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+ -110:sc= 0.05 (180deg=-0.445) 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=-0.00383 X(o=-0.0038,f=0.25) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.444 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.203 -3.246 -0.010 1.00 45.24 N ATOM 2 CA ARG A 1 2.480 -2.718 -1.161 1.00 44.01 C ATOM 3 C ARG A 1 3.366 -2.713 -2.404 1.00 33.10 C ATOM 4 O ARG A 1 4.506 -3.173 -2.368 1.00 42.11 O ATOM 5 CB ARG A 1 1.982 -1.301 -0.871 1.00 44.11 C ATOM 6 CG ARG A 1 3.100 -0.304 -0.609 1.00 34.45 C ATOM 7 CD ARG A 1 2.801 0.560 0.606 1.00 12.32 C ATOM 8 NE ARG A 1 1.804 1.587 0.315 1.00 34.22 N ATOM 9 CZ ARG A 1 1.281 2.386 1.238 1.00 12.25 C ATOM 10 NH1 ARG A 1 1.659 2.278 2.505 1.00 51.23 N ATOM 11 NH2 ARG A 1 0.378 3.296 0.896 1.00 41.33 N ATOM 0 H1 ARG A 1 2.815 -4.176 0.246 1.00 45.24 H new ATOM 0 H2 ARG A 1 4.211 -3.344 -0.248 1.00 45.24 H new ATOM 0 H3 ARG A 1 3.099 -2.594 0.794 1.00 45.24 H new ATOM 0 HA ARG A 1 1.624 -3.365 -1.349 1.00 44.01 H new ATOM 0 HB2 ARG A 1 1.388 -0.954 -1.716 1.00 44.11 H new ATOM 0 HB3 ARG A 1 1.320 -1.328 -0.005 1.00 44.11 H new ATOM 0 HG2 ARG A 1 4.037 -0.839 -0.455 1.00 34.45 H new ATOM 0 HG3 ARG A 1 3.235 0.331 -1.484 1.00 34.45 H new ATOM 0 HD2 ARG A 1 2.445 -0.071 1.421 1.00 12.32 H new ATOM 0 HD3 ARG A 1 3.721 1.034 0.949 1.00 12.32 H new ATOM 0 HE ARG A 1 1.492 1.697 -0.650 1.00 34.22 H new ATOM 0 HH11 ARG A 1 2.353 1.580 2.772 1.00 51.23 H new ATOM 0 HH12 ARG A 1 1.256 2.893 3.212 1.00 51.23 H new ATOM 0 HH21 ARG A 1 0.085 3.383 -0.077 1.00 41.33 H new ATOM 0 HH22 ARG A 1 -0.023 3.909 1.606 1.00 41.33 H new ATOM 25 N GLY A 2 2.831 -2.190 -3.503 1.00 50.13 N ATOM 26 CA GLY A 2 3.586 -2.136 -4.742 1.00 14.33 C ATOM 27 C GLY A 2 2.715 -2.362 -5.962 1.00 32.14 C ATOM 28 O GLY A 2 1.499 -2.519 -5.845 1.00 51.44 O ATOM 0 H GLY A 2 1.889 -1.803 -3.558 1.00 50.13 H new ATOM 0 HA2 GLY A 2 4.075 -1.166 -4.824 1.00 14.33 H new ATOM 0 HA3 GLY A 2 4.374 -2.889 -4.717 1.00 14.33 H new ATOM 32 N CYS A 3 3.337 -2.378 -7.136 1.00 33.22 N ATOM 33 CA CYS A 3 2.611 -2.585 -8.383 1.00 40.22 C ATOM 34 C CYS A 3 2.470 -4.073 -8.690 1.00 51.25 C ATOM 35 O CYS A 3 3.272 -4.890 -8.238 1.00 44.31 O ATOM 36 CB CYS A 3 3.328 -1.880 -9.537 1.00 75.30 C ATOM 37 SG CYS A 3 3.812 -0.162 -9.173 1.00 73.23 S ATOM 0 H CYS A 3 4.343 -2.250 -7.250 1.00 33.22 H new ATOM 0 HA CYS A 3 1.614 -2.160 -8.269 1.00 40.22 H new ATOM 0 HB2 CYS A 3 4.220 -2.450 -9.799 1.00 75.30 H new ATOM 0 HB3 CYS A 3 2.678 -1.885 -10.412 1.00 75.30 H new ATOM 42 N TYR A 4 1.445 -4.417 -9.462 1.00 60.11 N ATOM 43 CA TYR A 4 1.197 -5.806 -9.828 1.00 71.44 C ATOM 44 C TYR A 4 0.871 -5.928 -11.314 1.00 31.32 C ATOM 45 O TYR A 4 0.450 -4.962 -11.951 1.00 61.34 O ATOM 46 CB TYR A 4 0.049 -6.379 -8.994 1.00 44.54 C ATOM 47 CG TYR A 4 -1.178 -5.496 -8.966 1.00 43.54 C ATOM 48 CD1 TYR A 4 -1.949 -5.308 -10.106 1.00 73.14 C ATOM 49 CD2 TYR A 4 -1.566 -4.849 -7.799 1.00 61.31 C ATOM 50 CE1 TYR A 4 -3.071 -4.502 -10.085 1.00 44.44 C ATOM 51 CE2 TYR A 4 -2.687 -4.042 -7.768 1.00 63.15 C ATOM 52 CZ TYR A 4 -3.435 -3.871 -8.914 1.00 73.02 C ATOM 53 OH TYR A 4 -4.552 -3.068 -8.889 1.00 15.02 O ATOM 0 H TYR A 4 0.773 -3.753 -9.846 1.00 60.11 H new ATOM 0 HA TYR A 4 2.104 -6.376 -9.625 1.00 71.44 H new ATOM 0 HB2 TYR A 4 -0.226 -7.356 -9.392 1.00 44.54 H new ATOM 0 HB3 TYR A 4 0.396 -6.537 -7.973 1.00 44.54 H new ATOM 0 HD1 TYR A 4 -1.667 -5.800 -11.025 1.00 73.14 H new ATOM 0 HD2 TYR A 4 -0.981 -4.979 -6.901 1.00 61.31 H new ATOM 0 HE1 TYR A 4 -3.660 -4.367 -10.980 1.00 44.44 H new ATOM 0 HE2 TYR A 4 -2.976 -3.548 -6.852 1.00 63.15 H new ATOM 0 HH TYR A 4 -4.670 -2.699 -7.989 1.00 15.02 H new ATOM 63 N THR A 5 1.068 -7.124 -11.860 1.00 72.31 N ATOM 64 CA THR A 5 0.796 -7.375 -13.270 1.00 0.22 C ATOM 65 C THR A 5 -0.673 -7.715 -13.495 1.00 22.24 C ATOM 66 O THR A 5 -1.232 -8.574 -12.813 1.00 21.42 O ATOM 67 CB THR A 5 1.667 -8.523 -13.814 1.00 55.04 C ATOM 68 OG1 THR A 5 3.052 -8.175 -13.718 1.00 23.30 O ATOM 69 CG2 THR A 5 1.315 -8.829 -15.263 1.00 12.35 C ATOM 0 H THR A 5 1.415 -7.934 -11.347 1.00 72.31 H new ATOM 0 HA THR A 5 1.040 -6.458 -13.807 1.00 0.22 H new ATOM 0 HB THR A 5 1.474 -9.412 -13.214 1.00 55.04 H new ATOM 0 HG1 THR A 5 3.599 -8.911 -14.064 1.00 23.30 H new ATOM 0 HG21 THR A 5 1.943 -9.643 -15.626 1.00 12.35 H new ATOM 0 HG22 THR A 5 0.267 -9.122 -15.329 1.00 12.35 H new ATOM 0 HG23 THR A 5 1.483 -7.942 -15.873 1.00 12.35 H new ATOM 77 N ARG A 6 -1.292 -7.037 -14.455 1.00 14.21 N ATOM 78 CA ARG A 6 -2.697 -7.268 -14.769 1.00 12.31 C ATOM 79 C ARG A 6 -2.931 -7.227 -16.276 1.00 53.31 C ATOM 80 O ARG A 6 -2.244 -6.508 -17.003 1.00 32.13 O ATOM 81 CB ARG A 6 -3.575 -6.223 -14.077 1.00 42.11 C ATOM 82 CG ARG A 6 -4.080 -6.660 -12.712 1.00 15.31 C ATOM 83 CD ARG A 6 -5.317 -5.876 -12.299 1.00 23.40 C ATOM 84 NE ARG A 6 -6.545 -6.486 -12.803 1.00 25.14 N ATOM 85 CZ ARG A 6 -7.754 -5.976 -12.602 1.00 54.42 C ATOM 86 NH1 ARG A 6 -7.898 -4.852 -11.913 1.00 23.34 N ATOM 87 NH2 ARG A 6 -8.824 -6.589 -13.092 1.00 51.14 N ATOM 0 H ARG A 6 -0.843 -6.323 -15.029 1.00 14.21 H new ATOM 0 HA ARG A 6 -2.967 -8.259 -14.404 1.00 12.31 H new ATOM 0 HB2 ARG A 6 -3.007 -5.299 -13.966 1.00 42.11 H new ATOM 0 HB3 ARG A 6 -4.429 -5.998 -14.716 1.00 42.11 H new ATOM 0 HG2 ARG A 6 -4.313 -7.725 -12.732 1.00 15.31 H new ATOM 0 HG3 ARG A 6 -3.294 -6.520 -11.970 1.00 15.31 H new ATOM 0 HD2 ARG A 6 -5.362 -5.816 -11.212 1.00 23.40 H new ATOM 0 HD3 ARG A 6 -5.240 -4.855 -12.672 1.00 23.40 H new ATOM 0 HE ARG A 6 -6.469 -7.351 -13.338 1.00 25.14 H new ATOM 0 HH11 ARG A 6 -7.078 -4.377 -11.536 1.00 23.34 H new ATOM 0 HH12 ARG A 6 -8.828 -4.463 -11.760 1.00 23.34 H new ATOM 0 HH21 ARG A 6 -8.718 -7.453 -13.624 1.00 51.14 H new ATOM 0 HH22 ARG A 6 -9.752 -6.196 -12.937 1.00 51.14 H new ATOM 101 N CYS A 7 -3.905 -8.003 -16.740 1.00 12.13 N ATOM 102 CA CYS A 7 -4.230 -8.057 -18.160 1.00 11.01 C ATOM 103 C CYS A 7 -5.729 -7.873 -18.382 1.00 45.24 C ATOM 104 O CYS A 7 -6.525 -8.006 -17.454 1.00 32.15 O ATOM 105 CB CYS A 7 -3.774 -9.389 -18.758 1.00 75.33 C ATOM 106 SG CYS A 7 -2.164 -9.971 -18.138 1.00 5.13 S ATOM 0 H CYS A 7 -4.483 -8.604 -16.152 1.00 12.13 H new ATOM 0 HA CYS A 7 -3.704 -7.243 -18.659 1.00 11.01 H new ATOM 0 HB2 CYS A 7 -4.528 -10.147 -18.546 1.00 75.33 H new ATOM 0 HB3 CYS A 7 -3.719 -9.288 -19.842 1.00 75.33 H new ATOM 111 N TRP A 8 -6.104 -7.566 -19.619 1.00 24.21 N ATOM 112 CA TRP A 8 -7.506 -7.364 -19.964 1.00 13.12 C ATOM 113 C TRP A 8 -7.690 -7.288 -21.476 1.00 3.15 C ATOM 114 O TRP A 8 -6.849 -6.736 -22.186 1.00 71.32 O ATOM 115 CB TRP A 8 -8.035 -6.087 -19.309 1.00 1.23 C ATOM 116 CG TRP A 8 -7.368 -4.842 -19.811 1.00 12.11 C ATOM 117 CD1 TRP A 8 -7.787 -4.046 -20.838 1.00 43.53 C ATOM 118 CD2 TRP A 8 -6.164 -4.253 -19.309 1.00 2.42 C ATOM 119 NE1 TRP A 8 -6.915 -2.997 -21.005 1.00 40.43 N ATOM 120 CE2 TRP A 8 -5.911 -3.100 -20.079 1.00 34.32 C ATOM 121 CE3 TRP A 8 -5.275 -4.585 -18.283 1.00 13.23 C ATOM 122 CZ2 TRP A 8 -4.807 -2.282 -19.854 1.00 35.31 C ATOM 123 CZ3 TRP A 8 -4.180 -3.772 -18.061 1.00 21.00 C ATOM 124 CH2 TRP A 8 -3.954 -2.631 -18.843 1.00 21.41 C ATOM 0 H TRP A 8 -5.457 -7.452 -20.399 1.00 24.21 H new ATOM 0 HA TRP A 8 -8.072 -8.217 -19.591 1.00 13.12 H new ATOM 0 HB2 TRP A 8 -9.108 -6.013 -19.487 1.00 1.23 H new ATOM 0 HB3 TRP A 8 -7.895 -6.156 -18.230 1.00 1.23 H new ATOM 0 HD1 TRP A 8 -8.673 -4.216 -21.432 1.00 43.53 H new ATOM 0 HE1 TRP A 8 -7.002 -2.261 -21.705 1.00 40.43 H new ATOM 0 HE3 TRP A 8 -5.441 -5.462 -17.674 1.00 13.23 H new ATOM 0 HZ2 TRP A 8 -4.630 -1.403 -20.456 1.00 35.31 H new ATOM 0 HZ3 TRP A 8 -3.486 -4.020 -17.271 1.00 21.00 H new ATOM 0 HH2 TRP A 8 -3.089 -2.015 -18.644 1.00 21.41 H new ATOM 135 N LYS A 9 -8.794 -7.845 -21.962 1.00 44.31 N ATOM 136 CA LYS A 9 -9.089 -7.839 -23.390 1.00 3.10 C ATOM 137 C LYS A 9 -9.395 -6.426 -23.876 1.00 74.24 C ATOM 138 O LYS A 9 -10.502 -5.920 -23.687 1.00 64.23 O ATOM 139 CB LYS A 9 -10.272 -8.762 -23.691 1.00 10.51 C ATOM 140 CG LYS A 9 -11.515 -8.442 -22.878 1.00 44.31 C ATOM 141 CD LYS A 9 -12.082 -9.685 -22.215 1.00 35.22 C ATOM 142 CE LYS A 9 -13.603 -9.663 -22.199 1.00 32.32 C ATOM 143 NZ LYS A 9 -14.182 -10.506 -23.281 1.00 64.54 N ATOM 0 H LYS A 9 -9.499 -8.306 -21.388 1.00 44.31 H new ATOM 0 HA LYS A 9 -8.209 -8.203 -23.920 1.00 3.10 H new ATOM 0 HB2 LYS A 9 -10.514 -8.694 -24.752 1.00 10.51 H new ATOM 0 HB3 LYS A 9 -9.976 -9.793 -23.497 1.00 10.51 H new ATOM 0 HG2 LYS A 9 -11.272 -7.701 -22.116 1.00 44.31 H new ATOM 0 HG3 LYS A 9 -12.270 -7.997 -23.526 1.00 44.31 H new ATOM 0 HD2 LYS A 9 -11.735 -10.572 -22.745 1.00 35.22 H new ATOM 0 HD3 LYS A 9 -11.707 -9.757 -21.194 1.00 35.22 H new ATOM 0 HE2 LYS A 9 -13.961 -10.017 -21.232 1.00 32.32 H new ATOM 0 HE3 LYS A 9 -13.952 -8.637 -22.312 1.00 32.32 H new ATOM 0 HZ1 LYS A 9 -15.220 -10.464 -23.236 1.00 64.54 H new ATOM 0 HZ2 LYS A 9 -13.861 -10.153 -24.205 1.00 64.54 H new ATOM 0 HZ3 LYS A 9 -13.870 -11.490 -23.159 1.00 64.54 H new ATOM 157 N VAL A 10 -8.409 -5.794 -24.505 1.00 72.42 N ATOM 158 CA VAL A 10 -8.575 -4.441 -25.021 1.00 42.13 C ATOM 159 C VAL A 10 -9.027 -4.459 -26.477 1.00 74.40 C ATOM 160 O VAL A 10 -8.738 -5.399 -27.216 1.00 60.22 O ATOM 161 CB VAL A 10 -7.267 -3.635 -24.912 1.00 40.40 C ATOM 162 CG1 VAL A 10 -6.119 -4.387 -25.568 1.00 31.24 C ATOM 163 CG2 VAL A 10 -7.437 -2.257 -25.535 1.00 31.31 C ATOM 0 H VAL A 10 -7.487 -6.198 -24.669 1.00 72.42 H new ATOM 0 HA VAL A 10 -9.341 -3.962 -24.412 1.00 42.13 H new ATOM 0 HB VAL A 10 -7.028 -3.505 -23.856 1.00 40.40 H new ATOM 0 HG11 VAL A 10 -5.204 -3.802 -25.481 1.00 31.24 H new ATOM 0 HG12 VAL A 10 -5.984 -5.348 -25.073 1.00 31.24 H new ATOM 0 HG13 VAL A 10 -6.346 -4.551 -26.621 1.00 31.24 H new ATOM 0 HG21 VAL A 10 -6.503 -1.701 -25.449 1.00 31.31 H new ATOM 0 HG22 VAL A 10 -7.700 -2.363 -26.587 1.00 31.31 H new ATOM 0 HG23 VAL A 10 -8.229 -1.718 -25.015 1.00 31.31 H new ATOM 173 N GLY A 11 -9.740 -3.413 -26.883 1.00 11.21 N ATOM 174 CA GLY A 11 -10.221 -3.328 -28.249 1.00 74.14 C ATOM 175 C GLY A 11 -10.937 -4.589 -28.691 1.00 70.22 C ATOM 176 O GLY A 11 -11.435 -5.351 -27.862 1.00 64.33 O ATOM 0 H GLY A 11 -9.993 -2.623 -26.290 1.00 11.21 H new ATOM 0 HA2 GLY A 11 -10.898 -2.479 -28.340 1.00 74.14 H new ATOM 0 HA3 GLY A 11 -9.380 -3.139 -28.916 1.00 74.14 H new ATOM 180 N ARG A 12 -10.991 -4.809 -30.001 1.00 23.32 N ATOM 181 CA ARG A 12 -11.653 -5.985 -30.551 1.00 75.33 C ATOM 182 C ARG A 12 -10.721 -6.745 -31.490 1.00 72.14 C ATOM 183 O ARG A 12 -11.082 -7.050 -32.626 1.00 71.12 O ATOM 184 CB ARG A 12 -12.925 -5.578 -31.298 1.00 12.24 C ATOM 185 CG ARG A 12 -13.978 -6.673 -31.350 1.00 40.20 C ATOM 186 CD ARG A 12 -15.326 -6.129 -31.797 1.00 43.14 C ATOM 187 NE ARG A 12 -16.081 -7.109 -32.573 1.00 53.11 N ATOM 188 CZ ARG A 12 -17.354 -6.950 -32.917 1.00 74.04 C ATOM 189 NH1 ARG A 12 -18.011 -5.856 -32.557 1.00 5.22 N ATOM 190 NH2 ARG A 12 -17.974 -7.887 -33.624 1.00 44.23 N ATOM 0 H ARG A 12 -10.584 -4.188 -30.700 1.00 23.32 H new ATOM 0 HA ARG A 12 -11.920 -6.641 -29.722 1.00 75.33 H new ATOM 0 HB2 ARG A 12 -13.352 -4.698 -30.818 1.00 12.24 H new ATOM 0 HB3 ARG A 12 -12.662 -5.290 -32.316 1.00 12.24 H new ATOM 0 HG2 ARG A 12 -13.656 -7.457 -32.035 1.00 40.20 H new ATOM 0 HG3 ARG A 12 -14.077 -7.131 -30.366 1.00 40.20 H new ATOM 0 HD2 ARG A 12 -15.906 -5.834 -30.923 1.00 43.14 H new ATOM 0 HD3 ARG A 12 -15.174 -5.231 -32.396 1.00 43.14 H new ATOM 0 HE ARG A 12 -15.605 -7.962 -32.867 1.00 53.11 H new ATOM 0 HH11 ARG A 12 -17.539 -5.133 -32.014 1.00 5.22 H new ATOM 0 HH12 ARG A 12 -18.989 -5.737 -32.823 1.00 5.22 H new ATOM 0 HH21 ARG A 12 -17.473 -8.730 -33.904 1.00 44.23 H new ATOM 0 HH22 ARG A 12 -18.952 -7.764 -33.888 1.00 44.23 H new ATOM 204 N ASN A 13 -9.520 -7.047 -31.007 1.00 53.34 N ATOM 205 CA ASN A 13 -8.536 -7.770 -31.804 1.00 4.20 C ATOM 206 C ASN A 13 -7.427 -8.332 -30.919 1.00 43.53 C ATOM 207 O ASN A 13 -6.243 -8.137 -31.191 1.00 42.11 O ATOM 208 CB ASN A 13 -7.936 -6.850 -32.870 1.00 34.02 C ATOM 209 CG ASN A 13 -7.409 -7.618 -34.066 1.00 61.32 C ATOM 210 OD1 ASN A 13 -6.609 -8.543 -33.921 1.00 34.03 O ATOM 211 ND2 ASN A 13 -7.855 -7.237 -35.257 1.00 75.44 N ATOM 0 H ASN A 13 -9.205 -6.802 -30.068 1.00 53.34 H new ATOM 0 HA ASN A 13 -9.042 -8.601 -32.295 1.00 4.20 H new ATOM 0 HB2 ASN A 13 -8.694 -6.141 -33.202 1.00 34.02 H new ATOM 0 HB3 ASN A 13 -7.126 -6.268 -32.430 1.00 34.02 H new ATOM 0 HD21 ASN A 13 -7.535 -7.716 -36.099 1.00 75.44 H new ATOM 0 HD22 ASN A 13 -8.518 -6.465 -35.330 1.00 75.44 H new ATOM 218 N GLY A 14 -7.820 -9.031 -29.859 1.00 1.53 N ATOM 219 CA GLY A 14 -6.848 -9.610 -28.950 1.00 61.35 C ATOM 220 C GLY A 14 -6.903 -8.989 -27.569 1.00 20.42 C ATOM 221 O GLY A 14 -7.780 -8.175 -27.282 1.00 13.15 O ATOM 0 H GLY A 14 -8.794 -9.207 -29.613 1.00 1.53 H new ATOM 0 HA2 GLY A 14 -7.024 -10.683 -28.870 1.00 61.35 H new ATOM 0 HA3 GLY A 14 -5.848 -9.481 -29.363 1.00 61.35 H new ATOM 225 N ARG A 15 -5.965 -9.376 -26.710 1.00 43.44 N ATOM 226 CA ARG A 15 -5.912 -8.853 -25.350 1.00 60.32 C ATOM 227 C ARG A 15 -4.539 -8.259 -25.049 1.00 53.30 C ATOM 228 O ARG A 15 -3.543 -8.623 -25.673 1.00 63.12 O ATOM 229 CB ARG A 15 -6.232 -9.960 -24.344 1.00 14.35 C ATOM 230 CG ARG A 15 -7.578 -10.625 -24.578 1.00 74.52 C ATOM 231 CD ARG A 15 -7.416 -12.083 -24.980 1.00 74.11 C ATOM 232 NE ARG A 15 -7.111 -12.936 -23.835 1.00 0.05 N ATOM 233 CZ ARG A 15 -7.195 -14.261 -23.862 1.00 65.41 C ATOM 234 NH1 ARG A 15 -7.572 -14.882 -24.971 1.00 63.33 N ATOM 235 NH2 ARG A 15 -6.900 -14.969 -22.779 1.00 0.32 N ATOM 0 H ARG A 15 -5.232 -10.050 -26.932 1.00 43.44 H new ATOM 0 HA ARG A 15 -6.658 -8.063 -25.261 1.00 60.32 H new ATOM 0 HB2 ARG A 15 -5.449 -10.717 -24.389 1.00 14.35 H new ATOM 0 HB3 ARG A 15 -6.213 -9.541 -23.338 1.00 14.35 H new ATOM 0 HG2 ARG A 15 -8.179 -10.561 -23.671 1.00 74.52 H new ATOM 0 HG3 ARG A 15 -8.119 -10.089 -25.358 1.00 74.52 H new ATOM 0 HD2 ARG A 15 -8.332 -12.431 -25.458 1.00 74.11 H new ATOM 0 HD3 ARG A 15 -6.619 -12.169 -25.718 1.00 74.11 H new ATOM 0 HE ARG A 15 -6.817 -12.489 -22.966 1.00 0.05 H new ATOM 0 HH11 ARG A 15 -7.798 -14.342 -25.806 1.00 63.33 H new ATOM 0 HH12 ARG A 15 -7.636 -15.900 -24.989 1.00 63.33 H new ATOM 0 HH21 ARG A 15 -6.608 -14.495 -21.924 1.00 0.32 H new ATOM 0 HH22 ARG A 15 -6.965 -15.987 -22.802 1.00 0.32 H new ATOM 249 N VAL A 16 -4.495 -7.341 -24.089 1.00 15.25 N ATOM 250 CA VAL A 16 -3.246 -6.696 -23.704 1.00 3.11 C ATOM 251 C VAL A 16 -2.960 -6.893 -22.220 1.00 25.45 C ATOM 252 O VAL A 16 -3.868 -7.154 -21.430 1.00 61.11 O ATOM 253 CB VAL A 16 -3.274 -5.187 -24.014 1.00 20.42 C ATOM 254 CG1 VAL A 16 -4.177 -4.457 -23.032 1.00 33.23 C ATOM 255 CG2 VAL A 16 -1.866 -4.612 -23.985 1.00 52.34 C ATOM 0 H VAL A 16 -5.311 -7.027 -23.563 1.00 15.25 H new ATOM 0 HA VAL A 16 -2.455 -7.165 -24.289 1.00 3.11 H new ATOM 0 HB VAL A 16 -3.679 -5.047 -25.016 1.00 20.42 H new ATOM 0 HG11 VAL A 16 -4.184 -3.393 -23.267 1.00 33.23 H new ATOM 0 HG12 VAL A 16 -5.190 -4.852 -23.107 1.00 33.23 H new ATOM 0 HG13 VAL A 16 -3.805 -4.603 -22.018 1.00 33.23 H new ATOM 0 HG21 VAL A 16 -1.904 -3.545 -24.206 1.00 52.34 H new ATOM 0 HG22 VAL A 16 -1.432 -4.763 -22.997 1.00 52.34 H new ATOM 0 HG23 VAL A 16 -1.252 -5.116 -24.732 1.00 52.34 H new ATOM 265 N CYS A 17 -1.691 -6.767 -21.845 1.00 62.13 N ATOM 266 CA CYS A 17 -1.283 -6.931 -20.455 1.00 61.34 C ATOM 267 C CYS A 17 -0.336 -5.812 -20.030 1.00 73.44 C ATOM 268 O CYS A 17 0.636 -5.511 -20.723 1.00 35.53 O ATOM 269 CB CYS A 17 -0.606 -8.289 -20.258 1.00 35.35 C ATOM 270 SG CYS A 17 -0.638 -8.892 -18.539 1.00 23.22 S ATOM 0 H CYS A 17 -0.927 -6.552 -22.485 1.00 62.13 H new ATOM 0 HA CYS A 17 -2.176 -6.883 -19.832 1.00 61.34 H new ATOM 0 HB2 CYS A 17 -1.095 -9.023 -20.899 1.00 35.35 H new ATOM 0 HB3 CYS A 17 0.430 -8.218 -20.588 1.00 35.35 H new ATOM 275 N MET A 18 -0.628 -5.201 -18.887 1.00 41.42 N ATOM 276 CA MET A 18 0.198 -4.116 -18.369 1.00 60.10 C ATOM 277 C MET A 18 0.257 -4.158 -16.845 1.00 55.43 C ATOM 278 O MET A 18 -0.705 -4.557 -16.189 1.00 13.13 O ATOM 279 CB MET A 18 -0.347 -2.764 -18.833 1.00 75.34 C ATOM 280 CG MET A 18 -0.804 -2.759 -20.283 1.00 75.02 C ATOM 281 SD MET A 18 -1.507 -1.176 -20.784 1.00 54.01 S ATOM 282 CE MET A 18 -0.066 -0.369 -21.476 1.00 24.13 C ATOM 0 H MET A 18 -1.429 -5.438 -18.302 1.00 41.42 H new ATOM 0 HA MET A 18 1.208 -4.245 -18.758 1.00 60.10 H new ATOM 0 HB2 MET A 18 -1.185 -2.481 -18.196 1.00 75.34 H new ATOM 0 HB3 MET A 18 0.425 -2.006 -18.701 1.00 75.34 H new ATOM 0 HG2 MET A 18 0.042 -2.997 -20.927 1.00 75.02 H new ATOM 0 HG3 MET A 18 -1.546 -3.544 -20.429 1.00 75.02 H new ATOM 0 HE1 MET A 18 -0.341 0.624 -21.831 1.00 24.13 H new ATOM 0 HE2 MET A 18 0.704 -0.281 -20.710 1.00 24.13 H new ATOM 0 HE3 MET A 18 0.316 -0.959 -22.309 1.00 24.13 H new ATOM 292 N ARG A 19 1.390 -3.743 -16.290 1.00 24.34 N ATOM 293 CA ARG A 19 1.574 -3.735 -14.843 1.00 40.13 C ATOM 294 C ARG A 19 1.024 -2.449 -14.233 1.00 33.32 C ATOM 295 O ARG A 19 1.741 -1.458 -14.097 1.00 15.23 O ATOM 296 CB ARG A 19 3.056 -3.884 -14.495 1.00 42.31 C ATOM 297 CG ARG A 19 3.311 -4.160 -13.022 1.00 41.43 C ATOM 298 CD ARG A 19 4.671 -3.638 -12.585 1.00 62.42 C ATOM 299 NE ARG A 19 5.207 -4.390 -11.453 1.00 43.34 N ATOM 300 CZ ARG A 19 6.415 -4.183 -10.940 1.00 60.32 C ATOM 301 NH1 ARG A 19 7.208 -3.253 -11.455 1.00 35.23 N ATOM 302 NH2 ARG A 19 6.832 -4.908 -9.910 1.00 11.34 N ATOM 0 H ARG A 19 2.195 -3.408 -16.820 1.00 24.34 H new ATOM 0 HA ARG A 19 1.024 -4.579 -14.427 1.00 40.13 H new ATOM 0 HB2 ARG A 19 3.480 -4.696 -15.087 1.00 42.31 H new ATOM 0 HB3 ARG A 19 3.581 -2.973 -14.781 1.00 42.31 H new ATOM 0 HG2 ARG A 19 2.530 -3.692 -12.422 1.00 41.43 H new ATOM 0 HG3 ARG A 19 3.255 -5.233 -12.837 1.00 41.43 H new ATOM 0 HD2 ARG A 19 5.368 -3.696 -13.421 1.00 62.42 H new ATOM 0 HD3 ARG A 19 4.586 -2.586 -12.314 1.00 62.42 H new ATOM 0 HE ARG A 19 4.622 -5.113 -11.034 1.00 43.34 H new ATOM 0 HH11 ARG A 19 6.891 -2.694 -12.247 1.00 35.23 H new ATOM 0 HH12 ARG A 19 8.135 -3.097 -11.059 1.00 35.23 H new ATOM 0 HH21 ARG A 19 6.225 -5.625 -9.512 1.00 11.34 H new ATOM 0 HH22 ARG A 19 7.759 -4.749 -9.516 1.00 11.34 H new ATOM 316 N VAL A 20 -0.254 -2.474 -13.867 1.00 51.42 N ATOM 317 CA VAL A 20 -0.901 -1.311 -13.271 1.00 1.12 C ATOM 318 C VAL A 20 -0.600 -1.219 -11.779 1.00 63.41 C ATOM 319 O VAL A 20 -0.570 -2.231 -11.077 1.00 44.23 O ATOM 320 CB VAL A 20 -2.427 -1.352 -13.474 1.00 31.14 C ATOM 321 CG1 VAL A 20 -3.042 -2.491 -12.675 1.00 24.42 C ATOM 322 CG2 VAL A 20 -3.052 -0.020 -13.086 1.00 22.44 C ATOM 0 H VAL A 20 -0.861 -3.287 -13.973 1.00 51.42 H new ATOM 0 HA VAL A 20 -0.499 -0.432 -13.775 1.00 1.12 H new ATOM 0 HB VAL A 20 -2.631 -1.529 -14.530 1.00 31.14 H new ATOM 0 HG11 VAL A 20 -4.121 -2.504 -12.831 1.00 24.42 H new ATOM 0 HG12 VAL A 20 -2.616 -3.438 -13.005 1.00 24.42 H new ATOM 0 HG13 VAL A 20 -2.830 -2.348 -11.615 1.00 24.42 H new ATOM 0 HG21 VAL A 20 -4.131 -0.067 -13.236 1.00 22.44 H new ATOM 0 HG22 VAL A 20 -2.840 0.190 -12.038 1.00 22.44 H new ATOM 0 HG23 VAL A 20 -2.634 0.773 -13.706 1.00 22.44 H new ATOM 332 N CYS A 21 -0.377 0.000 -11.300 1.00 34.22 N ATOM 333 CA CYS A 21 -0.078 0.225 -9.891 1.00 13.42 C ATOM 334 C CYS A 21 -1.302 0.764 -9.154 1.00 63.45 C ATOM 335 O CYS A 21 -1.944 1.713 -9.605 1.00 1.35 O ATOM 336 CB CYS A 21 1.089 1.204 -9.746 1.00 21.41 C ATOM 337 SG CYS A 21 2.240 0.793 -8.395 1.00 20.21 S ATOM 0 H CYS A 21 -0.398 0.848 -11.867 1.00 34.22 H new ATOM 0 HA CYS A 21 0.200 -0.731 -9.447 1.00 13.42 H new ATOM 0 HB2 CYS A 21 1.643 1.234 -10.684 1.00 21.41 H new ATOM 0 HB3 CYS A 21 0.691 2.205 -9.578 1.00 21.41 H new ATOM 342 N THR A 22 -1.619 0.150 -8.018 1.00 52.25 N ATOM 343 CA THR A 22 -2.765 0.566 -7.220 1.00 11.13 C ATOM 344 C THR A 22 -4.059 0.462 -8.019 1.00 11.41 C ATOM 345 O THR A 22 -5.066 -0.046 -7.526 1.00 15.34 O ATOM 346 CB THR A 22 -2.602 2.012 -6.714 1.00 31.35 C ATOM 347 OG1 THR A 22 -1.257 2.456 -6.924 1.00 32.30 O ATOM 348 CG2 THR A 22 -2.949 2.110 -5.235 1.00 65.25 C ATOM 0 H THR A 22 -1.098 -0.637 -7.631 1.00 52.25 H new ATOM 0 HA THR A 22 -2.815 -0.107 -6.364 1.00 11.13 H new ATOM 0 HB THR A 22 -3.286 2.649 -7.275 1.00 31.35 H new ATOM 0 HG1 THR A 22 -1.162 3.376 -6.601 1.00 32.30 H new ATOM 0 HG21 THR A 22 -2.827 3.140 -4.900 1.00 65.25 H new ATOM 0 HG22 THR A 22 -3.983 1.799 -5.082 1.00 65.25 H new ATOM 0 HG23 THR A 22 -2.287 1.461 -4.662 1.00 65.25 H new TER 356 THR A 22