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= -2.14 X(o=-2.1,f=-2.1) 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 0.333 -0.383 0.193 1.00 74.31 N HETATM 2 CA PCA A 1 0.233 1.074 0.275 1.00 42.10 C HETATM 3 CB PCA A 1 -1.171 1.371 -0.273 1.00 10.33 C HETATM 4 CG PCA A 1 -1.902 0.076 0.096 1.00 34.03 C HETATM 5 CD PCA A 1 -0.799 -0.965 -0.088 1.00 61.52 C HETATM 6 OE PCA A 1 -1.016 -2.153 0.029 1.00 14.12 O HETATM 7 C PCA A 1 0.353 1.429 1.735 1.00 12.30 C HETATM 8 O PCA A 1 0.516 0.625 2.653 1.00 35.55 O HETATM 0 H2 PCA A 1 0.255 -0.681 -0.800 1.00 74.31 H new HETATM 0 HA PCA A 1 0.990 1.634 -0.274 1.00 42.10 H new HETATM 0 HB2 PCA A 1 -1.620 2.247 0.195 1.00 10.33 H new HETATM 0 HB3 PCA A 1 -1.166 1.551 -1.348 1.00 10.33 H new HETATM 0 HG2 PCA A 1 -2.280 0.096 1.118 1.00 34.03 H new HETATM 0 HG3 PCA A 1 -2.755 -0.112 -0.555 1.00 34.03 H new ATOM 15 N CYS A 2 0.278 2.741 1.927 1.00 2.54 N ATOM 16 CA CYS A 2 0.387 3.326 3.258 1.00 60.33 C ATOM 17 C CYS A 2 -0.910 4.029 3.650 1.00 61.41 C ATOM 18 O CYS A 2 -1.769 4.285 2.807 1.00 40.31 O ATOM 19 CB CYS A 2 1.553 4.317 3.311 1.00 42.23 C ATOM 20 SG CYS A 2 3.166 3.589 2.876 1.00 13.45 S ATOM 0 H CYS A 2 0.142 3.420 1.178 1.00 2.54 H new ATOM 0 HA CYS A 2 0.573 2.520 3.967 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.344 5.144 2.632 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.614 4.736 4.315 1.00 42.23 H new ATOM 25 N ARG A 3 -1.043 4.338 4.936 1.00 13.44 N ATOM 26 CA ARG A 3 -2.235 5.010 5.441 1.00 35.14 C ATOM 27 C ARG A 3 -1.884 5.943 6.596 1.00 63.54 C ATOM 28 O ARG A 3 -0.983 5.657 7.386 1.00 42.24 O ATOM 29 CB ARG A 3 -3.271 3.982 5.898 1.00 61.12 C ATOM 30 CG ARG A 3 -2.753 3.026 6.959 1.00 54.52 C ATOM 31 CD ARG A 3 -3.147 3.479 8.357 1.00 33.12 C ATOM 32 NE ARG A 3 -4.419 2.902 8.782 1.00 63.33 N ATOM 33 CZ ARG A 3 -4.541 1.673 9.272 1.00 14.35 C ATOM 34 NH1 ARG A 3 -3.474 0.897 9.398 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -5.733 1.220 9.638 1.00 23.34 N ATOM 0 H ARG A 3 -0.341 4.134 5.647 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.657 5.605 4.631 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -4.143 4.507 6.288 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.605 3.407 5.035 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -3.148 2.027 6.774 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -1.667 2.958 6.890 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -2.367 3.195 9.063 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -3.217 4.567 8.379 1.00 33.12 H new ATOM 0 HE ARG A 3 -5.260 3.473 8.698 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -2.556 1.243 9.118 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -3.571 -0.046 9.775 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -6.556 1.815 9.543 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -5.827 0.277 10.014 1.00 23.34 H new ATOM 49 N ARG A 4 -2.601 7.058 6.688 1.00 64.20 N ATOM 50 CA ARG A 4 -2.366 8.034 7.745 1.00 14.45 C ATOM 51 C ARG A 4 -3.567 8.123 8.681 1.00 10.42 C ATOM 52 O ARG A 4 -4.711 8.215 8.234 1.00 74.52 O ATOM 53 CB ARG A 4 -2.071 9.409 7.143 1.00 44.44 C ATOM 54 CG ARG A 4 -1.461 10.388 8.132 1.00 63.42 C ATOM 55 CD ARG A 4 -0.864 11.595 7.425 1.00 25.53 C ATOM 56 NE ARG A 4 -0.044 12.406 8.322 1.00 52.05 N ATOM 57 CZ ARG A 4 0.813 13.329 7.901 1.00 43.33 C ATOM 58 NH1 ARG A 4 0.962 13.558 6.604 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 1.521 14.028 8.779 1.00 70.54 N ATOM 0 H ARG A 4 -3.350 7.308 6.043 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.502 7.705 8.322 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.393 9.289 6.298 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.996 9.831 6.751 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.224 10.718 8.836 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.687 9.886 8.713 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.257 11.259 6.584 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.666 12.208 7.014 1.00 25.53 H new ATOM 0 HE ARG A 4 -0.135 12.255 9.327 1.00 52.05 H new ATOM 0 HH11 ARG A 4 0.418 13.025 5.926 1.00 44.22 H new ATOM 0 HH12 ARG A 4 1.621 14.268 6.284 1.00 44.22 H new ATOM 0 HH21 ARG A 4 1.407 13.857 9.778 1.00 70.54 H new ATOM 0 HH22 ARG A 4 2.179 14.737 8.455 1.00 70.54 H new ATOM 73 N LEU A 5 -3.301 8.096 9.981 1.00 52.22 N ATOM 74 CA LEU A 5 -4.360 8.172 10.982 1.00 0.13 C ATOM 75 C LEU A 5 -4.081 9.286 11.986 1.00 14.10 C ATOM 76 O LEU A 5 -3.002 9.351 12.574 1.00 75.35 O ATOM 77 CB LEU A 5 -4.498 6.835 11.712 1.00 33.21 C ATOM 78 CG LEU A 5 -4.606 5.595 10.825 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.000 4.386 11.521 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.058 5.326 10.457 1.00 15.03 C ATOM 0 H LEU A 5 -2.360 8.022 10.368 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.295 8.396 10.468 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.638 6.713 12.370 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.382 6.880 12.348 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.047 5.780 9.908 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.086 3.513 10.874 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.948 4.578 11.734 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.531 4.200 12.455 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.115 4.440 9.825 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.639 5.163 11.365 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.461 6.183 9.917 1.00 15.03 H new ATOM 92 N CYS A 6 -5.063 10.162 12.179 1.00 0.12 N ATOM 93 CA CYS A 6 -4.925 11.272 13.113 1.00 40.12 C ATOM 94 C CYS A 6 -6.017 11.227 14.177 1.00 2.11 C ATOM 95 O CYS A 6 -7.204 11.153 13.862 1.00 22.33 O ATOM 96 CB CYS A 6 -4.985 12.606 12.364 1.00 44.20 C ATOM 97 SG CYS A 6 -3.463 13.010 11.446 1.00 25.04 S ATOM 0 H CYS A 6 -5.963 10.123 11.700 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.957 11.181 13.606 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.822 12.582 11.666 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.188 13.403 13.079 1.00 44.20 H new ATOM 102 N TYR A 7 -5.605 11.270 15.440 1.00 34.44 N ATOM 103 CA TYR A 7 -6.547 11.230 16.552 1.00 74.23 C ATOM 104 C TYR A 7 -5.881 11.691 17.846 1.00 10.40 C ATOM 105 O TYR A 7 -4.739 11.332 18.132 1.00 14.21 O ATOM 106 CB TYR A 7 -7.104 9.816 16.726 1.00 71.33 C ATOM 107 CG TYR A 7 -8.513 9.784 17.273 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.789 9.202 18.504 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.569 10.335 16.557 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.076 9.170 19.007 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.859 10.308 17.052 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.106 9.724 18.277 1.00 34.25 C ATOM 113 OH TYR A 7 -12.389 9.695 18.774 1.00 63.33 O ATOM 0 H TYR A 7 -4.626 11.332 15.718 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.368 11.910 16.325 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.085 9.306 15.763 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.450 9.257 17.395 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.984 8.767 19.078 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.378 10.792 15.597 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.274 8.714 19.966 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.668 10.741 16.483 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.996 10.128 18.138 1.00 63.33 H new ATOM 123 N LYS A 8 -6.605 12.486 18.625 1.00 0.00 N ATOM 124 CA LYS A 8 -6.089 12.996 19.890 1.00 65.42 C ATOM 125 C LYS A 8 -4.727 13.654 19.697 1.00 44.30 C ATOM 126 O LYS A 8 -3.826 13.486 20.516 1.00 25.31 O ATOM 127 CB LYS A 8 -5.979 11.862 20.912 1.00 4.21 C ATOM 128 CG LYS A 8 -7.323 11.336 21.384 1.00 21.33 C ATOM 129 CD LYS A 8 -7.159 10.205 22.385 1.00 11.55 C ATOM 130 CE LYS A 8 -6.782 10.729 23.761 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.362 9.633 24.678 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.552 12.792 18.403 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.786 13.747 20.262 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.411 11.042 20.472 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.413 12.215 21.774 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.892 12.146 21.839 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.898 10.984 20.528 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -8.088 9.639 22.452 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.391 9.516 22.034 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -5.972 11.452 23.665 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -7.631 11.258 24.193 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.113 10.032 25.605 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.144 8.956 24.791 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -5.535 9.144 24.279 1.00 42.32 H new ATOM 145 N GLN A 9 -4.586 14.403 18.608 1.00 1.34 N ATOM 146 CA GLN A 9 -3.334 15.087 18.308 1.00 74.15 C ATOM 147 C GLN A 9 -2.208 14.085 18.079 1.00 71.13 C ATOM 148 O GLN A 9 -1.057 14.338 18.435 1.00 45.23 O ATOM 149 CB GLN A 9 -2.963 16.039 19.446 1.00 4.24 C ATOM 150 CG GLN A 9 -4.104 16.948 19.876 1.00 52.22 C ATOM 151 CD GLN A 9 -4.937 16.351 20.993 1.00 65.21 C ATOM 152 OE1 GLN A 9 -4.415 15.997 22.051 1.00 34.42 O ATOM 153 NE2 GLN A 9 -6.238 16.234 20.764 1.00 34.10 N ATOM 0 H GLN A 9 -5.323 14.551 17.919 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.474 15.663 17.393 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.632 15.454 20.304 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.118 16.653 19.134 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -3.697 17.905 20.203 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.745 17.150 19.018 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -6.629 16.540 19.873 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -6.848 15.838 21.479 1.00 34.10 H new ATOM 162 N ARG A 10 -2.547 12.946 17.484 1.00 51.23 N ATOM 163 CA ARG A 10 -1.565 11.905 17.209 1.00 62.31 C ATOM 164 C ARG A 10 -1.645 11.450 15.756 1.00 14.43 C ATOM 165 O ARG A 10 -2.546 10.702 15.377 1.00 54.53 O ATOM 166 CB ARG A 10 -1.782 10.710 18.141 1.00 3.32 C ATOM 167 CG ARG A 10 -0.510 9.935 18.445 1.00 61.12 C ATOM 168 CD ARG A 10 -0.654 9.104 19.711 1.00 50.21 C ATOM 169 NE ARG A 10 -1.610 8.014 19.544 1.00 45.13 N ATOM 170 CZ ARG A 10 -2.194 7.387 20.560 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.920 7.741 21.808 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -3.054 6.404 20.327 1.00 0.44 N ATOM 0 H ARG A 10 -3.495 12.721 17.183 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.573 12.321 17.387 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.214 11.064 19.077 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.509 10.035 17.689 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.270 9.283 17.605 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.323 10.629 18.557 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.317 8.695 19.988 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -0.976 9.746 20.531 1.00 50.21 H new ATOM 0 HE ARG A 10 -1.843 7.717 18.596 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.259 8.496 21.990 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -2.370 7.258 22.586 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -3.267 6.129 19.368 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -3.502 5.923 21.107 1.00 0.44 H new ATOM 186 N CYS A 11 -0.698 11.908 14.945 1.00 61.34 N ATOM 187 CA CYS A 11 -0.661 11.551 13.532 1.00 43.11 C ATOM 188 C CYS A 11 0.548 10.672 13.225 1.00 14.45 C ATOM 189 O CYS A 11 1.678 11.002 13.585 1.00 72.23 O ATOM 190 CB CYS A 11 -0.621 12.812 12.667 1.00 52.42 C ATOM 191 SG CYS A 11 -2.147 13.803 12.727 1.00 1.12 S ATOM 0 H CYS A 11 0.055 12.528 15.243 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.566 10.988 13.301 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.216 13.433 12.987 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.427 12.525 11.634 1.00 52.42 H new ATOM 196 N VAL A 12 0.302 9.550 12.557 1.00 32.12 N ATOM 197 CA VAL A 12 1.370 8.622 12.199 1.00 73.24 C ATOM 198 C VAL A 12 1.098 7.964 10.852 1.00 73.53 C ATOM 199 O VAL A 12 -0.056 7.787 10.456 1.00 54.13 O ATOM 200 CB VAL A 12 1.542 7.526 13.267 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.196 8.097 14.517 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.201 6.891 13.600 1.00 70.23 C ATOM 0 H VAL A 12 -0.627 9.261 12.252 1.00 32.12 H new ATOM 0 HA VAL A 12 2.288 9.206 12.136 1.00 73.24 H new ATOM 0 HB VAL A 12 2.195 6.751 12.865 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.310 7.308 15.261 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.176 8.500 14.263 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.571 8.892 14.924 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.342 6.119 14.356 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.478 7.654 13.982 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.224 6.445 12.701 1.00 70.23 H new ATOM 212 N THR A 13 2.165 7.601 10.148 1.00 51.23 N ATOM 213 CA THR A 13 2.043 6.962 8.844 1.00 73.02 C ATOM 214 C THR A 13 2.486 5.505 8.902 1.00 34.53 C ATOM 215 O THR A 13 3.676 5.213 9.028 1.00 33.25 O ATOM 216 CB THR A 13 2.876 7.699 7.778 1.00 5.24 C ATOM 217 OG1 THR A 13 3.347 8.947 8.299 1.00 65.53 O ATOM 218 CG2 THR A 13 2.050 7.948 6.524 1.00 35.32 C ATOM 0 H THR A 13 3.126 7.739 10.460 1.00 51.23 H new ATOM 0 HA THR A 13 0.990 7.007 8.567 1.00 73.02 H new ATOM 0 HB THR A 13 3.727 7.071 7.516 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.877 9.408 7.615 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.658 8.469 5.785 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.717 6.995 6.113 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.182 8.558 6.775 1.00 35.32 H new ATOM 226 N TYR A 14 1.523 4.595 8.809 1.00 14.33 N ATOM 227 CA TYR A 14 1.815 3.168 8.852 1.00 14.33 C ATOM 228 C TYR A 14 1.640 2.534 7.474 1.00 72.55 C ATOM 229 O TYR A 14 0.607 2.701 6.827 1.00 14.40 O ATOM 230 CB TYR A 14 0.906 2.469 9.865 1.00 14.24 C ATOM 231 CG TYR A 14 1.486 2.413 11.261 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.736 1.851 11.491 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.785 2.921 12.347 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.269 1.797 12.764 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.311 2.873 13.623 1.00 30.23 C ATOM 236 CZ TYR A 14 2.553 2.310 13.827 1.00 53.44 C ATOM 237 OH TYR A 14 3.081 2.257 15.097 1.00 2.04 O ATOM 0 H TYR A 14 0.534 4.820 8.703 1.00 14.33 H new ATOM 0 HA TYR A 14 2.853 3.046 9.160 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.052 2.987 9.899 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.707 1.454 9.522 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.299 1.450 10.661 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.189 3.361 12.191 1.00 13.14 H new ATOM 0 HE1 TYR A 14 4.241 1.356 12.927 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.753 3.274 14.456 1.00 30.23 H new ATOM 0 HH TYR A 14 2.452 2.661 15.730 1.00 2.04 H new ATOM 247 N CYS A 15 2.659 1.804 7.032 1.00 63.31 N ATOM 248 CA CYS A 15 2.621 1.145 5.733 1.00 54.31 C ATOM 249 C CYS A 15 2.524 -0.371 5.895 1.00 32.44 C ATOM 250 O CYS A 15 3.357 -0.989 6.557 1.00 14.23 O ATOM 251 CB CYS A 15 3.866 1.503 4.919 1.00 34.32 C ATOM 252 SG CYS A 15 4.125 3.293 4.705 1.00 42.43 S ATOM 0 H CYS A 15 3.522 1.654 7.555 1.00 63.31 H new ATOM 0 HA CYS A 15 1.735 1.494 5.202 1.00 54.31 H new ATOM 0 HB2 CYS A 15 4.742 1.076 5.408 1.00 34.32 H new ATOM 0 HB3 CYS A 15 3.791 1.038 3.936 1.00 34.32 H new ATOM 257 N ARG A 16 1.501 -0.960 5.285 1.00 13.11 N ATOM 258 CA ARG A 16 1.295 -2.401 5.363 1.00 74.14 C ATOM 259 C ARG A 16 2.562 -3.154 4.967 1.00 53.13 C ATOM 260 O ARG A 16 3.239 -2.790 4.006 1.00 41.32 O ATOM 261 CB ARG A 16 0.135 -2.821 4.457 1.00 45.02 C ATOM 262 CG ARG A 16 -1.188 -2.165 4.818 1.00 75.31 C ATOM 263 CD ARG A 16 -2.369 -3.010 4.370 1.00 44.22 C ATOM 264 NE ARG A 16 -2.334 -3.283 2.936 1.00 51.45 N ATOM 265 CZ ARG A 16 -3.232 -4.035 2.307 1.00 34.20 C ATOM 266 NH1 ARG A 16 -4.230 -4.584 2.985 1.00 52.33 N1+ ATOM 267 NH2 ARG A 16 -3.132 -4.236 1.000 1.00 72.33 N ATOM 0 H ARG A 16 0.803 -0.463 4.732 1.00 13.11 H new ATOM 0 HA ARG A 16 1.051 -2.653 6.395 1.00 74.14 H new ATOM 0 HB2 ARG A 16 0.384 -2.574 3.425 1.00 45.02 H new ATOM 0 HB3 ARG A 16 0.020 -3.904 4.507 1.00 45.02 H new ATOM 0 HG2 ARG A 16 -1.237 -2.012 5.896 1.00 75.31 H new ATOM 0 HG3 ARG A 16 -1.246 -1.181 4.353 1.00 75.31 H new ATOM 0 HD2 ARG A 16 -2.369 -3.952 4.918 1.00 44.22 H new ATOM 0 HD3 ARG A 16 -3.298 -2.496 4.619 1.00 44.22 H new ATOM 0 HE ARG A 16 -1.578 -2.874 2.386 1.00 51.45 H new ATOM 0 HH11 ARG A 16 -4.309 -4.430 3.990 1.00 52.33 H new ATOM 0 HH12 ARG A 16 -4.919 -5.161 2.502 1.00 52.33 H new ATOM 0 HH21 ARG A 16 -2.366 -3.813 0.476 1.00 72.33 H new ATOM 0 HH22 ARG A 16 -3.822 -4.813 0.519 1.00 72.33 H new ATOM 281 N GLY A 17 2.877 -4.207 5.713 1.00 53.40 N ATOM 282 CA GLY A 17 4.061 -4.995 5.426 1.00 70.52 C ATOM 283 C GLY A 17 4.591 -5.715 6.649 1.00 23.02 C ATOM 284 O GLY A 17 4.480 -6.937 6.756 1.00 4.52 O ATOM 0 H GLY A 17 2.332 -4.529 6.513 1.00 53.40 H new ATOM 0 HA2 GLY A 17 3.828 -5.725 4.651 1.00 70.52 H new ATOM 0 HA3 GLY A 17 4.839 -4.344 5.027 1.00 70.52 H new ATOM 288 N ARG A 18 5.170 -4.958 7.576 1.00 14.34 N ATOM 289 CA ARG A 18 5.722 -5.531 8.797 1.00 22.25 C ATOM 290 C ARG A 18 5.348 -4.687 10.012 1.00 1.25 C ATOM 291 O ARG A 18 5.535 -3.471 10.015 1.00 15.13 O ATOM 292 CB ARG A 18 7.242 -5.647 8.689 1.00 22.35 C ATOM 293 CG ARG A 18 7.902 -6.195 9.946 1.00 42.30 C ATOM 294 CD ARG A 18 9.231 -6.863 9.630 1.00 51.14 C ATOM 295 NE ARG A 18 10.104 -6.001 8.839 1.00 11.04 N ATOM 296 CZ ARG A 18 11.322 -6.353 8.442 1.00 14.12 C ATOM 297 NH1 ARG A 18 11.808 -7.544 8.762 1.00 71.21 N1+ ATOM 298 NH2 ARG A 18 12.057 -5.512 7.723 1.00 15.05 N ATOM 0 H ARG A 18 5.269 -3.945 7.504 1.00 14.34 H new ATOM 0 HA ARG A 18 5.298 -6.527 8.925 1.00 22.25 H new ATOM 0 HB2 ARG A 18 7.490 -6.294 7.847 1.00 22.35 H new ATOM 0 HB3 ARG A 18 7.658 -4.664 8.469 1.00 22.35 H new ATOM 0 HG2 ARG A 18 8.061 -5.385 10.658 1.00 42.30 H new ATOM 0 HG3 ARG A 18 7.237 -6.914 10.424 1.00 42.30 H new ATOM 0 HD2 ARG A 18 9.732 -7.130 10.560 1.00 51.14 H new ATOM 0 HD3 ARG A 18 9.050 -7.791 9.087 1.00 51.14 H new ATOM 0 HE ARG A 18 9.760 -5.077 8.577 1.00 11.04 H new ATOM 0 HH11 ARG A 18 11.247 -8.192 9.314 1.00 71.21 H new ATOM 0 HH12 ARG A 18 12.743 -7.812 8.456 1.00 71.21 H new ATOM 0 HH21 ARG A 18 11.686 -4.595 7.475 1.00 15.05 H new ATOM 0 HH22 ARG A 18 12.992 -5.784 7.419 1.00 15.05 H new HETATM 312 N NH2 A 19 4.821 -5.341 11.042 1.00 15.33 N TER 315 NH2 A 19