USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (0 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 Single : A 1 ARG N :NH3+ -106:sc= 0.103 (180deg=-0.251) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0106 X(o=-0.011,f=-0.0035) USER MOD Single : A 18 MET CE :methyl -154:sc= -0.14 (180deg=-0.337) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.08 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.015 -4.010 -0.644 1.00 73.23 N ATOM 2 CA ARG A 1 3.473 -2.925 -1.503 1.00 61.25 C ATOM 3 C ARG A 1 3.772 -3.435 -2.910 1.00 44.02 C ATOM 4 O ARG A 1 3.766 -4.640 -3.159 1.00 51.34 O ATOM 5 CB ARG A 1 4.722 -2.269 -0.911 1.00 33.53 C ATOM 6 CG ARG A 1 5.938 -3.180 -0.894 1.00 23.40 C ATOM 7 CD ARG A 1 7.062 -2.594 -0.053 1.00 74.22 C ATOM 8 NE ARG A 1 7.909 -1.689 -0.826 1.00 34.42 N ATOM 9 CZ ARG A 1 8.978 -1.078 -0.327 1.00 74.34 C ATOM 10 NH1 ARG A 1 9.329 -1.275 0.936 1.00 14.50 N ATOM 11 NH2 ARG A 1 9.698 -0.269 -1.093 1.00 63.35 N ATOM 0 H1 ARG A 1 1.991 -3.919 -0.487 1.00 73.23 H new ATOM 0 H2 ARG A 1 3.216 -4.923 -1.101 1.00 73.23 H new ATOM 0 H3 ARG A 1 3.511 -3.963 0.269 1.00 73.23 H new ATOM 0 HA ARG A 1 2.676 -2.184 -1.565 1.00 61.25 H new ATOM 0 HB2 ARG A 1 4.958 -1.373 -1.485 1.00 33.53 H new ATOM 0 HB3 ARG A 1 4.505 -1.947 0.108 1.00 33.53 H new ATOM 0 HG2 ARG A 1 5.657 -4.156 -0.498 1.00 23.40 H new ATOM 0 HG3 ARG A 1 6.290 -3.338 -1.914 1.00 23.40 H new ATOM 0 HD2 ARG A 1 6.638 -2.057 0.796 1.00 74.22 H new ATOM 0 HD3 ARG A 1 7.671 -3.402 0.353 1.00 74.22 H new ATOM 0 HE ARG A 1 7.667 -1.517 -1.802 1.00 34.42 H new ATOM 0 HH11 ARG A 1 8.778 -1.897 1.527 1.00 14.50 H new ATOM 0 HH12 ARG A 1 10.150 -0.805 1.316 1.00 14.50 H new ATOM 0 HH21 ARG A 1 9.431 -0.116 -2.065 1.00 63.35 H new ATOM 0 HH22 ARG A 1 10.519 0.200 -0.710 1.00 63.35 H new ATOM 25 N GLY A 2 4.034 -2.508 -3.827 1.00 62.20 N ATOM 26 CA GLY A 2 4.331 -2.883 -5.197 1.00 64.11 C ATOM 27 C GLY A 2 3.162 -2.642 -6.131 1.00 32.42 C ATOM 28 O GLY A 2 2.120 -2.134 -5.715 1.00 60.30 O ATOM 0 H GLY A 2 4.046 -1.504 -3.645 1.00 62.20 H new ATOM 0 HA2 GLY A 2 5.194 -2.316 -5.546 1.00 64.11 H new ATOM 0 HA3 GLY A 2 4.607 -3.937 -5.230 1.00 64.11 H new ATOM 32 N CYS A 3 3.333 -3.006 -7.397 1.00 62.42 N ATOM 33 CA CYS A 3 2.285 -2.826 -8.394 1.00 13.41 C ATOM 34 C CYS A 3 1.627 -4.159 -8.740 1.00 3.42 C ATOM 35 O CYS A 3 2.300 -5.183 -8.857 1.00 45.11 O ATOM 36 CB CYS A 3 2.859 -2.185 -9.659 1.00 4.43 C ATOM 37 SG CYS A 3 3.915 -0.734 -9.343 1.00 41.10 S ATOM 0 H CYS A 3 4.189 -3.428 -7.757 1.00 62.42 H new ATOM 0 HA CYS A 3 1.527 -2.166 -7.972 1.00 13.41 H new ATOM 0 HB2 CYS A 3 3.439 -2.932 -10.201 1.00 4.43 H new ATOM 0 HB3 CYS A 3 2.036 -1.888 -10.309 1.00 4.43 H new ATOM 42 N TYR A 4 0.309 -4.137 -8.902 1.00 21.21 N ATOM 43 CA TYR A 4 -0.440 -5.344 -9.232 1.00 51.42 C ATOM 44 C TYR A 4 -0.630 -5.471 -10.741 1.00 23.44 C ATOM 45 O TYR A 4 -0.556 -4.485 -11.474 1.00 54.22 O ATOM 46 CB TYR A 4 -1.802 -5.331 -8.535 1.00 44.42 C ATOM 47 CG TYR A 4 -1.709 -5.326 -7.026 1.00 32.30 C ATOM 48 CD1 TYR A 4 -1.351 -6.474 -6.329 1.00 42.03 C ATOM 49 CD2 TYR A 4 -1.981 -4.176 -6.297 1.00 10.53 C ATOM 50 CE1 TYR A 4 -1.266 -6.475 -4.950 1.00 63.24 C ATOM 51 CE2 TYR A 4 -1.897 -4.167 -4.918 1.00 30.11 C ATOM 52 CZ TYR A 4 -1.539 -5.319 -4.249 1.00 72.33 C ATOM 53 OH TYR A 4 -1.456 -5.315 -2.876 1.00 22.42 O ATOM 0 H TYR A 4 -0.263 -3.297 -8.810 1.00 21.21 H new ATOM 0 HA TYR A 4 0.132 -6.203 -8.882 1.00 51.42 H new ATOM 0 HB2 TYR A 4 -2.359 -4.452 -8.859 1.00 44.42 H new ATOM 0 HB3 TYR A 4 -2.372 -6.204 -8.853 1.00 44.42 H new ATOM 0 HD1 TYR A 4 -1.136 -7.381 -6.875 1.00 42.03 H new ATOM 0 HD2 TYR A 4 -2.263 -3.273 -6.817 1.00 10.53 H new ATOM 0 HE1 TYR A 4 -0.987 -7.376 -4.424 1.00 63.24 H new ATOM 0 HE2 TYR A 4 -2.110 -3.263 -4.367 1.00 30.11 H new ATOM 0 HH TYR A 4 -1.678 -4.423 -2.537 1.00 22.42 H new ATOM 63 N THR A 5 -0.875 -6.695 -11.198 1.00 62.42 N ATOM 64 CA THR A 5 -1.075 -6.955 -12.618 1.00 43.43 C ATOM 65 C THR A 5 -2.557 -6.947 -12.975 1.00 63.22 C ATOM 66 O THR A 5 -3.395 -7.399 -12.195 1.00 60.10 O ATOM 67 CB THR A 5 -0.465 -8.307 -13.034 1.00 10.22 C ATOM 68 OG1 THR A 5 0.951 -8.290 -12.824 1.00 65.45 O ATOM 69 CG2 THR A 5 -0.763 -8.609 -14.495 1.00 14.14 C ATOM 0 H THR A 5 -0.940 -7.522 -10.605 1.00 62.42 H new ATOM 0 HA THR A 5 -0.569 -6.156 -13.160 1.00 43.43 H new ATOM 0 HB THR A 5 -0.914 -9.088 -12.420 1.00 10.22 H new ATOM 0 HG1 THR A 5 1.331 -9.153 -13.089 1.00 65.45 H new ATOM 0 HG21 THR A 5 -0.322 -9.569 -14.765 1.00 14.14 H new ATOM 0 HG22 THR A 5 -1.842 -8.650 -14.645 1.00 14.14 H new ATOM 0 HG23 THR A 5 -0.339 -7.825 -15.122 1.00 14.14 H new ATOM 77 N ARG A 6 -2.873 -6.432 -14.159 1.00 20.22 N ATOM 78 CA ARG A 6 -4.255 -6.366 -14.619 1.00 1.14 C ATOM 79 C ARG A 6 -4.359 -6.769 -16.087 1.00 15.14 C ATOM 80 O ARG A 6 -3.366 -6.765 -16.815 1.00 34.43 O ATOM 81 CB ARG A 6 -4.812 -4.954 -14.425 1.00 61.33 C ATOM 82 CG ARG A 6 -5.810 -4.844 -13.284 1.00 71.33 C ATOM 83 CD ARG A 6 -7.234 -5.076 -13.766 1.00 0.44 C ATOM 84 NE ARG A 6 -8.209 -4.345 -12.961 1.00 13.03 N ATOM 85 CZ ARG A 6 -9.515 -4.590 -12.986 1.00 64.32 C ATOM 86 NH1 ARG A 6 -9.998 -5.543 -13.772 1.00 12.33 N ATOM 87 NH2 ARG A 6 -10.339 -3.883 -12.224 1.00 41.55 N ATOM 0 H ARG A 6 -2.191 -6.055 -14.817 1.00 20.22 H new ATOM 0 HA ARG A 6 -4.843 -7.066 -14.026 1.00 1.14 H new ATOM 0 HB2 ARG A 6 -3.985 -4.269 -14.240 1.00 61.33 H new ATOM 0 HB3 ARG A 6 -5.292 -4.632 -15.349 1.00 61.33 H new ATOM 0 HG2 ARG A 6 -5.563 -5.572 -12.511 1.00 71.33 H new ATOM 0 HG3 ARG A 6 -5.735 -3.857 -12.827 1.00 71.33 H new ATOM 0 HD2 ARG A 6 -7.319 -4.767 -14.808 1.00 0.44 H new ATOM 0 HD3 ARG A 6 -7.460 -6.142 -13.730 1.00 0.44 H new ATOM 0 HE ARG A 6 -7.869 -3.606 -12.346 1.00 13.03 H new ATOM 0 HH11 ARG A 6 -9.367 -6.089 -14.358 1.00 12.33 H new ATOM 0 HH12 ARG A 6 -11.001 -5.730 -13.790 1.00 12.33 H new ATOM 0 HH21 ARG A 6 -9.971 -3.150 -11.618 1.00 41.55 H new ATOM 0 HH22 ARG A 6 -11.341 -4.072 -12.244 1.00 41.55 H new ATOM 101 N CYS A 7 -5.568 -7.116 -16.515 1.00 34.43 N ATOM 102 CA CYS A 7 -5.804 -7.523 -17.895 1.00 21.23 C ATOM 103 C CYS A 7 -7.277 -7.370 -18.263 1.00 62.31 C ATOM 104 O CYS A 7 -8.142 -7.309 -17.390 1.00 12.51 O ATOM 105 CB CYS A 7 -5.362 -8.973 -18.103 1.00 75.15 C ATOM 106 SG CYS A 7 -4.318 -9.228 -19.574 1.00 75.14 S ATOM 0 H CYS A 7 -6.400 -7.123 -15.925 1.00 34.43 H new ATOM 0 HA CYS A 7 -5.217 -6.874 -18.545 1.00 21.23 H new ATOM 0 HB2 CYS A 7 -4.815 -9.305 -17.221 1.00 75.15 H new ATOM 0 HB3 CYS A 7 -6.247 -9.603 -18.185 1.00 75.15 H new ATOM 111 N TRP A 8 -7.553 -7.310 -19.561 1.00 22.22 N ATOM 112 CA TRP A 8 -8.921 -7.165 -20.045 1.00 41.20 C ATOM 113 C TRP A 8 -9.024 -7.561 -21.514 1.00 25.33 C ATOM 114 O TRP A 8 -8.065 -7.423 -22.273 1.00 45.32 O ATOM 115 CB TRP A 8 -9.399 -5.724 -19.858 1.00 74.13 C ATOM 116 CG TRP A 8 -8.779 -4.762 -20.826 1.00 20.04 C ATOM 117 CD1 TRP A 8 -9.323 -4.308 -21.993 1.00 13.21 C ATOM 118 CD2 TRP A 8 -7.496 -4.138 -20.709 1.00 44.05 C ATOM 119 NE1 TRP A 8 -8.456 -3.439 -22.609 1.00 45.05 N ATOM 120 CE2 TRP A 8 -7.328 -3.317 -21.842 1.00 24.21 C ATOM 121 CE3 TRP A 8 -6.473 -4.191 -19.758 1.00 52.14 C ATOM 122 CZ2 TRP A 8 -6.178 -2.558 -22.047 1.00 33.41 C ATOM 123 CZ3 TRP A 8 -5.333 -3.437 -19.964 1.00 31.45 C ATOM 124 CH2 TRP A 8 -5.193 -2.629 -21.100 1.00 32.42 C ATOM 0 H TRP A 8 -6.848 -7.359 -20.297 1.00 22.22 H new ATOM 0 HA TRP A 8 -9.558 -7.831 -19.463 1.00 41.20 H new ATOM 0 HB2 TRP A 8 -10.483 -5.691 -19.968 1.00 74.13 H new ATOM 0 HB3 TRP A 8 -9.172 -5.402 -18.842 1.00 74.13 H new ATOM 0 HD1 TRP A 8 -10.293 -4.591 -22.376 1.00 13.21 H new ATOM 0 HE1 TRP A 8 -8.625 -2.962 -23.494 1.00 45.05 H new ATOM 0 HE3 TRP A 8 -6.571 -4.810 -18.878 1.00 52.14 H new ATOM 0 HZ2 TRP A 8 -6.068 -1.935 -22.923 1.00 33.41 H new ATOM 0 HZ3 TRP A 8 -4.536 -3.471 -19.236 1.00 31.45 H new ATOM 0 HH2 TRP A 8 -4.290 -2.051 -21.231 1.00 32.42 H new ATOM 135 N LYS A 9 -10.192 -8.055 -21.908 1.00 72.25 N ATOM 136 CA LYS A 9 -10.421 -8.471 -23.287 1.00 52.32 C ATOM 137 C LYS A 9 -10.522 -7.261 -24.210 1.00 55.24 C ATOM 138 O LYS A 9 -11.266 -6.319 -23.936 1.00 51.35 O ATOM 139 CB LYS A 9 -11.699 -9.308 -23.384 1.00 1.53 C ATOM 140 CG LYS A 9 -12.970 -8.504 -23.169 1.00 61.12 C ATOM 141 CD LYS A 9 -14.148 -9.403 -22.834 1.00 72.23 C ATOM 142 CE LYS A 9 -15.209 -8.658 -22.038 1.00 61.52 C ATOM 143 NZ LYS A 9 -16.555 -8.772 -22.666 1.00 4.33 N ATOM 0 H LYS A 9 -10.996 -8.177 -21.292 1.00 72.25 H new ATOM 0 HA LYS A 9 -9.572 -9.078 -23.603 1.00 52.32 H new ATOM 0 HB2 LYS A 9 -11.740 -9.781 -24.365 1.00 1.53 H new ATOM 0 HB3 LYS A 9 -11.656 -10.109 -22.646 1.00 1.53 H new ATOM 0 HG2 LYS A 9 -12.816 -7.788 -22.362 1.00 61.12 H new ATOM 0 HG3 LYS A 9 -13.194 -7.929 -24.067 1.00 61.12 H new ATOM 0 HD2 LYS A 9 -14.586 -9.789 -23.755 1.00 72.23 H new ATOM 0 HD3 LYS A 9 -13.800 -10.263 -22.262 1.00 72.23 H new ATOM 0 HE2 LYS A 9 -15.247 -9.054 -21.023 1.00 61.52 H new ATOM 0 HE3 LYS A 9 -14.933 -7.607 -21.959 1.00 61.52 H new ATOM 0 HZ1 LYS A 9 -17.250 -8.251 -22.094 1.00 4.33 H new ATOM 0 HZ2 LYS A 9 -16.526 -8.371 -23.625 1.00 4.33 H new ATOM 0 HZ3 LYS A 9 -16.830 -9.774 -22.718 1.00 4.33 H new ATOM 157 N VAL A 10 -9.771 -7.294 -25.306 1.00 41.34 N ATOM 158 CA VAL A 10 -9.778 -6.201 -26.272 1.00 13.04 C ATOM 159 C VAL A 10 -10.383 -6.644 -27.599 1.00 61.20 C ATOM 160 O VAL A 10 -10.540 -7.837 -27.854 1.00 30.40 O ATOM 161 CB VAL A 10 -8.357 -5.663 -26.522 1.00 23.44 C ATOM 162 CG1 VAL A 10 -8.410 -4.239 -27.051 1.00 41.52 C ATOM 163 CG2 VAL A 10 -7.528 -5.737 -25.248 1.00 11.10 C ATOM 0 H VAL A 10 -9.150 -8.066 -25.548 1.00 41.34 H new ATOM 0 HA VAL A 10 -10.389 -5.406 -25.845 1.00 13.04 H new ATOM 0 HB VAL A 10 -7.879 -6.287 -27.277 1.00 23.44 H new ATOM 0 HG11 VAL A 10 -7.396 -3.876 -27.221 1.00 41.52 H new ATOM 0 HG12 VAL A 10 -8.965 -4.220 -27.989 1.00 41.52 H new ATOM 0 HG13 VAL A 10 -8.907 -3.598 -26.322 1.00 41.52 H new ATOM 0 HG21 VAL A 10 -6.527 -5.353 -25.443 1.00 11.10 H new ATOM 0 HG22 VAL A 10 -8.002 -5.138 -24.470 1.00 11.10 H new ATOM 0 HG23 VAL A 10 -7.461 -6.773 -24.917 1.00 11.10 H new ATOM 173 N GLY A 11 -10.721 -5.674 -28.443 1.00 5.31 N ATOM 174 CA GLY A 11 -11.304 -5.984 -29.735 1.00 11.21 C ATOM 175 C GLY A 11 -10.368 -6.786 -30.617 1.00 23.05 C ATOM 176 O GLY A 11 -9.542 -7.553 -30.121 1.00 1.45 O ATOM 0 H GLY A 11 -10.601 -4.679 -28.255 1.00 5.31 H new ATOM 0 HA2 GLY A 11 -12.228 -6.543 -29.588 1.00 11.21 H new ATOM 0 HA3 GLY A 11 -11.570 -5.056 -30.242 1.00 11.21 H new ATOM 180 N ARG A 12 -10.497 -6.611 -31.928 1.00 22.14 N ATOM 181 CA ARG A 12 -9.657 -7.327 -32.880 1.00 71.13 C ATOM 182 C ARG A 12 -8.219 -6.821 -32.825 1.00 42.32 C ATOM 183 O ARG A 12 -7.784 -6.062 -33.691 1.00 22.43 O ATOM 184 CB ARG A 12 -10.210 -7.171 -34.298 1.00 51.11 C ATOM 185 CG ARG A 12 -11.413 -8.055 -34.583 1.00 52.24 C ATOM 186 CD ARG A 12 -11.717 -8.119 -36.072 1.00 50.31 C ATOM 187 NE ARG A 12 -12.247 -9.421 -36.467 1.00 65.22 N ATOM 188 CZ ARG A 12 -12.785 -9.665 -37.657 1.00 20.43 C ATOM 189 NH1 ARG A 12 -12.864 -8.701 -38.563 1.00 13.21 N ATOM 190 NH2 ARG A 12 -13.245 -10.877 -37.942 1.00 0.10 N ATOM 0 H ARG A 12 -11.175 -5.980 -32.355 1.00 22.14 H new ATOM 0 HA ARG A 12 -9.663 -8.383 -32.609 1.00 71.13 H new ATOM 0 HB2 ARG A 12 -10.489 -6.129 -34.458 1.00 51.11 H new ATOM 0 HB3 ARG A 12 -9.422 -7.403 -35.014 1.00 51.11 H new ATOM 0 HG2 ARG A 12 -11.225 -9.060 -34.205 1.00 52.24 H new ATOM 0 HG3 ARG A 12 -12.282 -7.671 -34.049 1.00 52.24 H new ATOM 0 HD2 ARG A 12 -12.437 -7.342 -36.329 1.00 50.31 H new ATOM 0 HD3 ARG A 12 -10.808 -7.911 -36.637 1.00 50.31 H new ATOM 0 HE ARG A 12 -12.202 -10.185 -35.793 1.00 65.22 H new ATOM 0 HH11 ARG A 12 -12.511 -7.769 -38.348 1.00 13.21 H new ATOM 0 HH12 ARG A 12 -13.278 -8.892 -39.476 1.00 13.21 H new ATOM 0 HH21 ARG A 12 -13.186 -11.621 -37.247 1.00 0.10 H new ATOM 0 HH22 ARG A 12 -13.658 -11.064 -38.856 1.00 0.10 H new ATOM 204 N ASN A 13 -7.486 -7.245 -31.801 1.00 32.52 N ATOM 205 CA ASN A 13 -6.097 -6.834 -31.632 1.00 72.20 C ATOM 206 C ASN A 13 -5.458 -7.552 -30.447 1.00 45.22 C ATOM 207 O ASN A 13 -4.590 -7.002 -29.770 1.00 21.30 O ATOM 208 CB ASN A 13 -6.013 -5.320 -31.431 1.00 43.35 C ATOM 209 CG ASN A 13 -4.665 -4.757 -31.839 1.00 2.11 C ATOM 210 OD1 ASN A 13 -4.353 -4.660 -33.026 1.00 72.00 O ATOM 211 ND2 ASN A 13 -3.858 -4.383 -30.853 1.00 44.41 N ATOM 0 H ASN A 13 -7.831 -7.873 -31.075 1.00 32.52 H new ATOM 0 HA ASN A 13 -5.551 -7.105 -32.536 1.00 72.20 H new ATOM 0 HB2 ASN A 13 -6.797 -4.835 -32.012 1.00 43.35 H new ATOM 0 HB3 ASN A 13 -6.200 -5.084 -30.383 1.00 43.35 H new ATOM 0 HD21 ASN A 13 -2.938 -3.997 -31.065 1.00 44.41 H new ATOM 0 HD22 ASN A 13 -4.158 -4.482 -29.883 1.00 44.41 H new ATOM 218 N GLY A 14 -5.893 -8.784 -30.204 1.00 23.45 N ATOM 219 CA GLY A 14 -5.352 -9.558 -29.101 1.00 2.40 C ATOM 220 C GLY A 14 -5.689 -8.956 -27.751 1.00 24.21 C ATOM 221 O GLY A 14 -6.425 -7.973 -27.668 1.00 74.41 O ATOM 0 H GLY A 14 -6.610 -9.260 -30.751 1.00 23.45 H new ATOM 0 HA2 GLY A 14 -5.741 -10.575 -29.149 1.00 2.40 H new ATOM 0 HA3 GLY A 14 -4.269 -9.626 -29.205 1.00 2.40 H new ATOM 225 N ARG A 15 -5.149 -9.548 -26.690 1.00 74.11 N ATOM 226 CA ARG A 15 -5.399 -9.066 -25.337 1.00 74.20 C ATOM 227 C ARG A 15 -4.268 -8.158 -24.866 1.00 5.04 C ATOM 228 O ARG A 15 -3.238 -8.036 -25.529 1.00 62.02 O ATOM 229 CB ARG A 15 -5.557 -10.245 -24.374 1.00 42.52 C ATOM 230 CG ARG A 15 -6.868 -10.995 -24.540 1.00 20.33 C ATOM 231 CD ARG A 15 -7.380 -11.522 -23.208 1.00 53.13 C ATOM 232 NE ARG A 15 -6.500 -12.544 -22.648 1.00 43.44 N ATOM 233 CZ ARG A 15 -6.524 -12.916 -21.374 1.00 23.05 C ATOM 234 NH1 ARG A 15 -7.379 -12.354 -20.531 1.00 55.12 N ATOM 235 NH2 ARG A 15 -5.691 -13.853 -20.939 1.00 63.11 N ATOM 0 H ARG A 15 -4.536 -10.362 -26.742 1.00 74.11 H new ATOM 0 HA ARG A 15 -6.324 -8.489 -25.348 1.00 74.20 H new ATOM 0 HB2 ARG A 15 -4.730 -10.939 -24.524 1.00 42.52 H new ATOM 0 HB3 ARG A 15 -5.485 -9.879 -23.350 1.00 42.52 H new ATOM 0 HG2 ARG A 15 -7.613 -10.334 -24.982 1.00 20.33 H new ATOM 0 HG3 ARG A 15 -6.728 -11.826 -25.232 1.00 20.33 H new ATOM 0 HD2 ARG A 15 -7.471 -10.696 -22.502 1.00 53.13 H new ATOM 0 HD3 ARG A 15 -8.379 -11.938 -23.343 1.00 53.13 H new ATOM 0 HE ARG A 15 -5.830 -12.997 -23.270 1.00 43.44 H new ATOM 0 HH11 ARG A 15 -8.021 -11.633 -20.861 1.00 55.12 H new ATOM 0 HH12 ARG A 15 -7.395 -12.642 -19.553 1.00 55.12 H new ATOM 0 HH21 ARG A 15 -5.031 -14.288 -21.584 1.00 63.11 H new ATOM 0 HH22 ARG A 15 -5.710 -14.138 -19.960 1.00 63.11 H new ATOM 249 N VAL A 16 -4.466 -7.522 -23.715 1.00 52.24 N ATOM 250 CA VAL A 16 -3.463 -6.625 -23.155 1.00 23.05 C ATOM 251 C VAL A 16 -3.565 -6.568 -21.634 1.00 65.35 C ATOM 252 O VAL A 16 -4.661 -6.558 -21.075 1.00 32.34 O ATOM 253 CB VAL A 16 -3.604 -5.200 -23.721 1.00 51.21 C ATOM 254 CG1 VAL A 16 -2.790 -4.214 -22.897 1.00 64.22 C ATOM 255 CG2 VAL A 16 -3.182 -5.163 -25.182 1.00 64.30 C ATOM 0 H VAL A 16 -5.312 -7.612 -23.153 1.00 52.24 H new ATOM 0 HA VAL A 16 -2.489 -7.025 -23.437 1.00 23.05 H new ATOM 0 HB VAL A 16 -4.652 -4.907 -23.662 1.00 51.21 H new ATOM 0 HG11 VAL A 16 -2.902 -3.213 -23.313 1.00 64.22 H new ATOM 0 HG12 VAL A 16 -3.145 -4.221 -21.866 1.00 64.22 H new ATOM 0 HG13 VAL A 16 -1.739 -4.501 -22.921 1.00 64.22 H new ATOM 0 HG21 VAL A 16 -3.288 -4.148 -25.566 1.00 64.30 H new ATOM 0 HG22 VAL A 16 -2.142 -5.477 -25.268 1.00 64.30 H new ATOM 0 HG23 VAL A 16 -3.813 -5.837 -25.760 1.00 64.30 H new ATOM 265 N CYS A 17 -2.414 -6.531 -20.971 1.00 1.21 N ATOM 266 CA CYS A 17 -2.372 -6.475 -19.515 1.00 2.13 C ATOM 267 C CYS A 17 -1.734 -5.173 -19.039 1.00 22.04 C ATOM 268 O CYS A 17 -0.633 -4.819 -19.460 1.00 54.34 O ATOM 269 CB CYS A 17 -1.594 -7.670 -18.960 1.00 2.31 C ATOM 270 SG CYS A 17 -2.436 -9.271 -19.176 1.00 0.41 S ATOM 0 H CYS A 17 -1.498 -6.539 -21.419 1.00 1.21 H new ATOM 0 HA CYS A 17 -3.397 -6.514 -19.145 1.00 2.13 H new ATOM 0 HB2 CYS A 17 -0.621 -7.715 -19.449 1.00 2.31 H new ATOM 0 HB3 CYS A 17 -1.410 -7.509 -17.898 1.00 2.31 H new ATOM 275 N MET A 18 -2.433 -4.466 -18.157 1.00 51.32 N ATOM 276 CA MET A 18 -1.934 -3.204 -17.622 1.00 54.14 C ATOM 277 C MET A 18 -1.313 -3.405 -16.244 1.00 31.41 C ATOM 278 O MET A 18 -1.762 -4.249 -15.468 1.00 31.11 O ATOM 279 CB MET A 18 -3.066 -2.178 -17.540 1.00 0.43 C ATOM 280 CG MET A 18 -4.253 -2.647 -16.713 1.00 44.35 C ATOM 281 SD MET A 18 -5.565 -1.414 -16.621 1.00 11.13 S ATOM 282 CE MET A 18 -5.777 -1.278 -14.847 1.00 50.24 C ATOM 0 H MET A 18 -3.346 -4.745 -17.798 1.00 51.32 H new ATOM 0 HA MET A 18 -1.163 -2.831 -18.297 1.00 54.14 H new ATOM 0 HB2 MET A 18 -2.678 -1.254 -17.112 1.00 0.43 H new ATOM 0 HB3 MET A 18 -3.406 -1.943 -18.549 1.00 0.43 H new ATOM 0 HG2 MET A 18 -4.652 -3.565 -17.145 1.00 44.35 H new ATOM 0 HG3 MET A 18 -3.916 -2.889 -15.705 1.00 44.35 H new ATOM 0 HE1 MET A 18 -6.792 -0.948 -14.626 1.00 50.24 H new ATOM 0 HE2 MET A 18 -5.602 -2.249 -14.384 1.00 50.24 H new ATOM 0 HE3 MET A 18 -5.066 -0.553 -14.450 1.00 50.24 H new ATOM 292 N ARG A 19 -0.279 -2.626 -15.946 1.00 44.04 N ATOM 293 CA ARG A 19 0.405 -2.721 -14.662 1.00 13.50 C ATOM 294 C ARG A 19 -0.005 -1.574 -13.742 1.00 51.14 C ATOM 295 O ARG A 19 0.621 -0.514 -13.737 1.00 63.10 O ATOM 296 CB ARG A 19 1.921 -2.709 -14.865 1.00 11.23 C ATOM 297 CG ARG A 19 2.407 -1.581 -15.761 1.00 32.50 C ATOM 298 CD ARG A 19 3.664 -0.930 -15.205 1.00 74.21 C ATOM 299 NE ARG A 19 4.383 -0.171 -16.224 1.00 40.22 N ATOM 300 CZ ARG A 19 5.365 0.681 -15.950 1.00 20.44 C ATOM 301 NH1 ARG A 19 5.743 0.880 -14.694 1.00 72.44 N ATOM 302 NH2 ARG A 19 5.972 1.335 -16.932 1.00 33.41 N ATOM 0 H ARG A 19 0.104 -1.922 -16.577 1.00 44.04 H new ATOM 0 HA ARG A 19 0.116 -3.662 -14.193 1.00 13.50 H new ATOM 0 HB2 ARG A 19 2.408 -2.626 -13.894 1.00 11.23 H new ATOM 0 HB3 ARG A 19 2.229 -3.662 -15.295 1.00 11.23 H new ATOM 0 HG2 ARG A 19 2.608 -1.969 -16.760 1.00 32.50 H new ATOM 0 HG3 ARG A 19 1.622 -0.831 -15.862 1.00 32.50 H new ATOM 0 HD2 ARG A 19 3.396 -0.268 -14.382 1.00 74.21 H new ATOM 0 HD3 ARG A 19 4.320 -1.698 -14.795 1.00 74.21 H new ATOM 0 HE ARG A 19 4.117 -0.302 -17.200 1.00 40.22 H new ATOM 0 HH11 ARG A 19 5.280 0.378 -13.936 1.00 72.44 H new ATOM 0 HH12 ARG A 19 6.497 1.535 -14.486 1.00 72.44 H new ATOM 0 HH21 ARG A 19 5.685 1.184 -17.899 1.00 33.41 H new ATOM 0 HH22 ARG A 19 6.726 1.989 -16.720 1.00 33.41 H new ATOM 316 N VAL A 20 -1.061 -1.793 -12.966 1.00 35.41 N ATOM 317 CA VAL A 20 -1.555 -0.779 -12.042 1.00 20.32 C ATOM 318 C VAL A 20 -0.758 -0.786 -10.742 1.00 52.21 C ATOM 319 O VAL A 20 -0.327 -1.838 -10.271 1.00 24.33 O ATOM 320 CB VAL A 20 -3.046 -0.993 -11.718 1.00 43.43 C ATOM 321 CG1 VAL A 20 -3.240 -2.266 -10.909 1.00 3.44 C ATOM 322 CG2 VAL A 20 -3.607 0.211 -10.977 1.00 51.30 C ATOM 0 H VAL A 20 -1.591 -2.664 -12.959 1.00 35.41 H new ATOM 0 HA VAL A 20 -1.433 0.185 -12.535 1.00 20.32 H new ATOM 0 HB VAL A 20 -3.592 -1.101 -12.655 1.00 43.43 H new ATOM 0 HG11 VAL A 20 -4.299 -2.400 -10.690 1.00 3.44 H new ATOM 0 HG12 VAL A 20 -2.877 -3.120 -11.481 1.00 3.44 H new ATOM 0 HG13 VAL A 20 -2.683 -2.192 -9.975 1.00 3.44 H new ATOM 0 HG21 VAL A 20 -4.661 0.043 -10.756 1.00 51.30 H new ATOM 0 HG22 VAL A 20 -3.059 0.353 -10.046 1.00 51.30 H new ATOM 0 HG23 VAL A 20 -3.504 1.101 -11.598 1.00 51.30 H new ATOM 332 N CYS A 21 -0.566 0.396 -10.166 1.00 55.33 N ATOM 333 CA CYS A 21 0.179 0.529 -8.920 1.00 75.41 C ATOM 334 C CYS A 21 -0.625 1.313 -7.887 1.00 2.22 C ATOM 335 O CYS A 21 -1.559 2.039 -8.230 1.00 31.44 O ATOM 336 CB CYS A 21 1.519 1.222 -9.174 1.00 34.21 C ATOM 337 SG CYS A 21 2.900 0.550 -8.195 1.00 2.34 S ATOM 0 H CYS A 21 -0.917 1.277 -10.543 1.00 55.33 H new ATOM 0 HA CYS A 21 0.364 -0.471 -8.527 1.00 75.41 H new ATOM 0 HB2 CYS A 21 1.764 1.139 -10.233 1.00 34.21 H new ATOM 0 HB3 CYS A 21 1.414 2.284 -8.953 1.00 34.21 H new ATOM 342 N THR A 22 -0.254 1.163 -6.619 1.00 33.02 N ATOM 343 CA THR A 22 -0.940 1.856 -5.535 1.00 63.31 C ATOM 344 C THR A 22 -0.413 3.277 -5.371 1.00 72.22 C ATOM 345 O THR A 22 0.547 3.513 -4.638 1.00 1.35 O ATOM 346 CB THR A 22 -0.782 1.105 -4.200 1.00 23.44 C ATOM 347 OG1 THR A 22 0.423 0.330 -4.212 1.00 52.44 O ATOM 348 CG2 THR A 22 -1.973 0.193 -3.947 1.00 15.51 C ATOM 0 H THR A 22 0.518 0.568 -6.318 1.00 33.02 H new ATOM 0 HA THR A 22 -1.997 1.891 -5.801 1.00 63.31 H new ATOM 0 HB THR A 22 -0.732 1.842 -3.399 1.00 23.44 H new ATOM 0 HG1 THR A 22 0.516 -0.143 -3.359 1.00 52.44 H new ATOM 0 HG21 THR A 22 -1.838 -0.327 -2.998 1.00 15.51 H new ATOM 0 HG22 THR A 22 -2.885 0.788 -3.908 1.00 15.51 H new ATOM 0 HG23 THR A 22 -2.050 -0.537 -4.753 1.00 15.51 H new TER 356 THR A 22