USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ 141:sc= -0.224 (180deg=-1.2) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.547 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.687 0.120 -0.321 1.00 71.34 N HETATM 2 CA PCA A 1 1.135 1.509 -0.213 1.00 12.33 C HETATM 3 CB PCA A 1 -0.009 2.309 -0.852 1.00 3.33 C HETATM 4 CG PCA A 1 -1.199 1.387 -0.565 1.00 24.22 C HETATM 5 CD PCA A 1 -0.558 0.006 -0.694 1.00 22.13 C HETATM 6 OE PCA A 1 -1.213 -1.011 -0.619 1.00 13.25 O HETATM 7 C PCA A 1 1.271 1.800 1.259 1.00 75.52 C HETATM 8 O PCA A 1 0.384 1.654 2.100 1.00 42.33 O HETATM 0 H2 PCA A 1 0.577 -0.132 -1.324 1.00 71.34 H new HETATM 0 HA PCA A 1 2.085 1.741 -0.694 1.00 12.33 H new HETATM 0 HB2 PCA A 1 -0.129 3.293 -0.398 1.00 3.33 H new HETATM 0 HB3 PCA A 1 0.143 2.467 -1.920 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -1.616 1.554 0.428 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -2.010 1.530 -1.279 1.00 24.22 H new ATOM 15 N CYS A 2 2.492 2.227 1.563 1.00 32.41 N ATOM 16 CA CYS A 2 2.869 2.556 2.933 1.00 32.00 C ATOM 17 C CYS A 2 3.272 4.023 3.048 1.00 11.20 C ATOM 18 O CYS A 2 3.769 4.618 2.092 1.00 22.44 O ATOM 19 CB CYS A 2 4.020 1.662 3.397 1.00 34.12 C ATOM 20 SG CYS A 2 3.692 -0.122 3.221 1.00 62.12 S ATOM 0 H CYS A 2 3.238 2.353 0.879 1.00 32.41 H new ATOM 0 HA CYS A 2 2.004 2.383 3.573 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.914 1.914 2.827 1.00 34.12 H new ATOM 0 HB3 CYS A 2 4.236 1.880 4.443 1.00 34.12 H new ATOM 25 N ARG A 3 3.055 4.600 4.225 1.00 21.44 N ATOM 26 CA ARG A 3 3.395 5.997 4.466 1.00 45.14 C ATOM 27 C ARG A 3 4.416 6.122 5.593 1.00 20.23 C ATOM 28 O ARG A 3 4.199 5.628 6.698 1.00 23.22 O ATOM 29 CB ARG A 3 2.138 6.798 4.812 1.00 32.32 C ATOM 30 CG ARG A 3 1.013 6.632 3.804 1.00 11.41 C ATOM 31 CD ARG A 3 1.424 7.123 2.424 1.00 21.52 C ATOM 32 NE ARG A 3 1.724 8.552 2.419 1.00 5.50 N ATOM 33 CZ ARG A 3 2.341 9.171 1.419 1.00 63.21 C ATOM 34 NH1 ARG A 3 2.721 8.488 0.347 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 2.579 10.474 1.488 1.00 41.23 N ATOM 0 H ARG A 3 2.645 4.121 5.027 1.00 21.44 H new ATOM 0 HA ARG A 3 3.835 6.400 3.554 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.781 6.491 5.795 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.398 7.854 4.882 1.00 32.32 H new ATOM 0 HG2 ARG A 3 0.726 5.582 3.747 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.136 7.184 4.142 1.00 11.41 H new ATOM 0 HD2 ARG A 3 2.299 6.568 2.087 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.624 6.918 1.713 1.00 21.52 H new ATOM 0 HE ARG A 3 1.444 9.106 3.229 1.00 5.50 H new ATOM 0 HH11 ARG A 3 2.539 7.486 0.290 1.00 11.31 H new ATOM 0 HH12 ARG A 3 3.195 8.965 -0.420 1.00 11.31 H new ATOM 0 HH21 ARG A 3 2.288 11.003 2.310 1.00 41.23 H new ATOM 0 HH22 ARG A 3 3.053 10.947 0.719 1.00 41.23 H new ATOM 49 N ARG A 4 5.531 6.786 5.303 1.00 21.00 N ATOM 50 CA ARG A 4 6.586 6.974 6.291 1.00 71.20 C ATOM 51 C ARG A 4 6.362 8.256 7.088 1.00 23.23 C ATOM 52 O ARG A 4 6.506 9.361 6.563 1.00 12.35 O ATOM 53 CB ARG A 4 7.953 7.021 5.605 1.00 52.12 C ATOM 54 CG ARG A 4 9.119 7.115 6.576 1.00 2.45 C ATOM 55 CD ARG A 4 10.368 6.456 6.012 1.00 74.43 C ATOM 56 NE ARG A 4 10.390 5.017 6.266 1.00 35.11 N ATOM 57 CZ ARG A 4 11.237 4.181 5.678 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.127 4.636 4.806 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.196 2.885 5.960 1.00 3.13 N ATOM 0 H ARG A 4 5.726 7.202 4.392 1.00 21.00 H new ATOM 0 HA ARG A 4 6.560 6.129 6.979 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.073 6.128 4.992 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.983 7.877 4.931 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.327 8.162 6.797 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.849 6.638 7.518 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.419 6.635 4.938 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.252 6.916 6.454 1.00 74.43 H new ATOM 0 HE ARG A 4 9.718 4.634 6.931 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.162 5.631 4.585 1.00 3.00 H new ATOM 0 HH12 ARG A 4 12.776 3.991 4.356 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.513 2.530 6.629 1.00 3.13 H new ATOM 0 HH22 ARG A 4 11.847 2.244 5.507 1.00 3.13 H new ATOM 73 N LEU A 5 6.009 8.100 8.359 1.00 74.21 N ATOM 74 CA LEU A 5 5.763 9.245 9.231 1.00 21.02 C ATOM 75 C LEU A 5 6.574 9.132 10.518 1.00 13.34 C ATOM 76 O LEU A 5 6.635 8.068 11.136 1.00 43.32 O ATOM 77 CB LEU A 5 4.273 9.349 9.562 1.00 32.32 C ATOM 78 CG LEU A 5 3.875 10.476 10.516 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.001 11.827 9.829 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.457 10.265 11.027 1.00 23.04 C ATOM 0 H LEU A 5 5.887 7.193 8.809 1.00 74.21 H new ATOM 0 HA LEU A 5 6.075 10.146 8.703 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.722 9.477 8.630 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.950 8.402 9.995 1.00 32.32 H new ATOM 0 HG LEU A 5 4.554 10.461 11.369 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.714 12.617 10.523 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.033 11.980 9.513 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.347 11.854 8.958 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.190 11.076 11.705 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.765 10.253 10.185 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.399 9.315 11.558 1.00 23.04 H new ATOM 92 N CYS A 6 7.195 10.236 10.918 1.00 70.23 N ATOM 93 CA CYS A 6 8.001 10.264 12.133 1.00 11.24 C ATOM 94 C CYS A 6 7.396 11.210 13.167 1.00 71.41 C ATOM 95 O CYS A 6 7.173 12.389 12.889 1.00 1.24 O ATOM 96 CB CYS A 6 9.434 10.693 11.810 1.00 44.43 C ATOM 97 SG CYS A 6 10.255 9.658 10.556 1.00 5.11 S ATOM 0 H CYS A 6 7.156 11.124 10.418 1.00 70.23 H new ATOM 0 HA CYS A 6 8.015 9.258 12.552 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.423 11.726 11.462 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.024 10.671 12.726 1.00 44.43 H new ATOM 102 N TYR A 7 7.132 10.685 14.357 1.00 72.31 N ATOM 103 CA TYR A 7 6.551 11.482 15.431 1.00 41.52 C ATOM 104 C TYR A 7 7.329 11.296 16.730 1.00 24.10 C ATOM 105 O TYR A 7 7.725 10.183 17.078 1.00 1.14 O ATOM 106 CB TYR A 7 5.085 11.099 15.643 1.00 34.42 C ATOM 107 CG TYR A 7 4.213 12.256 16.076 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.176 13.436 15.343 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.425 12.169 17.217 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.381 14.495 15.734 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.626 13.223 17.615 1.00 71.34 C ATOM 112 CZ TYR A 7 2.608 14.384 16.871 1.00 34.11 C ATOM 113 OH TYR A 7 1.814 15.437 17.264 1.00 64.40 O ATOM 0 H TYR A 7 7.311 9.711 14.603 1.00 72.31 H new ATOM 0 HA TYR A 7 6.608 12.531 15.141 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.689 10.684 14.716 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.029 10.312 16.395 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.780 13.526 14.452 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.437 11.262 17.803 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.364 15.405 15.153 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.019 13.138 18.504 1.00 71.34 H new ATOM 0 HH TYR A 7 1.333 15.196 18.083 1.00 64.40 H new ATOM 123 N LYS A 8 7.546 12.394 17.445 1.00 12.34 N ATOM 124 CA LYS A 8 8.276 12.356 18.707 1.00 43.21 C ATOM 125 C LYS A 8 9.614 11.643 18.541 1.00 54.23 C ATOM 126 O LYS A 8 10.017 10.852 19.393 1.00 12.21 O ATOM 127 CB LYS A 8 7.442 11.652 19.781 1.00 55.33 C ATOM 128 CG LYS A 8 6.185 12.411 20.169 1.00 31.14 C ATOM 129 CD LYS A 8 5.778 12.119 21.604 1.00 0.33 C ATOM 130 CE LYS A 8 5.242 10.703 21.753 1.00 62.13 C ATOM 131 NZ LYS A 8 6.338 9.712 21.931 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.226 13.323 17.172 1.00 12.34 H new ATOM 0 HA LYS A 8 8.467 13.383 19.018 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.162 10.662 19.421 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.057 11.506 20.669 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.353 13.481 20.048 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.372 12.138 19.496 1.00 31.14 H new ATOM 0 HD2 LYS A 8 6.636 12.256 22.262 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.017 12.833 21.920 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.569 10.658 22.609 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.656 10.442 20.872 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.049 8.996 22.628 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 6.538 9.249 21.022 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 7.194 10.198 22.268 1.00 4.24 H new ATOM 145 N GLN A 9 10.298 11.931 17.438 1.00 41.24 N ATOM 146 CA GLN A 9 11.592 11.318 17.161 1.00 21.41 C ATOM 147 C GLN A 9 11.455 9.808 16.997 1.00 23.11 C ATOM 148 O GLN A 9 12.335 9.048 17.401 1.00 75.51 O ATOM 149 CB GLN A 9 12.581 11.632 18.285 1.00 12.21 C ATOM 150 CG GLN A 9 12.566 13.090 18.718 1.00 43.25 C ATOM 151 CD GLN A 9 13.725 13.440 19.631 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.255 12.581 20.337 1.00 71.33 O ATOM 153 NE2 GLN A 9 14.126 14.706 19.621 1.00 52.14 N ATOM 0 H GLN A 9 9.978 12.584 16.723 1.00 41.24 H new ATOM 0 HA GLN A 9 11.970 11.735 16.227 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.352 11.003 19.146 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.587 11.369 17.957 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.599 13.728 17.835 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.628 13.303 19.230 1.00 43.25 H new ATOM 0 HE21 GLN A 9 13.658 15.384 19.020 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.902 15.000 20.214 1.00 52.14 H new ATOM 162 N ARG A 10 10.346 9.381 16.402 1.00 40.52 N ATOM 163 CA ARG A 10 10.093 7.961 16.186 1.00 3.44 C ATOM 164 C ARG A 10 9.432 7.727 14.830 1.00 75.40 C ATOM 165 O ARG A 10 8.335 8.221 14.570 1.00 73.13 O ATOM 166 CB ARG A 10 9.207 7.404 17.300 1.00 15.33 C ATOM 167 CG ARG A 10 9.058 5.891 17.262 1.00 74.13 C ATOM 168 CD ARG A 10 8.484 5.355 18.565 1.00 12.41 C ATOM 169 NE ARG A 10 7.820 4.068 18.380 1.00 12.21 N ATOM 170 CZ ARG A 10 7.479 3.267 19.384 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.740 3.618 20.635 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 6.877 2.110 19.135 1.00 23.33 N ATOM 0 H ARG A 10 9.609 9.998 16.061 1.00 40.52 H new ATOM 0 HA ARG A 10 11.051 7.441 16.199 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.624 7.695 18.264 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.219 7.860 17.229 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.408 5.609 16.434 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.029 5.433 17.075 1.00 74.13 H new ATOM 0 HD2 ARG A 10 9.284 5.248 19.297 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.774 6.075 18.972 1.00 12.41 H new ATOM 0 HE ARG A 10 7.606 3.768 17.429 1.00 12.21 H new ATOM 0 HH11 ARG A 10 8.204 4.505 20.830 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.477 3.001 21.403 1.00 55.44 H new ATOM 0 HH21 ARG A 10 6.676 1.836 18.173 1.00 23.33 H new ATOM 0 HH22 ARG A 10 6.615 1.495 19.906 1.00 23.33 H new ATOM 186 N CYS A 11 10.107 6.972 13.971 1.00 0.22 N ATOM 187 CA CYS A 11 9.588 6.672 12.642 1.00 35.35 C ATOM 188 C CYS A 11 8.971 5.276 12.602 1.00 32.42 C ATOM 189 O CYS A 11 9.506 4.332 13.182 1.00 54.35 O ATOM 190 CB CYS A 11 10.701 6.779 11.600 1.00 14.30 C ATOM 191 SG CYS A 11 11.505 8.414 11.536 1.00 34.14 S ATOM 0 H CYS A 11 11.016 6.556 14.172 1.00 0.22 H new ATOM 0 HA CYS A 11 8.812 7.401 12.410 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.457 6.022 11.812 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.288 6.550 10.618 1.00 14.30 H new ATOM 196 N VAL A 12 7.842 5.155 11.911 1.00 41.23 N ATOM 197 CA VAL A 12 7.152 3.876 11.793 1.00 45.12 C ATOM 198 C VAL A 12 6.501 3.727 10.421 1.00 54.44 C ATOM 199 O VAL A 12 6.030 4.702 9.836 1.00 43.40 O ATOM 200 CB VAL A 12 6.073 3.717 12.880 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.714 3.537 14.247 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.134 4.914 12.877 1.00 34.31 C ATOM 0 H VAL A 12 7.386 5.927 11.425 1.00 41.23 H new ATOM 0 HA VAL A 12 7.904 3.098 11.922 1.00 45.12 H new ATOM 0 HB VAL A 12 5.488 2.824 12.659 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.936 3.426 15.002 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.342 2.646 14.240 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.324 4.409 14.480 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.378 4.785 13.651 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.703 5.823 13.073 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.648 4.993 11.905 1.00 34.31 H new ATOM 212 N THR A 13 6.480 2.499 9.914 1.00 61.42 N ATOM 213 CA THR A 13 5.888 2.221 8.611 1.00 14.20 C ATOM 214 C THR A 13 4.412 1.864 8.742 1.00 44.22 C ATOM 215 O THR A 13 4.054 0.900 9.419 1.00 64.42 O ATOM 216 CB THR A 13 6.621 1.070 7.895 1.00 42.14 C ATOM 217 OG1 THR A 13 8.008 1.079 8.248 1.00 63.43 O ATOM 218 CG2 THR A 13 6.476 1.192 6.385 1.00 14.03 C ATOM 0 H THR A 13 6.866 1.681 10.385 1.00 61.42 H new ATOM 0 HA THR A 13 5.988 3.130 8.018 1.00 14.20 H new ATOM 0 HB THR A 13 6.171 0.129 8.212 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.467 0.344 7.791 1.00 63.43 H new ATOM 0 HG21 THR A 13 7.002 0.369 5.901 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.420 1.156 6.117 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.902 2.139 6.054 1.00 14.03 H new ATOM 226 N TYR A 14 3.560 2.647 8.091 1.00 34.12 N ATOM 227 CA TYR A 14 2.120 2.414 8.136 1.00 51.51 C ATOM 228 C TYR A 14 1.600 1.949 6.779 1.00 50.14 C ATOM 229 O TYR A 14 1.607 2.705 5.806 1.00 10.32 O ATOM 230 CB TYR A 14 1.390 3.687 8.566 1.00 63.22 C ATOM 231 CG TYR A 14 1.585 4.034 10.025 1.00 63.13 C ATOM 232 CD1 TYR A 14 1.905 5.329 10.414 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.448 3.067 11.013 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.086 5.650 11.746 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.625 3.380 12.347 1.00 73.05 C ATOM 236 CZ TYR A 14 1.943 4.673 12.708 1.00 73.35 C ATOM 237 OH TYR A 14 2.121 4.988 14.036 1.00 14.25 O ATOM 0 H TYR A 14 3.840 3.449 7.526 1.00 34.12 H new ATOM 0 HA TYR A 14 1.927 1.628 8.866 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.737 4.519 7.954 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.325 3.569 8.369 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.014 6.097 9.663 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.199 2.054 10.734 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.338 6.661 12.032 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.515 2.617 13.103 1.00 73.05 H new ATOM 0 HH TYR A 14 1.983 4.187 14.584 1.00 14.25 H new ATOM 247 N CYS A 15 1.149 0.701 6.721 1.00 31.41 N ATOM 248 CA CYS A 15 0.624 0.133 5.485 1.00 13.53 C ATOM 249 C CYS A 15 -0.851 -0.229 5.636 1.00 21.11 C ATOM 250 O CYS A 15 -1.234 -0.939 6.564 1.00 73.25 O ATOM 251 CB CYS A 15 1.428 -1.107 5.089 1.00 32.15 C ATOM 252 SG CYS A 15 3.229 -0.843 5.041 1.00 20.50 S ATOM 0 H CYS A 15 1.136 0.063 7.516 1.00 31.41 H new ATOM 0 HA CYS A 15 0.716 0.884 4.700 1.00 13.53 H new ATOM 0 HB2 CYS A 15 1.208 -1.909 5.793 1.00 32.15 H new ATOM 0 HB3 CYS A 15 1.095 -1.444 4.107 1.00 32.15 H new ATOM 257 N ARG A 16 -1.672 0.267 4.715 1.00 43.54 N ATOM 258 CA ARG A 16 -3.104 -0.004 4.746 1.00 30.24 C ATOM 259 C ARG A 16 -3.428 -1.303 4.014 1.00 22.21 C ATOM 260 O ARG A 16 -3.092 -1.467 2.842 1.00 42.43 O ATOM 261 CB ARG A 16 -3.877 1.157 4.115 1.00 34.34 C ATOM 262 CG ARG A 16 -3.886 2.416 4.965 1.00 63.10 C ATOM 263 CD ARG A 16 -5.016 2.393 5.984 1.00 42.02 C ATOM 264 NE ARG A 16 -4.951 3.528 6.899 1.00 32.32 N ATOM 265 CZ ARG A 16 -4.095 3.610 7.911 1.00 3.33 C ATOM 266 NH1 ARG A 16 -3.235 2.626 8.137 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -4.099 4.676 8.700 1.00 13.41 N ATOM 0 H ARG A 16 -1.370 0.857 3.940 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.406 -0.110 5.788 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.440 1.388 3.144 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -4.905 0.843 3.935 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -2.931 2.514 5.481 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -3.992 3.290 4.322 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.974 2.402 5.463 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -4.971 1.465 6.554 1.00 42.02 H new ATOM 0 HE ARG A 16 -5.599 4.302 6.753 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -3.230 1.804 7.533 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -2.578 2.691 8.915 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -4.760 5.434 8.530 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -3.441 4.738 9.477 1.00 13.41 H new ATOM 281 N GLY A 17 -4.084 -2.223 4.715 1.00 72.52 N ATOM 282 CA GLY A 17 -4.442 -3.496 4.116 1.00 45.01 C ATOM 283 C GLY A 17 -5.669 -3.395 3.232 1.00 40.42 C ATOM 284 O GLY A 17 -6.475 -2.477 3.380 1.00 30.32 O ATOM 0 H GLY A 17 -4.374 -2.110 5.686 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -3.603 -3.866 3.527 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -4.625 -4.227 4.904 1.00 45.01 H new ATOM 288 N ARG A 18 -5.811 -4.343 2.311 1.00 13.42 N ATOM 289 CA ARG A 18 -6.948 -4.355 1.397 1.00 63.30 C ATOM 290 C ARG A 18 -7.565 -5.749 1.317 1.00 71.44 C ATOM 291 O ARG A 18 -6.879 -6.753 1.502 1.00 73.55 O ATOM 292 CB ARG A 18 -6.515 -3.895 0.004 1.00 34.02 C ATOM 293 CG ARG A 18 -5.486 -4.807 -0.646 1.00 12.32 C ATOM 294 CD ARG A 18 -4.069 -4.406 -0.264 1.00 74.02 C ATOM 295 NE ARG A 18 -3.102 -4.763 -1.300 1.00 41.45 N ATOM 296 CZ ARG A 18 -2.688 -6.006 -1.521 1.00 5.32 C ATOM 297 NH1 ARG A 18 -3.154 -7.005 -0.784 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -1.807 -6.251 -2.481 1.00 71.31 N ATOM 0 H ARG A 18 -5.154 -5.112 2.178 1.00 13.42 H new ATOM 0 HA ARG A 18 -7.699 -3.665 1.781 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -7.393 -3.835 -0.639 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -6.103 -2.888 0.075 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -5.668 -5.838 -0.343 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -5.597 -4.769 -1.730 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -4.031 -3.331 -0.088 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -3.794 -4.892 0.672 1.00 74.02 H new ATOM 0 HE ARG A 18 -2.725 -4.018 -1.885 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -3.832 -6.820 -0.045 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -2.834 -7.958 -0.956 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -1.447 -5.485 -3.050 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -1.489 -7.205 -2.650 1.00 71.31 H new HETATM 312 N NH2 A 19 -8.864 -5.800 1.040 1.00 40.41 N TER 315 NH2 A 19