USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 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+ -111:sc= 0.0211 (180deg=-0.611) 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=-0.00947 K(o=-0.0095,f=-1.4) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.732 -1.725 -1.180 1.00 4.33 N ATOM 2 CA ARG A 1 5.669 -1.365 -2.591 1.00 70.01 C ATOM 3 C ARG A 1 4.250 -0.970 -2.988 1.00 53.42 C ATOM 4 O ARG A 1 3.321 -1.065 -2.187 1.00 52.13 O ATOM 5 CB ARG A 1 6.147 -2.531 -3.458 1.00 75.24 C ATOM 6 CG ARG A 1 5.287 -3.778 -3.329 1.00 22.30 C ATOM 7 CD ARG A 1 6.108 -5.043 -3.527 1.00 33.20 C ATOM 8 NE ARG A 1 5.580 -6.165 -2.754 1.00 52.55 N ATOM 9 CZ ARG A 1 4.461 -6.809 -3.066 1.00 21.52 C ATOM 10 NH1 ARG A 1 3.756 -6.446 -4.129 1.00 24.34 N ATOM 11 NH2 ARG A 1 4.045 -7.820 -2.314 1.00 24.54 N ATOM 0 H1 ARG A 1 6.273 -1.004 -0.662 1.00 4.33 H new ATOM 0 H2 ARG A 1 4.769 -1.780 -0.792 1.00 4.33 H new ATOM 0 H3 ARG A 1 6.199 -2.649 -1.078 1.00 4.33 H new ATOM 0 HA ARG A 1 6.324 -0.509 -2.752 1.00 70.01 H new ATOM 0 HB2 ARG A 1 6.160 -2.215 -4.501 1.00 75.24 H new ATOM 0 HB3 ARG A 1 7.173 -2.778 -3.186 1.00 75.24 H new ATOM 0 HG2 ARG A 1 4.818 -3.798 -2.345 1.00 22.30 H new ATOM 0 HG3 ARG A 1 4.484 -3.745 -4.065 1.00 22.30 H new ATOM 0 HD2 ARG A 1 6.120 -5.305 -4.585 1.00 33.20 H new ATOM 0 HD3 ARG A 1 7.141 -4.855 -3.233 1.00 33.20 H new ATOM 0 HE ARG A 1 6.099 -6.470 -1.930 1.00 52.55 H new ATOM 0 HH11 ARG A 1 4.073 -5.670 -4.710 1.00 24.34 H new ATOM 0 HH12 ARG A 1 2.897 -6.943 -4.365 1.00 24.34 H new ATOM 0 HH21 ARG A 1 4.585 -8.103 -1.496 1.00 24.54 H new ATOM 0 HH22 ARG A 1 3.186 -8.314 -2.554 1.00 24.54 H new ATOM 25 N GLY A 2 4.090 -0.525 -4.231 1.00 44.31 N ATOM 26 CA GLY A 2 2.782 -0.121 -4.713 1.00 3.15 C ATOM 27 C GLY A 2 2.497 -0.631 -6.111 1.00 54.42 C ATOM 28 O GLY A 2 3.309 -1.346 -6.697 1.00 63.25 O ATOM 0 H GLY A 2 4.843 -0.437 -4.913 1.00 44.31 H new ATOM 0 HA2 GLY A 2 2.017 -0.492 -4.031 1.00 3.15 H new ATOM 0 HA3 GLY A 2 2.716 0.967 -4.706 1.00 3.15 H new ATOM 32 N CYS A 3 1.338 -0.263 -6.648 1.00 33.33 N ATOM 33 CA CYS A 3 0.945 -0.689 -7.985 1.00 73.25 C ATOM 34 C CYS A 3 0.943 -2.211 -8.093 1.00 35.40 C ATOM 35 O CYS A 3 1.298 -2.912 -7.145 1.00 11.23 O ATOM 36 CB CYS A 3 1.890 -0.094 -9.031 1.00 60.51 C ATOM 37 SG CYS A 3 1.060 0.459 -10.555 1.00 75.21 S ATOM 0 H CYS A 3 0.655 0.330 -6.177 1.00 33.33 H new ATOM 0 HA CYS A 3 -0.066 -0.328 -8.171 1.00 73.25 H new ATOM 0 HB2 CYS A 3 2.417 0.752 -8.590 1.00 60.51 H new ATOM 0 HB3 CYS A 3 2.643 -0.838 -9.290 1.00 60.51 H new ATOM 42 N TYR A 4 0.540 -2.716 -9.254 1.00 22.21 N ATOM 43 CA TYR A 4 0.489 -4.155 -9.485 1.00 45.13 C ATOM 44 C TYR A 4 0.161 -4.461 -10.943 1.00 43.15 C ATOM 45 O TYR A 4 -0.404 -3.629 -11.654 1.00 2.42 O ATOM 46 CB TYR A 4 -0.550 -4.804 -8.570 1.00 53.50 C ATOM 47 CG TYR A 4 -1.900 -4.124 -8.610 1.00 74.13 C ATOM 48 CD1 TYR A 4 -2.735 -4.258 -9.713 1.00 10.11 C ATOM 49 CD2 TYR A 4 -2.342 -3.349 -7.545 1.00 2.11 C ATOM 50 CE1 TYR A 4 -3.969 -3.638 -9.754 1.00 61.22 C ATOM 51 CE2 TYR A 4 -3.575 -2.727 -7.577 1.00 1.22 C ATOM 52 CZ TYR A 4 -4.384 -2.874 -8.684 1.00 35.03 C ATOM 53 OH TYR A 4 -5.614 -2.256 -8.720 1.00 64.34 O ATOM 0 H TYR A 4 0.244 -2.150 -10.049 1.00 22.21 H new ATOM 0 HA TYR A 4 1.472 -4.568 -9.258 1.00 45.13 H new ATOM 0 HB2 TYR A 4 -0.670 -5.849 -8.855 1.00 53.50 H new ATOM 0 HB3 TYR A 4 -0.177 -4.793 -7.546 1.00 53.50 H new ATOM 0 HD1 TYR A 4 -2.414 -4.857 -10.552 1.00 10.11 H new ATOM 0 HD2 TYR A 4 -1.711 -3.231 -6.677 1.00 2.11 H new ATOM 0 HE1 TYR A 4 -4.605 -3.751 -10.619 1.00 61.22 H new ATOM 0 HE2 TYR A 4 -3.904 -2.129 -6.740 1.00 1.22 H new ATOM 0 HH TYR A 4 -5.754 -1.758 -7.888 1.00 64.34 H new ATOM 63 N THR A 5 0.520 -5.663 -11.384 1.00 53.13 N ATOM 64 CA THR A 5 0.265 -6.081 -12.757 1.00 52.21 C ATOM 65 C THR A 5 -1.168 -6.575 -12.925 1.00 5.25 C ATOM 66 O THR A 5 -1.605 -7.489 -12.225 1.00 43.31 O ATOM 67 CB THR A 5 1.234 -7.195 -13.194 1.00 45.13 C ATOM 68 OG1 THR A 5 2.583 -6.715 -13.154 1.00 12.40 O ATOM 69 CG2 THR A 5 0.905 -7.679 -14.598 1.00 51.13 C ATOM 0 H THR A 5 0.988 -6.364 -10.810 1.00 53.13 H new ATOM 0 HA THR A 5 0.421 -5.206 -13.388 1.00 52.21 H new ATOM 0 HB THR A 5 1.125 -8.031 -12.503 1.00 45.13 H new ATOM 0 HG1 THR A 5 3.193 -7.430 -13.432 1.00 12.40 H new ATOM 0 HG21 THR A 5 1.603 -8.466 -14.885 1.00 51.13 H new ATOM 0 HG22 THR A 5 -0.112 -8.071 -14.619 1.00 51.13 H new ATOM 0 HG23 THR A 5 0.988 -6.848 -15.298 1.00 51.13 H new ATOM 77 N ARG A 6 -1.894 -5.965 -13.856 1.00 24.31 N ATOM 78 CA ARG A 6 -3.278 -6.343 -14.115 1.00 23.54 C ATOM 79 C ARG A 6 -3.603 -6.232 -15.601 1.00 51.22 C ATOM 80 O ARG A 6 -3.020 -5.416 -16.316 1.00 14.53 O ATOM 81 CB ARG A 6 -4.230 -5.461 -13.305 1.00 43.35 C ATOM 82 CG ARG A 6 -4.723 -6.112 -12.024 1.00 33.10 C ATOM 83 CD ARG A 6 -5.536 -7.364 -12.313 1.00 30.51 C ATOM 84 NE ARG A 6 -4.989 -8.540 -11.640 1.00 45.54 N ATOM 85 CZ ARG A 6 -5.133 -8.777 -10.341 1.00 51.24 C ATOM 86 NH1 ARG A 6 -5.805 -7.925 -9.579 1.00 43.22 N ATOM 87 NH2 ARG A 6 -4.606 -9.869 -9.802 1.00 44.44 N ATOM 0 H ARG A 6 -1.547 -5.207 -14.443 1.00 24.31 H new ATOM 0 HA ARG A 6 -3.408 -7.381 -13.810 1.00 23.54 H new ATOM 0 HB2 ARG A 6 -3.724 -4.528 -13.057 1.00 43.35 H new ATOM 0 HB3 ARG A 6 -5.089 -5.203 -13.925 1.00 43.35 H new ATOM 0 HG2 ARG A 6 -3.872 -6.367 -11.393 1.00 33.10 H new ATOM 0 HG3 ARG A 6 -5.332 -5.402 -11.465 1.00 33.10 H new ATOM 0 HD2 ARG A 6 -6.566 -7.209 -11.992 1.00 30.51 H new ATOM 0 HD3 ARG A 6 -5.560 -7.540 -13.388 1.00 30.51 H new ATOM 0 HE ARG A 6 -4.468 -9.216 -12.198 1.00 45.54 H new ATOM 0 HH11 ARG A 6 -6.213 -7.085 -9.990 1.00 43.22 H new ATOM 0 HH12 ARG A 6 -5.914 -8.109 -8.582 1.00 43.22 H new ATOM 0 HH21 ARG A 6 -4.090 -10.527 -10.385 1.00 44.44 H new ATOM 0 HH22 ARG A 6 -4.717 -10.050 -8.804 1.00 44.44 H new ATOM 101 N CYS A 7 -4.537 -7.058 -16.061 1.00 1.02 N ATOM 102 CA CYS A 7 -4.940 -7.054 -17.462 1.00 1.31 C ATOM 103 C CYS A 7 -6.442 -6.820 -17.595 1.00 70.31 C ATOM 104 O CYS A 7 -7.157 -6.730 -16.597 1.00 73.53 O ATOM 105 CB CYS A 7 -4.557 -8.377 -18.128 1.00 51.43 C ATOM 106 SG CYS A 7 -3.014 -9.109 -17.495 1.00 60.01 S ATOM 0 H CYS A 7 -5.029 -7.739 -15.483 1.00 1.02 H new ATOM 0 HA CYS A 7 -4.418 -6.239 -17.963 1.00 1.31 H new ATOM 0 HB2 CYS A 7 -5.369 -9.090 -17.988 1.00 51.43 H new ATOM 0 HB3 CYS A 7 -4.456 -8.215 -19.201 1.00 51.43 H new ATOM 111 N TRP A 8 -6.912 -6.724 -18.833 1.00 51.53 N ATOM 112 CA TRP A 8 -8.329 -6.501 -19.097 1.00 52.14 C ATOM 113 C TRP A 8 -8.681 -6.875 -20.533 1.00 22.20 C ATOM 114 O TRP A 8 -7.806 -6.963 -21.395 1.00 23.45 O ATOM 115 CB TRP A 8 -8.695 -5.039 -18.834 1.00 65.13 C ATOM 116 CG TRP A 8 -8.082 -4.088 -19.817 1.00 51.41 C ATOM 117 CD1 TRP A 8 -8.609 -3.694 -21.014 1.00 64.22 C ATOM 118 CD2 TRP A 8 -6.827 -3.412 -19.687 1.00 45.14 C ATOM 119 NE1 TRP A 8 -7.756 -2.815 -21.637 1.00 1.44 N ATOM 120 CE2 TRP A 8 -6.656 -2.624 -20.843 1.00 20.33 C ATOM 121 CE3 TRP A 8 -5.831 -3.394 -18.707 1.00 41.20 C ATOM 122 CZ2 TRP A 8 -5.530 -1.830 -21.042 1.00 60.02 C ATOM 123 CZ3 TRP A 8 -4.714 -2.605 -18.907 1.00 22.23 C ATOM 124 CH2 TRP A 8 -4.571 -1.832 -20.066 1.00 41.51 C ATOM 0 H TRP A 8 -6.333 -6.797 -19.670 1.00 51.53 H new ATOM 0 HA TRP A 8 -8.902 -7.138 -18.424 1.00 52.14 H new ATOM 0 HB2 TRP A 8 -9.779 -4.932 -18.864 1.00 65.13 H new ATOM 0 HB3 TRP A 8 -8.375 -4.767 -17.828 1.00 65.13 H new ATOM 0 HD1 TRP A 8 -9.557 -4.025 -21.412 1.00 64.22 H new ATOM 0 HE1 TRP A 8 -7.916 -2.376 -22.544 1.00 1.44 H new ATOM 0 HE3 TRP A 8 -5.932 -3.986 -17.809 1.00 41.20 H new ATOM 0 HZ2 TRP A 8 -5.417 -1.233 -21.935 1.00 60.02 H new ATOM 0 HZ3 TRP A 8 -3.938 -2.584 -18.156 1.00 22.23 H new ATOM 0 HH2 TRP A 8 -3.686 -1.225 -20.192 1.00 41.51 H new ATOM 135 N LYS A 9 -9.967 -7.095 -20.785 1.00 1.54 N ATOM 136 CA LYS A 9 -10.435 -7.458 -22.117 1.00 32.03 C ATOM 137 C LYS A 9 -10.474 -6.238 -23.032 1.00 21.14 C ATOM 138 O LYS A 9 -11.143 -5.248 -22.735 1.00 21.12 O ATOM 139 CB LYS A 9 -11.826 -8.092 -22.036 1.00 24.25 C ATOM 140 CG LYS A 9 -11.803 -9.561 -21.650 1.00 64.21 C ATOM 141 CD LYS A 9 -13.150 -10.222 -21.889 1.00 40.43 C ATOM 142 CE LYS A 9 -13.352 -11.422 -20.977 1.00 52.12 C ATOM 143 NZ LYS A 9 -13.982 -12.564 -21.695 1.00 71.32 N ATOM 0 H LYS A 9 -10.704 -7.028 -20.083 1.00 1.54 H new ATOM 0 HA LYS A 9 -9.736 -8.182 -22.535 1.00 32.03 H new ATOM 0 HB2 LYS A 9 -12.425 -7.543 -21.309 1.00 24.25 H new ATOM 0 HB3 LYS A 9 -12.321 -7.986 -23.001 1.00 24.25 H new ATOM 0 HG2 LYS A 9 -11.036 -10.078 -22.227 1.00 64.21 H new ATOM 0 HG3 LYS A 9 -11.531 -9.658 -20.599 1.00 64.21 H new ATOM 0 HD2 LYS A 9 -13.947 -9.498 -21.721 1.00 40.43 H new ATOM 0 HD3 LYS A 9 -13.222 -10.538 -22.930 1.00 40.43 H new ATOM 0 HE2 LYS A 9 -12.390 -11.735 -20.570 1.00 52.12 H new ATOM 0 HE3 LYS A 9 -13.978 -11.135 -20.132 1.00 52.12 H new ATOM 0 HZ1 LYS A 9 -14.103 -13.362 -21.039 1.00 71.32 H new ATOM 0 HZ2 LYS A 9 -14.911 -12.274 -22.062 1.00 71.32 H new ATOM 0 HZ3 LYS A 9 -13.373 -12.855 -22.486 1.00 71.32 H new ATOM 157 N VAL A 10 -9.753 -6.317 -24.146 1.00 15.50 N ATOM 158 CA VAL A 10 -9.708 -5.220 -25.106 1.00 2.25 C ATOM 159 C VAL A 10 -10.525 -5.545 -26.351 1.00 14.54 C ATOM 160 O VAL A 10 -10.858 -6.702 -26.603 1.00 40.34 O ATOM 161 CB VAL A 10 -8.260 -4.900 -25.524 1.00 74.32 C ATOM 162 CG1 VAL A 10 -8.170 -3.497 -26.105 1.00 63.42 C ATOM 163 CG2 VAL A 10 -7.317 -5.058 -24.341 1.00 61.44 C ATOM 0 H VAL A 10 -9.192 -7.129 -24.406 1.00 15.50 H new ATOM 0 HA VAL A 10 -10.137 -4.348 -24.612 1.00 2.25 H new ATOM 0 HB VAL A 10 -7.958 -5.607 -26.297 1.00 74.32 H new ATOM 0 HG11 VAL A 10 -7.140 -3.289 -26.395 1.00 63.42 H new ATOM 0 HG12 VAL A 10 -8.815 -3.424 -26.981 1.00 63.42 H new ATOM 0 HG13 VAL A 10 -8.490 -2.772 -25.357 1.00 63.42 H new ATOM 0 HG21 VAL A 10 -6.299 -4.828 -24.654 1.00 61.44 H new ATOM 0 HG22 VAL A 10 -7.615 -4.376 -23.545 1.00 61.44 H new ATOM 0 HG23 VAL A 10 -7.361 -6.084 -23.975 1.00 61.44 H new ATOM 173 N GLY A 11 -10.846 -4.514 -27.127 1.00 14.31 N ATOM 174 CA GLY A 11 -11.623 -4.710 -28.337 1.00 64.03 C ATOM 175 C GLY A 11 -10.913 -5.593 -29.344 1.00 43.04 C ATOM 176 O GLY A 11 -10.096 -6.436 -28.974 1.00 4.13 O ATOM 0 H GLY A 11 -10.582 -3.547 -26.939 1.00 14.31 H new ATOM 0 HA2 GLY A 11 -12.584 -5.157 -28.080 1.00 64.03 H new ATOM 0 HA3 GLY A 11 -11.833 -3.742 -28.791 1.00 64.03 H new ATOM 180 N ARG A 12 -11.226 -5.401 -30.622 1.00 21.14 N ATOM 181 CA ARG A 12 -10.614 -6.189 -31.685 1.00 11.11 C ATOM 182 C ARG A 12 -9.141 -5.828 -31.850 1.00 24.43 C ATOM 183 O ARG A 12 -8.771 -5.085 -32.758 1.00 33.13 O ATOM 184 CB ARG A 12 -11.355 -5.966 -33.005 1.00 33.45 C ATOM 185 CG ARG A 12 -11.027 -7.000 -34.069 1.00 72.42 C ATOM 186 CD ARG A 12 -12.111 -8.063 -34.166 1.00 64.13 C ATOM 187 NE ARG A 12 -11.561 -9.376 -34.493 1.00 35.43 N ATOM 188 CZ ARG A 12 -11.221 -9.746 -35.723 1.00 11.45 C ATOM 189 NH1 ARG A 12 -11.372 -8.905 -36.736 1.00 53.24 N ATOM 190 NH2 ARG A 12 -10.728 -10.958 -35.940 1.00 23.11 N ATOM 0 H ARG A 12 -11.900 -4.707 -30.946 1.00 21.14 H new ATOM 0 HA ARG A 12 -10.684 -7.241 -31.409 1.00 11.11 H new ATOM 0 HB2 ARG A 12 -12.428 -5.979 -32.816 1.00 33.45 H new ATOM 0 HB3 ARG A 12 -11.111 -4.975 -33.386 1.00 33.45 H new ATOM 0 HG2 ARG A 12 -10.912 -6.507 -35.034 1.00 72.42 H new ATOM 0 HG3 ARG A 12 -10.072 -7.472 -33.837 1.00 72.42 H new ATOM 0 HD2 ARG A 12 -12.648 -8.120 -33.219 1.00 64.13 H new ATOM 0 HD3 ARG A 12 -12.836 -7.774 -34.927 1.00 64.13 H new ATOM 0 HE ARG A 12 -11.431 -10.046 -33.735 1.00 35.43 H new ATOM 0 HH11 ARG A 12 -11.750 -7.972 -36.572 1.00 53.24 H new ATOM 0 HH12 ARG A 12 -11.110 -9.191 -37.680 1.00 53.24 H new ATOM 0 HH21 ARG A 12 -10.610 -11.607 -35.162 1.00 23.11 H new ATOM 0 HH22 ARG A 12 -10.467 -11.241 -36.885 1.00 23.11 H new ATOM 204 N ASN A 13 -8.304 -6.360 -30.964 1.00 60.35 N ATOM 205 CA ASN A 13 -6.871 -6.094 -31.011 1.00 41.32 C ATOM 206 C ASN A 13 -6.131 -6.914 -29.959 1.00 5.41 C ATOM 207 O ASN A 13 -5.116 -6.477 -29.418 1.00 25.12 O ATOM 208 CB ASN A 13 -6.601 -4.603 -30.795 1.00 71.23 C ATOM 209 CG ASN A 13 -5.284 -4.160 -31.402 1.00 24.42 C ATOM 210 OD1 ASN A 13 -4.435 -4.985 -31.740 1.00 62.41 O ATOM 211 ND2 ASN A 13 -5.107 -2.852 -31.542 1.00 11.31 N ATOM 0 H ASN A 13 -8.594 -6.977 -30.206 1.00 60.35 H new ATOM 0 HA ASN A 13 -6.505 -6.384 -31.996 1.00 41.32 H new ATOM 0 HB2 ASN A 13 -7.413 -4.022 -31.233 1.00 71.23 H new ATOM 0 HB3 ASN A 13 -6.596 -4.389 -29.726 1.00 71.23 H new ATOM 0 HD21 ASN A 13 -4.240 -2.495 -31.944 1.00 11.31 H new ATOM 0 HD22 ASN A 13 -5.838 -2.204 -31.248 1.00 11.31 H new ATOM 218 N GLY A 14 -6.646 -8.106 -29.674 1.00 54.43 N ATOM 219 CA GLY A 14 -6.022 -8.968 -28.689 1.00 25.14 C ATOM 220 C GLY A 14 -6.188 -8.448 -27.275 1.00 3.14 C ATOM 221 O GLY A 14 -6.882 -7.457 -27.048 1.00 51.22 O ATOM 0 H GLY A 14 -7.485 -8.490 -30.109 1.00 54.43 H new ATOM 0 HA2 GLY A 14 -6.454 -9.966 -28.759 1.00 25.14 H new ATOM 0 HA3 GLY A 14 -4.960 -9.064 -28.915 1.00 25.14 H new ATOM 225 N ARG A 15 -5.551 -9.119 -26.320 1.00 44.43 N ATOM 226 CA ARG A 15 -5.634 -8.720 -24.920 1.00 43.35 C ATOM 227 C ARG A 15 -4.548 -7.703 -24.580 1.00 13.24 C ATOM 228 O ARG A 15 -3.658 -7.435 -25.387 1.00 12.23 O ATOM 229 CB ARG A 15 -5.505 -9.943 -24.011 1.00 70.11 C ATOM 230 CG ARG A 15 -6.835 -10.604 -23.688 1.00 21.23 C ATOM 231 CD ARG A 15 -6.820 -11.240 -22.306 1.00 42.23 C ATOM 232 NE ARG A 15 -7.955 -12.136 -22.104 1.00 21.22 N ATOM 233 CZ ARG A 15 -8.049 -12.985 -21.086 1.00 65.14 C ATOM 234 NH1 ARG A 15 -7.080 -13.052 -20.184 1.00 21.44 N ATOM 235 NH2 ARG A 15 -9.113 -13.769 -20.970 1.00 52.53 N ATOM 0 H ARG A 15 -4.972 -9.941 -26.491 1.00 44.43 H new ATOM 0 HA ARG A 15 -6.607 -8.256 -24.757 1.00 43.35 H new ATOM 0 HB2 ARG A 15 -4.852 -10.673 -24.489 1.00 70.11 H new ATOM 0 HB3 ARG A 15 -5.022 -9.645 -23.081 1.00 70.11 H new ATOM 0 HG2 ARG A 15 -7.633 -9.863 -23.740 1.00 21.23 H new ATOM 0 HG3 ARG A 15 -7.056 -11.364 -24.437 1.00 21.23 H new ATOM 0 HD2 ARG A 15 -5.892 -11.795 -22.172 1.00 42.23 H new ATOM 0 HD3 ARG A 15 -6.836 -10.458 -21.547 1.00 42.23 H new ATOM 0 HE ARG A 15 -8.717 -12.109 -22.781 1.00 21.22 H new ATOM 0 HH11 ARG A 15 -6.260 -12.451 -20.271 1.00 21.44 H new ATOM 0 HH12 ARG A 15 -7.154 -13.704 -19.403 1.00 21.44 H new ATOM 0 HH21 ARG A 15 -9.860 -13.721 -21.663 1.00 52.53 H new ATOM 0 HH22 ARG A 15 -9.184 -14.420 -20.188 1.00 52.53 H new ATOM 249 N VAL A 16 -4.629 -7.139 -23.379 1.00 11.15 N ATOM 250 CA VAL A 16 -3.654 -6.152 -22.930 1.00 50.12 C ATOM 251 C VAL A 16 -3.441 -6.235 -21.423 1.00 22.50 C ATOM 252 O VAL A 16 -4.385 -6.451 -20.662 1.00 62.02 O ATOM 253 CB VAL A 16 -4.093 -4.722 -23.297 1.00 35.00 C ATOM 254 CG1 VAL A 16 -3.268 -3.697 -22.533 1.00 74.35 C ATOM 255 CG2 VAL A 16 -3.980 -4.499 -24.797 1.00 53.35 C ATOM 0 H VAL A 16 -5.360 -7.349 -22.699 1.00 11.15 H new ATOM 0 HA VAL A 16 -2.717 -6.379 -23.439 1.00 50.12 H new ATOM 0 HB VAL A 16 -5.138 -4.597 -23.012 1.00 35.00 H new ATOM 0 HG11 VAL A 16 -3.593 -2.693 -22.805 1.00 74.35 H new ATOM 0 HG12 VAL A 16 -3.405 -3.845 -21.462 1.00 74.35 H new ATOM 0 HG13 VAL A 16 -2.214 -3.818 -22.784 1.00 74.35 H new ATOM 0 HG21 VAL A 16 -4.294 -3.484 -25.039 1.00 53.35 H new ATOM 0 HG22 VAL A 16 -2.946 -4.643 -25.109 1.00 53.35 H new ATOM 0 HG23 VAL A 16 -4.619 -5.211 -25.320 1.00 53.35 H new ATOM 265 N CYS A 17 -2.194 -6.063 -20.997 1.00 10.11 N ATOM 266 CA CYS A 17 -1.855 -6.118 -19.580 1.00 60.41 C ATOM 267 C CYS A 17 -0.896 -4.992 -19.206 1.00 14.33 C ATOM 268 O CYS A 17 0.182 -4.863 -19.784 1.00 24.12 O ATOM 269 CB CYS A 17 -1.228 -7.471 -19.237 1.00 32.21 C ATOM 270 SG CYS A 17 -1.460 -7.980 -17.503 1.00 55.11 S ATOM 0 H CYS A 17 -1.401 -5.884 -21.613 1.00 10.11 H new ATOM 0 HA CYS A 17 -2.774 -5.994 -19.007 1.00 60.41 H new ATOM 0 HB2 CYS A 17 -1.656 -8.233 -19.888 1.00 32.21 H new ATOM 0 HB3 CYS A 17 -0.160 -7.430 -19.453 1.00 32.21 H new ATOM 275 N MET A 18 -1.299 -4.178 -18.235 1.00 25.45 N ATOM 276 CA MET A 18 -0.475 -3.064 -17.782 1.00 3.52 C ATOM 277 C MET A 18 -0.494 -2.956 -16.260 1.00 64.33 C ATOM 278 O MET A 18 -1.498 -3.266 -15.619 1.00 71.14 O ATOM 279 CB MET A 18 -0.965 -1.754 -18.403 1.00 62.21 C ATOM 280 CG MET A 18 -1.181 -1.838 -19.905 1.00 42.14 C ATOM 281 SD MET A 18 0.366 -1.954 -20.824 1.00 42.02 S ATOM 282 CE MET A 18 0.282 -0.467 -21.819 1.00 11.45 C ATOM 0 H MET A 18 -2.190 -4.269 -17.748 1.00 25.45 H new ATOM 0 HA MET A 18 0.550 -3.250 -18.103 1.00 3.52 H new ATOM 0 HB2 MET A 18 -1.900 -1.462 -17.925 1.00 62.21 H new ATOM 0 HB3 MET A 18 -0.240 -0.968 -18.192 1.00 62.21 H new ATOM 0 HG2 MET A 18 -1.799 -2.707 -20.131 1.00 42.14 H new ATOM 0 HG3 MET A 18 -1.732 -0.959 -20.239 1.00 42.14 H new ATOM 0 HE1 MET A 18 1.172 -0.397 -22.444 1.00 11.45 H new ATOM 0 HE2 MET A 18 -0.604 -0.503 -22.452 1.00 11.45 H new ATOM 0 HE3 MET A 18 0.227 0.405 -21.167 1.00 11.45 H new ATOM 292 N ARG A 19 0.622 -2.516 -15.689 1.00 25.24 N ATOM 293 CA ARG A 19 0.734 -2.370 -14.242 1.00 52.13 C ATOM 294 C ARG A 19 -0.124 -1.210 -13.746 1.00 12.04 C ATOM 295 O ARG A 19 0.353 -0.083 -13.615 1.00 11.44 O ATOM 296 CB ARG A 19 2.193 -2.147 -13.842 1.00 2.13 C ATOM 297 CG ARG A 19 2.979 -3.435 -13.662 1.00 62.41 C ATOM 298 CD ARG A 19 4.461 -3.226 -13.932 1.00 60.32 C ATOM 299 NE ARG A 19 5.111 -4.450 -14.395 1.00 51.51 N ATOM 300 CZ ARG A 19 4.925 -4.968 -15.604 1.00 22.22 C ATOM 301 NH1 ARG A 19 4.114 -4.373 -16.467 1.00 14.22 N ATOM 302 NH2 ARG A 19 5.553 -6.085 -15.952 1.00 15.44 N ATOM 0 H ARG A 19 1.462 -2.254 -16.206 1.00 25.24 H new ATOM 0 HA ARG A 19 0.375 -3.289 -13.780 1.00 52.13 H new ATOM 0 HB2 ARG A 19 2.680 -1.537 -14.603 1.00 2.13 H new ATOM 0 HB3 ARG A 19 2.223 -1.580 -12.912 1.00 2.13 H new ATOM 0 HG2 ARG A 19 2.842 -3.807 -12.647 1.00 62.41 H new ATOM 0 HG3 ARG A 19 2.589 -4.198 -14.336 1.00 62.41 H new ATOM 0 HD2 ARG A 19 4.586 -2.444 -14.680 1.00 60.32 H new ATOM 0 HD3 ARG A 19 4.950 -2.878 -13.022 1.00 60.32 H new ATOM 0 HE ARG A 19 5.742 -4.933 -13.755 1.00 51.51 H new ATOM 0 HH11 ARG A 19 3.630 -3.514 -16.204 1.00 14.22 H new ATOM 0 HH12 ARG A 19 3.974 -4.774 -17.394 1.00 14.22 H new ATOM 0 HH21 ARG A 19 6.178 -6.546 -15.291 1.00 15.44 H new ATOM 0 HH22 ARG A 19 5.410 -6.482 -16.880 1.00 15.44 H new ATOM 316 N VAL A 20 -1.393 -1.494 -13.471 1.00 33.50 N ATOM 317 CA VAL A 20 -2.318 -0.476 -12.988 1.00 40.33 C ATOM 318 C VAL A 20 -2.212 -0.309 -11.477 1.00 23.14 C ATOM 319 O VAL A 20 -2.160 -1.291 -10.735 1.00 4.42 O ATOM 320 CB VAL A 20 -3.774 -0.820 -13.355 1.00 22.23 C ATOM 321 CG1 VAL A 20 -4.244 -2.044 -12.583 1.00 44.00 C ATOM 322 CG2 VAL A 20 -4.685 0.369 -13.091 1.00 21.04 C ATOM 0 H VAL A 20 -1.804 -2.422 -13.575 1.00 33.50 H new ATOM 0 HA VAL A 20 -2.040 0.459 -13.474 1.00 40.33 H new ATOM 0 HB VAL A 20 -3.817 -1.052 -14.419 1.00 22.23 H new ATOM 0 HG11 VAL A 20 -5.275 -2.272 -12.855 1.00 44.00 H new ATOM 0 HG12 VAL A 20 -3.608 -2.895 -12.827 1.00 44.00 H new ATOM 0 HG13 VAL A 20 -4.187 -1.843 -11.513 1.00 44.00 H new ATOM 0 HG21 VAL A 20 -5.710 0.108 -13.356 1.00 21.04 H new ATOM 0 HG22 VAL A 20 -4.640 0.635 -12.035 1.00 21.04 H new ATOM 0 HG23 VAL A 20 -4.359 1.217 -13.693 1.00 21.04 H new ATOM 332 N CYS A 21 -2.181 0.940 -11.025 1.00 44.44 N ATOM 333 CA CYS A 21 -2.081 1.238 -9.602 1.00 24.54 C ATOM 334 C CYS A 21 -3.454 1.544 -9.012 1.00 54.23 C ATOM 335 O CYS A 21 -4.376 1.940 -9.728 1.00 23.45 O ATOM 336 CB CYS A 21 -1.139 2.421 -9.371 1.00 41.02 C ATOM 337 SG CYS A 21 0.436 2.305 -10.279 1.00 4.52 S ATOM 0 H CYS A 21 -2.224 1.763 -11.625 1.00 44.44 H new ATOM 0 HA CYS A 21 -1.678 0.358 -9.100 1.00 24.54 H new ATOM 0 HB2 CYS A 21 -1.648 3.339 -9.663 1.00 41.02 H new ATOM 0 HB3 CYS A 21 -0.927 2.500 -8.305 1.00 41.02 H new ATOM 342 N THR A 22 -3.585 1.359 -7.702 1.00 40.42 N ATOM 343 CA THR A 22 -4.845 1.615 -7.016 1.00 51.01 C ATOM 344 C THR A 22 -5.157 3.107 -6.976 1.00 62.33 C ATOM 345 O THR A 22 -5.639 3.677 -7.955 1.00 71.13 O ATOM 346 CB THR A 22 -4.822 1.068 -5.576 1.00 43.41 C ATOM 347 OG1 THR A 22 -6.031 1.424 -4.897 1.00 74.15 O ATOM 348 CG2 THR A 22 -3.626 1.613 -4.810 1.00 4.00 C ATOM 0 H THR A 22 -2.833 1.033 -7.095 1.00 40.42 H new ATOM 0 HA THR A 22 -5.622 1.099 -7.580 1.00 51.01 H new ATOM 0 HB THR A 22 -4.739 -0.018 -5.625 1.00 43.41 H new ATOM 0 HG1 THR A 22 -6.009 1.071 -3.983 1.00 74.15 H new ATOM 0 HG21 THR A 22 -3.630 1.213 -3.796 1.00 4.00 H new ATOM 0 HG22 THR A 22 -2.706 1.316 -5.313 1.00 4.00 H new ATOM 0 HG23 THR A 22 -3.684 2.701 -4.771 1.00 4.00 H new TER 356 THR A 22