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=-0.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.173 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.888 -0.191 -0.599 1.00 71.34 N HETATM 2 CA PCA A 1 1.706 0.998 -0.358 1.00 12.33 C HETATM 3 CB PCA A 1 1.001 2.092 -1.174 1.00 3.33 C HETATM 4 CG PCA A 1 -0.444 1.580 -1.152 1.00 24.22 C HETATM 5 CD PCA A 1 -0.236 0.069 -1.207 1.00 22.13 C HETATM 6 OE PCA A 1 -1.169 -0.701 -1.295 1.00 13.25 O HETATM 7 C PCA A 1 1.637 1.269 1.123 1.00 75.52 C HETATM 8 O PCA A 1 0.806 0.794 1.898 1.00 42.33 O HETATM 0 H2 PCA A 1 0.902 -0.422 -1.613 1.00 71.34 H new HETATM 0 HA PCA A 1 2.756 0.920 -0.641 1.00 12.33 H new HETATM 0 HB2 PCA A 1 1.098 3.076 -0.716 1.00 3.33 H new HETATM 0 HB3 PCA A 1 1.396 2.171 -2.187 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -0.974 1.888 -0.251 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -1.021 1.945 -2.002 1.00 24.22 H new ATOM 15 N CYS A 2 2.607 2.087 1.517 1.00 32.41 N ATOM 16 CA CYS A 2 2.756 2.482 2.913 1.00 32.00 C ATOM 17 C CYS A 2 3.090 3.966 3.025 1.00 11.20 C ATOM 18 O CYS A 2 3.263 4.653 2.018 1.00 22.44 O ATOM 19 CB CYS A 2 3.849 1.650 3.586 1.00 34.12 C ATOM 20 SG CYS A 2 3.695 -0.144 3.309 1.00 62.12 S ATOM 0 H CYS A 2 3.302 2.490 0.889 1.00 32.41 H new ATOM 0 HA CYS A 2 1.808 2.302 3.419 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.821 1.981 3.219 1.00 34.12 H new ATOM 0 HB3 CYS A 2 3.830 1.844 4.658 1.00 34.12 H new ATOM 25 N ARG A 3 3.179 4.455 4.257 1.00 21.44 N ATOM 26 CA ARG A 3 3.491 5.858 4.502 1.00 45.14 C ATOM 27 C ARG A 3 4.580 5.996 5.563 1.00 20.23 C ATOM 28 O ARG A 3 4.586 5.272 6.558 1.00 23.22 O ATOM 29 CB ARG A 3 2.236 6.613 4.944 1.00 32.32 C ATOM 30 CG ARG A 3 1.666 6.126 6.266 1.00 11.41 C ATOM 31 CD ARG A 3 0.557 7.038 6.765 1.00 21.52 C ATOM 32 NE ARG A 3 -0.523 7.172 5.790 1.00 5.50 N ATOM 33 CZ ARG A 3 -1.438 6.233 5.576 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.406 5.100 6.264 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -2.389 6.428 4.672 1.00 41.23 N ATOM 0 H ARG A 3 3.039 3.900 5.102 1.00 21.44 H new ATOM 0 HA ARG A 3 3.857 6.290 3.571 1.00 45.14 H new ATOM 0 HB2 ARG A 3 2.471 7.674 5.028 1.00 32.32 H new ATOM 0 HB3 ARG A 3 1.473 6.516 4.171 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.280 5.114 6.146 1.00 11.41 H new ATOM 0 HG3 ARG A 3 2.461 6.077 7.010 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.156 6.643 7.698 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.969 8.022 6.986 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.577 8.032 5.245 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -0.677 4.947 6.961 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -2.110 4.382 6.097 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -2.418 7.299 4.141 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -3.092 5.707 4.507 1.00 41.23 H new ATOM 49 N ARG A 4 5.499 6.930 5.341 1.00 21.00 N ATOM 50 CA ARG A 4 6.594 7.162 6.276 1.00 71.20 C ATOM 51 C ARG A 4 6.343 8.416 7.108 1.00 23.23 C ATOM 52 O ARG A 4 6.486 9.537 6.617 1.00 12.35 O ATOM 53 CB ARG A 4 7.918 7.292 5.522 1.00 52.12 C ATOM 54 CG ARG A 4 9.131 7.392 6.433 1.00 2.45 C ATOM 55 CD ARG A 4 10.314 8.028 5.720 1.00 74.43 C ATOM 56 NE ARG A 4 11.283 8.586 6.658 1.00 35.11 N ATOM 57 CZ ARG A 4 12.355 9.276 6.283 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.593 9.491 4.998 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.191 9.752 7.198 1.00 3.13 N ATOM 0 H ARG A 4 5.507 7.538 4.522 1.00 21.00 H new ATOM 0 HA ARG A 4 6.651 6.307 6.949 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.038 6.431 4.865 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.879 8.176 4.885 1.00 52.12 H new ATOM 0 HG2 ARG A 4 8.877 7.980 7.315 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.408 6.397 6.782 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.804 7.282 5.094 1.00 74.43 H new ATOM 0 HD3 ARG A 4 9.957 8.816 5.057 1.00 74.43 H new ATOM 0 HE ARG A 4 11.129 8.438 7.655 1.00 35.11 H new ATOM 0 HH11 ARG A 4 11.953 9.127 4.293 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.417 10.021 4.714 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.010 9.588 8.188 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.014 10.282 6.911 1.00 3.13 H new ATOM 73 N LEU A 5 5.967 8.220 8.366 1.00 74.21 N ATOM 74 CA LEU A 5 5.696 9.336 9.266 1.00 21.02 C ATOM 75 C LEU A 5 6.498 9.203 10.557 1.00 13.34 C ATOM 76 O LEU A 5 6.466 8.163 11.215 1.00 43.32 O ATOM 77 CB LEU A 5 4.202 9.406 9.586 1.00 32.32 C ATOM 78 CG LEU A 5 3.714 10.703 10.235 1.00 24.12 C ATOM 79 CD1 LEU A 5 2.243 10.933 9.928 1.00 52.03 C ATOM 80 CD2 LEU A 5 3.949 10.667 11.738 1.00 23.04 C ATOM 0 H LEU A 5 5.843 7.299 8.787 1.00 74.21 H new ATOM 0 HA LEU A 5 5.999 10.256 8.766 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.645 9.254 8.661 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.953 8.576 10.248 1.00 32.32 H new ATOM 0 HG LEU A 5 4.284 11.533 9.818 1.00 24.12 H new ATOM 0 HD11 LEU A 5 1.914 11.860 10.398 1.00 52.03 H new ATOM 0 HD12 LEU A 5 2.103 11.003 8.849 1.00 52.03 H new ATOM 0 HD13 LEU A 5 1.656 10.101 10.316 1.00 52.03 H new ATOM 0 HD21 LEU A 5 3.596 11.597 12.184 1.00 23.04 H new ATOM 0 HD22 LEU A 5 3.405 9.828 12.171 1.00 23.04 H new ATOM 0 HD23 LEU A 5 5.014 10.550 11.937 1.00 23.04 H new ATOM 92 N CYS A 6 7.216 10.263 10.912 1.00 70.23 N ATOM 93 CA CYS A 6 8.025 10.266 12.125 1.00 11.24 C ATOM 94 C CYS A 6 7.447 11.224 13.163 1.00 71.41 C ATOM 95 O CYS A 6 7.253 12.409 12.890 1.00 1.24 O ATOM 96 CB CYS A 6 9.467 10.661 11.799 1.00 44.43 C ATOM 97 SG CYS A 6 10.248 9.632 10.514 1.00 5.11 S ATOM 0 H CYS A 6 7.254 11.131 10.377 1.00 70.23 H new ATOM 0 HA CYS A 6 8.015 9.259 12.541 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.483 11.702 11.475 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.063 10.601 12.709 1.00 44.43 H new ATOM 102 N TYR A 7 7.174 10.702 14.353 1.00 72.31 N ATOM 103 CA TYR A 7 6.616 11.508 15.432 1.00 41.52 C ATOM 104 C TYR A 7 7.399 11.307 16.725 1.00 24.10 C ATOM 105 O TYR A 7 7.772 10.186 17.071 1.00 1.14 O ATOM 106 CB TYR A 7 5.144 11.154 15.654 1.00 34.42 C ATOM 107 CG TYR A 7 4.299 12.327 16.097 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.281 13.510 15.368 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.519 12.252 17.244 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.510 14.584 15.770 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.745 13.320 17.652 1.00 71.34 C ATOM 112 CZ TYR A 7 2.743 14.484 16.912 1.00 34.11 C ATOM 113 OH TYR A 7 1.975 15.552 17.316 1.00 64.40 O ATOM 0 H TYR A 7 7.330 9.724 14.595 1.00 72.31 H new ATOM 0 HA TYR A 7 6.691 12.556 15.143 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.733 10.750 14.729 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.078 10.366 16.404 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.879 13.591 14.473 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.518 11.343 17.827 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.508 15.497 15.193 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.144 13.244 18.546 1.00 71.34 H new ATOM 0 HH TYR A 7 1.495 15.318 18.138 1.00 64.40 H new ATOM 123 N LYS A 8 7.646 12.402 17.437 1.00 12.34 N ATOM 124 CA LYS A 8 8.383 12.348 18.693 1.00 43.21 C ATOM 125 C LYS A 8 9.707 11.610 18.516 1.00 54.23 C ATOM 126 O LYS A 8 10.100 10.813 19.366 1.00 12.21 O ATOM 127 CB LYS A 8 7.543 11.660 19.772 1.00 55.33 C ATOM 128 CG LYS A 8 6.336 12.469 20.212 1.00 31.14 C ATOM 129 CD LYS A 8 5.249 11.579 20.792 1.00 0.33 C ATOM 130 CE LYS A 8 4.294 12.368 21.674 1.00 62.13 C ATOM 131 NZ LYS A 8 3.077 11.581 22.016 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.346 13.338 17.165 1.00 12.34 H new ATOM 0 HA LYS A 8 8.596 13.371 19.005 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.205 10.694 19.396 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.173 11.462 20.639 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.641 13.204 20.957 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.939 13.023 19.362 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.692 11.108 19.982 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.705 10.778 21.374 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.805 12.663 22.590 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.002 13.285 21.163 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 2.451 12.153 22.618 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 2.575 11.321 21.143 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.354 10.718 22.526 1.00 4.24 H new ATOM 145 N GLN A 9 10.389 11.885 17.410 1.00 41.24 N ATOM 146 CA GLN A 9 11.667 11.248 17.123 1.00 21.41 C ATOM 147 C GLN A 9 11.501 9.740 16.960 1.00 23.11 C ATOM 148 O GLN A 9 12.368 8.964 17.359 1.00 75.51 O ATOM 149 CB GLN A 9 12.670 11.544 18.240 1.00 12.21 C ATOM 150 CG GLN A 9 12.718 13.009 18.641 1.00 43.25 C ATOM 151 CD GLN A 9 13.805 13.300 19.658 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.933 12.822 19.533 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.470 14.088 20.672 1.00 52.14 N ATOM 0 H GLN A 9 10.077 12.545 16.698 1.00 41.24 H new ATOM 0 HA GLN A 9 12.045 11.657 16.186 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.415 10.945 19.114 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.663 11.231 17.918 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.883 13.620 17.753 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.752 13.301 19.053 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.523 14.462 20.736 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.159 14.320 21.387 1.00 52.14 H new ATOM 162 N ARG A 10 10.380 9.334 16.372 1.00 40.52 N ATOM 163 CA ARG A 10 10.099 7.921 16.157 1.00 3.44 C ATOM 164 C ARG A 10 9.426 7.698 14.806 1.00 75.40 C ATOM 165 O ARG A 10 8.336 8.211 14.552 1.00 73.13 O ATOM 166 CB ARG A 10 9.209 7.380 17.278 1.00 15.33 C ATOM 167 CG ARG A 10 8.982 5.879 17.206 1.00 74.13 C ATOM 168 CD ARG A 10 7.941 5.423 18.216 1.00 12.41 C ATOM 169 NE ARG A 10 7.336 4.149 17.841 1.00 12.21 N ATOM 170 CZ ARG A 10 6.300 3.612 18.476 1.00 44.43 C ATOM 171 NH1 ARG A 10 5.756 4.237 19.512 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 5.805 2.447 18.075 1.00 23.33 N ATOM 0 H ARG A 10 9.652 9.965 16.036 1.00 40.52 H new ATOM 0 HA ARG A 10 11.047 7.384 16.163 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.661 7.625 18.239 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.245 7.887 17.241 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.659 5.607 16.201 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.922 5.359 17.391 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.405 5.329 19.198 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.163 6.182 18.303 1.00 12.41 H new ATOM 0 HE ARG A 10 7.730 3.643 17.048 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.133 5.132 19.823 1.00 55.44 H new ATOM 0 HH12 ARG A 10 4.961 3.822 19.998 1.00 55.44 H new ATOM 0 HH21 ARG A 10 6.220 1.963 17.279 1.00 23.33 H new ATOM 0 HH22 ARG A 10 5.010 2.036 18.563 1.00 23.33 H new ATOM 186 N CYS A 11 10.083 6.931 13.943 1.00 0.22 N ATOM 187 CA CYS A 11 9.549 6.642 12.617 1.00 35.35 C ATOM 188 C CYS A 11 8.932 5.248 12.572 1.00 32.42 C ATOM 189 O CYS A 11 9.489 4.292 13.113 1.00 54.35 O ATOM 190 CB CYS A 11 10.654 6.757 11.564 1.00 14.30 C ATOM 191 SG CYS A 11 11.506 8.367 11.554 1.00 34.14 S ATOM 0 H CYS A 11 10.986 6.498 14.138 1.00 0.22 H new ATOM 0 HA CYS A 11 8.770 7.372 12.398 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.389 5.970 11.736 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.222 6.580 10.579 1.00 14.30 H new ATOM 196 N VAL A 12 7.778 5.138 11.922 1.00 41.23 N ATOM 197 CA VAL A 12 7.084 3.861 11.805 1.00 45.12 C ATOM 198 C VAL A 12 6.382 3.739 10.457 1.00 54.44 C ATOM 199 O VAL A 12 5.753 4.685 9.983 1.00 43.40 O ATOM 200 CB VAL A 12 6.048 3.679 12.929 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.742 3.430 14.260 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.135 4.893 13.013 1.00 34.31 C ATOM 0 H VAL A 12 7.304 5.919 11.468 1.00 41.23 H new ATOM 0 HA VAL A 12 7.841 3.081 11.890 1.00 45.12 H new ATOM 0 HB VAL A 12 5.435 2.808 12.698 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.994 3.304 15.042 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.350 2.528 14.190 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.380 4.280 14.502 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.409 4.747 13.813 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.730 5.782 13.221 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.611 5.020 12.066 1.00 34.31 H new ATOM 212 N THR A 13 6.493 2.564 9.842 1.00 61.42 N ATOM 213 CA THR A 13 5.870 2.318 8.549 1.00 14.20 C ATOM 214 C THR A 13 4.423 1.867 8.712 1.00 44.22 C ATOM 215 O THR A 13 4.144 0.875 9.386 1.00 64.42 O ATOM 216 CB THR A 13 6.640 1.252 7.748 1.00 42.14 C ATOM 217 OG1 THR A 13 8.036 1.315 8.064 1.00 63.43 O ATOM 218 CG2 THR A 13 6.445 1.451 6.252 1.00 14.03 C ATOM 0 H THR A 13 7.009 1.769 10.220 1.00 61.42 H new ATOM 0 HA THR A 13 5.895 3.261 8.003 1.00 14.20 H new ATOM 0 HB THR A 13 6.249 0.272 8.022 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.518 0.633 7.552 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.999 0.686 5.708 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.385 1.373 6.010 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.811 2.437 5.965 1.00 14.03 H new ATOM 226 N TYR A 14 3.505 2.600 8.092 1.00 34.12 N ATOM 227 CA TYR A 14 2.086 2.275 8.170 1.00 51.51 C ATOM 228 C TYR A 14 1.537 1.895 6.798 1.00 50.14 C ATOM 229 O TYR A 14 1.518 2.711 5.876 1.00 10.32 O ATOM 230 CB TYR A 14 1.301 3.461 8.735 1.00 63.22 C ATOM 231 CG TYR A 14 1.509 3.673 10.217 1.00 63.13 C ATOM 232 CD1 TYR A 14 1.851 4.923 10.719 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.363 2.624 11.117 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.043 5.122 12.073 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.551 2.815 12.473 1.00 73.05 C ATOM 236 CZ TYR A 14 1.891 4.065 12.945 1.00 73.35 C ATOM 237 OH TYR A 14 2.080 4.258 14.294 1.00 14.25 O ATOM 0 H TYR A 14 3.718 3.424 7.530 1.00 34.12 H new ATOM 0 HA TYR A 14 1.971 1.420 8.836 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.593 4.366 8.202 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.239 3.307 8.544 1.00 63.22 H new ATOM 0 HD1 TYR A 14 1.969 5.754 10.039 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.098 1.643 10.751 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.311 6.100 12.446 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.432 1.989 13.159 1.00 73.05 H new ATOM 0 HH TYR A 14 1.934 3.413 14.769 1.00 14.25 H new ATOM 247 N CYS A 15 1.091 0.650 6.672 1.00 31.41 N ATOM 248 CA CYS A 15 0.541 0.159 5.415 1.00 13.53 C ATOM 249 C CYS A 15 -0.953 -0.125 5.548 1.00 21.11 C ATOM 250 O CYS A 15 -1.392 -0.756 6.510 1.00 73.25 O ATOM 251 CB CYS A 15 1.275 -1.110 4.974 1.00 32.15 C ATOM 252 SG CYS A 15 3.090 -0.976 5.030 1.00 20.50 S ATOM 0 H CYS A 15 1.100 -0.037 7.426 1.00 31.41 H new ATOM 0 HA CYS A 15 0.680 0.933 4.660 1.00 13.53 H new ATOM 0 HB2 CYS A 15 0.963 -1.938 5.611 1.00 32.15 H new ATOM 0 HB3 CYS A 15 0.971 -1.358 3.957 1.00 32.15 H new ATOM 257 N ARG A 16 -1.728 0.346 4.577 1.00 43.54 N ATOM 258 CA ARG A 16 -3.172 0.145 4.585 1.00 30.24 C ATOM 259 C ARG A 16 -3.542 -1.168 3.900 1.00 22.21 C ATOM 260 O ARG A 16 -3.130 -1.429 2.771 1.00 42.43 O ATOM 261 CB ARG A 16 -3.875 1.311 3.890 1.00 34.34 C ATOM 262 CG ARG A 16 -3.822 2.611 4.676 1.00 63.10 C ATOM 263 CD ARG A 16 -4.905 2.660 5.743 1.00 42.02 C ATOM 264 NE ARG A 16 -4.880 3.915 6.490 1.00 32.32 N ATOM 265 CZ ARG A 16 -5.703 4.188 7.496 1.00 3.33 C ATOM 266 NH1 ARG A 16 -6.610 3.298 7.875 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -5.619 5.352 8.127 1.00 13.41 N ATOM 0 H ARG A 16 -1.380 0.870 3.774 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.501 0.099 5.623 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.419 1.469 2.913 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -4.917 1.044 3.716 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -2.843 2.715 5.144 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -3.941 3.454 3.996 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.881 2.536 5.275 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -4.774 1.825 6.432 1.00 42.02 H new ATOM 0 HE ARG A 16 -4.193 4.620 6.224 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -6.677 2.401 7.394 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -7.241 3.510 8.648 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -4.922 6.039 7.840 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -6.252 5.560 8.899 1.00 13.41 H new ATOM 281 N GLY A 17 -4.322 -1.992 4.593 1.00 72.52 N ATOM 282 CA GLY A 17 -4.734 -3.268 4.036 1.00 45.01 C ATOM 283 C GLY A 17 -6.071 -3.186 3.328 1.00 40.42 C ATOM 284 O GLY A 17 -6.131 -2.913 2.130 1.00 30.32 O ATOM 0 H GLY A 17 -4.676 -1.799 5.530 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -3.976 -3.617 3.335 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -4.794 -4.007 4.835 1.00 45.01 H new ATOM 288 N ARG A 18 -7.147 -3.426 4.071 1.00 13.42 N ATOM 289 CA ARG A 18 -8.491 -3.380 3.506 1.00 63.30 C ATOM 290 C ARG A 18 -8.982 -1.941 3.386 1.00 71.44 C ATOM 291 O ARG A 18 -8.273 -1.001 3.742 1.00 73.55 O ATOM 292 CB ARG A 18 -9.458 -4.191 4.371 1.00 34.02 C ATOM 293 CG ARG A 18 -9.154 -5.680 4.394 1.00 12.32 C ATOM 294 CD ARG A 18 -9.837 -6.371 5.563 1.00 74.02 C ATOM 295 NE ARG A 18 -11.232 -6.690 5.271 1.00 41.45 N ATOM 296 CZ ARG A 18 -12.116 -7.036 6.199 1.00 5.32 C ATOM 297 NH1 ARG A 18 -11.754 -7.106 7.472 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -13.369 -7.312 5.855 1.00 71.31 N ATOM 0 H ARG A 18 -7.114 -3.654 5.065 1.00 13.42 H new ATOM 0 HA ARG A 18 -8.454 -3.816 2.508 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -9.429 -3.807 5.391 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -10.473 -4.042 4.003 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -9.483 -6.134 3.459 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -8.077 -5.831 4.460 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -9.299 -7.287 5.807 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -9.788 -5.729 6.442 1.00 74.02 H new ATOM 0 HE ARG A 18 -11.544 -6.644 4.301 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -10.793 -6.894 7.741 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -12.436 -7.372 8.182 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -13.653 -7.258 4.877 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -14.047 -7.578 6.569 1.00 71.31 H new HETATM 312 N NH2 A 19 -10.201 -1.778 2.882 1.00 40.41 N TER 315 NH2 A 19