USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 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 LEU N :NH3+ -129:sc= -1.04 (180deg=-3.47!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.238 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 34:sc= 1.1 USER MOD Single : A 13 THR OG1 : rot -92:sc= 0.346 USER MOD Single : A 15 THR OG1 : rot -53:sc= 0.922 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.294 0.999 0.817 1.00 53.41 N ATOM 2 CA LEU A 1 2.783 0.873 -0.551 1.00 64.54 C ATOM 3 C LEU A 1 1.986 -0.176 -1.320 1.00 22.51 C ATOM 4 O LEU A 1 1.438 -1.109 -0.732 1.00 23.01 O ATOM 5 CB LEU A 1 4.268 0.502 -0.551 1.00 15.15 C ATOM 6 CG LEU A 1 5.247 1.656 -0.335 1.00 2.12 C ATOM 7 CD1 LEU A 1 5.072 2.713 -1.414 1.00 5.42 C ATOM 8 CD2 LEU A 1 5.058 2.265 1.047 1.00 40.11 C ATOM 0 H1 LEU A 1 2.111 2.001 1.029 1.00 53.41 H new ATOM 0 H2 LEU A 1 1.413 0.456 0.922 1.00 53.41 H new ATOM 0 H3 LEU A 1 3.009 0.630 1.476 1.00 53.41 H new ATOM 0 HA LEU A 1 2.655 1.836 -1.046 1.00 64.54 H new ATOM 0 HB2 LEU A 1 4.436 -0.242 0.228 1.00 15.15 H new ATOM 0 HB3 LEU A 1 4.503 0.026 -1.503 1.00 15.15 H new ATOM 0 HG LEU A 1 6.262 1.263 -0.401 1.00 2.12 H new ATOM 0 HD11 LEU A 1 5.777 3.527 -1.244 1.00 5.42 H new ATOM 0 HD12 LEU A 1 5.259 2.269 -2.392 1.00 5.42 H new ATOM 0 HD13 LEU A 1 4.054 3.102 -1.381 1.00 5.42 H new ATOM 0 HD21 LEU A 1 5.763 3.085 1.183 1.00 40.11 H new ATOM 0 HD22 LEU A 1 4.040 2.643 1.142 1.00 40.11 H new ATOM 0 HD23 LEU A 1 5.235 1.504 1.807 1.00 40.11 H new ATOM 20 N VAL A 2 1.927 -0.019 -2.639 1.00 2.35 N ATOM 21 CA VAL A 2 1.200 -0.954 -3.489 1.00 1.24 C ATOM 22 C VAL A 2 2.065 -1.426 -4.651 1.00 64.44 C ATOM 23 O VAL A 2 2.025 -2.596 -5.033 1.00 23.20 O ATOM 24 CB VAL A 2 -0.088 -0.320 -4.046 1.00 74.31 C ATOM 25 CG1 VAL A 2 -0.868 -1.333 -4.870 1.00 74.22 C ATOM 26 CG2 VAL A 2 -0.943 0.231 -2.915 1.00 33.41 C ATOM 0 H VAL A 2 2.374 0.747 -3.142 1.00 2.35 H new ATOM 0 HA VAL A 2 0.936 -1.809 -2.866 1.00 1.24 H new ATOM 0 HB VAL A 2 0.188 0.508 -4.698 1.00 74.31 H new ATOM 0 HG11 VAL A 2 -1.775 -0.867 -5.256 1.00 74.22 H new ATOM 0 HG12 VAL A 2 -0.254 -1.675 -5.703 1.00 74.22 H new ATOM 0 HG13 VAL A 2 -1.135 -2.184 -4.243 1.00 74.22 H new ATOM 0 HG21 VAL A 2 -1.849 0.675 -3.327 1.00 33.41 H new ATOM 0 HG22 VAL A 2 -1.212 -0.577 -2.235 1.00 33.41 H new ATOM 0 HG23 VAL A 2 -0.381 0.991 -2.371 1.00 33.41 H new ATOM 36 N ARG A 3 2.848 -0.509 -5.211 1.00 34.03 N ATOM 37 CA ARG A 3 3.723 -0.832 -6.331 1.00 52.42 C ATOM 38 C ARG A 3 4.902 -1.684 -5.872 1.00 3.21 C ATOM 39 O ARG A 3 5.251 -2.676 -6.512 1.00 41.13 O ATOM 40 CB ARG A 3 4.233 0.450 -6.993 1.00 31.11 C ATOM 41 CG ARG A 3 4.352 0.349 -8.505 1.00 34.02 C ATOM 42 CD ARG A 3 2.987 0.395 -9.175 1.00 63.00 C ATOM 43 NE ARG A 3 3.035 1.073 -10.467 1.00 50.54 N ATOM 44 CZ ARG A 3 3.159 2.389 -10.603 1.00 1.14 C ATOM 45 NH1 ARG A 3 3.248 3.164 -9.530 1.00 61.41 N ATOM 46 NH2 ARG A 3 3.195 2.932 -11.813 1.00 10.54 N ATOM 0 H ARG A 3 2.894 0.464 -4.907 1.00 34.03 H new ATOM 0 HA ARG A 3 3.146 -1.404 -7.058 1.00 52.42 H new ATOM 0 HB2 ARG A 3 3.560 1.270 -6.744 1.00 31.11 H new ATOM 0 HB3 ARG A 3 5.208 0.701 -6.576 1.00 31.11 H new ATOM 0 HG2 ARG A 3 4.969 1.166 -8.878 1.00 34.02 H new ATOM 0 HG3 ARG A 3 4.858 -0.579 -8.770 1.00 34.02 H new ATOM 0 HD2 ARG A 3 2.616 -0.621 -9.312 1.00 63.00 H new ATOM 0 HD3 ARG A 3 2.280 0.907 -8.523 1.00 63.00 H new ATOM 0 HE ARG A 3 2.970 0.505 -11.312 1.00 50.54 H new ATOM 0 HH11 ARG A 3 3.221 2.750 -8.598 1.00 61.41 H new ATOM 0 HH12 ARG A 3 3.343 4.174 -9.637 1.00 61.41 H new ATOM 0 HH21 ARG A 3 3.127 2.339 -12.640 1.00 10.54 H new ATOM 0 HH22 ARG A 3 3.290 3.942 -11.916 1.00 10.54 H new ATOM 60 N TYR A 4 5.512 -1.290 -4.760 1.00 4.23 N ATOM 61 CA TYR A 4 6.654 -2.015 -4.216 1.00 64.33 C ATOM 62 C TYR A 4 6.196 -3.134 -3.285 1.00 44.41 C ATOM 63 O TYR A 4 5.010 -3.455 -3.217 1.00 75.43 O ATOM 64 CB TYR A 4 7.582 -1.059 -3.465 1.00 64.12 C ATOM 65 CG TYR A 4 7.736 0.287 -4.136 1.00 14.53 C ATOM 66 CD1 TYR A 4 8.197 0.386 -5.443 1.00 20.13 C ATOM 67 CD2 TYR A 4 7.420 1.461 -3.462 1.00 42.03 C ATOM 68 CE1 TYR A 4 8.339 1.614 -6.059 1.00 64.03 C ATOM 69 CE2 TYR A 4 7.558 2.693 -4.071 1.00 51.25 C ATOM 70 CZ TYR A 4 8.018 2.765 -5.370 1.00 21.52 C ATOM 71 OH TYR A 4 8.158 3.990 -5.980 1.00 1.14 O ATOM 0 H TYR A 4 5.235 -0.472 -4.217 1.00 4.23 H new ATOM 0 HA TYR A 4 7.199 -2.460 -5.049 1.00 64.33 H new ATOM 0 HB2 TYR A 4 7.198 -0.911 -2.456 1.00 64.12 H new ATOM 0 HB3 TYR A 4 8.564 -1.521 -3.367 1.00 64.12 H new ATOM 0 HD1 TYR A 4 8.449 -0.513 -5.987 1.00 20.13 H new ATOM 0 HD2 TYR A 4 7.060 1.409 -2.445 1.00 42.03 H new ATOM 0 HE1 TYR A 4 8.700 1.673 -7.075 1.00 64.03 H new ATOM 0 HE2 TYR A 4 7.307 3.595 -3.533 1.00 51.25 H new ATOM 0 HH TYR A 4 7.888 4.698 -5.358 1.00 1.14 H new ATOM 81 N THR A 5 7.147 -3.724 -2.567 1.00 1.51 N ATOM 82 CA THR A 5 6.844 -4.806 -1.640 1.00 34.15 C ATOM 83 C THR A 5 5.820 -4.368 -0.599 1.00 13.32 C ATOM 84 O THR A 5 5.487 -3.187 -0.499 1.00 0.52 O ATOM 85 CB THR A 5 8.112 -5.300 -0.919 1.00 20.43 C ATOM 86 OG1 THR A 5 7.808 -6.455 -0.128 1.00 13.20 O ATOM 87 CG2 THR A 5 8.690 -4.209 -0.031 1.00 11.05 C ATOM 0 H THR A 5 8.134 -3.470 -2.610 1.00 1.51 H new ATOM 0 HA THR A 5 6.430 -5.622 -2.232 1.00 34.15 H new ATOM 0 HB THR A 5 8.853 -5.562 -1.674 1.00 20.43 H new ATOM 0 HG1 THR A 5 8.620 -6.764 0.326 1.00 13.20 H new ATOM 0 HG21 THR A 5 9.585 -4.582 0.468 1.00 11.05 H new ATOM 0 HG22 THR A 5 8.948 -3.343 -0.640 1.00 11.05 H new ATOM 0 HG23 THR A 5 7.952 -3.920 0.717 1.00 11.05 H new ATOM 95 N LYS A 6 5.323 -5.326 0.176 1.00 72.12 N ATOM 96 CA LYS A 6 4.337 -5.040 1.212 1.00 44.54 C ATOM 97 C LYS A 6 4.988 -4.346 2.405 1.00 71.55 C ATOM 98 O LYS A 6 4.303 -3.893 3.322 1.00 41.03 O ATOM 99 CB LYS A 6 3.656 -6.332 1.668 1.00 4.20 C ATOM 100 CG LYS A 6 2.286 -6.112 2.286 1.00 44.20 C ATOM 101 CD LYS A 6 1.191 -6.128 1.233 1.00 12.33 C ATOM 102 CE LYS A 6 1.020 -4.762 0.586 1.00 63.14 C ATOM 103 NZ LYS A 6 -0.376 -4.540 0.119 1.00 14.14 N ATOM 0 H LYS A 6 5.587 -6.309 0.106 1.00 72.12 H new ATOM 0 HA LYS A 6 3.586 -4.371 0.790 1.00 44.54 H new ATOM 0 HB2 LYS A 6 3.557 -7.002 0.814 1.00 4.20 H new ATOM 0 HB3 LYS A 6 4.296 -6.834 2.393 1.00 4.20 H new ATOM 0 HG2 LYS A 6 2.091 -6.887 3.027 1.00 44.20 H new ATOM 0 HG3 LYS A 6 2.272 -5.158 2.812 1.00 44.20 H new ATOM 0 HD2 LYS A 6 1.431 -6.867 0.468 1.00 12.33 H new ATOM 0 HD3 LYS A 6 0.250 -6.436 1.689 1.00 12.33 H new ATOM 0 HE2 LYS A 6 1.292 -3.985 1.301 1.00 63.14 H new ATOM 0 HE3 LYS A 6 1.704 -4.672 -0.258 1.00 63.14 H new ATOM 0 HZ1 LYS A 6 -0.451 -3.598 -0.316 1.00 14.14 H new ATOM 0 HZ2 LYS A 6 -0.627 -5.266 -0.582 1.00 14.14 H new ATOM 0 HZ3 LYS A 6 -1.027 -4.601 0.928 1.00 14.14 H new ATOM 117 N LYS A 7 6.314 -4.266 2.386 1.00 60.45 N ATOM 118 CA LYS A 7 7.058 -3.626 3.464 1.00 71.02 C ATOM 119 C LYS A 7 7.587 -2.264 3.026 1.00 61.23 C ATOM 120 O LYS A 7 7.344 -1.825 1.901 1.00 25.05 O ATOM 121 CB LYS A 7 8.220 -4.517 3.909 1.00 34.30 C ATOM 122 CG LYS A 7 8.369 -4.613 5.417 1.00 22.05 C ATOM 123 CD LYS A 7 7.633 -5.819 5.976 1.00 74.25 C ATOM 124 CE LYS A 7 6.125 -5.651 5.866 1.00 71.32 C ATOM 125 NZ LYS A 7 5.394 -6.827 6.415 1.00 4.24 N ATOM 0 H LYS A 7 6.896 -4.637 1.635 1.00 60.45 H new ATOM 0 HA LYS A 7 6.378 -3.480 4.303 1.00 71.02 H new ATOM 0 HB2 LYS A 7 8.076 -5.518 3.502 1.00 34.30 H new ATOM 0 HB3 LYS A 7 9.147 -4.131 3.485 1.00 34.30 H new ATOM 0 HG2 LYS A 7 9.426 -4.679 5.675 1.00 22.05 H new ATOM 0 HG3 LYS A 7 7.984 -3.704 5.880 1.00 22.05 H new ATOM 0 HD2 LYS A 7 7.941 -6.716 5.438 1.00 74.25 H new ATOM 0 HD3 LYS A 7 7.909 -5.963 7.021 1.00 74.25 H new ATOM 0 HE2 LYS A 7 5.820 -4.752 6.401 1.00 71.32 H new ATOM 0 HE3 LYS A 7 5.851 -5.509 4.821 1.00 71.32 H new ATOM 0 HZ1 LYS A 7 4.370 -6.674 6.321 1.00 4.24 H new ATOM 0 HZ2 LYS A 7 5.666 -7.682 5.888 1.00 4.24 H new ATOM 0 HZ3 LYS A 7 5.636 -6.948 7.419 1.00 4.24 H new ATOM 139 N VAL A 8 8.313 -1.600 3.920 1.00 34.53 N ATOM 140 CA VAL A 8 8.878 -0.290 3.625 1.00 45.42 C ATOM 141 C VAL A 8 9.660 -0.311 2.316 1.00 1.21 C ATOM 142 O VAL A 8 10.464 -1.207 2.059 1.00 42.12 O ATOM 143 CB VAL A 8 9.807 0.189 4.757 1.00 52.01 C ATOM 144 CG1 VAL A 8 10.372 1.565 4.438 1.00 23.42 C ATOM 145 CG2 VAL A 8 9.064 0.203 6.084 1.00 11.33 C ATOM 0 H VAL A 8 8.523 -1.949 4.855 1.00 34.53 H new ATOM 0 HA VAL A 8 8.041 0.402 3.534 1.00 45.42 H new ATOM 0 HB VAL A 8 10.640 -0.509 4.840 1.00 52.01 H new ATOM 0 HG11 VAL A 8 11.026 1.887 5.249 1.00 23.42 H new ATOM 0 HG12 VAL A 8 10.941 1.518 3.510 1.00 23.42 H new ATOM 0 HG13 VAL A 8 9.554 2.277 4.327 1.00 23.42 H new ATOM 0 HG21 VAL A 8 9.735 0.544 6.873 1.00 11.33 H new ATOM 0 HG22 VAL A 8 8.211 0.878 6.016 1.00 11.33 H new ATOM 0 HG23 VAL A 8 8.713 -0.803 6.315 1.00 11.33 H new ATOM 155 N PRO A 9 9.421 0.700 1.468 1.00 73.05 N ATOM 156 CA PRO A 9 10.093 0.821 0.171 1.00 43.03 C ATOM 157 C PRO A 9 11.572 1.163 0.314 1.00 24.35 C ATOM 158 O PRO A 9 11.926 2.214 0.847 1.00 42.21 O ATOM 159 CB PRO A 9 9.344 1.968 -0.512 1.00 74.31 C ATOM 160 CG PRO A 9 8.789 2.778 0.608 1.00 2.13 C ATOM 161 CD PRO A 9 8.475 1.803 1.709 1.00 62.20 C ATOM 0 HA PRO A 9 10.070 -0.114 -0.388 1.00 43.03 H new ATOM 0 HB2 PRO A 9 10.012 2.561 -1.136 1.00 74.31 H new ATOM 0 HB3 PRO A 9 8.552 1.593 -1.160 1.00 74.31 H new ATOM 0 HG2 PRO A 9 9.508 3.526 0.942 1.00 2.13 H new ATOM 0 HG3 PRO A 9 7.893 3.315 0.295 1.00 2.13 H new ATOM 0 HD2 PRO A 9 8.619 2.248 2.693 1.00 62.20 H new ATOM 0 HD3 PRO A 9 7.441 1.463 1.662 1.00 62.20 H new ATOM 169 N GLN A 10 12.431 0.268 -0.164 1.00 31.11 N ATOM 170 CA GLN A 10 13.872 0.476 -0.088 1.00 1.03 C ATOM 171 C GLN A 10 14.557 0.015 -1.370 1.00 2.30 C ATOM 172 O GLN A 10 13.896 -0.332 -2.349 1.00 24.32 O ATOM 173 CB GLN A 10 14.454 -0.273 1.113 1.00 50.52 C ATOM 174 CG GLN A 10 13.822 0.120 2.439 1.00 64.33 C ATOM 175 CD GLN A 10 14.696 -0.230 3.627 1.00 11.03 C ATOM 176 OE1 GLN A 10 14.489 -1.250 4.286 1.00 44.05 O ATOM 177 NE2 GLN A 10 15.680 0.617 3.909 1.00 75.51 N ATOM 0 H GLN A 10 12.154 -0.608 -0.608 1.00 31.11 H new ATOM 0 HA GLN A 10 14.054 1.544 0.036 1.00 1.03 H new ATOM 0 HB2 GLN A 10 14.323 -1.344 0.961 1.00 50.52 H new ATOM 0 HB3 GLN A 10 15.527 -0.087 1.162 1.00 50.52 H new ATOM 0 HG2 GLN A 10 13.626 1.192 2.440 1.00 64.33 H new ATOM 0 HG3 GLN A 10 12.859 -0.380 2.541 1.00 64.33 H new ATOM 0 HE21 GLN A 10 15.816 1.450 3.336 1.00 75.51 H new ATOM 0 HE22 GLN A 10 16.300 0.434 4.698 1.00 75.51 H new ATOM 186 N VAL A 11 15.886 0.015 -1.358 1.00 5.41 N ATOM 187 CA VAL A 11 16.662 -0.403 -2.520 1.00 34.34 C ATOM 188 C VAL A 11 16.285 -1.816 -2.951 1.00 62.23 C ATOM 189 O VAL A 11 16.408 -2.172 -4.123 1.00 43.23 O ATOM 190 CB VAL A 11 18.174 -0.352 -2.234 1.00 1.45 C ATOM 191 CG1 VAL A 11 18.528 -1.260 -1.066 1.00 2.43 C ATOM 192 CG2 VAL A 11 18.964 -0.734 -3.476 1.00 23.32 C ATOM 0 H VAL A 11 16.448 0.300 -0.556 1.00 5.41 H new ATOM 0 HA VAL A 11 16.429 0.295 -3.324 1.00 34.34 H new ATOM 0 HB VAL A 11 18.440 0.669 -1.962 1.00 1.45 H new ATOM 0 HG11 VAL A 11 19.601 -1.211 -0.879 1.00 2.43 H new ATOM 0 HG12 VAL A 11 17.989 -0.935 -0.176 1.00 2.43 H new ATOM 0 HG13 VAL A 11 18.248 -2.286 -1.305 1.00 2.43 H new ATOM 0 HG21 VAL A 11 20.031 -0.693 -3.256 1.00 23.32 H new ATOM 0 HG22 VAL A 11 18.696 -1.745 -3.781 1.00 23.32 H new ATOM 0 HG23 VAL A 11 18.733 -0.038 -4.283 1.00 23.32 H new ATOM 202 N SER A 12 15.825 -2.618 -1.996 1.00 62.12 N ATOM 203 CA SER A 12 15.433 -3.994 -2.277 1.00 24.44 C ATOM 204 C SER A 12 13.916 -4.119 -2.367 1.00 35.53 C ATOM 205 O SER A 12 13.222 -4.158 -1.350 1.00 13.11 O ATOM 206 CB SER A 12 15.970 -4.931 -1.192 1.00 41.23 C ATOM 207 OG SER A 12 15.387 -4.641 0.066 1.00 11.02 O ATOM 0 H SER A 12 15.715 -2.339 -1.021 1.00 62.12 H new ATOM 0 HA SER A 12 15.861 -4.279 -3.238 1.00 24.44 H new ATOM 0 HB2 SER A 12 15.760 -5.965 -1.464 1.00 41.23 H new ATOM 0 HB3 SER A 12 17.054 -4.833 -1.126 1.00 41.23 H new ATOM 0 HG SER A 12 14.464 -4.337 -0.063 1.00 11.02 H new ATOM 213 N THR A 13 13.405 -4.183 -3.593 1.00 11.44 N ATOM 214 CA THR A 13 11.970 -4.302 -3.818 1.00 30.03 C ATOM 215 C THR A 13 11.677 -5.017 -5.132 1.00 21.23 C ATOM 216 O THR A 13 12.519 -5.090 -6.027 1.00 75.25 O ATOM 217 CB THR A 13 11.287 -2.921 -3.835 1.00 21.44 C ATOM 218 OG1 THR A 13 12.209 -1.925 -4.290 1.00 12.52 O ATOM 219 CG2 THR A 13 10.777 -2.553 -2.450 1.00 1.05 C ATOM 0 H THR A 13 13.964 -4.154 -4.445 1.00 11.44 H new ATOM 0 HA THR A 13 11.568 -4.888 -2.991 1.00 30.03 H new ATOM 0 HB THR A 13 10.438 -2.968 -4.517 1.00 21.44 H new ATOM 0 HG1 THR A 13 12.670 -1.530 -3.521 1.00 12.52 H new ATOM 0 HG21 THR A 13 10.299 -1.574 -2.487 1.00 1.05 H new ATOM 0 HG22 THR A 13 10.054 -3.298 -2.119 1.00 1.05 H new ATOM 0 HG23 THR A 13 11.613 -2.523 -1.751 1.00 1.05 H new ATOM 227 N PRO A 14 10.456 -5.558 -5.253 1.00 14.15 N ATOM 228 CA PRO A 14 10.023 -6.276 -6.455 1.00 64.31 C ATOM 229 C PRO A 14 9.838 -5.347 -7.650 1.00 35.21 C ATOM 230 O PRO A 14 9.688 -4.135 -7.490 1.00 72.35 O ATOM 231 CB PRO A 14 8.683 -6.888 -6.040 1.00 61.41 C ATOM 232 CG PRO A 14 8.182 -6.002 -4.953 1.00 1.41 C ATOM 233 CD PRO A 14 9.402 -5.509 -4.225 1.00 22.22 C ATOM 0 HA PRO A 14 10.760 -7.011 -6.778 1.00 64.31 H new ATOM 0 HB2 PRO A 14 7.986 -6.920 -6.878 1.00 61.41 H new ATOM 0 HB3 PRO A 14 8.807 -7.913 -5.690 1.00 61.41 H new ATOM 0 HG2 PRO A 14 7.608 -5.170 -5.361 1.00 1.41 H new ATOM 0 HG3 PRO A 14 7.519 -6.546 -4.280 1.00 1.41 H new ATOM 0 HD2 PRO A 14 9.261 -4.498 -3.842 1.00 22.22 H new ATOM 0 HD3 PRO A 14 9.644 -6.142 -3.371 1.00 22.22 H new ATOM 241 N THR A 15 9.848 -5.923 -8.848 1.00 55.44 N ATOM 242 CA THR A 15 9.681 -5.146 -10.070 1.00 72.14 C ATOM 243 C THR A 15 8.416 -5.558 -10.815 1.00 50.31 C ATOM 244 O THR A 15 8.404 -5.634 -12.044 1.00 61.44 O ATOM 245 CB THR A 15 10.891 -5.309 -11.009 1.00 3.41 C ATOM 246 OG1 THR A 15 10.736 -4.469 -12.159 1.00 21.34 O ATOM 247 CG2 THR A 15 11.044 -6.757 -11.449 1.00 4.22 C ATOM 0 H THR A 15 9.970 -6.925 -8.998 1.00 55.44 H new ATOM 0 HA THR A 15 9.600 -4.101 -9.771 1.00 72.14 H new ATOM 0 HB THR A 15 11.788 -5.015 -10.464 1.00 3.41 H new ATOM 0 HG1 THR A 15 9.869 -4.646 -12.579 1.00 21.34 H new ATOM 0 HG21 THR A 15 11.905 -6.847 -12.111 1.00 4.22 H new ATOM 0 HG22 THR A 15 11.192 -7.390 -10.574 1.00 4.22 H new ATOM 0 HG23 THR A 15 10.145 -7.074 -11.978 1.00 4.22 H new ATOM 255 N LEU A 16 7.352 -5.821 -10.064 1.00 63.12 N ATOM 256 CA LEU A 16 6.080 -6.225 -10.654 1.00 4.51 C ATOM 257 C LEU A 16 4.928 -5.411 -10.073 1.00 24.24 C ATOM 258 O LEU A 16 4.762 -5.334 -8.855 1.00 51.25 O ATOM 259 CB LEU A 16 5.837 -7.716 -10.418 1.00 73.10 C ATOM 260 CG LEU A 16 6.925 -8.663 -10.926 1.00 3.55 C ATOM 261 CD1 LEU A 16 6.626 -10.094 -10.507 1.00 11.40 C ATOM 262 CD2 LEU A 16 7.055 -8.563 -12.438 1.00 62.54 C ATOM 0 H LEU A 16 7.345 -5.762 -9.046 1.00 63.12 H new ATOM 0 HA LEU A 16 6.128 -6.037 -11.727 1.00 4.51 H new ATOM 0 HB2 LEU A 16 5.713 -7.878 -9.347 1.00 73.10 H new ATOM 0 HB3 LEU A 16 4.895 -7.990 -10.893 1.00 73.10 H new ATOM 0 HG LEU A 16 7.875 -8.368 -10.480 1.00 3.55 H new ATOM 0 HD11 LEU A 16 7.411 -10.753 -10.878 1.00 11.40 H new ATOM 0 HD12 LEU A 16 6.585 -10.154 -9.419 1.00 11.40 H new ATOM 0 HD13 LEU A 16 5.667 -10.402 -10.923 1.00 11.40 H new ATOM 0 HD21 LEU A 16 7.834 -9.244 -12.782 1.00 62.54 H new ATOM 0 HD22 LEU A 16 6.107 -8.832 -12.903 1.00 62.54 H new ATOM 0 HD23 LEU A 16 7.318 -7.542 -12.714 1.00 62.54 H new TER 274 LEU A 16