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+ 137:sc= 0.0674 (180deg=0) 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+ -121:sc= 0 (180deg=-0.366) USER MOD Single : A 13 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.5!) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.291 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.807 -1.665 -0.364 1.00 34.43 N ATOM 2 CA ARG A 1 3.170 -1.182 -1.583 1.00 60.52 C ATOM 3 C ARG A 1 3.965 -1.604 -2.815 1.00 64.03 C ATOM 4 O ARG A 1 5.153 -1.913 -2.724 1.00 73.15 O ATOM 5 CB ARG A 1 3.037 0.341 -1.546 1.00 1.14 C ATOM 6 CG ARG A 1 1.662 0.822 -1.110 1.00 65.12 C ATOM 7 CD ARG A 1 1.694 1.401 0.296 1.00 63.52 C ATOM 8 NE ARG A 1 2.166 2.783 0.308 1.00 34.33 N ATOM 9 CZ ARG A 1 2.596 3.403 1.401 1.00 21.45 C ATOM 10 NH1 ARG A 1 2.615 2.766 2.564 1.00 11.14 N ATOM 11 NH2 ARG A 1 3.009 4.662 1.333 1.00 63.45 N ATOM 0 H1 ARG A 1 3.796 -0.913 0.355 1.00 34.43 H new ATOM 0 H2 ARG A 1 3.289 -2.493 -0.006 1.00 34.43 H new ATOM 0 H3 ARG A 1 4.790 -1.934 -0.569 1.00 34.43 H new ATOM 0 HA ARG A 1 2.176 -1.625 -1.643 1.00 60.52 H new ATOM 0 HB2 ARG A 1 3.787 0.746 -0.866 1.00 1.14 H new ATOM 0 HB3 ARG A 1 3.255 0.741 -2.536 1.00 1.14 H new ATOM 0 HG2 ARG A 1 1.302 1.578 -1.808 1.00 65.12 H new ATOM 0 HG3 ARG A 1 0.956 -0.008 -1.147 1.00 65.12 H new ATOM 0 HD2 ARG A 1 0.695 1.355 0.730 1.00 63.52 H new ATOM 0 HD3 ARG A 1 2.343 0.791 0.925 1.00 63.52 H new ATOM 0 HE ARG A 1 2.165 3.300 -0.571 1.00 34.33 H new ATOM 0 HH11 ARG A 1 2.299 1.798 2.620 1.00 11.14 H new ATOM 0 HH12 ARG A 1 2.946 3.244 3.402 1.00 11.14 H new ATOM 0 HH21 ARG A 1 2.997 5.155 0.440 1.00 63.45 H new ATOM 0 HH22 ARG A 1 3.339 5.137 2.173 1.00 63.45 H new ATOM 25 N GLY A 2 3.301 -1.614 -3.967 1.00 64.53 N ATOM 26 CA GLY A 2 3.962 -2.000 -5.201 1.00 33.24 C ATOM 27 C GLY A 2 3.003 -2.076 -6.372 1.00 70.23 C ATOM 28 O GLY A 2 1.816 -1.780 -6.233 1.00 72.21 O ATOM 0 H GLY A 2 2.318 -1.362 -4.068 1.00 64.53 H new ATOM 0 HA2 GLY A 2 4.751 -1.282 -5.427 1.00 33.24 H new ATOM 0 HA3 GLY A 2 4.442 -2.969 -5.065 1.00 33.24 H new ATOM 32 N CYS A 3 3.518 -2.472 -7.531 1.00 70.44 N ATOM 33 CA CYS A 3 2.701 -2.584 -8.733 1.00 73.54 C ATOM 34 C CYS A 3 2.630 -4.032 -9.210 1.00 63.33 C ATOM 35 O CYS A 3 3.627 -4.755 -9.183 1.00 72.03 O ATOM 36 CB CYS A 3 3.266 -1.697 -9.844 1.00 71.13 C ATOM 37 SG CYS A 3 3.664 -0.001 -9.311 1.00 25.40 S ATOM 0 H CYS A 3 4.498 -2.721 -7.663 1.00 70.44 H new ATOM 0 HA CYS A 3 1.693 -2.250 -8.488 1.00 73.54 H new ATOM 0 HB2 CYS A 3 4.168 -2.162 -10.243 1.00 71.13 H new ATOM 0 HB3 CYS A 3 2.544 -1.650 -10.659 1.00 71.13 H new ATOM 42 N TYR A 4 1.447 -4.449 -9.646 1.00 53.44 N ATOM 43 CA TYR A 4 1.245 -5.810 -10.127 1.00 61.23 C ATOM 44 C TYR A 4 0.779 -5.812 -11.580 1.00 12.51 C ATOM 45 O TYR A 4 0.240 -4.820 -12.073 1.00 71.02 O ATOM 46 CB TYR A 4 0.223 -6.537 -9.251 1.00 40.33 C ATOM 47 CG TYR A 4 -1.048 -5.749 -9.023 1.00 65.44 C ATOM 48 CD1 TYR A 4 -1.118 -4.780 -8.030 1.00 54.04 C ATOM 49 CD2 TYR A 4 -2.177 -5.975 -9.800 1.00 32.40 C ATOM 50 CE1 TYR A 4 -2.277 -4.059 -7.818 1.00 13.41 C ATOM 51 CE2 TYR A 4 -3.340 -5.258 -9.596 1.00 3.24 C ATOM 52 CZ TYR A 4 -3.385 -4.301 -8.603 1.00 40.33 C ATOM 53 OH TYR A 4 -4.542 -3.585 -8.396 1.00 4.23 O ATOM 0 H TYR A 4 0.612 -3.863 -9.676 1.00 53.44 H new ATOM 0 HA TYR A 4 2.200 -6.333 -10.070 1.00 61.23 H new ATOM 0 HB2 TYR A 4 -0.029 -7.490 -9.716 1.00 40.33 H new ATOM 0 HB3 TYR A 4 0.679 -6.763 -8.287 1.00 40.33 H new ATOM 0 HD1 TYR A 4 -0.252 -4.587 -7.414 1.00 54.04 H new ATOM 0 HD2 TYR A 4 -2.145 -6.724 -10.577 1.00 32.40 H new ATOM 0 HE1 TYR A 4 -2.315 -3.309 -7.041 1.00 13.41 H new ATOM 0 HE2 TYR A 4 -4.209 -5.445 -10.210 1.00 3.24 H new ATOM 0 HH TYR A 4 -5.226 -3.877 -9.034 1.00 4.23 H new ATOM 63 N THR A 5 0.990 -6.933 -12.261 1.00 75.54 N ATOM 64 CA THR A 5 0.592 -7.066 -13.657 1.00 43.03 C ATOM 65 C THR A 5 -0.860 -7.512 -13.776 1.00 34.45 C ATOM 66 O THR A 5 -1.275 -8.484 -13.143 1.00 4.23 O ATOM 67 CB THR A 5 1.489 -8.072 -14.404 1.00 10.25 C ATOM 68 OG1 THR A 5 2.845 -7.612 -14.405 1.00 21.10 O ATOM 69 CG2 THR A 5 1.012 -8.264 -15.835 1.00 53.11 C ATOM 0 H THR A 5 1.435 -7.763 -11.868 1.00 75.54 H new ATOM 0 HA THR A 5 0.705 -6.082 -14.112 1.00 43.03 H new ATOM 0 HB THR A 5 1.431 -9.030 -13.888 1.00 10.25 H new ATOM 0 HG1 THR A 5 3.409 -8.257 -14.880 1.00 21.10 H new ATOM 0 HG21 THR A 5 1.661 -8.978 -16.342 1.00 53.11 H new ATOM 0 HG22 THR A 5 -0.010 -8.642 -15.830 1.00 53.11 H new ATOM 0 HG23 THR A 5 1.043 -7.309 -16.360 1.00 53.11 H new ATOM 77 N ARG A 6 -1.630 -6.798 -14.590 1.00 42.21 N ATOM 78 CA ARG A 6 -3.037 -7.121 -14.791 1.00 13.24 C ATOM 79 C ARG A 6 -3.427 -6.965 -16.258 1.00 13.45 C ATOM 80 O ARG A 6 -2.863 -6.140 -16.977 1.00 24.11 O ATOM 81 CB ARG A 6 -3.918 -6.223 -13.919 1.00 63.04 C ATOM 82 CG ARG A 6 -4.301 -6.851 -12.590 1.00 22.45 C ATOM 83 CD ARG A 6 -5.179 -8.078 -12.785 1.00 42.42 C ATOM 84 NE ARG A 6 -5.722 -8.569 -11.522 1.00 13.12 N ATOM 85 CZ ARG A 6 -5.038 -9.329 -10.674 1.00 15.13 C ATOM 86 NH1 ARG A 6 -3.791 -9.682 -10.952 1.00 74.54 N ATOM 87 NH2 ARG A 6 -5.602 -9.737 -9.544 1.00 0.54 N ATOM 0 H ARG A 6 -1.303 -5.991 -15.121 1.00 42.21 H new ATOM 0 HA ARG A 6 -3.190 -8.161 -14.501 1.00 13.24 H new ATOM 0 HB2 ARG A 6 -3.393 -5.286 -13.731 1.00 63.04 H new ATOM 0 HB3 ARG A 6 -4.826 -5.975 -14.469 1.00 63.04 H new ATOM 0 HG2 ARG A 6 -3.399 -7.131 -12.045 1.00 22.45 H new ATOM 0 HG3 ARG A 6 -4.828 -6.118 -11.979 1.00 22.45 H new ATOM 0 HD2 ARG A 6 -5.998 -7.834 -13.461 1.00 42.42 H new ATOM 0 HD3 ARG A 6 -4.598 -8.868 -13.261 1.00 42.42 H new ATOM 0 HE ARG A 6 -6.679 -8.315 -11.277 1.00 13.12 H new ATOM 0 HH11 ARG A 6 -3.354 -9.370 -11.819 1.00 74.54 H new ATOM 0 HH12 ARG A 6 -3.268 -10.266 -10.299 1.00 74.54 H new ATOM 0 HH21 ARG A 6 -6.561 -9.467 -9.326 1.00 0.54 H new ATOM 0 HH22 ARG A 6 -5.076 -10.321 -8.893 1.00 0.54 H new ATOM 101 N CYS A 7 -4.396 -7.762 -16.695 1.00 30.21 N ATOM 102 CA CYS A 7 -4.862 -7.714 -18.076 1.00 23.34 C ATOM 103 C CYS A 7 -6.342 -7.348 -18.138 1.00 43.01 C ATOM 104 O CYS A 7 -7.011 -7.251 -17.110 1.00 14.13 O ATOM 105 CB CYS A 7 -4.629 -9.062 -18.761 1.00 72.13 C ATOM 106 SG CYS A 7 -2.999 -9.800 -18.418 1.00 13.31 S ATOM 0 H CYS A 7 -4.874 -8.449 -16.113 1.00 30.21 H new ATOM 0 HA CYS A 7 -4.294 -6.945 -18.599 1.00 23.34 H new ATOM 0 HB2 CYS A 7 -5.405 -9.758 -18.443 1.00 72.13 H new ATOM 0 HB3 CYS A 7 -4.738 -8.934 -19.838 1.00 72.13 H new ATOM 111 N TRP A 8 -6.845 -7.146 -19.351 1.00 25.44 N ATOM 112 CA TRP A 8 -8.245 -6.791 -19.547 1.00 74.15 C ATOM 113 C TRP A 8 -8.693 -7.109 -20.970 1.00 2.21 C ATOM 114 O TRP A 8 -7.907 -7.020 -21.913 1.00 41.55 O ATOM 115 CB TRP A 8 -8.463 -5.306 -19.251 1.00 22.42 C ATOM 116 CG TRP A 8 -7.990 -4.405 -20.351 1.00 61.42 C ATOM 117 CD1 TRP A 8 -8.743 -3.884 -21.364 1.00 51.30 C ATOM 118 CD2 TRP A 8 -6.657 -3.922 -20.550 1.00 21.21 C ATOM 119 NE1 TRP A 8 -7.958 -3.105 -22.180 1.00 75.35 N ATOM 120 CE2 TRP A 8 -6.675 -3.112 -21.702 1.00 40.11 C ATOM 121 CE3 TRP A 8 -5.451 -4.093 -19.866 1.00 25.22 C ATOM 122 CZ2 TRP A 8 -5.533 -2.477 -22.183 1.00 60.12 C ATOM 123 CZ3 TRP A 8 -4.318 -3.463 -20.345 1.00 0.22 C ATOM 124 CH2 TRP A 8 -4.366 -2.662 -21.494 1.00 25.22 C ATOM 0 H TRP A 8 -6.304 -7.222 -20.212 1.00 25.44 H new ATOM 0 HA TRP A 8 -8.844 -7.384 -18.856 1.00 74.15 H new ATOM 0 HB2 TRP A 8 -9.525 -5.130 -19.078 1.00 22.42 H new ATOM 0 HB3 TRP A 8 -7.942 -5.046 -18.329 1.00 22.42 H new ATOM 0 HD1 TRP A 8 -9.800 -4.058 -21.503 1.00 51.30 H new ATOM 0 HE1 TRP A 8 -8.279 -2.603 -23.008 1.00 75.35 H new ATOM 0 HE3 TRP A 8 -5.405 -4.707 -18.979 1.00 25.22 H new ATOM 0 HZ2 TRP A 8 -5.567 -1.860 -23.069 1.00 60.12 H new ATOM 0 HZ3 TRP A 8 -3.380 -3.590 -19.825 1.00 0.22 H new ATOM 0 HH2 TRP A 8 -3.464 -2.181 -21.842 1.00 25.22 H new ATOM 135 N LYS A 9 -9.960 -7.480 -21.118 1.00 50.00 N ATOM 136 CA LYS A 9 -10.513 -7.810 -22.426 1.00 53.21 C ATOM 137 C LYS A 9 -10.448 -6.608 -23.363 1.00 54.11 C ATOM 138 O LYS A 9 -10.956 -5.532 -23.045 1.00 62.23 O ATOM 139 CB LYS A 9 -11.962 -8.283 -22.285 1.00 40.55 C ATOM 140 CG LYS A 9 -12.902 -7.214 -21.755 1.00 2.21 C ATOM 141 CD LYS A 9 -14.086 -7.825 -21.025 1.00 53.03 C ATOM 142 CE LYS A 9 -15.175 -8.259 -21.995 1.00 43.21 C ATOM 143 NZ LYS A 9 -14.925 -9.624 -22.535 1.00 21.13 N ATOM 0 H LYS A 9 -10.624 -7.560 -20.348 1.00 50.00 H new ATOM 0 HA LYS A 9 -9.915 -8.614 -22.854 1.00 53.21 H new ATOM 0 HB2 LYS A 9 -12.321 -8.621 -23.257 1.00 40.55 H new ATOM 0 HB3 LYS A 9 -11.991 -9.144 -21.617 1.00 40.55 H new ATOM 0 HG2 LYS A 9 -12.359 -6.553 -21.080 1.00 2.21 H new ATOM 0 HG3 LYS A 9 -13.260 -6.601 -22.582 1.00 2.21 H new ATOM 0 HD2 LYS A 9 -13.752 -8.684 -20.443 1.00 53.03 H new ATOM 0 HD3 LYS A 9 -14.493 -7.101 -20.319 1.00 53.03 H new ATOM 0 HE2 LYS A 9 -16.140 -8.240 -21.489 1.00 43.21 H new ATOM 0 HE3 LYS A 9 -15.232 -7.547 -22.819 1.00 43.21 H new ATOM 0 HZ1 LYS A 9 -14.855 -9.580 -23.572 1.00 21.13 H new ATOM 0 HZ2 LYS A 9 -14.036 -9.995 -22.143 1.00 21.13 H new ATOM 0 HZ3 LYS A 9 -15.710 -10.252 -22.268 1.00 21.13 H new ATOM 157 N VAL A 10 -9.822 -6.798 -24.520 1.00 21.20 N ATOM 158 CA VAL A 10 -9.693 -5.730 -25.504 1.00 72.44 C ATOM 159 C VAL A 10 -10.574 -5.995 -26.720 1.00 55.50 C ATOM 160 O VAL A 10 -11.049 -7.111 -26.925 1.00 42.13 O ATOM 161 CB VAL A 10 -8.233 -5.567 -25.968 1.00 34.41 C ATOM 162 CG1 VAL A 10 -8.006 -4.176 -26.538 1.00 13.52 C ATOM 163 CG2 VAL A 10 -7.276 -5.845 -24.819 1.00 1.21 C ATOM 0 H VAL A 10 -9.396 -7.682 -24.799 1.00 21.20 H new ATOM 0 HA VAL A 10 -10.016 -4.810 -25.017 1.00 72.44 H new ATOM 0 HB VAL A 10 -8.037 -6.292 -26.758 1.00 34.41 H new ATOM 0 HG11 VAL A 10 -6.969 -4.080 -26.860 1.00 13.52 H new ATOM 0 HG12 VAL A 10 -8.667 -4.020 -27.390 1.00 13.52 H new ATOM 0 HG13 VAL A 10 -8.219 -3.430 -25.772 1.00 13.52 H new ATOM 0 HG21 VAL A 10 -6.249 -5.725 -25.164 1.00 1.21 H new ATOM 0 HG22 VAL A 10 -7.470 -5.145 -24.007 1.00 1.21 H new ATOM 0 HG23 VAL A 10 -7.423 -6.864 -24.462 1.00 1.21 H new ATOM 173 N GLY A 11 -10.789 -4.958 -27.525 1.00 35.11 N ATOM 174 CA GLY A 11 -11.613 -5.099 -28.711 1.00 54.33 C ATOM 175 C GLY A 11 -11.042 -6.097 -29.699 1.00 14.12 C ATOM 176 O GLY A 11 -10.311 -7.010 -29.316 1.00 30.13 O ATOM 0 H GLY A 11 -10.407 -4.024 -27.377 1.00 35.11 H new ATOM 0 HA2 GLY A 11 -12.614 -5.415 -28.418 1.00 54.33 H new ATOM 0 HA3 GLY A 11 -11.714 -4.129 -29.197 1.00 54.33 H new ATOM 180 N ARG A 12 -11.378 -5.924 -30.973 1.00 62.31 N ATOM 181 CA ARG A 12 -10.896 -6.819 -32.018 1.00 63.40 C ATOM 182 C ARG A 12 -9.399 -6.631 -32.248 1.00 11.43 C ATOM 183 O ARG A 12 -8.986 -5.977 -33.205 1.00 24.44 O ATOM 184 CB ARG A 12 -11.658 -6.573 -33.322 1.00 24.34 C ATOM 185 CG ARG A 12 -11.692 -5.113 -33.740 1.00 50.44 C ATOM 186 CD ARG A 12 -13.119 -4.600 -33.857 1.00 40.01 C ATOM 187 NE ARG A 12 -13.817 -5.180 -35.001 1.00 50.24 N ATOM 188 CZ ARG A 12 -14.974 -4.721 -35.466 1.00 31.43 C ATOM 189 NH1 ARG A 12 -15.560 -3.682 -34.887 1.00 24.22 N ATOM 190 NH2 ARG A 12 -15.548 -5.303 -36.512 1.00 4.43 N ATOM 0 H ARG A 12 -11.982 -5.173 -31.306 1.00 62.31 H new ATOM 0 HA ARG A 12 -11.070 -7.844 -31.691 1.00 63.40 H new ATOM 0 HB2 ARG A 12 -11.199 -7.160 -34.118 1.00 24.34 H new ATOM 0 HB3 ARG A 12 -12.680 -6.934 -33.209 1.00 24.34 H new ATOM 0 HG2 ARG A 12 -11.147 -4.512 -33.012 1.00 50.44 H new ATOM 0 HG3 ARG A 12 -11.182 -4.995 -34.696 1.00 50.44 H new ATOM 0 HD2 ARG A 12 -13.664 -4.834 -32.943 1.00 40.01 H new ATOM 0 HD3 ARG A 12 -13.107 -3.514 -33.952 1.00 40.01 H new ATOM 0 HE ARG A 12 -13.393 -5.981 -35.469 1.00 50.24 H new ATOM 0 HH11 ARG A 12 -15.123 -3.233 -34.082 1.00 24.22 H new ATOM 0 HH12 ARG A 12 -16.448 -3.332 -35.246 1.00 24.22 H new ATOM 0 HH21 ARG A 12 -15.101 -6.103 -36.959 1.00 4.43 H new ATOM 0 HH22 ARG A 12 -16.436 -4.950 -36.868 1.00 4.43 H new ATOM 204 N ASN A 13 -8.592 -7.207 -31.363 1.00 34.05 N ATOM 205 CA ASN A 13 -7.142 -7.101 -31.468 1.00 63.41 C ATOM 206 C ASN A 13 -6.456 -7.943 -30.396 1.00 45.31 C ATOM 207 O ASN A 13 -5.382 -7.591 -29.909 1.00 13.24 O ATOM 208 CB ASN A 13 -6.705 -5.640 -31.342 1.00 74.23 C ATOM 209 CG ASN A 13 -5.373 -5.375 -32.015 1.00 45.11 C ATOM 210 OD1 ASN A 13 -5.017 -6.032 -32.994 1.00 2.23 O ATOM 211 ND2 ASN A 13 -4.628 -4.408 -31.492 1.00 1.13 N ATOM 0 H ASN A 13 -8.918 -7.752 -30.565 1.00 34.05 H new ATOM 0 HA ASN A 13 -6.845 -7.478 -32.447 1.00 63.41 H new ATOM 0 HB2 ASN A 13 -7.466 -4.997 -31.783 1.00 74.23 H new ATOM 0 HB3 ASN A 13 -6.635 -5.374 -30.287 1.00 74.23 H new ATOM 0 HD21 ASN A 13 -3.721 -4.184 -31.902 1.00 1.13 H new ATOM 0 HD22 ASN A 13 -4.963 -3.889 -30.680 1.00 1.13 H new ATOM 218 N GLY A 14 -7.084 -9.057 -30.034 1.00 64.53 N ATOM 219 CA GLY A 14 -6.519 -9.932 -29.023 1.00 70.01 C ATOM 220 C GLY A 14 -6.557 -9.317 -27.638 1.00 72.40 C ATOM 221 O GLY A 14 -7.117 -8.238 -27.446 1.00 12.01 O ATOM 0 H GLY A 14 -7.974 -9.369 -30.423 1.00 64.53 H new ATOM 0 HA2 GLY A 14 -7.068 -10.874 -29.014 1.00 70.01 H new ATOM 0 HA3 GLY A 14 -5.487 -10.166 -29.285 1.00 70.01 H new ATOM 225 N ARG A 15 -5.962 -10.006 -26.670 1.00 63.30 N ATOM 226 CA ARG A 15 -5.933 -9.523 -25.295 1.00 4.21 C ATOM 227 C ARG A 15 -4.728 -8.616 -25.063 1.00 4.21 C ATOM 228 O ARG A 15 -3.852 -8.497 -25.921 1.00 34.15 O ATOM 229 CB ARG A 15 -5.894 -10.700 -24.319 1.00 0.14 C ATOM 230 CG ARG A 15 -7.266 -11.126 -23.824 1.00 14.14 C ATOM 231 CD ARG A 15 -7.162 -12.146 -22.700 1.00 43.25 C ATOM 232 NE ARG A 15 -7.256 -13.517 -23.195 1.00 44.44 N ATOM 233 CZ ARG A 15 -7.275 -14.584 -22.405 1.00 4.34 C ATOM 234 NH1 ARG A 15 -7.207 -14.439 -21.088 1.00 40.14 N ATOM 235 NH2 ARG A 15 -7.362 -15.799 -22.930 1.00 41.02 N ATOM 0 H ARG A 15 -5.493 -10.901 -26.813 1.00 63.30 H new ATOM 0 HA ARG A 15 -6.840 -8.945 -25.120 1.00 4.21 H new ATOM 0 HB2 ARG A 15 -5.413 -11.549 -24.805 1.00 0.14 H new ATOM 0 HB3 ARG A 15 -5.276 -10.431 -23.463 1.00 0.14 H new ATOM 0 HG2 ARG A 15 -7.815 -10.252 -23.474 1.00 14.14 H new ATOM 0 HG3 ARG A 15 -7.836 -11.551 -24.650 1.00 14.14 H new ATOM 0 HD2 ARG A 15 -6.215 -12.014 -22.177 1.00 43.25 H new ATOM 0 HD3 ARG A 15 -7.955 -11.968 -21.974 1.00 43.25 H new ATOM 0 HE ARG A 15 -7.310 -13.663 -24.203 1.00 44.44 H new ATOM 0 HH11 ARG A 15 -7.140 -13.506 -20.680 1.00 40.14 H new ATOM 0 HH12 ARG A 15 -7.222 -15.260 -20.483 1.00 40.14 H new ATOM 0 HH21 ARG A 15 -7.414 -15.915 -23.942 1.00 41.02 H new ATOM 0 HH22 ARG A 15 -7.376 -16.618 -22.322 1.00 41.02 H new ATOM 249 N VAL A 16 -4.690 -7.977 -23.898 1.00 23.23 N ATOM 250 CA VAL A 16 -3.592 -7.081 -23.552 1.00 74.42 C ATOM 251 C VAL A 16 -3.348 -7.067 -22.048 1.00 1.35 C ATOM 252 O VAL A 16 -4.285 -7.159 -21.254 1.00 71.31 O ATOM 253 CB VAL A 16 -3.870 -5.644 -24.030 1.00 42.32 C ATOM 254 CG1 VAL A 16 -2.841 -4.682 -23.455 1.00 54.21 C ATOM 255 CG2 VAL A 16 -3.880 -5.581 -25.550 1.00 44.41 C ATOM 0 H VAL A 16 -5.407 -8.063 -23.178 1.00 23.23 H new ATOM 0 HA VAL A 16 -2.703 -7.458 -24.057 1.00 74.42 H new ATOM 0 HB VAL A 16 -4.854 -5.344 -23.670 1.00 42.32 H new ATOM 0 HG11 VAL A 16 -3.053 -3.671 -23.804 1.00 54.21 H new ATOM 0 HG12 VAL A 16 -2.887 -4.708 -22.366 1.00 54.21 H new ATOM 0 HG13 VAL A 16 -1.844 -4.977 -23.783 1.00 54.21 H new ATOM 0 HG21 VAL A 16 -4.078 -4.558 -25.870 1.00 44.41 H new ATOM 0 HG22 VAL A 16 -2.911 -5.900 -25.934 1.00 44.41 H new ATOM 0 HG23 VAL A 16 -4.658 -6.239 -25.936 1.00 44.41 H new ATOM 265 N CYS A 17 -2.082 -6.949 -21.660 1.00 72.35 N ATOM 266 CA CYS A 17 -1.712 -6.922 -20.251 1.00 35.25 C ATOM 267 C CYS A 17 -0.853 -5.701 -19.937 1.00 22.00 C ATOM 268 O CYS A 17 0.073 -5.374 -20.679 1.00 54.32 O ATOM 269 CB CYS A 17 -0.959 -8.200 -19.874 1.00 55.25 C ATOM 270 SG CYS A 17 -1.923 -9.728 -20.111 1.00 10.43 S ATOM 0 H CYS A 17 -1.295 -6.870 -22.304 1.00 72.35 H new ATOM 0 HA CYS A 17 -2.628 -6.861 -19.663 1.00 35.25 H new ATOM 0 HB2 CYS A 17 -0.048 -8.262 -20.470 1.00 55.25 H new ATOM 0 HB3 CYS A 17 -0.653 -8.134 -18.830 1.00 55.25 H new ATOM 275 N MET A 18 -1.166 -5.032 -18.832 1.00 41.23 N ATOM 276 CA MET A 18 -0.421 -3.848 -18.420 1.00 13.24 C ATOM 277 C MET A 18 -0.092 -3.904 -16.931 1.00 51.12 C ATOM 278 O MET A 18 -0.851 -4.463 -16.139 1.00 1.30 O ATOM 279 CB MET A 18 -1.222 -2.582 -18.729 1.00 53.33 C ATOM 280 CG MET A 18 -2.383 -2.348 -17.776 1.00 21.42 C ATOM 281 SD MET A 18 -3.359 -0.897 -18.212 1.00 11.41 S ATOM 282 CE MET A 18 -3.102 0.131 -16.767 1.00 62.24 C ATOM 0 H MET A 18 -1.930 -5.289 -18.207 1.00 41.23 H new ATOM 0 HA MET A 18 0.513 -3.824 -18.981 1.00 13.24 H new ATOM 0 HB2 MET A 18 -0.554 -1.722 -18.692 1.00 53.33 H new ATOM 0 HB3 MET A 18 -1.606 -2.645 -19.747 1.00 53.33 H new ATOM 0 HG2 MET A 18 -3.028 -3.227 -17.773 1.00 21.42 H new ATOM 0 HG3 MET A 18 -1.998 -2.231 -16.763 1.00 21.42 H new ATOM 0 HE1 MET A 18 -3.645 1.069 -16.886 1.00 62.24 H new ATOM 0 HE2 MET A 18 -3.466 -0.389 -15.881 1.00 62.24 H new ATOM 0 HE3 MET A 18 -2.038 0.340 -16.653 1.00 62.24 H new ATOM 292 N ARG A 19 1.043 -3.322 -16.558 1.00 61.24 N ATOM 293 CA ARG A 19 1.473 -3.308 -15.165 1.00 53.13 C ATOM 294 C ARG A 19 0.743 -2.220 -14.383 1.00 21.14 C ATOM 295 O ARG A 19 1.202 -1.080 -14.309 1.00 15.11 O ATOM 296 CB ARG A 19 2.984 -3.088 -15.078 1.00 10.44 C ATOM 297 CG ARG A 19 3.484 -2.849 -13.662 1.00 55.51 C ATOM 298 CD ARG A 19 4.947 -3.234 -13.515 1.00 42.14 C ATOM 299 NE ARG A 19 5.113 -4.658 -13.237 1.00 0.10 N ATOM 300 CZ ARG A 19 6.275 -5.294 -13.330 1.00 23.43 C ATOM 301 NH1 ARG A 19 7.368 -4.637 -13.691 1.00 41.43 N ATOM 302 NH2 ARG A 19 6.346 -6.592 -13.060 1.00 0.31 N ATOM 0 H ARG A 19 1.681 -2.854 -17.201 1.00 61.24 H new ATOM 0 HA ARG A 19 1.228 -4.275 -14.725 1.00 53.13 H new ATOM 0 HB2 ARG A 19 3.494 -3.958 -15.492 1.00 10.44 H new ATOM 0 HB3 ARG A 19 3.255 -2.234 -15.699 1.00 10.44 H new ATOM 0 HG2 ARG A 19 3.355 -1.798 -13.402 1.00 55.51 H new ATOM 0 HG3 ARG A 19 2.882 -3.427 -12.960 1.00 55.51 H new ATOM 0 HD2 ARG A 19 5.483 -2.978 -14.429 1.00 42.14 H new ATOM 0 HD3 ARG A 19 5.396 -2.653 -12.709 1.00 42.14 H new ATOM 0 HE ARG A 19 4.292 -5.193 -12.956 1.00 0.10 H new ATOM 0 HH11 ARG A 19 7.318 -3.640 -13.898 1.00 41.43 H new ATOM 0 HH12 ARG A 19 8.259 -5.129 -13.761 1.00 41.43 H new ATOM 0 HH21 ARG A 19 5.508 -7.101 -12.781 1.00 0.31 H new ATOM 0 HH22 ARG A 19 7.239 -7.080 -13.132 1.00 0.31 H new ATOM 316 N VAL A 20 -0.396 -2.580 -13.800 1.00 21.54 N ATOM 317 CA VAL A 20 -1.189 -1.636 -13.022 1.00 10.00 C ATOM 318 C VAL A 20 -0.633 -1.483 -11.611 1.00 0.42 C ATOM 319 O VAL A 20 -0.029 -2.407 -11.066 1.00 3.22 O ATOM 320 CB VAL A 20 -2.662 -2.077 -12.936 1.00 72.23 C ATOM 321 CG1 VAL A 20 -2.792 -3.349 -12.112 1.00 1.23 C ATOM 322 CG2 VAL A 20 -3.518 -0.964 -12.352 1.00 54.43 C ATOM 0 H VAL A 20 -0.790 -3.519 -13.852 1.00 21.54 H new ATOM 0 HA VAL A 20 -1.134 -0.677 -13.537 1.00 10.00 H new ATOM 0 HB VAL A 20 -3.019 -2.288 -13.944 1.00 72.23 H new ATOM 0 HG11 VAL A 20 -3.840 -3.645 -12.063 1.00 1.23 H new ATOM 0 HG12 VAL A 20 -2.212 -4.145 -12.578 1.00 1.23 H new ATOM 0 HG13 VAL A 20 -2.418 -3.169 -11.104 1.00 1.23 H new ATOM 0 HG21 VAL A 20 -4.556 -1.293 -12.299 1.00 54.43 H new ATOM 0 HG22 VAL A 20 -3.163 -0.719 -11.351 1.00 54.43 H new ATOM 0 HG23 VAL A 20 -3.450 -0.081 -12.987 1.00 54.43 H new ATOM 332 N CYS A 21 -0.841 -0.309 -11.023 1.00 73.20 N ATOM 333 CA CYS A 21 -0.361 -0.033 -9.674 1.00 74.04 C ATOM 334 C CYS A 21 -1.497 0.460 -8.783 1.00 55.41 C ATOM 335 O CYS A 21 -2.295 1.308 -9.186 1.00 2.33 O ATOM 336 CB CYS A 21 0.760 1.007 -9.713 1.00 0.13 C ATOM 337 SG CYS A 21 2.040 0.768 -8.438 1.00 73.03 S ATOM 0 H CYS A 21 -1.339 0.467 -11.460 1.00 73.20 H new ATOM 0 HA CYS A 21 0.028 -0.961 -9.256 1.00 74.04 H new ATOM 0 HB2 CYS A 21 1.231 0.981 -10.695 1.00 0.13 H new ATOM 0 HB3 CYS A 21 0.325 1.999 -9.594 1.00 0.13 H new ATOM 342 N THR A 22 -1.565 -0.076 -7.569 1.00 35.33 N ATOM 343 CA THR A 22 -2.603 0.308 -6.620 1.00 73.23 C ATOM 344 C THR A 22 -3.992 0.008 -7.173 1.00 62.53 C ATOM 345 O THR A 22 -4.538 0.780 -7.961 1.00 42.14 O ATOM 346 CB THR A 22 -2.516 1.805 -6.268 1.00 32.31 C ATOM 347 OG1 THR A 22 -1.232 2.320 -6.635 1.00 3.42 O ATOM 348 CG2 THR A 22 -2.751 2.025 -4.781 1.00 40.21 C ATOM 0 H THR A 22 -0.913 -0.778 -7.219 1.00 35.33 H new ATOM 0 HA THR A 22 -2.439 -0.280 -5.717 1.00 73.23 H new ATOM 0 HB THR A 22 -3.291 2.333 -6.824 1.00 32.31 H new ATOM 0 HG1 THR A 22 -1.185 3.273 -6.410 1.00 3.42 H new ATOM 0 HG21 THR A 22 -2.685 3.089 -4.556 1.00 40.21 H new ATOM 0 HG22 THR A 22 -3.741 1.658 -4.511 1.00 40.21 H new ATOM 0 HG23 THR A 22 -1.996 1.486 -4.210 1.00 40.21 H new TER 356 THR A 22