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+ 151:sc= 0.0158 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0061 X(o=-0.0061,f=0) USER MOD Single : A 18 MET CE :methyl -125:sc= -0.295 (180deg=-0.97) USER MOD Single : A 22 THR OG1 : rot -22:sc= 0.301 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 2.215 -1.413 -1.805 1.00 21.02 C ATOM 4 O ARG A 1 2.035 -2.396 -1.087 1.00 43.02 O ATOM 5 CB ARG A 1 3.485 0.590 -1.009 1.00 22.31 C ATOM 6 CG ARG A 1 3.765 1.834 -1.835 1.00 44.32 C ATOM 7 CD ARG A 1 5.131 2.420 -1.514 1.00 44.21 C ATOM 8 NE ARG A 1 5.091 3.293 -0.344 1.00 23.34 N ATOM 9 CZ ARG A 1 6.169 3.641 0.350 1.00 0.43 C ATOM 10 NH1 ARG A 1 7.365 3.194 -0.007 1.00 50.41 N ATOM 11 NH2 ARG A 1 6.052 4.439 1.404 1.00 13.30 N ATOM 0 H1 ARG A 1 1.646 0.786 0.603 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.318 0.114 -0.214 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.477 -0.900 0.499 1.00 0.00 H new ATOM 0 HA ARG A 1 1.561 0.617 -1.967 1.00 20.13 H new ATOM 0 HB2 ARG A 1 3.595 0.834 0.048 1.00 22.31 H new ATOM 0 HB3 ARG A 1 4.235 -0.166 -1.241 1.00 22.31 H new ATOM 0 HG2 ARG A 1 3.714 1.587 -2.895 1.00 44.32 H new ATOM 0 HG3 ARG A 1 2.994 2.580 -1.644 1.00 44.32 H new ATOM 0 HD2 ARG A 1 5.840 1.611 -1.339 1.00 44.21 H new ATOM 0 HD3 ARG A 1 5.495 2.982 -2.374 1.00 44.21 H new ATOM 0 HE ARG A 1 4.186 3.655 -0.043 1.00 23.34 H new ATOM 0 HH11 ARG A 1 7.460 2.581 -0.817 1.00 50.41 H new ATOM 0 HH12 ARG A 1 8.191 3.463 0.528 1.00 50.41 H new ATOM 0 HH21 ARG A 1 5.134 4.786 1.682 1.00 13.30 H new ATOM 0 HH22 ARG A 1 6.880 4.706 1.936 1.00 13.30 H new ATOM 25 N GLY A 2 2.522 -1.506 -3.095 1.00 72.03 N ATOM 26 CA GLY A 2 2.662 -2.802 -3.733 1.00 31.11 C ATOM 27 C GLY A 2 2.302 -2.766 -5.205 1.00 34.12 C ATOM 28 O GLY A 2 1.982 -1.708 -5.748 1.00 33.22 O ATOM 0 H GLY A 2 2.676 -0.707 -3.710 1.00 72.03 H new ATOM 0 HA2 GLY A 2 3.689 -3.149 -3.622 1.00 31.11 H new ATOM 0 HA3 GLY A 2 2.025 -3.525 -3.224 1.00 31.11 H new ATOM 32 N CYS A 3 2.355 -3.924 -5.854 1.00 34.42 N ATOM 33 CA CYS A 3 2.034 -4.022 -7.273 1.00 35.15 C ATOM 34 C CYS A 3 1.293 -5.322 -7.574 1.00 51.34 C ATOM 35 O CYS A 3 1.379 -6.288 -6.817 1.00 23.24 O ATOM 36 CB CYS A 3 3.310 -3.943 -8.112 1.00 51.44 C ATOM 37 SG CYS A 3 3.281 -2.642 -9.387 1.00 43.33 S ATOM 0 H CYS A 3 2.617 -4.809 -5.419 1.00 34.42 H new ATOM 0 HA CYS A 3 1.385 -3.186 -7.532 1.00 35.15 H new ATOM 0 HB2 CYS A 3 4.158 -3.769 -7.449 1.00 51.44 H new ATOM 0 HB3 CYS A 3 3.475 -4.906 -8.595 1.00 51.44 H new ATOM 42 N TYR A 4 0.566 -5.337 -8.686 1.00 32.00 N ATOM 43 CA TYR A 4 -0.192 -6.516 -9.088 1.00 23.35 C ATOM 44 C TYR A 4 -0.334 -6.582 -10.605 1.00 51.31 C ATOM 45 O TYR A 4 -0.218 -5.569 -11.296 1.00 71.25 O ATOM 46 CB TYR A 4 -1.575 -6.507 -8.434 1.00 42.33 C ATOM 47 CG TYR A 4 -1.531 -6.546 -6.923 1.00 51.24 C ATOM 48 CD1 TYR A 4 -1.328 -7.742 -6.246 1.00 12.34 C ATOM 49 CD2 TYR A 4 -1.694 -5.388 -6.174 1.00 3.53 C ATOM 50 CE1 TYR A 4 -1.288 -7.783 -4.865 1.00 52.43 C ATOM 51 CE2 TYR A 4 -1.654 -5.419 -4.793 1.00 43.42 C ATOM 52 CZ TYR A 4 -1.451 -6.618 -4.144 1.00 20.43 C ATOM 53 OH TYR A 4 -1.412 -6.654 -2.769 1.00 1.24 O ATOM 0 H TYR A 4 0.486 -4.546 -9.325 1.00 32.00 H new ATOM 0 HA TYR A 4 0.354 -7.398 -8.754 1.00 23.35 H new ATOM 0 HB2 TYR A 4 -2.111 -5.612 -8.750 1.00 42.33 H new ATOM 0 HB3 TYR A 4 -2.144 -7.364 -8.795 1.00 42.33 H new ATOM 0 HD1 TYR A 4 -1.199 -8.655 -6.808 1.00 12.34 H new ATOM 0 HD2 TYR A 4 -1.855 -4.447 -6.679 1.00 3.53 H new ATOM 0 HE1 TYR A 4 -1.130 -8.721 -4.354 1.00 52.43 H new ATOM 0 HE2 TYR A 4 -1.781 -4.509 -4.225 1.00 43.42 H new ATOM 0 HH TYR A 4 -1.542 -5.750 -2.414 1.00 1.24 H new ATOM 63 N THR A 5 -0.587 -7.782 -11.118 1.00 53.21 N ATOM 64 CA THR A 5 -0.745 -7.982 -12.553 1.00 55.20 C ATOM 65 C THR A 5 -2.201 -7.815 -12.974 1.00 41.23 C ATOM 66 O THR A 5 -3.115 -8.222 -12.257 1.00 51.41 O ATOM 67 CB THR A 5 -0.255 -9.377 -12.983 1.00 73.32 C ATOM 68 OG1 THR A 5 1.143 -9.513 -12.704 1.00 53.13 O ATOM 69 CG2 THR A 5 -0.506 -9.606 -14.466 1.00 52.41 C ATOM 0 H THR A 5 -0.687 -8.630 -10.561 1.00 53.21 H new ATOM 0 HA THR A 5 -0.137 -7.224 -13.047 1.00 55.20 H new ATOM 0 HB THR A 5 -0.812 -10.124 -12.417 1.00 73.32 H new ATOM 0 HG1 THR A 5 1.446 -10.403 -12.979 1.00 53.13 H new ATOM 0 HG21 THR A 5 -0.152 -10.598 -14.746 1.00 52.41 H new ATOM 0 HG22 THR A 5 -1.574 -9.531 -14.670 1.00 52.41 H new ATOM 0 HG23 THR A 5 0.028 -8.853 -15.046 1.00 52.41 H new ATOM 77 N ARG A 6 -2.409 -7.215 -14.142 1.00 11.44 N ATOM 78 CA ARG A 6 -3.755 -6.994 -14.658 1.00 5.41 C ATOM 79 C ARG A 6 -3.811 -7.259 -16.160 1.00 0.25 C ATOM 80 O ARG A 6 -2.829 -7.055 -16.874 1.00 71.32 O ATOM 81 CB ARG A 6 -4.208 -5.562 -14.365 1.00 24.24 C ATOM 82 CG ARG A 6 -4.957 -5.418 -13.050 1.00 54.14 C ATOM 83 CD ARG A 6 -5.368 -3.976 -12.799 1.00 14.40 C ATOM 84 NE ARG A 6 -6.536 -3.594 -13.588 1.00 54.32 N ATOM 85 CZ ARG A 6 -7.785 -3.889 -13.244 1.00 23.34 C ATOM 86 NH1 ARG A 6 -8.026 -4.566 -12.129 1.00 62.44 N ATOM 87 NH2 ARG A 6 -8.795 -3.507 -14.014 1.00 12.00 N ATOM 0 H ARG A 6 -1.663 -6.874 -14.748 1.00 11.44 H new ATOM 0 HA ARG A 6 -4.428 -7.690 -14.158 1.00 5.41 H new ATOM 0 HB2 ARG A 6 -3.335 -4.910 -14.350 1.00 24.24 H new ATOM 0 HB3 ARG A 6 -4.848 -5.219 -15.178 1.00 24.24 H new ATOM 0 HG2 ARG A 6 -5.843 -6.053 -13.063 1.00 54.14 H new ATOM 0 HG3 ARG A 6 -4.327 -5.766 -12.231 1.00 54.14 H new ATOM 0 HD2 ARG A 6 -5.586 -3.841 -11.740 1.00 14.40 H new ATOM 0 HD3 ARG A 6 -4.536 -3.315 -13.040 1.00 14.40 H new ATOM 0 HE ARG A 6 -6.385 -3.072 -14.451 1.00 54.32 H new ATOM 0 HH11 ARG A 6 -7.252 -4.861 -11.534 1.00 62.44 H new ATOM 0 HH12 ARG A 6 -8.986 -4.792 -11.867 1.00 62.44 H new ATOM 0 HH21 ARG A 6 -8.614 -2.986 -14.872 1.00 12.00 H new ATOM 0 HH22 ARG A 6 -9.753 -3.734 -13.748 1.00 12.00 H new ATOM 101 N CYS A 7 -4.966 -7.715 -16.632 1.00 15.35 N ATOM 102 CA CYS A 7 -5.152 -8.009 -18.047 1.00 60.12 C ATOM 103 C CYS A 7 -6.609 -7.816 -18.457 1.00 13.24 C ATOM 104 O CYS A 7 -7.515 -7.908 -17.628 1.00 22.51 O ATOM 105 CB CYS A 7 -4.710 -9.441 -18.354 1.00 34.51 C ATOM 106 SG CYS A 7 -3.434 -9.565 -19.648 1.00 21.23 S ATOM 0 H CYS A 7 -5.788 -7.889 -16.054 1.00 15.35 H new ATOM 0 HA CYS A 7 -4.537 -7.315 -18.620 1.00 60.12 H new ATOM 0 HB2 CYS A 7 -4.330 -9.896 -17.439 1.00 34.51 H new ATOM 0 HB3 CYS A 7 -5.581 -10.021 -18.661 1.00 34.51 H new ATOM 111 N TRP A 8 -6.827 -7.547 -19.739 1.00 22.21 N ATOM 112 CA TRP A 8 -8.174 -7.341 -20.259 1.00 21.14 C ATOM 113 C TRP A 8 -8.167 -7.282 -21.782 1.00 64.51 C ATOM 114 O TRP A 8 -7.212 -6.798 -22.390 1.00 70.14 O ATOM 115 CB TRP A 8 -8.771 -6.053 -19.689 1.00 62.12 C ATOM 116 CG TRP A 8 -8.240 -4.813 -20.343 1.00 14.02 C ATOM 117 CD1 TRP A 8 -8.908 -3.992 -21.206 1.00 51.01 C ATOM 118 CD2 TRP A 8 -6.931 -4.255 -20.187 1.00 31.10 C ATOM 119 NE1 TRP A 8 -8.093 -2.957 -21.596 1.00 64.24 N ATOM 120 CE2 TRP A 8 -6.875 -3.095 -20.984 1.00 61.35 C ATOM 121 CE3 TRP A 8 -5.802 -4.621 -19.450 1.00 3.10 C ATOM 122 CZ2 TRP A 8 -5.733 -2.302 -21.065 1.00 34.22 C ATOM 123 CZ3 TRP A 8 -4.669 -3.833 -19.531 1.00 54.10 C ATOM 124 CH2 TRP A 8 -4.642 -2.684 -20.333 1.00 31.12 C ATOM 0 H TRP A 8 -6.088 -7.466 -20.438 1.00 22.21 H new ATOM 0 HA TRP A 8 -8.789 -8.186 -19.950 1.00 21.14 H new ATOM 0 HB2 TRP A 8 -9.855 -6.081 -19.805 1.00 62.12 H new ATOM 0 HB3 TRP A 8 -8.566 -6.008 -18.619 1.00 62.12 H new ATOM 0 HD1 TRP A 8 -9.927 -4.135 -21.534 1.00 51.01 H new ATOM 0 HE1 TRP A 8 -8.353 -2.207 -22.237 1.00 64.24 H new ATOM 0 HE3 TRP A 8 -5.814 -5.504 -18.828 1.00 3.10 H new ATOM 0 HZ2 TRP A 8 -5.709 -1.417 -21.684 1.00 34.22 H new ATOM 0 HZ3 TRP A 8 -3.790 -4.107 -18.967 1.00 54.10 H new ATOM 0 HH2 TRP A 8 -3.742 -2.088 -20.374 1.00 31.12 H new ATOM 135 N LYS A 9 -9.237 -7.778 -22.394 1.00 64.41 N ATOM 136 CA LYS A 9 -9.355 -7.781 -23.847 1.00 64.34 C ATOM 137 C LYS A 9 -9.511 -6.362 -24.383 1.00 41.14 C ATOM 138 O LYS A 9 -10.313 -5.580 -23.873 1.00 51.32 O ATOM 139 CB LYS A 9 -10.548 -8.636 -24.281 1.00 41.10 C ATOM 140 CG LYS A 9 -11.894 -8.006 -23.965 1.00 24.51 C ATOM 141 CD LYS A 9 -13.024 -9.013 -24.094 1.00 73.33 C ATOM 142 CE LYS A 9 -13.326 -9.328 -25.551 1.00 70.34 C ATOM 143 NZ LYS A 9 -14.490 -10.247 -25.691 1.00 2.12 N ATOM 0 H LYS A 9 -10.035 -8.183 -21.906 1.00 64.41 H new ATOM 0 HA LYS A 9 -8.441 -8.208 -24.260 1.00 64.34 H new ATOM 0 HB2 LYS A 9 -10.484 -8.817 -25.354 1.00 41.10 H new ATOM 0 HB3 LYS A 9 -10.486 -9.607 -23.790 1.00 41.10 H new ATOM 0 HG2 LYS A 9 -11.879 -7.602 -22.953 1.00 24.51 H new ATOM 0 HG3 LYS A 9 -12.072 -7.169 -24.640 1.00 24.51 H new ATOM 0 HD2 LYS A 9 -12.757 -9.931 -23.570 1.00 73.33 H new ATOM 0 HD3 LYS A 9 -13.919 -8.620 -23.612 1.00 73.33 H new ATOM 0 HE2 LYS A 9 -13.528 -8.401 -26.088 1.00 70.34 H new ATOM 0 HE3 LYS A 9 -12.449 -9.780 -26.014 1.00 70.34 H new ATOM 0 HZ1 LYS A 9 -14.663 -10.437 -26.699 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -14.287 -11.141 -25.200 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -15.333 -9.805 -25.272 1.00 2.12 H new ATOM 157 N VAL A 10 -8.740 -6.036 -25.416 1.00 52.13 N ATOM 158 CA VAL A 10 -8.795 -4.711 -26.023 1.00 72.31 C ATOM 159 C VAL A 10 -8.927 -4.806 -27.539 1.00 31.40 C ATOM 160 O VAL A 10 -8.554 -5.811 -28.143 1.00 74.13 O ATOM 161 CB VAL A 10 -7.543 -3.884 -25.679 1.00 4.33 C ATOM 162 CG1 VAL A 10 -7.787 -2.407 -25.950 1.00 20.02 C ATOM 163 CG2 VAL A 10 -7.138 -4.108 -24.230 1.00 20.43 C ATOM 0 H VAL A 10 -8.070 -6.671 -25.850 1.00 52.13 H new ATOM 0 HA VAL A 10 -9.674 -4.212 -25.615 1.00 72.31 H new ATOM 0 HB VAL A 10 -6.724 -4.216 -26.317 1.00 4.33 H new ATOM 0 HG11 VAL A 10 -6.891 -1.838 -25.701 1.00 20.02 H new ATOM 0 HG12 VAL A 10 -8.025 -2.265 -27.004 1.00 20.02 H new ATOM 0 HG13 VAL A 10 -8.620 -2.058 -25.339 1.00 20.02 H new ATOM 0 HG21 VAL A 10 -6.251 -3.516 -24.004 1.00 20.43 H new ATOM 0 HG22 VAL A 10 -7.954 -3.805 -23.573 1.00 20.43 H new ATOM 0 HG23 VAL A 10 -6.919 -5.164 -24.073 1.00 20.43 H new ATOM 173 N GLY A 11 -9.460 -3.752 -28.149 1.00 13.24 N ATOM 174 CA GLY A 11 -9.632 -3.736 -29.590 1.00 22.24 C ATOM 175 C GLY A 11 -10.305 -4.992 -30.107 1.00 22.10 C ATOM 176 O GLY A 11 -11.016 -5.673 -29.368 1.00 4.04 O ATOM 0 H GLY A 11 -9.776 -2.908 -27.671 1.00 13.24 H new ATOM 0 HA2 GLY A 11 -10.226 -2.867 -29.872 1.00 22.24 H new ATOM 0 HA3 GLY A 11 -8.659 -3.626 -30.068 1.00 22.24 H new ATOM 180 N ARG A 12 -10.082 -5.299 -31.381 1.00 11.13 N ATOM 181 CA ARG A 12 -10.675 -6.480 -31.997 1.00 1.20 C ATOM 182 C ARG A 12 -9.613 -7.313 -32.708 1.00 63.20 C ATOM 183 O ARG A 12 -9.835 -7.809 -33.812 1.00 1.12 O ATOM 184 CB ARG A 12 -11.766 -6.071 -32.989 1.00 4.34 C ATOM 185 CG ARG A 12 -12.707 -7.205 -33.361 1.00 2.43 C ATOM 186 CD ARG A 12 -13.893 -7.278 -32.412 1.00 21.31 C ATOM 187 NE ARG A 12 -14.885 -8.256 -32.850 1.00 62.44 N ATOM 188 CZ ARG A 12 -16.101 -8.356 -32.325 1.00 41.13 C ATOM 189 NH1 ARG A 12 -16.473 -7.541 -31.348 1.00 53.11 N ATOM 190 NH2 ARG A 12 -16.947 -9.272 -32.778 1.00 54.21 N ATOM 0 H ARG A 12 -9.495 -4.747 -32.006 1.00 11.13 H new ATOM 0 HA ARG A 12 -11.120 -7.086 -31.208 1.00 1.20 H new ATOM 0 HB2 ARG A 12 -12.347 -5.254 -32.561 1.00 4.34 H new ATOM 0 HB3 ARG A 12 -11.296 -5.688 -33.895 1.00 4.34 H new ATOM 0 HG2 ARG A 12 -13.064 -7.063 -34.381 1.00 2.43 H new ATOM 0 HG3 ARG A 12 -12.165 -8.150 -33.341 1.00 2.43 H new ATOM 0 HD2 ARG A 12 -13.543 -7.539 -31.413 1.00 21.31 H new ATOM 0 HD3 ARG A 12 -14.360 -6.296 -32.339 1.00 21.31 H new ATOM 0 HE ARG A 12 -14.630 -8.898 -33.601 1.00 62.44 H new ATOM 0 HH11 ARG A 12 -15.825 -6.835 -30.998 1.00 53.11 H new ATOM 0 HH12 ARG A 12 -17.407 -7.620 -30.946 1.00 53.11 H new ATOM 0 HH21 ARG A 12 -16.664 -9.900 -33.530 1.00 54.21 H new ATOM 0 HH22 ARG A 12 -17.881 -9.348 -32.374 1.00 54.21 H new ATOM 204 N ASN A 13 -8.458 -7.462 -32.067 1.00 61.12 N ATOM 205 CA ASN A 13 -7.361 -8.234 -32.639 1.00 24.32 C ATOM 206 C ASN A 13 -6.302 -8.539 -31.583 1.00 41.43 C ATOM 207 O ASN A 13 -5.117 -8.277 -31.784 1.00 43.22 O ATOM 208 CB ASN A 13 -6.729 -7.474 -33.807 1.00 22.32 C ATOM 209 CG ASN A 13 -6.088 -8.402 -34.821 1.00 51.11 C ATOM 210 OD1 ASN A 13 -4.864 -8.466 -34.933 1.00 62.45 O ATOM 211 ND2 ASN A 13 -6.915 -9.126 -35.566 1.00 15.20 N ATOM 0 H ASN A 13 -8.258 -7.059 -31.152 1.00 61.12 H new ATOM 0 HA ASN A 13 -7.766 -9.177 -33.005 1.00 24.32 H new ATOM 0 HB2 ASN A 13 -7.492 -6.872 -34.301 1.00 22.32 H new ATOM 0 HB3 ASN A 13 -5.977 -6.784 -33.424 1.00 22.32 H new ATOM 0 HD21 ASN A 13 -6.542 -9.768 -36.266 1.00 15.20 H new ATOM 0 HD22 ASN A 13 -7.923 -9.041 -35.439 1.00 15.20 H new ATOM 218 N GLY A 14 -6.739 -9.094 -30.457 1.00 71.31 N ATOM 219 CA GLY A 14 -5.817 -9.426 -29.387 1.00 2.22 C ATOM 220 C GLY A 14 -6.198 -8.777 -28.071 1.00 52.31 C ATOM 221 O GLY A 14 -7.251 -8.148 -27.964 1.00 33.34 O ATOM 0 H GLY A 14 -7.715 -9.320 -30.267 1.00 71.31 H new ATOM 0 HA2 GLY A 14 -5.787 -10.508 -29.260 1.00 2.22 H new ATOM 0 HA3 GLY A 14 -4.812 -9.110 -29.667 1.00 2.22 H new ATOM 225 N ARG A 15 -5.341 -8.930 -27.067 1.00 40.12 N ATOM 226 CA ARG A 15 -5.595 -8.356 -25.751 1.00 72.12 C ATOM 227 C ARG A 15 -4.395 -7.546 -25.270 1.00 51.55 C ATOM 228 O ARG A 15 -3.380 -7.451 -25.961 1.00 10.35 O ATOM 229 CB ARG A 15 -5.915 -9.461 -24.743 1.00 21.13 C ATOM 230 CG ARG A 15 -7.141 -10.282 -25.107 1.00 62.32 C ATOM 231 CD ARG A 15 -6.759 -11.683 -25.561 1.00 4.52 C ATOM 232 NE ARG A 15 -7.857 -12.631 -25.394 1.00 41.34 N ATOM 233 CZ ARG A 15 -7.750 -13.931 -25.645 1.00 42.32 C ATOM 234 NH1 ARG A 15 -6.600 -14.435 -26.071 1.00 42.52 N ATOM 235 NH2 ARG A 15 -8.794 -14.730 -25.470 1.00 15.25 N ATOM 0 H ARG A 15 -4.465 -9.447 -27.140 1.00 40.12 H new ATOM 0 HA ARG A 15 -6.453 -7.688 -25.833 1.00 72.12 H new ATOM 0 HB2 ARG A 15 -5.055 -10.125 -24.660 1.00 21.13 H new ATOM 0 HB3 ARG A 15 -6.067 -9.012 -23.761 1.00 21.13 H new ATOM 0 HG2 ARG A 15 -7.806 -10.346 -24.246 1.00 62.32 H new ATOM 0 HG3 ARG A 15 -7.694 -9.779 -25.900 1.00 62.32 H new ATOM 0 HD2 ARG A 15 -6.460 -11.656 -26.609 1.00 4.52 H new ATOM 0 HD3 ARG A 15 -5.895 -12.025 -24.992 1.00 4.52 H new ATOM 0 HE ARG A 15 -8.755 -12.276 -25.067 1.00 41.34 H new ATOM 0 HH11 ARG A 15 -5.795 -13.824 -26.207 1.00 42.52 H new ATOM 0 HH12 ARG A 15 -6.521 -15.434 -26.263 1.00 42.52 H new ATOM 0 HH21 ARG A 15 -9.681 -14.346 -25.142 1.00 15.25 H new ATOM 0 HH22 ARG A 15 -8.710 -15.728 -25.663 1.00 15.25 H new ATOM 249 N VAL A 16 -4.519 -6.962 -24.083 1.00 12.14 N ATOM 250 CA VAL A 16 -3.445 -6.160 -23.509 1.00 12.10 C ATOM 251 C VAL A 16 -3.316 -6.406 -22.010 1.00 13.41 C ATOM 252 O VAL A 16 -4.314 -6.591 -21.312 1.00 2.21 O ATOM 253 CB VAL A 16 -3.675 -4.657 -23.754 1.00 10.32 C ATOM 254 CG1 VAL A 16 -2.720 -3.826 -22.911 1.00 3.03 C ATOM 255 CG2 VAL A 16 -3.519 -4.328 -25.231 1.00 31.01 C ATOM 0 H VAL A 16 -5.353 -7.029 -23.500 1.00 12.14 H new ATOM 0 HA VAL A 16 -2.523 -6.464 -24.004 1.00 12.10 H new ATOM 0 HB VAL A 16 -4.694 -4.410 -23.456 1.00 10.32 H new ATOM 0 HG11 VAL A 16 -2.897 -2.767 -23.098 1.00 3.03 H new ATOM 0 HG12 VAL A 16 -2.885 -4.041 -21.855 1.00 3.03 H new ATOM 0 HG13 VAL A 16 -1.692 -4.074 -23.175 1.00 3.03 H new ATOM 0 HG21 VAL A 16 -3.685 -3.262 -25.386 1.00 31.01 H new ATOM 0 HG22 VAL A 16 -2.513 -4.590 -25.558 1.00 31.01 H new ATOM 0 HG23 VAL A 16 -4.248 -4.896 -25.809 1.00 31.01 H new ATOM 265 N CYS A 17 -2.081 -6.406 -21.520 1.00 12.50 N ATOM 266 CA CYS A 17 -1.820 -6.628 -20.103 1.00 60.31 C ATOM 267 C CYS A 17 -1.156 -5.407 -19.474 1.00 24.01 C ATOM 268 O CYS A 17 -0.238 -4.822 -20.049 1.00 12.24 O ATOM 269 CB CYS A 17 -0.932 -7.860 -19.914 1.00 42.42 C ATOM 270 SG CYS A 17 -1.657 -9.142 -18.842 1.00 42.05 S ATOM 0 H CYS A 17 -1.245 -6.255 -22.084 1.00 12.50 H new ATOM 0 HA CYS A 17 -2.775 -6.797 -19.605 1.00 60.31 H new ATOM 0 HB2 CYS A 17 -0.720 -8.295 -20.891 1.00 42.42 H new ATOM 0 HB3 CYS A 17 0.022 -7.545 -19.492 1.00 42.42 H new ATOM 275 N MET A 18 -1.626 -5.029 -18.290 1.00 1.22 N ATOM 276 CA MET A 18 -1.077 -3.878 -17.582 1.00 24.42 C ATOM 277 C MET A 18 -0.697 -4.250 -16.152 1.00 30.40 C ATOM 278 O MET A 18 -1.333 -5.103 -15.533 1.00 73.50 O ATOM 279 CB MET A 18 -2.086 -2.729 -17.571 1.00 75.22 C ATOM 280 CG MET A 18 -3.287 -2.983 -16.674 1.00 24.24 C ATOM 281 SD MET A 18 -4.549 -1.704 -16.823 1.00 62.31 S ATOM 282 CE MET A 18 -4.560 -1.043 -15.158 1.00 61.25 C ATOM 0 H MET A 18 -2.385 -5.502 -17.801 1.00 1.22 H new ATOM 0 HA MET A 18 -0.177 -3.556 -18.107 1.00 24.42 H new ATOM 0 HB2 MET A 18 -1.584 -1.819 -17.243 1.00 75.22 H new ATOM 0 HB3 MET A 18 -2.434 -2.552 -18.589 1.00 75.22 H new ATOM 0 HG2 MET A 18 -3.724 -3.950 -16.924 1.00 24.24 H new ATOM 0 HG3 MET A 18 -2.955 -3.041 -15.637 1.00 24.24 H new ATOM 0 HE1 MET A 18 -5.573 -1.083 -14.757 1.00 61.25 H new ATOM 0 HE2 MET A 18 -3.897 -1.635 -14.527 1.00 61.25 H new ATOM 0 HE3 MET A 18 -4.217 -0.008 -15.175 1.00 61.25 H new ATOM 292 N ARG A 19 0.343 -3.606 -15.634 1.00 1.33 N ATOM 293 CA ARG A 19 0.808 -3.871 -14.277 1.00 53.54 C ATOM 294 C ARG A 19 0.464 -2.710 -13.348 1.00 55.15 C ATOM 295 O ARG A 19 1.238 -1.764 -13.207 1.00 10.52 O ATOM 296 CB ARG A 19 2.318 -4.112 -14.271 1.00 63.10 C ATOM 297 CG ARG A 19 3.105 -3.072 -15.052 1.00 12.12 C ATOM 298 CD ARG A 19 4.451 -2.789 -14.403 1.00 54.50 C ATOM 299 NE ARG A 19 5.409 -2.229 -15.353 1.00 30.25 N ATOM 300 CZ ARG A 19 6.533 -1.620 -14.990 1.00 75.21 C ATOM 301 NH1 ARG A 19 6.837 -1.493 -13.706 1.00 21.21 N ATOM 302 NH2 ARG A 19 7.354 -1.137 -15.913 1.00 63.21 N ATOM 0 H ARG A 19 0.880 -2.897 -16.133 1.00 1.33 H new ATOM 0 HA ARG A 19 0.302 -4.766 -13.915 1.00 53.54 H new ATOM 0 HB2 ARG A 19 2.671 -4.123 -13.240 1.00 63.10 H new ATOM 0 HB3 ARG A 19 2.521 -5.098 -14.689 1.00 63.10 H new ATOM 0 HG2 ARG A 19 3.258 -3.421 -16.073 1.00 12.12 H new ATOM 0 HG3 ARG A 19 2.529 -2.149 -15.114 1.00 12.12 H new ATOM 0 HD2 ARG A 19 4.315 -2.095 -13.574 1.00 54.50 H new ATOM 0 HD3 ARG A 19 4.853 -3.712 -13.984 1.00 54.50 H new ATOM 0 HE ARG A 19 5.204 -2.310 -16.349 1.00 30.25 H new ATOM 0 HH11 ARG A 19 6.208 -1.863 -12.994 1.00 21.21 H new ATOM 0 HH12 ARG A 19 7.700 -1.025 -13.430 1.00 21.21 H new ATOM 0 HH21 ARG A 19 7.123 -1.233 -16.902 1.00 63.21 H new ATOM 0 HH22 ARG A 19 8.217 -0.670 -15.634 1.00 63.21 H new ATOM 316 N VAL A 20 -0.704 -2.790 -12.718 1.00 0.42 N ATOM 317 CA VAL A 20 -1.151 -1.747 -11.802 1.00 41.21 C ATOM 318 C VAL A 20 -0.343 -1.767 -10.510 1.00 3.04 C ATOM 319 O VAL A 20 0.025 -2.831 -10.011 1.00 33.13 O ATOM 320 CB VAL A 20 -2.645 -1.901 -11.463 1.00 14.34 C ATOM 321 CG1 VAL A 20 -2.881 -3.166 -10.651 1.00 53.53 C ATOM 322 CG2 VAL A 20 -3.150 -0.676 -10.715 1.00 54.10 C ATOM 0 H VAL A 20 -1.357 -3.566 -12.825 1.00 0.42 H new ATOM 0 HA VAL A 20 -0.997 -0.794 -12.308 1.00 41.21 H new ATOM 0 HB VAL A 20 -3.204 -1.986 -12.395 1.00 14.34 H new ATOM 0 HG11 VAL A 20 -3.942 -3.258 -10.421 1.00 53.53 H new ATOM 0 HG12 VAL A 20 -2.558 -4.033 -11.227 1.00 53.53 H new ATOM 0 HG13 VAL A 20 -2.312 -3.114 -9.723 1.00 53.53 H new ATOM 0 HG21 VAL A 20 -4.208 -0.802 -10.483 1.00 54.10 H new ATOM 0 HG22 VAL A 20 -2.587 -0.557 -9.789 1.00 54.10 H new ATOM 0 HG23 VAL A 20 -3.017 0.210 -11.336 1.00 54.10 H new ATOM 332 N CYS A 21 -0.069 -0.583 -9.971 1.00 20.50 N ATOM 333 CA CYS A 21 0.696 -0.463 -8.736 1.00 30.53 C ATOM 334 C CYS A 21 -0.027 0.431 -7.733 1.00 33.43 C ATOM 335 O CYS A 21 -0.405 1.559 -8.049 1.00 0.43 O ATOM 336 CB CYS A 21 2.088 0.100 -9.026 1.00 65.13 C ATOM 337 SG CYS A 21 3.452 -0.912 -8.368 1.00 24.42 S ATOM 0 H CYS A 21 -0.366 0.307 -10.371 1.00 20.50 H new ATOM 0 HA CYS A 21 0.797 -1.458 -8.303 1.00 30.53 H new ATOM 0 HB2 CYS A 21 2.211 0.199 -10.105 1.00 65.13 H new ATOM 0 HB3 CYS A 21 2.158 1.103 -8.604 1.00 65.13 H new ATOM 342 N THR A 22 -0.217 -0.082 -6.521 1.00 12.13 N ATOM 343 CA THR A 22 -0.895 0.668 -5.471 1.00 54.23 C ATOM 344 C THR A 22 -0.456 0.200 -4.089 1.00 32.51 C ATOM 345 O THR A 22 -0.721 0.861 -3.085 1.00 33.14 O ATOM 346 CB THR A 22 -2.426 0.534 -5.584 1.00 42.12 C ATOM 347 OG1 THR A 22 -3.062 1.295 -4.552 1.00 2.34 O ATOM 348 CG2 THR A 22 -2.850 -0.923 -5.482 1.00 32.23 C ATOM 0 H THR A 22 0.089 -1.014 -6.243 1.00 12.13 H new ATOM 0 HA THR A 22 -0.618 1.714 -5.601 1.00 54.23 H new ATOM 0 HB THR A 22 -2.732 0.918 -6.557 1.00 42.12 H new ATOM 0 HG1 THR A 22 -2.430 1.443 -3.818 1.00 2.34 H new ATOM 0 HG21 THR A 22 -3.935 -0.993 -5.564 1.00 32.23 H new ATOM 0 HG22 THR A 22 -2.387 -1.494 -6.287 1.00 32.23 H new ATOM 0 HG23 THR A 22 -2.532 -1.328 -4.521 1.00 32.23 H new TER 356 THR A 22