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+ -118:sc= 0.0838 (180deg=-0.32) 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= -0.695 X(o=-0.69,f=-0.92) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 51:sc= 0.0471 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.632 4.529 -14.532 1.00 2.43 N ATOM 2 CA ARG A 1 -0.015 3.515 -13.686 1.00 21.12 C ATOM 3 C ARG A 1 -1.024 2.434 -13.309 1.00 41.01 C ATOM 4 O ARG A 1 -2.225 2.588 -13.528 1.00 63.24 O ATOM 5 CB ARG A 1 0.559 4.155 -12.420 1.00 53.35 C ATOM 6 CG ARG A 1 -0.503 4.701 -11.479 1.00 64.02 C ATOM 7 CD ARG A 1 0.032 5.855 -10.646 1.00 22.14 C ATOM 8 NE ARG A 1 0.250 5.470 -9.254 1.00 22.32 N ATOM 9 CZ ARG A 1 -0.732 5.291 -8.378 1.00 55.50 C ATOM 10 NH1 ARG A 1 -1.994 5.462 -8.748 1.00 51.53 N ATOM 11 NH2 ARG A 1 -0.454 4.941 -7.129 1.00 31.01 N ATOM 0 H1 ARG A 1 -0.157 4.545 -15.457 1.00 2.43 H new ATOM 0 H2 ARG A 1 -1.639 4.306 -14.663 1.00 2.43 H new ATOM 0 H3 ARG A 1 -0.540 5.461 -14.080 1.00 2.43 H new ATOM 0 HA ARG A 1 0.795 3.052 -14.250 1.00 21.12 H new ATOM 0 HB2 ARG A 1 1.158 3.415 -11.889 1.00 53.35 H new ATOM 0 HB3 ARG A 1 1.231 4.964 -12.705 1.00 53.35 H new ATOM 0 HG2 ARG A 1 -1.365 5.036 -12.056 1.00 64.02 H new ATOM 0 HG3 ARG A 1 -0.851 3.905 -10.820 1.00 64.02 H new ATOM 0 HD2 ARG A 1 0.969 6.208 -11.076 1.00 22.14 H new ATOM 0 HD3 ARG A 1 -0.671 6.687 -10.686 1.00 22.14 H new ATOM 0 HE ARG A 1 1.210 5.331 -8.937 1.00 22.32 H new ATOM 0 HH11 ARG A 1 -2.212 5.732 -9.707 1.00 51.53 H new ATOM 0 HH12 ARG A 1 -2.746 5.324 -8.073 1.00 51.53 H new ATOM 0 HH21 ARG A 1 0.515 4.809 -6.840 1.00 31.01 H new ATOM 0 HH22 ARG A 1 -1.210 4.804 -6.458 1.00 31.01 H new ATOM 25 N GLY A 2 -0.527 1.339 -12.741 1.00 2.40 N ATOM 26 CA GLY A 2 -1.398 0.249 -12.344 1.00 30.13 C ATOM 27 C GLY A 2 -0.944 -0.417 -11.060 1.00 34.41 C ATOM 28 O GLY A 2 0.036 0.004 -10.446 1.00 11.35 O ATOM 0 H GLY A 2 0.463 1.188 -12.549 1.00 2.40 H new ATOM 0 HA2 GLY A 2 -2.412 0.627 -12.215 1.00 30.13 H new ATOM 0 HA3 GLY A 2 -1.433 -0.493 -13.142 1.00 30.13 H new ATOM 32 N CYS A 3 -1.659 -1.460 -10.652 1.00 35.32 N ATOM 33 CA CYS A 3 -1.327 -2.186 -9.432 1.00 11.44 C ATOM 34 C CYS A 3 -1.862 -3.614 -9.485 1.00 44.11 C ATOM 35 O CYS A 3 -2.839 -3.897 -10.178 1.00 14.40 O ATOM 36 CB CYS A 3 -1.898 -1.461 -8.211 1.00 73.01 C ATOM 37 SG CYS A 3 -0.635 -0.867 -7.040 1.00 71.44 S ATOM 0 H CYS A 3 -2.473 -1.822 -11.149 1.00 35.32 H new ATOM 0 HA CYS A 3 -0.241 -2.227 -9.348 1.00 11.44 H new ATOM 0 HB2 CYS A 3 -2.491 -0.612 -8.551 1.00 73.01 H new ATOM 0 HB3 CYS A 3 -2.576 -2.134 -7.687 1.00 73.01 H new ATOM 42 N TYR A 4 -1.214 -4.510 -8.749 1.00 3.10 N ATOM 43 CA TYR A 4 -1.622 -5.909 -8.714 1.00 22.23 C ATOM 44 C TYR A 4 -1.482 -6.552 -10.090 1.00 64.41 C ATOM 45 O TYR A 4 -1.465 -5.865 -11.112 1.00 30.12 O ATOM 46 CB TYR A 4 -3.067 -6.029 -8.227 1.00 51.45 C ATOM 47 CG TYR A 4 -3.325 -5.321 -6.916 1.00 72.52 C ATOM 48 CD1 TYR A 4 -2.398 -5.372 -5.883 1.00 33.15 C ATOM 49 CD2 TYR A 4 -4.496 -4.602 -6.711 1.00 50.35 C ATOM 50 CE1 TYR A 4 -2.631 -4.728 -4.683 1.00 25.23 C ATOM 51 CE2 TYR A 4 -4.736 -3.953 -5.515 1.00 70.34 C ATOM 52 CZ TYR A 4 -3.801 -4.020 -4.504 1.00 4.00 C ATOM 53 OH TYR A 4 -4.035 -3.376 -3.311 1.00 1.13 O ATOM 0 H TYR A 4 -0.404 -4.292 -8.169 1.00 3.10 H new ATOM 0 HA TYR A 4 -0.967 -6.435 -8.019 1.00 22.23 H new ATOM 0 HB2 TYR A 4 -3.733 -5.621 -8.988 1.00 51.45 H new ATOM 0 HB3 TYR A 4 -3.318 -7.084 -8.116 1.00 51.45 H new ATOM 0 HD1 TYR A 4 -1.480 -5.924 -6.020 1.00 33.15 H new ATOM 0 HD2 TYR A 4 -5.231 -4.549 -7.500 1.00 50.35 H new ATOM 0 HE1 TYR A 4 -1.901 -4.779 -3.889 1.00 25.23 H new ATOM 0 HE2 TYR A 4 -5.651 -3.397 -5.373 1.00 70.34 H new ATOM 0 HH TYR A 4 -4.903 -2.923 -3.349 1.00 1.13 H new ATOM 63 N THR A 5 -1.381 -7.878 -10.109 1.00 54.02 N ATOM 64 CA THR A 5 -1.242 -8.616 -11.358 1.00 52.12 C ATOM 65 C THR A 5 -2.600 -9.063 -11.887 1.00 53.32 C ATOM 66 O THR A 5 -3.198 -10.007 -11.371 1.00 12.34 O ATOM 67 CB THR A 5 -0.340 -9.852 -11.183 1.00 33.33 C ATOM 68 OG1 THR A 5 0.978 -9.447 -10.797 1.00 54.51 O ATOM 69 CG2 THR A 5 -0.272 -10.659 -12.470 1.00 64.25 C ATOM 0 H THR A 5 -1.393 -8.462 -9.273 1.00 54.02 H new ATOM 0 HA THR A 5 -0.781 -7.938 -12.076 1.00 52.12 H new ATOM 0 HB THR A 5 -0.769 -10.479 -10.402 1.00 33.33 H new ATOM 0 HG1 THR A 5 1.544 -10.239 -10.686 1.00 54.51 H new ATOM 0 HG21 THR A 5 0.371 -11.527 -12.322 1.00 64.25 H new ATOM 0 HG22 THR A 5 -1.273 -10.992 -12.744 1.00 64.25 H new ATOM 0 HG23 THR A 5 0.135 -10.038 -13.268 1.00 64.25 H new ATOM 77 N ARG A 6 -3.082 -8.379 -12.920 1.00 63.12 N ATOM 78 CA ARG A 6 -4.370 -8.706 -13.519 1.00 13.12 C ATOM 79 C ARG A 6 -4.372 -8.389 -15.011 1.00 54.14 C ATOM 80 O ARG A 6 -3.753 -7.420 -15.452 1.00 70.33 O ATOM 81 CB ARG A 6 -5.491 -7.934 -12.821 1.00 14.40 C ATOM 82 CG ARG A 6 -6.023 -8.624 -11.576 1.00 21.04 C ATOM 83 CD ARG A 6 -6.919 -7.700 -10.766 1.00 3.14 C ATOM 84 NE ARG A 6 -8.324 -7.832 -11.141 1.00 62.21 N ATOM 85 CZ ARG A 6 -9.299 -7.104 -10.608 1.00 23.33 C ATOM 86 NH1 ARG A 6 -9.022 -6.197 -9.681 1.00 72.21 N ATOM 87 NH2 ARG A 6 -10.553 -7.283 -11.002 1.00 11.15 N ATOM 0 H ARG A 6 -2.600 -7.595 -13.359 1.00 63.12 H new ATOM 0 HA ARG A 6 -4.541 -9.775 -13.392 1.00 13.12 H new ATOM 0 HB2 ARG A 6 -5.124 -6.944 -12.549 1.00 14.40 H new ATOM 0 HB3 ARG A 6 -6.312 -7.787 -13.523 1.00 14.40 H new ATOM 0 HG2 ARG A 6 -6.582 -9.515 -11.863 1.00 21.04 H new ATOM 0 HG3 ARG A 6 -5.189 -8.957 -10.959 1.00 21.04 H new ATOM 0 HD2 ARG A 6 -6.805 -7.923 -9.705 1.00 3.14 H new ATOM 0 HD3 ARG A 6 -6.601 -6.668 -10.911 1.00 3.14 H new ATOM 0 HE ARG A 6 -8.570 -8.521 -11.851 1.00 62.21 H new ATOM 0 HH11 ARG A 6 -8.059 -6.057 -9.376 1.00 72.21 H new ATOM 0 HH12 ARG A 6 -9.772 -5.639 -9.273 1.00 72.21 H new ATOM 0 HH21 ARG A 6 -10.769 -7.980 -11.715 1.00 11.15 H new ATOM 0 HH22 ARG A 6 -11.301 -6.724 -10.592 1.00 11.15 H new ATOM 101 N CYS A 7 -5.072 -9.212 -15.785 1.00 35.12 N ATOM 102 CA CYS A 7 -5.155 -9.021 -17.228 1.00 32.43 C ATOM 103 C CYS A 7 -6.579 -9.252 -17.726 1.00 62.32 C ATOM 104 O CYS A 7 -7.275 -10.151 -17.254 1.00 24.23 O ATOM 105 CB CYS A 7 -4.192 -9.970 -17.945 1.00 0.34 C ATOM 106 SG CYS A 7 -2.548 -10.087 -17.168 1.00 13.11 S ATOM 0 H CYS A 7 -5.590 -10.018 -15.436 1.00 35.12 H new ATOM 0 HA CYS A 7 -4.873 -7.992 -17.450 1.00 32.43 H new ATOM 0 HB2 CYS A 7 -4.637 -10.964 -17.980 1.00 0.34 H new ATOM 0 HB3 CYS A 7 -4.072 -9.638 -18.976 1.00 0.34 H new ATOM 111 N TRP A 8 -7.004 -8.435 -18.683 1.00 32.22 N ATOM 112 CA TRP A 8 -8.345 -8.550 -19.246 1.00 22.32 C ATOM 113 C TRP A 8 -8.359 -8.124 -20.710 1.00 22.43 C ATOM 114 O TRP A 8 -7.448 -7.440 -21.177 1.00 21.14 O ATOM 115 CB TRP A 8 -9.331 -7.699 -18.445 1.00 34.32 C ATOM 116 CG TRP A 8 -8.869 -6.288 -18.241 1.00 35.12 C ATOM 117 CD1 TRP A 8 -9.256 -5.188 -18.953 1.00 22.45 C ATOM 118 CD2 TRP A 8 -7.933 -5.826 -17.261 1.00 72.12 C ATOM 119 NE1 TRP A 8 -8.616 -4.070 -18.474 1.00 62.43 N ATOM 120 CE2 TRP A 8 -7.800 -4.435 -17.436 1.00 43.32 C ATOM 121 CE3 TRP A 8 -7.196 -6.452 -16.252 1.00 52.41 C ATOM 122 CZ2 TRP A 8 -6.959 -3.662 -16.640 1.00 44.11 C ATOM 123 CZ3 TRP A 8 -6.362 -5.683 -15.463 1.00 24.20 C ATOM 124 CH2 TRP A 8 -6.249 -4.300 -15.660 1.00 22.53 C ATOM 0 H TRP A 8 -6.440 -7.686 -19.085 1.00 32.22 H new ATOM 0 HA TRP A 8 -8.648 -9.595 -19.188 1.00 22.32 H new ATOM 0 HB2 TRP A 8 -10.292 -7.688 -18.959 1.00 34.32 H new ATOM 0 HB3 TRP A 8 -9.495 -8.164 -17.473 1.00 34.32 H new ATOM 0 HD1 TRP A 8 -9.961 -5.196 -19.771 1.00 22.45 H new ATOM 0 HE1 TRP A 8 -8.730 -3.122 -18.833 1.00 62.43 H new ATOM 0 HE3 TRP A 8 -7.277 -7.517 -16.092 1.00 52.41 H new ATOM 0 HZ2 TRP A 8 -6.870 -2.596 -16.791 1.00 44.11 H new ATOM 0 HZ3 TRP A 8 -5.787 -6.156 -14.681 1.00 24.20 H new ATOM 0 HH2 TRP A 8 -5.589 -3.727 -15.026 1.00 22.53 H new ATOM 135 N LYS A 9 -9.398 -8.533 -21.430 1.00 43.24 N ATOM 136 CA LYS A 9 -9.532 -8.192 -22.842 1.00 24.42 C ATOM 137 C LYS A 9 -10.225 -6.845 -23.013 1.00 15.20 C ATOM 138 O LYS A 9 -11.439 -6.781 -23.212 1.00 3.35 O ATOM 139 CB LYS A 9 -10.318 -9.280 -23.578 1.00 2.15 C ATOM 140 CG LYS A 9 -10.512 -8.994 -25.057 1.00 33.54 C ATOM 141 CD LYS A 9 -11.942 -9.266 -25.494 1.00 20.43 C ATOM 142 CE LYS A 9 -12.158 -10.738 -25.810 1.00 23.52 C ATOM 143 NZ LYS A 9 -12.969 -11.418 -24.762 1.00 53.40 N ATOM 0 H LYS A 9 -10.160 -9.101 -21.059 1.00 43.24 H new ATOM 0 HA LYS A 9 -8.532 -8.122 -23.270 1.00 24.42 H new ATOM 0 HB2 LYS A 9 -9.798 -10.231 -23.465 1.00 2.15 H new ATOM 0 HB3 LYS A 9 -11.295 -9.393 -23.107 1.00 2.15 H new ATOM 0 HG2 LYS A 9 -10.259 -7.954 -25.264 1.00 33.54 H new ATOM 0 HG3 LYS A 9 -9.829 -9.611 -25.641 1.00 33.54 H new ATOM 0 HD2 LYS A 9 -12.629 -8.957 -24.706 1.00 20.43 H new ATOM 0 HD3 LYS A 9 -12.175 -8.666 -26.374 1.00 20.43 H new ATOM 0 HE2 LYS A 9 -12.658 -10.833 -26.774 1.00 23.52 H new ATOM 0 HE3 LYS A 9 -11.192 -11.235 -25.901 1.00 23.52 H new ATOM 0 HZ1 LYS A 9 -13.093 -12.419 -25.015 1.00 53.40 H new ATOM 0 HZ2 LYS A 9 -12.480 -11.350 -23.846 1.00 53.40 H new ATOM 0 HZ3 LYS A 9 -13.900 -10.960 -24.692 1.00 53.40 H new ATOM 157 N VAL A 10 -9.447 -5.770 -22.936 1.00 55.32 N ATOM 158 CA VAL A 10 -9.987 -4.423 -23.085 1.00 70.43 C ATOM 159 C VAL A 10 -9.755 -3.891 -24.495 1.00 61.30 C ATOM 160 O VAL A 10 -8.787 -4.261 -25.158 1.00 22.31 O ATOM 161 CB VAL A 10 -9.357 -3.451 -22.071 1.00 43.40 C ATOM 162 CG1 VAL A 10 -7.839 -3.504 -22.152 1.00 23.33 C ATOM 163 CG2 VAL A 10 -9.862 -2.035 -22.307 1.00 24.15 C ATOM 0 H VAL A 10 -8.441 -5.805 -22.771 1.00 55.32 H new ATOM 0 HA VAL A 10 -11.059 -4.489 -22.896 1.00 70.43 H new ATOM 0 HB VAL A 10 -9.654 -3.757 -21.068 1.00 43.40 H new ATOM 0 HG11 VAL A 10 -7.412 -2.810 -21.428 1.00 23.33 H new ATOM 0 HG12 VAL A 10 -7.498 -4.515 -21.931 1.00 23.33 H new ATOM 0 HG13 VAL A 10 -7.518 -3.224 -23.155 1.00 23.33 H new ATOM 0 HG21 VAL A 10 -9.407 -1.361 -21.582 1.00 24.15 H new ATOM 0 HG22 VAL A 10 -9.596 -1.717 -23.315 1.00 24.15 H new ATOM 0 HG23 VAL A 10 -10.946 -2.012 -22.194 1.00 24.15 H new ATOM 173 N GLY A 11 -10.651 -3.019 -24.948 1.00 23.23 N ATOM 174 CA GLY A 11 -10.526 -2.449 -26.277 1.00 23.45 C ATOM 175 C GLY A 11 -10.258 -3.501 -27.335 1.00 40.32 C ATOM 176 O GLY A 11 -10.617 -4.666 -27.167 1.00 25.33 O ATOM 0 H GLY A 11 -11.461 -2.697 -24.418 1.00 23.23 H new ATOM 0 HA2 GLY A 11 -11.441 -1.912 -26.526 1.00 23.45 H new ATOM 0 HA3 GLY A 11 -9.717 -1.719 -26.281 1.00 23.45 H new ATOM 180 N ARG A 12 -9.628 -3.088 -28.430 1.00 64.42 N ATOM 181 CA ARG A 12 -9.315 -4.003 -29.522 1.00 0.32 C ATOM 182 C ARG A 12 -7.814 -4.033 -29.793 1.00 24.14 C ATOM 183 O ARG A 12 -7.024 -3.483 -29.027 1.00 23.15 O ATOM 184 CB ARG A 12 -10.065 -3.591 -30.790 1.00 65.54 C ATOM 185 CG ARG A 12 -10.734 -4.753 -31.506 1.00 64.42 C ATOM 186 CD ARG A 12 -12.022 -4.320 -32.189 1.00 24.03 C ATOM 187 NE ARG A 12 -12.132 -4.858 -33.542 1.00 44.41 N ATOM 188 CZ ARG A 12 -11.480 -4.358 -34.587 1.00 33.05 C ATOM 189 NH1 ARG A 12 -10.676 -3.315 -34.434 1.00 14.15 N ATOM 190 NH2 ARG A 12 -11.632 -4.902 -35.787 1.00 71.40 N ATOM 0 H ARG A 12 -9.324 -2.127 -28.585 1.00 64.42 H new ATOM 0 HA ARG A 12 -9.633 -5.003 -29.228 1.00 0.32 H new ATOM 0 HB2 ARG A 12 -10.822 -2.851 -30.530 1.00 65.54 H new ATOM 0 HB3 ARG A 12 -9.367 -3.107 -31.474 1.00 65.54 H new ATOM 0 HG2 ARG A 12 -10.050 -5.168 -32.246 1.00 64.42 H new ATOM 0 HG3 ARG A 12 -10.949 -5.547 -30.791 1.00 64.42 H new ATOM 0 HD2 ARG A 12 -12.875 -4.651 -31.597 1.00 24.03 H new ATOM 0 HD3 ARG A 12 -12.064 -3.231 -32.227 1.00 24.03 H new ATOM 0 HE ARG A 12 -12.742 -5.661 -33.694 1.00 44.41 H new ATOM 0 HH11 ARG A 12 -10.556 -2.894 -33.513 1.00 14.15 H new ATOM 0 HH12 ARG A 12 -10.177 -2.934 -35.238 1.00 14.15 H new ATOM 0 HH21 ARG A 12 -12.250 -5.705 -35.909 1.00 71.40 H new ATOM 0 HH22 ARG A 12 -11.131 -4.518 -36.588 1.00 71.40 H new ATOM 204 N ASN A 13 -7.428 -4.680 -30.887 1.00 61.45 N ATOM 205 CA ASN A 13 -6.021 -4.784 -31.259 1.00 14.42 C ATOM 206 C ASN A 13 -5.229 -5.527 -30.188 1.00 32.32 C ATOM 207 O ASN A 13 -4.020 -5.345 -30.056 1.00 43.52 O ATOM 208 CB ASN A 13 -5.426 -3.391 -31.474 1.00 42.25 C ATOM 209 CG ASN A 13 -4.006 -3.445 -32.005 1.00 11.11 C ATOM 210 OD1 ASN A 13 -3.701 -4.214 -32.916 1.00 60.41 O ATOM 211 ND2 ASN A 13 -3.130 -2.626 -31.435 1.00 12.41 N ATOM 0 H ASN A 13 -8.070 -5.141 -31.532 1.00 61.45 H new ATOM 0 HA ASN A 13 -5.957 -5.348 -32.190 1.00 14.42 H new ATOM 0 HB2 ASN A 13 -6.052 -2.835 -32.173 1.00 42.25 H new ATOM 0 HB3 ASN A 13 -5.438 -2.844 -30.531 1.00 42.25 H new ATOM 0 HD21 ASN A 13 -2.160 -2.618 -31.750 1.00 12.41 H new ATOM 0 HD22 ASN A 13 -3.427 -2.005 -30.682 1.00 12.41 H new ATOM 218 N GLY A 14 -5.921 -6.368 -29.424 1.00 61.14 N ATOM 219 CA GLY A 14 -5.266 -7.127 -28.375 1.00 71.43 C ATOM 220 C GLY A 14 -5.868 -6.867 -27.009 1.00 14.21 C ATOM 221 O GLY A 14 -6.881 -6.176 -26.891 1.00 22.32 O ATOM 0 H GLY A 14 -6.923 -6.537 -29.513 1.00 61.14 H new ATOM 0 HA2 GLY A 14 -5.336 -8.191 -28.603 1.00 71.43 H new ATOM 0 HA3 GLY A 14 -4.206 -6.874 -28.356 1.00 71.43 H new ATOM 225 N ARG A 15 -5.246 -7.422 -25.974 1.00 51.10 N ATOM 226 CA ARG A 15 -5.729 -7.248 -24.609 1.00 61.24 C ATOM 227 C ARG A 15 -4.693 -6.525 -23.754 1.00 41.31 C ATOM 228 O ARG A 15 -3.626 -6.147 -24.239 1.00 72.31 O ATOM 229 CB ARG A 15 -6.062 -8.605 -23.987 1.00 22.41 C ATOM 230 CG ARG A 15 -6.981 -9.460 -24.844 1.00 53.43 C ATOM 231 CD ARG A 15 -7.259 -10.806 -24.193 1.00 44.34 C ATOM 232 NE ARG A 15 -6.180 -11.761 -24.432 1.00 74.50 N ATOM 233 CZ ARG A 15 -6.007 -12.402 -25.583 1.00 12.30 C ATOM 234 NH1 ARG A 15 -6.837 -12.189 -26.595 1.00 44.22 N ATOM 235 NH2 ARG A 15 -5.002 -13.257 -25.723 1.00 52.42 N ATOM 0 H ARG A 15 -4.407 -7.996 -26.054 1.00 51.10 H new ATOM 0 HA ARG A 15 -6.633 -6.640 -24.645 1.00 61.24 H new ATOM 0 HB2 ARG A 15 -5.135 -9.150 -23.808 1.00 22.41 H new ATOM 0 HB3 ARG A 15 -6.530 -8.445 -23.016 1.00 22.41 H new ATOM 0 HG2 ARG A 15 -7.921 -8.933 -25.008 1.00 53.43 H new ATOM 0 HG3 ARG A 15 -6.527 -9.615 -25.823 1.00 53.43 H new ATOM 0 HD2 ARG A 15 -7.392 -10.669 -23.120 1.00 44.34 H new ATOM 0 HD3 ARG A 15 -8.194 -11.210 -24.581 1.00 44.34 H new ATOM 0 HE ARG A 15 -5.523 -11.946 -23.674 1.00 74.50 H new ATOM 0 HH11 ARG A 15 -7.610 -11.532 -26.491 1.00 44.22 H new ATOM 0 HH12 ARG A 15 -6.702 -12.682 -27.478 1.00 44.22 H new ATOM 0 HH21 ARG A 15 -4.361 -13.423 -24.947 1.00 52.42 H new ATOM 0 HH22 ARG A 15 -4.870 -13.749 -26.607 1.00 52.42 H new ATOM 249 N VAL A 16 -5.015 -6.334 -22.479 1.00 21.15 N ATOM 250 CA VAL A 16 -4.113 -5.657 -21.555 1.00 45.42 C ATOM 251 C VAL A 16 -3.670 -6.590 -20.434 1.00 74.43 C ATOM 252 O VAL A 16 -4.339 -7.581 -20.136 1.00 41.41 O ATOM 253 CB VAL A 16 -4.773 -4.409 -20.939 1.00 30.12 C ATOM 254 CG1 VAL A 16 -5.831 -4.812 -19.923 1.00 53.12 C ATOM 255 CG2 VAL A 16 -3.724 -3.512 -20.300 1.00 43.34 C ATOM 0 H VAL A 16 -5.895 -6.639 -22.062 1.00 21.15 H new ATOM 0 HA VAL A 16 -3.241 -5.350 -22.133 1.00 45.42 H new ATOM 0 HB VAL A 16 -5.262 -3.847 -21.735 1.00 30.12 H new ATOM 0 HG11 VAL A 16 -6.287 -3.918 -19.498 1.00 53.12 H new ATOM 0 HG12 VAL A 16 -6.597 -5.411 -20.414 1.00 53.12 H new ATOM 0 HG13 VAL A 16 -5.368 -5.396 -19.128 1.00 53.12 H new ATOM 0 HG21 VAL A 16 -4.208 -2.635 -19.870 1.00 43.34 H new ATOM 0 HG22 VAL A 16 -3.205 -4.062 -19.515 1.00 43.34 H new ATOM 0 HG23 VAL A 16 -3.006 -3.195 -21.057 1.00 43.34 H new ATOM 265 N CYS A 17 -2.540 -6.269 -19.815 1.00 45.31 N ATOM 266 CA CYS A 17 -2.006 -7.078 -18.726 1.00 54.00 C ATOM 267 C CYS A 17 -1.230 -6.214 -17.736 1.00 70.21 C ATOM 268 O CYS A 17 -0.060 -5.900 -17.955 1.00 34.41 O ATOM 269 CB CYS A 17 -1.100 -8.180 -19.278 1.00 71.11 C ATOM 270 SG CYS A 17 -1.060 -9.690 -18.259 1.00 54.23 S ATOM 0 H CYS A 17 -1.975 -5.453 -20.049 1.00 45.31 H new ATOM 0 HA CYS A 17 -2.845 -7.536 -18.202 1.00 54.00 H new ATOM 0 HB2 CYS A 17 -1.434 -8.441 -20.282 1.00 71.11 H new ATOM 0 HB3 CYS A 17 -0.086 -7.790 -19.370 1.00 71.11 H new ATOM 275 N MET A 18 -1.890 -5.834 -16.647 1.00 2.01 N ATOM 276 CA MET A 18 -1.261 -5.008 -15.623 1.00 13.14 C ATOM 277 C MET A 18 -0.308 -5.836 -14.766 1.00 14.51 C ATOM 278 O MET A 18 -0.527 -7.028 -14.554 1.00 22.43 O ATOM 279 CB MET A 18 -2.326 -4.357 -14.738 1.00 11.22 C ATOM 280 CG MET A 18 -2.983 -3.142 -15.372 1.00 53.31 C ATOM 281 SD MET A 18 -3.604 -1.970 -14.150 1.00 21.41 S ATOM 282 CE MET A 18 -4.497 -0.827 -15.200 1.00 10.21 C ATOM 0 H MET A 18 -2.859 -6.085 -16.451 1.00 2.01 H new ATOM 0 HA MET A 18 -0.687 -4.228 -16.123 1.00 13.14 H new ATOM 0 HB2 MET A 18 -3.094 -5.095 -14.505 1.00 11.22 H new ATOM 0 HB3 MET A 18 -1.870 -4.062 -13.793 1.00 11.22 H new ATOM 0 HG2 MET A 18 -2.263 -2.640 -16.018 1.00 53.31 H new ATOM 0 HG3 MET A 18 -3.806 -3.469 -16.007 1.00 53.31 H new ATOM 0 HE1 MET A 18 -4.940 -0.041 -14.588 1.00 10.21 H new ATOM 0 HE2 MET A 18 -3.810 -0.382 -15.920 1.00 10.21 H new ATOM 0 HE3 MET A 18 -5.285 -1.361 -15.731 1.00 10.21 H new ATOM 292 N ARG A 19 0.748 -5.195 -14.277 1.00 4.01 N ATOM 293 CA ARG A 19 1.735 -5.873 -13.445 1.00 1.02 C ATOM 294 C ARG A 19 1.507 -5.563 -11.968 1.00 55.34 C ATOM 295 O ARG A 19 0.841 -4.586 -11.624 1.00 74.12 O ATOM 296 CB ARG A 19 3.150 -5.456 -13.852 1.00 14.15 C ATOM 297 CG ARG A 19 3.885 -6.509 -14.664 1.00 22.10 C ATOM 298 CD ARG A 19 5.177 -5.960 -15.249 1.00 10.32 C ATOM 299 NE ARG A 19 5.036 -5.618 -16.662 1.00 3.34 N ATOM 300 CZ ARG A 19 6.035 -5.163 -17.411 1.00 33.24 C ATOM 301 NH1 ARG A 19 7.240 -4.997 -16.884 1.00 64.45 N ATOM 302 NH2 ARG A 19 5.828 -4.874 -18.689 1.00 42.11 N ATOM 0 H ARG A 19 0.942 -4.207 -14.442 1.00 4.01 H new ATOM 0 HA ARG A 19 1.623 -6.947 -13.595 1.00 1.02 H new ATOM 0 HB2 ARG A 19 3.096 -4.535 -14.432 1.00 14.15 H new ATOM 0 HB3 ARG A 19 3.727 -5.234 -12.954 1.00 14.15 H new ATOM 0 HG2 ARG A 19 4.107 -7.368 -14.031 1.00 22.10 H new ATOM 0 HG3 ARG A 19 3.242 -6.864 -15.469 1.00 22.10 H new ATOM 0 HD2 ARG A 19 5.481 -5.075 -14.690 1.00 10.32 H new ATOM 0 HD3 ARG A 19 5.970 -6.698 -15.132 1.00 10.32 H new ATOM 0 HE ARG A 19 4.121 -5.735 -17.098 1.00 3.34 H new ATOM 0 HH11 ARG A 19 7.402 -5.219 -15.902 1.00 64.45 H new ATOM 0 HH12 ARG A 19 8.005 -4.648 -17.461 1.00 64.45 H new ATOM 0 HH21 ARG A 19 4.902 -5.001 -19.097 1.00 42.11 H new ATOM 0 HH22 ARG A 19 6.595 -4.525 -19.264 1.00 42.11 H new ATOM 316 N VAL A 20 2.063 -6.401 -11.100 1.00 10.03 N ATOM 317 CA VAL A 20 1.921 -6.216 -9.660 1.00 74.34 C ATOM 318 C VAL A 20 2.254 -4.785 -9.254 1.00 74.14 C ATOM 319 O VAL A 20 2.937 -4.064 -9.983 1.00 33.34 O ATOM 320 CB VAL A 20 2.828 -7.185 -8.878 1.00 14.51 C ATOM 321 CG1 VAL A 20 4.284 -6.763 -8.993 1.00 45.33 C ATOM 322 CG2 VAL A 20 2.398 -7.255 -7.420 1.00 63.42 C ATOM 0 H VAL A 20 2.616 -7.215 -11.368 1.00 10.03 H new ATOM 0 HA VAL A 20 0.880 -6.427 -9.415 1.00 74.34 H new ATOM 0 HB VAL A 20 2.728 -8.180 -9.311 1.00 14.51 H new ATOM 0 HG11 VAL A 20 4.910 -7.459 -8.434 1.00 45.33 H new ATOM 0 HG12 VAL A 20 4.582 -6.768 -10.041 1.00 45.33 H new ATOM 0 HG13 VAL A 20 4.405 -5.759 -8.586 1.00 45.33 H new ATOM 0 HG21 VAL A 20 3.049 -7.944 -6.881 1.00 63.42 H new ATOM 0 HG22 VAL A 20 2.468 -6.264 -6.972 1.00 63.42 H new ATOM 0 HG23 VAL A 20 1.368 -7.608 -7.361 1.00 63.42 H new ATOM 332 N CYS A 21 1.767 -4.379 -8.087 1.00 0.25 N ATOM 333 CA CYS A 21 2.012 -3.033 -7.582 1.00 23.32 C ATOM 334 C CYS A 21 3.497 -2.687 -7.655 1.00 33.12 C ATOM 335 O CYS A 21 4.301 -3.178 -6.862 1.00 34.52 O ATOM 336 CB CYS A 21 1.519 -2.910 -6.139 1.00 11.52 C ATOM 337 SG CYS A 21 -0.274 -2.627 -5.988 1.00 14.41 S ATOM 0 H CYS A 21 1.200 -4.963 -7.472 1.00 0.25 H new ATOM 0 HA CYS A 21 1.462 -2.331 -8.208 1.00 23.32 H new ATOM 0 HB2 CYS A 21 1.779 -3.820 -5.599 1.00 11.52 H new ATOM 0 HB3 CYS A 21 2.048 -2.089 -5.654 1.00 11.52 H new ATOM 342 N THR A 22 3.854 -1.837 -8.612 1.00 40.14 N ATOM 343 CA THR A 22 5.241 -1.425 -8.790 1.00 74.04 C ATOM 344 C THR A 22 5.623 -0.336 -7.794 1.00 60.33 C ATOM 345 O THR A 22 5.236 0.823 -7.947 1.00 34.45 O ATOM 346 CB THR A 22 5.495 -0.910 -10.220 1.00 14.44 C ATOM 347 OG1 THR A 22 4.379 -0.129 -10.664 1.00 63.23 O ATOM 348 CG2 THR A 22 5.725 -2.067 -11.179 1.00 71.23 C ATOM 0 H THR A 22 3.202 -1.420 -9.276 1.00 40.14 H new ATOM 0 HA THR A 22 5.858 -2.306 -8.615 1.00 74.04 H new ATOM 0 HB THR A 22 6.390 -0.289 -10.206 1.00 14.44 H new ATOM 0 HG1 THR A 22 4.161 0.545 -9.987 1.00 63.23 H new ATOM 0 HG21 THR A 22 5.902 -1.679 -12.182 1.00 71.23 H new ATOM 0 HG22 THR A 22 6.592 -2.642 -10.854 1.00 71.23 H new ATOM 0 HG23 THR A 22 4.846 -2.711 -11.189 1.00 71.23 H new TER 356 THR A 22