 C ARG A 10 9.446 7.713 14.798 1.00 75.40 C ATOM 165 O ARG A 10 8.333 8.173 14.544 1.00 73.13 O ATOM 166 CB ARG A 10 9.218 7.317 17.258 1.00 15.33 C ATOM 167 CG ARG A 10 9.063 5.810 17.135 1.00 74.13 C ATOM 168 CD ARG A 10 10.301 5.079 17.631 1.00 12.41 C ATOM 169 NE ARG A 10 11.327 4.976 16.596 1.00 12.21 N ATOM 170 CZ ARG A 10 12.404 4.207 16.703 1.00 44.43 C ATOM 171 NH1 ARG A 10 12.595 3.476 17.793 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 13.292 4.166 15.718 1.00 23.33 N ATOM 0 H ARG A 10 9.537 9.955 16.088 1.00 40.52 H new ATOM 0 HA ARG A 10 11.066 7.447 16.168 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.650 7.551 18.231 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.231 7.779 17.228 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.194 5.485 17.707 1.00 74.13 H new ATOM 0 HG3 ARG A 10 8.876 5.546 16.094 1.00 74.13 H new ATOM 0 HD2 ARG A 10 10.709 5.603 18.495 1.00 12.41 H new ATOM 0 HD3 ARG A 10 10.022 4.080 17.966 1.00 12.41 H new ATOM 0 HE ARG A 10 11.209 5.525 15.744 1.00 12.21 H new ATOM 0 HH11 ARG A 10 11.914 3.504 18.552 1.00 55.44 H new ATOM 0 HH12 ARG A 10 13.423 2.886 17.873 1.00 55.44 H new ATOM 0 HH21 ARG A 10 13.148 4.726 14.878 1.00 23.33 H new ATOM 0 HH22 ARG A 10 14.119 3.575 15.801 1.00 23.33 H new ATOM 186 N CYS A 11 10.153 7.005 13.923 1.00 0.22 N ATOM 187 CA CYS A 11 9.651 6.723 12.584 1.00 35.35 C ATOM 188 C CYS A 11 9.106 5.301 12.495 1.00 32.42 C ATOM 189 O CYS A 11 9.742 4.351 12.953 1.00 54.35 O ATOM 190 CB CYS A 11 10.760 6.922 11.549 1.00 14.30 C ATOM 191 SG CYS A 11 11.491 8.591 11.553 1.00 34.14 S ATOM 0 H CYS A 11 11.076 6.616 14.118 1.00 0.22 H new ATOM 0 HA CYS A 11 8.838 7.418 12.374 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.548 6.191 11.732 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.358 6.716 10.557 1.00 14.30 H new ATOM 196 N VAL A 12 7.925 5.161 11.903 1.00 41.23 N ATOM 197 CA VAL A 12 7.294 3.855 11.752 1.00 45.12 C ATOM 198 C VAL A 12 6.529 3.763 10.437 1.00 54.44 C ATOM 199 O VAL A 12 5.979 4.753 9.954 1.00 43.40 O ATOM 200 CB VAL A 12 6.330 3.560 12.917 1.00 53.35 C ATOM 201 CG1 VAL A 12 7.106 3.297 14.199 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.351 4.709 13.102 1.00 34.31 C ATOM 0 H VAL A 12 7.385 5.937 11.520 1.00 41.23 H new ATOM 0 HA VAL A 12 8.094 3.114 11.756 1.00 45.12 H new ATOM 0 HB VAL A 12 5.760 2.663 12.676 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.408 3.091 15.011 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.762 2.438 14.057 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.704 4.173 14.449 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.678 4.484 13.929 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.901 5.624 13.321 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.771 4.844 12.189 1.00 34.31 H new ATOM 212 N THR A 13 6.496 2.565 9.860 1.00 61.42 N ATOM 213 CA THR A 13 5.799 2.342 8.600 1.00 14.20 C ATOM 214 C THR A 13 4.324 2.035 8.835 1.00 44.22 C ATOM 215 O THR A 13 3.983 1.069 9.518 1.00 64.42 O ATOM 216 CB THR A 13 6.432 1.185 7.804 1.00 42.14 C ATOM 217 OG1 THR A 13 7.846 1.152 8.030 1.00 63.43 O ATOM 218 CG2 THR A 13 6.154 1.336 6.316 1.00 14.03 C ATOM 0 H THR A 13 6.944 1.734 10.246 1.00 61.42 H new ATOM 0 HA THR A 13 5.889 3.262 8.022 1.00 14.20 H new ATOM 0 HB THR A 13 5.988 0.251 8.147 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.241 0.413 7.522 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.611 0.508 5.775 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.078 1.332 6.145 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.574 2.277 5.961 1.00 14.03 H new ATOM 226 N TYR A 14 3.455 2.862 8.265 1.00 34.12 N ATOM 227 CA TYR A 14 2.016 2.679 8.414 1.00 51.51 C ATOM 228 C TYR A 14 1.387 2.215 7.103 1.00 50.14 C ATOM 229 O TYR A 14 1.551 2.853 6.062 1.00 10.32 O ATOM 230 CB TYR A 14 1.360 3.981 8.874 1.00 63.22 C ATOM 231 CG TYR A 14 1.642 4.323 10.320 1.00 63.13 C ATOM 232 CD1 TYR A 14 2.076 5.592 10.682 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.474 3.377 11.324 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.335 5.909 12.002 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.730 3.685 12.646 1.00 73.05 C ATOM 236 CZ TYR A 14 2.160 4.952 12.980 1.00 73.35 C ATOM 237 OH TYR A 14 2.417 5.262 14.296 1.00 14.25 O ATOM 0 H TYR A 14 3.722 3.665 7.696 1.00 34.12 H new ATOM 0 HA TYR A 14 1.850 1.910 9.168 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.709 4.797 8.242 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.282 3.905 8.731 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.213 6.344 9.919 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.137 2.384 11.066 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.672 6.900 12.266 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.594 2.938 13.414 1.00 73.05 H new ATOM 0 HH TYR A 14 2.243 4.477 14.857 1.00 14.25 H new ATOM 247 N CYS A 15 0.666 1.101 7.162 1.00 31.41 N ATOM 248 CA CYS A 15 0.011 0.550 5.982 1.00 13.53 C ATOM 249 C CYS A 15 -1.501 0.483 6.180 1.00 21.11 C ATOM 250 O CYS A 15 -1.982 0.055 7.229 1.00 73.25 O ATOM 251 CB CYS A 15 0.558 -0.846 5.675 1.00 32.15 C ATOM 252 SG CYS A 15 2.363 -0.902 5.440 1.00 20.50 S ATOM 0 H CYS A 15 0.520 0.561 8.015 1.00 31.41 H new ATOM 0 HA CYS A 15 0.221 1.209 5.140 1.00 13.53 H new ATOM 0 HB2 CYS A 15 0.287 -1.518 6.490 1.00 32.15 H new ATOM 0 HB3 CYS A 15 0.073 -1.225 4.775 1.00 32.15 H new ATOM 257 N ARG A 16 -2.244 0.910 5.164 1.00 43.54 N ATOM 258 CA ARG A 16 -3.701 0.900 5.226 1.00 30.24 C ATOM 259 C ARG A 16 -4.250 -0.479 4.876 1.00 22.21 C ATOM 260 O ARG A 16 -3.979 -1.012 3.801 1.00 42.43 O ATOM 261 CB ARG A 16 -4.280 1.949 4.275 1.00 34.34 C ATOM 262 CG ARG A 16 -3.863 3.372 4.609 1.00 63.10 C ATOM 263 CD ARG A 16 -4.746 4.391 3.906 1.00 42.02 C ATOM 264 NE ARG A 16 -4.815 4.154 2.466 1.00 32.32 N ATOM 265 CZ ARG A 16 -5.620 4.823 1.649 1.00 3.33 C ATOM 266 NH1 ARG A 16 -6.421 5.766 2.127 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -5.626 4.551 0.351 1.00 13.41 N ATOM 0 H ARG A 16 -1.861 1.267 4.288 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.998 1.142 6.246 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.966 1.717 3.257 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -5.368 1.884 4.295 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -3.917 3.525 5.687 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -2.824 3.526 4.317 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.750 4.353 4.328 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -4.360 5.394 4.090 1.00 42.02 H new ATOM 0 HE ARG A 16 -4.212 3.435 2.066 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -6.420 5.979 3.125 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -7.038 6.278 1.497 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -5.012 3.827 -0.021 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -6.245 5.066 -0.275 1.00 13.41 H new ATOM 281 N GLY A 17 -5.025 -1.052 5.792 1.00 72.52 N ATOM 282 CA GLY A 17 -5.600 -2.365 5.562 1.00 45.01 C ATOM 283 C GLY A 17 -6.493 -2.815 6.702 1.00 40.42 C ATOM 284 O GLY A 17 -7.291 -2.034 7.220 1.00 30.32 O ATOM 0 H GLY A 17 -5.265 -0.630 6.689 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -6.177 -2.349 4.637 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -4.798 -3.090 5.425 1.00 45.01 H new ATOM 288 N ARG A 18 -6.359 -4.078 7.092 1.00 13.42 N ATOM 289 CA ARG A 18 -7.162 -4.632 8.176 1.00 63.30 C ATOM 290 C ARG A 18 -6.576 -4.257 9.533 1.00 71.44 C ATOM 291 O ARG A 18 -7.245 -3.638 10.360 1.00 73.55 O ATOM 292 CB ARG A 18 -7.249 -6.154 8.048 1.00 34.02 C ATOM 293 CG ARG A 18 -8.376 -6.770 8.861 1.00 12.32 C ATOM 294 CD ARG A 18 -9.692 -6.741 8.099 1.00 74.02 C ATOM 295 NE ARG A 18 -9.862 -7.922 7.256 1.00 41.45 N ATOM 296 CZ ARG A 18 -10.872 -8.080 6.408 1.00 5.32 C ATOM 297 NH1 ARG A 18 -11.796 -7.138 6.289 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -10.958 -9.183 5.675 1.00 71.31 N ATOM 0 H ARG A 18 -5.702 -4.737 6.674 1.00 13.42 H new ATOM 0 HA ARG A 18 -8.165 -4.211 8.104 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -7.385 -6.415 6.998 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -6.302 -6.592 8.365 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -8.123 -7.800 9.114 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -8.486 -6.229 9.801 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -10.519 -6.678 8.806 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -9.733 -5.845 7.480 1.00 74.02 H new ATOM 0 HE ARG A 18 -9.167 -8.666 7.322 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -11.733 -6.288 6.850 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -12.570 -7.263 5.637 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -10.248 -9.910 5.763 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -11.734 -9.304 5.024 1.00 71.31 H new HETATM 312 N NH2 A 19 -5.322 -4.637 9.756 1.00 40.41 N TER 315 NH2 A 19