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 K(o=0,f=-0.72) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.318 0.712 -0.360 1.00 74.31 N HETATM 2 CA PCA A 1 0.481 2.105 0.060 1.00 42.10 C HETATM 3 CB PCA A 1 -0.760 2.803 -0.515 1.00 10.33 C HETATM 4 CG PCA A 1 -1.762 1.642 -0.529 1.00 34.03 C HETATM 5 CD PCA A 1 -0.857 0.458 -0.865 1.00 61.52 C HETATM 6 OE PCA A 1 -1.303 -0.653 -1.054 1.00 14.12 O HETATM 7 C PCA A 1 0.476 2.098 1.568 1.00 12.30 C HETATM 8 O PCA A 1 0.515 1.091 2.276 1.00 35.55 O HETATM 0 H2 PCA A 1 0.315 0.661 -1.399 1.00 74.31 H new HETATM 0 HA PCA A 1 1.392 2.600 -0.274 1.00 42.10 H new HETATM 0 HB2 PCA A 1 -1.095 3.631 0.110 1.00 10.33 H new HETATM 0 HB3 PCA A 1 -0.582 3.208 -1.511 1.00 10.33 H new HETATM 0 HG2 PCA A 1 -2.259 1.518 0.433 1.00 34.03 H new HETATM 0 HG3 PCA A 1 -2.544 1.785 -1.275 1.00 34.03 H new ATOM 15 N CYS A 2 0.437 3.329 2.062 1.00 2.54 N ATOM 16 CA CYS A 2 0.440 3.578 3.498 1.00 60.33 C ATOM 17 C CYS A 2 -0.869 4.222 3.942 1.00 61.41 C ATOM 18 O CYS A 2 -1.594 4.802 3.133 1.00 40.31 O ATOM 19 CB CYS A 2 1.618 4.478 3.878 1.00 42.23 C ATOM 20 SG CYS A 2 3.218 3.938 3.192 1.00 13.45 S ATOM 0 H CYS A 2 0.403 4.172 1.488 1.00 2.54 H new ATOM 0 HA CYS A 2 0.544 2.620 4.007 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.412 5.492 3.536 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.695 4.518 4.965 1.00 42.23 H new ATOM 25 N ARG A 3 -1.166 4.118 5.233 1.00 13.44 N ATOM 26 CA ARG A 3 -2.388 4.690 5.785 1.00 35.14 C ATOM 27 C ARG A 3 -2.069 5.710 6.874 1.00 63.54 C ATOM 28 O ARG A 3 -1.332 5.416 7.816 1.00 42.24 O ATOM 29 CB ARG A 3 -3.282 3.586 6.353 1.00 61.12 C ATOM 30 CG ARG A 3 -4.251 3.004 5.337 1.00 54.52 C ATOM 31 CD ARG A 3 -5.554 3.787 5.296 1.00 33.12 C ATOM 32 NE ARG A 3 -5.376 5.116 4.720 1.00 63.33 N ATOM 33 CZ ARG A 3 -5.291 5.346 3.414 1.00 14.35 C ATOM 34 NH1 ARG A 3 -5.369 4.339 2.554 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -5.130 6.584 2.966 1.00 23.34 N ATOM 0 H ARG A 3 -0.577 3.643 5.917 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.917 5.199 4.979 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.653 2.785 6.743 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.848 3.985 7.195 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -3.791 3.010 4.349 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -4.459 1.963 5.586 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -6.290 3.235 4.712 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.953 3.880 6.306 1.00 33.12 H new ATOM 0 HE ARG A 3 -5.313 5.912 5.355 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -5.494 3.386 2.895 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.304 4.518 1.552 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -5.071 7.361 3.624 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -5.065 6.759 1.963 1.00 23.34 H new ATOM 49 N ARG A 4 -2.627 6.908 6.737 1.00 64.20 N ATOM 50 CA ARG A 4 -2.399 7.971 7.709 1.00 14.45 C ATOM 51 C ARG A 4 -3.634 8.188 8.577 1.00 10.42 C ATOM 52 O ARG A 4 -4.734 8.412 8.068 1.00 74.52 O ATOM 53 CB ARG A 4 -2.031 9.273 6.994 1.00 44.44 C ATOM 54 CG ARG A 4 -1.891 10.462 7.930 1.00 63.42 C ATOM 55 CD ARG A 4 -1.550 11.734 7.168 1.00 25.53 C ATOM 56 NE ARG A 4 -1.309 12.862 8.064 1.00 52.05 N ATOM 57 CZ ARG A 4 -0.723 13.992 7.683 1.00 43.33 C ATOM 58 NH1 ARG A 4 -0.319 14.142 6.428 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -0.540 14.972 8.556 1.00 70.54 N ATOM 0 H ARG A 4 -3.239 7.167 5.964 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.572 7.670 8.352 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.093 9.131 6.458 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.794 9.496 6.248 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.821 10.605 8.480 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -1.113 10.258 8.666 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.665 11.563 6.555 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -2.366 11.979 6.488 1.00 25.53 H new ATOM 0 HE ARG A 4 -1.607 12.778 9.036 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.458 13.389 5.754 1.00 44.22 H new ATOM 0 HH12 ARG A 4 0.131 15.010 6.137 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -0.849 14.859 9.521 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -0.090 15.839 8.262 1.00 70.54 H new ATOM 73 N LEU A 5 -3.448 8.119 9.891 1.00 52.22 N ATOM 74 CA LEU A 5 -4.547 8.308 10.830 1.00 0.13 C ATOM 75 C LEU A 5 -4.203 9.376 11.864 1.00 14.10 C ATOM 76 O LEU A 5 -3.103 9.390 12.415 1.00 75.35 O ATOM 77 CB LEU A 5 -4.874 6.989 11.533 1.00 33.21 C ATOM 78 CG LEU A 5 -4.812 5.731 10.664 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.409 5.147 10.671 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.824 4.701 11.145 1.00 15.03 C ATOM 0 H LEU A 5 -2.546 7.933 10.330 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.420 8.641 10.268 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.184 6.864 12.367 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.876 7.065 11.956 1.00 33.21 H new ATOM 0 HG LEU A 5 -5.063 6.006 9.640 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.384 4.253 10.048 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.707 5.883 10.279 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -3.129 4.886 11.691 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.766 3.813 10.516 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.604 4.429 12.177 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.828 5.122 11.087 1.00 15.03 H new ATOM 92 N CYS A 6 -5.153 10.268 12.124 1.00 0.12 N ATOM 93 CA CYS A 6 -4.953 11.339 13.093 1.00 40.12 C ATOM 94 C CYS A 6 -6.026 11.300 14.177 1.00 2.11 C ATOM 95 O CYS A 6 -7.222 11.307 13.882 1.00 22.33 O ATOM 96 CB CYS A 6 -4.970 12.698 12.391 1.00 44.20 C ATOM 97 SG CYS A 6 -3.475 13.048 11.412 1.00 25.04 S ATOM 0 H CYS A 6 -6.070 10.270 11.677 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.981 11.193 13.564 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.840 12.746 11.736 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.092 13.480 13.140 1.00 44.20 H new ATOM 102 N TYR A 7 -5.591 11.258 15.431 1.00 34.44 N ATOM 103 CA TYR A 7 -6.514 11.216 16.559 1.00 74.23 C ATOM 104 C TYR A 7 -5.821 11.655 17.846 1.00 10.40 C ATOM 105 O TYR A 7 -4.682 11.273 18.115 1.00 14.21 O ATOM 106 CB TYR A 7 -7.081 9.805 16.727 1.00 71.33 C ATOM 107 CG TYR A 7 -8.471 9.780 17.326 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.710 9.163 18.547 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.541 10.371 16.668 1.00 14.51 C ATOM 110 CE1 TYR A 7 -9.978 9.137 19.096 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.811 10.351 17.211 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.025 9.732 18.424 1.00 34.25 C ATOM 113 OH TYR A 7 -12.288 9.708 18.969 1.00 63.33 O ATOM 0 H TYR A 7 -4.605 11.252 15.692 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.332 11.907 16.354 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.104 9.313 15.755 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.410 9.226 17.361 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.892 8.696 19.076 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.378 10.854 15.716 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.148 8.653 20.046 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.632 10.818 16.688 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.911 10.172 18.371 1.00 63.33 H new ATOM 123 N LYS A 8 -6.517 12.462 18.639 1.00 0.00 N ATOM 124 CA LYS A 8 -5.974 12.953 19.899 1.00 65.42 C ATOM 125 C LYS A 8 -4.607 13.597 19.688 1.00 44.30 C ATOM 126 O LYS A 8 -3.696 13.418 20.495 1.00 25.31 O ATOM 127 CB LYS A 8 -5.859 11.811 20.910 1.00 4.21 C ATOM 128 CG LYS A 8 -7.185 11.133 21.215 1.00 21.33 C ATOM 129 CD LYS A 8 -7.170 10.471 22.582 1.00 11.55 C ATOM 130 CE LYS A 8 -8.465 9.718 22.850 1.00 70.03 C ATOM 131 NZ LYS A 8 -8.372 8.869 24.069 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.460 12.790 18.431 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.657 13.708 20.289 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.160 11.067 20.528 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.437 12.199 21.837 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.989 11.868 21.174 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.397 10.386 20.450 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.327 9.782 22.645 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -7.021 11.228 23.352 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -9.282 10.430 22.965 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -8.706 9.093 21.990 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -9.274 8.373 24.216 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.609 8.172 23.949 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -8.167 9.468 24.894 1.00 42.32 H new ATOM 145 N GLN A 9 -4.472 14.346 18.598 1.00 1.34 N ATOM 146 CA GLN A 9 -3.218 15.016 18.281 1.00 74.15 C ATOM 147 C GLN A 9 -2.104 14.002 18.040 1.00 71.13 C ATOM 148 O GLN A 9 -0.946 14.243 18.381 1.00 45.23 O ATOM 149 CB GLN A 9 -2.821 15.965 19.415 1.00 4.24 C ATOM 150 CG GLN A 9 -3.972 16.820 19.921 1.00 52.22 C ATOM 151 CD GLN A 9 -3.582 17.677 21.109 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.747 17.285 21.926 1.00 34.42 O ATOM 153 NE2 GLN A 9 -4.184 18.856 21.212 1.00 34.10 N ATOM 0 H GLN A 9 -5.217 14.504 17.920 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.365 15.592 17.367 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.421 15.381 20.244 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.019 16.617 19.069 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.325 17.462 19.114 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.804 16.174 20.201 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.870 19.141 20.513 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.961 19.476 21.990 1.00 34.10 H new ATOM 162 N ARG A 10 -2.463 12.866 17.449 1.00 51.23 N ATOM 163 CA ARG A 10 -1.496 11.814 17.164 1.00 62.31 C ATOM 164 C ARG A 10 -1.597 11.363 15.710 1.00 14.43 C ATOM 165 O ARG A 10 -2.500 10.609 15.345 1.00 54.53 O ATOM 166 CB ARG A 10 -1.715 10.622 18.097 1.00 3.32 C ATOM 167 CG ARG A 10 -0.552 9.644 18.119 1.00 61.12 C ATOM 168 CD ARG A 10 -1.018 8.234 18.444 1.00 50.21 C ATOM 169 NE ARG A 10 -1.707 7.610 17.318 1.00 45.13 N ATOM 170 CZ ARG A 10 -2.034 6.323 17.278 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.736 5.527 18.295 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -2.660 5.829 16.217 1.00 0.44 N ATOM 0 H ARG A 10 -3.417 12.652 17.159 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.498 12.218 17.333 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.888 10.990 19.108 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.618 10.093 17.791 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.052 9.649 17.150 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.182 9.966 18.858 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -0.159 7.625 18.726 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.685 8.263 19.306 1.00 50.21 H new ATOM 0 HE ARG A 10 -1.951 8.194 16.518 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.254 5.902 19.112 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -1.989 4.539 18.261 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -2.890 6.438 15.432 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -2.911 4.841 16.187 1.00 0.44 H new ATOM 186 N CYS A 11 -0.667 11.828 14.884 1.00 61.34 N ATOM 187 CA CYS A 11 -0.652 11.473 13.470 1.00 43.11 C ATOM 188 C CYS A 11 0.560 10.607 13.139 1.00 14.45 C ATOM 189 O CYS A 11 1.693 10.949 13.479 1.00 72.23 O ATOM 190 CB CYS A 11 -0.640 12.735 12.606 1.00 52.42 C ATOM 191 SG CYS A 11 -2.119 13.782 12.800 1.00 1.12 S ATOM 0 H CYS A 11 0.087 12.452 15.170 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.555 10.902 13.256 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.244 13.323 12.853 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.548 12.445 11.559 1.00 52.42 H new ATOM 196 N VAL A 12 0.314 9.482 12.474 1.00 32.12 N ATOM 197 CA VAL A 12 1.384 8.568 12.095 1.00 73.24 C ATOM 198 C VAL A 12 1.096 7.909 10.751 1.00 73.53 C ATOM 199 O VAL A 12 -0.062 7.727 10.372 1.00 54.13 O ATOM 200 CB VAL A 12 1.587 7.471 13.158 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.275 8.042 14.390 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.256 6.835 13.528 1.00 70.23 C ATOM 0 H VAL A 12 -0.618 9.182 12.187 1.00 32.12 H new ATOM 0 HA VAL A 12 2.294 9.163 12.017 1.00 73.24 H new ATOM 0 HB VAL A 12 2.229 6.697 12.738 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.410 7.253 15.130 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.247 8.446 14.109 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.661 8.836 14.814 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.418 6.063 14.280 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.412 7.597 13.929 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.193 6.389 12.641 1.00 70.23 H new ATOM 212 N THR A 13 2.156 7.552 10.033 1.00 51.23 N ATOM 213 CA THR A 13 2.017 6.914 8.731 1.00 73.02 C ATOM 214 C THR A 13 2.499 5.469 8.771 1.00 34.53 C ATOM 215 O THR A 13 3.700 5.207 8.813 1.00 33.25 O ATOM 216 CB THR A 13 2.803 7.675 7.645 1.00 5.24 C ATOM 217 OG1 THR A 13 3.236 8.943 8.153 1.00 65.53 O ATOM 218 CG2 THR A 13 1.948 7.884 6.404 1.00 35.32 C ATOM 0 H THR A 13 3.121 7.694 10.332 1.00 51.23 H new ATOM 0 HA THR A 13 0.956 6.933 8.483 1.00 73.02 H new ATOM 0 HB THR A 13 3.672 7.078 7.370 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.736 9.420 7.458 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.524 8.423 5.652 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.645 6.916 6.004 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.062 8.462 6.666 1.00 35.32 H new ATOM 226 N TYR A 14 1.554 4.536 8.759 1.00 14.33 N ATOM 227 CA TYR A 14 1.884 3.115 8.796 1.00 14.33 C ATOM 228 C TYR A 14 1.761 2.491 7.410 1.00 72.55 C ATOM 229 O TYR A 14 0.740 2.636 6.739 1.00 14.40 O ATOM 230 CB TYR A 14 0.968 2.385 9.780 1.00 14.24 C ATOM 231 CG TYR A 14 1.478 2.394 11.204 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.554 1.602 11.584 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.882 3.199 12.168 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.021 1.608 12.884 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.344 3.212 13.471 1.00 30.23 C ATOM 236 CZ TYR A 14 2.414 2.415 13.823 1.00 53.44 C ATOM 237 OH TYR A 14 2.877 2.425 15.119 1.00 2.04 O ATOM 0 H TYR A 14 0.555 4.737 8.724 1.00 14.33 H new ATOM 0 HA TYR A 14 2.917 3.015 9.128 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.020 2.845 9.754 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.847 1.352 9.453 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.034 0.971 10.851 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.045 3.824 11.895 1.00 13.14 H new ATOM 0 HE1 TYR A 14 3.857 0.984 13.163 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.870 3.842 14.209 1.00 30.23 H new ATOM 0 HH TYR A 14 2.341 3.048 15.653 1.00 2.04 H new ATOM 247 N CYS A 15 2.811 1.795 6.987 1.00 63.31 N ATOM 248 CA CYS A 15 2.825 1.147 5.681 1.00 54.31 C ATOM 249 C CYS A 15 2.816 -0.372 5.828 1.00 32.44 C ATOM 250 O CYS A 15 3.091 -0.904 6.904 1.00 14.23 O ATOM 251 CB CYS A 15 4.053 1.587 4.884 1.00 34.32 C ATOM 252 SG CYS A 15 4.315 3.389 4.853 1.00 42.43 S ATOM 0 H CYS A 15 3.664 1.665 7.531 1.00 63.31 H new ATOM 0 HA CYS A 15 1.926 1.447 5.144 1.00 54.31 H new ATOM 0 HB2 CYS A 15 4.937 1.110 5.307 1.00 34.32 H new ATOM 0 HB3 CYS A 15 3.956 1.227 3.860 1.00 34.32 H new ATOM 257 N ARG A 16 2.499 -1.065 4.739 1.00 13.11 N ATOM 258 CA ARG A 16 2.454 -2.521 4.746 1.00 74.14 C ATOM 259 C ARG A 16 3.763 -3.104 5.272 1.00 53.13 C ATOM 260 O ARG A 16 4.847 -2.674 4.879 1.00 41.32 O ATOM 261 CB ARG A 16 2.177 -3.052 3.338 1.00 45.02 C ATOM 262 CG ARG A 16 0.698 -3.129 2.996 1.00 75.31 C ATOM 263 CD ARG A 16 -0.028 -4.126 3.888 1.00 44.22 C ATOM 264 NE ARG A 16 -1.270 -4.598 3.282 1.00 51.45 N ATOM 265 CZ ARG A 16 -2.263 -5.146 3.975 1.00 34.20 C ATOM 266 NH1 ARG A 16 -2.158 -5.290 5.289 1.00 52.33 N1+ ATOM 267 NH2 ARG A 16 -3.362 -5.551 3.352 1.00 72.33 N ATOM 0 H ARG A 16 2.270 -0.640 3.840 1.00 13.11 H new ATOM 0 HA ARG A 16 1.646 -2.830 5.409 1.00 74.14 H new ATOM 0 HB2 ARG A 16 2.676 -2.410 2.612 1.00 45.02 H new ATOM 0 HB3 ARG A 16 2.616 -4.045 3.240 1.00 45.02 H new ATOM 0 HG2 ARG A 16 0.246 -2.143 3.107 1.00 75.31 H new ATOM 0 HG3 ARG A 16 0.579 -3.419 1.952 1.00 75.31 H new ATOM 0 HD2 ARG A 16 0.624 -4.976 4.087 1.00 44.22 H new ATOM 0 HD3 ARG A 16 -0.247 -3.660 4.849 1.00 44.22 H new ATOM 0 HE ARG A 16 -1.381 -4.502 2.273 1.00 51.45 H new ATOM 0 HH11 ARG A 16 -1.314 -4.980 5.770 1.00 52.33 H new ATOM 0 HH12 ARG A 16 -2.921 -5.711 5.819 1.00 52.33 H new ATOM 0 HH21 ARG A 16 -3.445 -5.442 2.341 1.00 72.33 H new ATOM 0 HH22 ARG A 16 -4.124 -5.972 3.884 1.00 72.33 H new ATOM 281 N GLY A 17 3.653 -4.084 6.163 1.00 53.40 N ATOM 282 CA GLY A 17 4.834 -4.708 6.729 1.00 70.52 C ATOM 283 C GLY A 17 4.760 -4.829 8.238 1.00 23.02 C ATOM 284 O GLY A 17 4.013 -5.651 8.766 1.00 4.52 O ATOM 0 H GLY A 17 2.767 -4.457 6.503 1.00 53.40 H new ATOM 0 HA2 GLY A 17 4.961 -5.699 6.294 1.00 70.52 H new ATOM 0 HA3 GLY A 17 5.714 -4.126 6.457 1.00 70.52 H new ATOM 288 N ARG A 18 5.539 -4.007 8.934 1.00 14.34 N ATOM 289 CA ARG A 18 5.562 -4.026 10.392 1.00 22.25 C ATOM 290 C ARG A 18 4.165 -3.792 10.960 1.00 1.25 C ATOM 291 O ARG A 18 3.417 -2.948 10.467 1.00 15.13 O ATOM 292 CB ARG A 18 6.525 -2.964 10.923 1.00 22.35 C ATOM 293 CG ARG A 18 7.981 -3.398 10.907 1.00 42.30 C ATOM 294 CD ARG A 18 8.797 -2.653 11.953 1.00 51.14 C ATOM 295 NE ARG A 18 10.168 -3.150 12.035 1.00 11.04 N ATOM 296 CZ ARG A 18 11.160 -2.476 12.603 1.00 14.12 C ATOM 297 NH1 ARG A 18 10.935 -1.284 13.138 1.00 71.21 N1+ ATOM 298 NH2 ARG A 18 12.382 -2.994 12.638 1.00 15.05 N ATOM 0 H ARG A 18 6.163 -3.319 8.512 1.00 14.34 H new ATOM 0 HA ARG A 18 5.906 -5.009 10.712 1.00 22.25 H new ATOM 0 HB2 ARG A 18 6.418 -2.058 10.326 1.00 22.35 H new ATOM 0 HB3 ARG A 18 6.242 -2.708 11.944 1.00 22.35 H new ATOM 0 HG2 ARG A 18 8.044 -4.470 11.091 1.00 42.30 H new ATOM 0 HG3 ARG A 18 8.404 -3.219 9.919 1.00 42.30 H new ATOM 0 HD2 ARG A 18 8.811 -1.590 11.712 1.00 51.14 H new ATOM 0 HD3 ARG A 18 8.316 -2.753 12.926 1.00 51.14 H new ATOM 0 HE ARG A 18 10.374 -4.065 11.634 1.00 11.04 H new ATOM 0 HH11 ARG A 18 9.998 -0.883 13.114 1.00 71.21 H new ATOM 0 HH12 ARG A 18 11.699 -0.768 13.574 1.00 71.21 H new ATOM 0 HH21 ARG A 18 12.559 -3.911 12.228 1.00 15.05 H new ATOM 0 HH22 ARG A 18 13.144 -2.475 13.075 1.00 15.05 H new HETATM 312 N NH2 A 19 3.821 -4.545 11.999 1.00 15.33 N TER 315 NH2 A 19