USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 66:sc= 0.402 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.385 -1.231 -0.488 1.00 53.32 N ATOM 2 CA GLY A 1 1.846 -0.427 -1.605 1.00 2.23 C ATOM 3 C GLY A 1 0.960 -0.568 -2.826 1.00 53.31 C ATOM 4 O GLY A 1 -0.236 -0.277 -2.771 1.00 5.45 O ATOM 0 H1 GLY A 1 2.024 -1.099 0.322 1.00 53.32 H new ATOM 0 H2 GLY A 1 0.424 -0.936 -0.222 1.00 53.32 H new ATOM 0 H3 GLY A 1 1.376 -2.234 -0.763 1.00 53.32 H new ATOM 0 HA2 GLY A 1 1.881 0.620 -1.305 1.00 2.23 H new ATOM 0 HA3 GLY A 1 2.864 -0.719 -1.863 1.00 2.23 H new ATOM 8 N ILE A 2 1.546 -1.013 -3.932 1.00 75.52 N ATOM 9 CA ILE A 2 0.800 -1.191 -5.172 1.00 64.33 C ATOM 10 C ILE A 2 -0.356 -2.167 -4.984 1.00 20.34 C ATOM 11 O ILE A 2 -1.328 -2.148 -5.737 1.00 51.43 O ATOM 12 CB ILE A 2 1.709 -1.702 -6.306 1.00 75.05 C ATOM 13 CG1 ILE A 2 2.790 -0.669 -6.627 1.00 44.25 C ATOM 14 CG2 ILE A 2 0.883 -2.015 -7.546 1.00 22.14 C ATOM 15 CD1 ILE A 2 3.818 -1.160 -7.623 1.00 5.44 C ATOM 0 H ILE A 2 2.534 -1.257 -3.995 1.00 75.52 H new ATOM 0 HA ILE A 2 0.405 -0.213 -5.446 1.00 64.33 H new ATOM 0 HB ILE A 2 2.196 -2.619 -5.976 1.00 75.05 H new ATOM 0 HG12 ILE A 2 2.316 0.231 -7.020 1.00 44.25 H new ATOM 0 HG13 ILE A 2 3.296 -0.386 -5.704 1.00 44.25 H new ATOM 0 HG21 ILE A 2 1.539 -2.375 -8.339 1.00 22.14 H new ATOM 0 HG22 ILE A 2 0.146 -2.782 -7.308 1.00 22.14 H new ATOM 0 HG23 ILE A 2 0.372 -1.112 -7.880 1.00 22.14 H new ATOM 0 HD11 ILE A 2 4.553 -0.376 -7.803 1.00 5.44 H new ATOM 0 HD12 ILE A 2 4.319 -2.042 -7.224 1.00 5.44 H new ATOM 0 HD13 ILE A 2 3.323 -1.416 -8.560 1.00 5.44 H new ATOM 27 N GLY A 3 -0.244 -3.020 -3.970 1.00 20.51 N ATOM 28 CA GLY A 3 -1.288 -3.991 -3.699 1.00 22.53 C ATOM 29 C GLY A 3 -2.664 -3.360 -3.633 1.00 53.12 C ATOM 30 O GLY A 3 -3.668 -4.007 -3.934 1.00 2.13 O ATOM 0 H GLY A 3 0.551 -3.056 -3.332 1.00 20.51 H new ATOM 0 HA2 GLY A 3 -1.279 -4.756 -4.476 1.00 22.53 H new ATOM 0 HA3 GLY A 3 -1.076 -4.493 -2.755 1.00 22.53 H new ATOM 34 N LYS A 4 -2.714 -2.092 -3.238 1.00 23.43 N ATOM 35 CA LYS A 4 -3.977 -1.372 -3.133 1.00 1.14 C ATOM 36 C LYS A 4 -4.360 -0.747 -4.470 1.00 43.14 C ATOM 37 O LYS A 4 -5.541 -0.596 -4.781 1.00 75.41 O ATOM 38 CB LYS A 4 -3.880 -0.286 -2.059 1.00 54.41 C ATOM 39 CG LYS A 4 -2.821 0.764 -2.349 1.00 20.40 C ATOM 40 CD LYS A 4 -3.430 2.150 -2.478 1.00 63.21 C ATOM 41 CE LYS A 4 -3.186 2.984 -1.230 1.00 1.11 C ATOM 42 NZ LYS A 4 -2.905 4.408 -1.561 1.00 45.40 N ATOM 0 H LYS A 4 -1.893 -1.542 -2.985 1.00 23.43 H new ATOM 0 HA LYS A 4 -4.751 -2.086 -2.851 1.00 1.14 H new ATOM 0 HB2 LYS A 4 -4.849 0.204 -1.962 1.00 54.41 H new ATOM 0 HB3 LYS A 4 -3.662 -0.754 -1.099 1.00 54.41 H new ATOM 0 HG2 LYS A 4 -2.080 0.764 -1.550 1.00 20.40 H new ATOM 0 HG3 LYS A 4 -2.297 0.509 -3.270 1.00 20.40 H new ATOM 0 HD2 LYS A 4 -3.004 2.656 -3.344 1.00 63.21 H new ATOM 0 HD3 LYS A 4 -4.502 2.063 -2.655 1.00 63.21 H new ATOM 0 HE2 LYS A 4 -4.059 2.928 -0.579 1.00 1.11 H new ATOM 0 HE3 LYS A 4 -2.346 2.568 -0.674 1.00 1.11 H new ATOM 0 HZ1 LYS A 4 -2.744 4.943 -0.684 1.00 45.40 H new ATOM 0 HZ2 LYS A 4 -2.057 4.464 -2.161 1.00 45.40 H new ATOM 0 HZ3 LYS A 4 -3.717 4.813 -2.070 1.00 45.40 H new ATOM 56 N PHE A 5 -3.353 -0.386 -5.259 1.00 40.31 N ATOM 57 CA PHE A 5 -3.584 0.223 -6.564 1.00 75.41 C ATOM 58 C PHE A 5 -4.247 -0.769 -7.516 1.00 52.43 C ATOM 59 O PHE A 5 -5.169 -0.417 -8.254 1.00 32.33 O ATOM 60 CB PHE A 5 -2.265 0.717 -7.161 1.00 73.33 C ATOM 61 CG PHE A 5 -2.441 1.528 -8.413 1.00 64.12 C ATOM 62 CD1 PHE A 5 -3.675 2.069 -8.737 1.00 24.40 C ATOM 63 CD2 PHE A 5 -1.371 1.750 -9.266 1.00 14.10 C ATOM 64 CE1 PHE A 5 -3.839 2.815 -9.889 1.00 23.42 C ATOM 65 CE2 PHE A 5 -1.529 2.496 -10.419 1.00 74.20 C ATOM 66 CZ PHE A 5 -2.765 3.030 -10.730 1.00 64.42 C ATOM 0 H PHE A 5 -2.369 -0.505 -5.017 1.00 40.31 H new ATOM 0 HA PHE A 5 -4.253 1.073 -6.428 1.00 75.41 H new ATOM 0 HB2 PHE A 5 -1.742 1.319 -6.418 1.00 73.33 H new ATOM 0 HB3 PHE A 5 -1.630 -0.142 -7.380 1.00 73.33 H new ATOM 0 HD1 PHE A 5 -4.518 1.906 -8.082 1.00 24.40 H new ATOM 0 HD2 PHE A 5 -0.403 1.335 -9.027 1.00 14.10 H new ATOM 0 HE1 PHE A 5 -4.806 3.229 -10.131 1.00 23.42 H new ATOM 0 HE2 PHE A 5 -0.688 2.661 -11.076 1.00 74.20 H new ATOM 0 HZ PHE A 5 -2.891 3.615 -11.629 1.00 64.42 H new ATOM 76 N LEU A 6 -3.771 -2.008 -7.496 1.00 23.45 N ATOM 77 CA LEU A 6 -4.316 -3.052 -8.357 1.00 23.10 C ATOM 78 C LEU A 6 -5.594 -3.636 -7.763 1.00 41.35 C ATOM 79 O LEU A 6 -6.497 -4.048 -8.491 1.00 74.11 O ATOM 80 CB LEU A 6 -3.283 -4.161 -8.563 1.00 62.43 C ATOM 81 CG LEU A 6 -3.410 -4.964 -9.858 1.00 62.25 C ATOM 82 CD1 LEU A 6 -4.689 -5.786 -9.854 1.00 31.55 C ATOM 83 CD2 LEU A 6 -3.373 -4.038 -11.066 1.00 34.44 C ATOM 0 H LEU A 6 -3.008 -2.315 -6.893 1.00 23.45 H new ATOM 0 HA LEU A 6 -4.557 -2.604 -9.321 1.00 23.10 H new ATOM 0 HB2 LEU A 6 -2.289 -3.715 -8.532 1.00 62.43 H new ATOM 0 HB3 LEU A 6 -3.349 -4.852 -7.723 1.00 62.43 H new ATOM 0 HG LEU A 6 -2.564 -5.648 -9.923 1.00 62.25 H new ATOM 0 HD11 LEU A 6 -4.762 -6.350 -10.784 1.00 31.55 H new ATOM 0 HD12 LEU A 6 -4.675 -6.476 -9.010 1.00 31.55 H new ATOM 0 HD13 LEU A 6 -5.548 -5.121 -9.765 1.00 31.55 H new ATOM 0 HD21 LEU A 6 -3.465 -4.627 -11.979 1.00 34.44 H new ATOM 0 HD22 LEU A 6 -4.199 -3.329 -11.007 1.00 34.44 H new ATOM 0 HD23 LEU A 6 -2.429 -3.494 -11.079 1.00 34.44 H new ATOM 95 N LYS A 7 -5.664 -3.666 -6.437 1.00 11.30 N ATOM 96 CA LYS A 7 -6.833 -4.195 -5.744 1.00 24.01 C ATOM 97 C LYS A 7 -7.997 -3.211 -5.810 1.00 65.43 C ATOM 98 O LYS A 7 -9.152 -3.610 -5.957 1.00 52.35 O ATOM 99 CB LYS A 7 -6.491 -4.499 -4.284 1.00 23.24 C ATOM 100 CG LYS A 7 -7.626 -5.156 -3.517 1.00 41.41 C ATOM 101 CD LYS A 7 -7.352 -5.175 -2.023 1.00 3.03 C ATOM 102 CE LYS A 7 -6.095 -5.967 -1.697 1.00 4.21 C ATOM 103 NZ LYS A 7 -6.376 -7.097 -0.768 1.00 43.54 N ATOM 0 H LYS A 7 -4.925 -3.330 -5.820 1.00 11.30 H new ATOM 0 HA LYS A 7 -7.132 -5.118 -6.241 1.00 24.01 H new ATOM 0 HB2 LYS A 7 -5.618 -5.150 -4.252 1.00 23.24 H new ATOM 0 HB3 LYS A 7 -6.215 -3.571 -3.783 1.00 23.24 H new ATOM 0 HG2 LYS A 7 -8.555 -4.620 -3.711 1.00 41.41 H new ATOM 0 HG3 LYS A 7 -7.766 -6.176 -3.875 1.00 41.41 H new ATOM 0 HD2 LYS A 7 -7.244 -4.153 -1.659 1.00 3.03 H new ATOM 0 HD3 LYS A 7 -8.204 -5.611 -1.501 1.00 3.03 H new ATOM 0 HE2 LYS A 7 -5.661 -6.354 -2.619 1.00 4.21 H new ATOM 0 HE3 LYS A 7 -5.354 -5.304 -1.249 1.00 4.21 H new ATOM 0 HZ1 LYS A 7 -5.494 -7.612 -0.571 1.00 43.54 H new ATOM 0 HZ2 LYS A 7 -6.767 -6.726 0.122 1.00 43.54 H new ATOM 0 HZ3 LYS A 7 -7.064 -7.743 -1.205 1.00 43.54 H new ATOM 117 N LYS A 8 -7.684 -1.924 -5.702 1.00 74.43 N ATOM 118 CA LYS A 8 -8.703 -0.883 -5.753 1.00 13.42 C ATOM 119 C LYS A 8 -9.062 -0.541 -7.196 1.00 25.43 C ATOM 120 O LYS A 8 -10.154 -0.049 -7.474 1.00 35.12 O ATOM 121 CB LYS A 8 -8.215 0.373 -5.027 1.00 23.11 C ATOM 122 CG LYS A 8 -9.155 1.558 -5.162 1.00 10.14 C ATOM 123 CD LYS A 8 -10.535 1.241 -4.609 1.00 64.13 C ATOM 124 CE LYS A 8 -11.627 1.578 -5.612 1.00 14.10 C ATOM 125 NZ LYS A 8 -12.400 2.784 -5.205 1.00 55.23 N ATOM 0 H LYS A 8 -6.733 -1.577 -5.579 1.00 74.43 H new ATOM 0 HA LYS A 8 -9.596 -1.260 -5.255 1.00 13.42 H new ATOM 0 HB2 LYS A 8 -8.083 0.143 -3.970 1.00 23.11 H new ATOM 0 HB3 LYS A 8 -7.236 0.651 -5.417 1.00 23.11 H new ATOM 0 HG2 LYS A 8 -8.739 2.416 -4.634 1.00 10.14 H new ATOM 0 HG3 LYS A 8 -9.239 1.840 -6.212 1.00 10.14 H new ATOM 0 HD2 LYS A 8 -10.591 0.184 -4.350 1.00 64.13 H new ATOM 0 HD3 LYS A 8 -10.698 1.803 -3.689 1.00 64.13 H new ATOM 0 HE2 LYS A 8 -11.181 1.746 -6.592 1.00 14.10 H new ATOM 0 HE3 LYS A 8 -12.304 0.729 -5.711 1.00 14.10 H new ATOM 0 HZ1 LYS A 8 -13.135 2.981 -5.914 1.00 55.23 H new ATOM 0 HZ2 LYS A 8 -12.847 2.615 -4.281 1.00 55.23 H new ATOM 0 HZ3 LYS A 8 -11.759 3.600 -5.135 1.00 55.23 H new ATOM 139 N ALA A 9 -8.134 -0.808 -8.110 1.00 11.43 N ATOM 140 CA ALA A 9 -8.354 -0.532 -9.524 1.00 11.11 C ATOM 141 C ALA A 9 -9.570 -1.289 -10.048 1.00 65.03 C ATOM 142 O ALA A 9 -10.136 -0.935 -11.083 1.00 30.14 O ATOM 143 CB ALA A 9 -7.116 -0.894 -10.331 1.00 10.40 C ATOM 0 H ALA A 9 -7.223 -1.215 -7.896 1.00 11.43 H new ATOM 0 HA ALA A 9 -8.547 0.535 -9.635 1.00 11.11 H new ATOM 0 HB1 ALA A 9 -7.294 -0.683 -11.385 1.00 10.40 H new ATOM 0 HB2 ALA A 9 -6.268 -0.305 -9.981 1.00 10.40 H new ATOM 0 HB3 ALA A 9 -6.897 -1.954 -10.205 1.00 10.40 H new ATOM 149 N LYS A 10 -9.966 -2.334 -9.329 1.00 4.41 N ATOM 150 CA LYS A 10 -11.114 -3.141 -9.721 1.00 35.54 C ATOM 151 C LYS A 10 -12.340 -2.265 -9.957 1.00 74.34 C ATOM 152 O LYS A 10 -12.887 -2.229 -11.060 1.00 42.21 O ATOM 153 CB LYS A 10 -11.421 -4.185 -8.644 1.00 63.21 C ATOM 154 CG LYS A 10 -10.309 -5.201 -8.448 1.00 62.33 C ATOM 155 CD LYS A 10 -10.439 -5.921 -7.116 1.00 53.04 C ATOM 156 CE LYS A 10 -10.968 -7.336 -7.297 1.00 3.22 C ATOM 157 NZ LYS A 10 -11.611 -7.850 -6.056 1.00 70.01 N ATOM 0 H LYS A 10 -9.508 -2.642 -8.471 1.00 4.41 H new ATOM 0 HA LYS A 10 -10.867 -3.650 -10.653 1.00 35.54 H new ATOM 0 HB2 LYS A 10 -11.607 -3.676 -7.699 1.00 63.21 H new ATOM 0 HB3 LYS A 10 -12.339 -4.710 -8.910 1.00 63.21 H new ATOM 0 HG2 LYS A 10 -10.332 -5.928 -9.259 1.00 62.33 H new ATOM 0 HG3 LYS A 10 -9.343 -4.699 -8.498 1.00 62.33 H new ATOM 0 HD2 LYS A 10 -9.467 -5.955 -6.623 1.00 53.04 H new ATOM 0 HD3 LYS A 10 -11.109 -5.362 -6.463 1.00 53.04 H new ATOM 0 HE2 LYS A 10 -11.690 -7.352 -8.114 1.00 3.22 H new ATOM 0 HE3 LYS A 10 -10.149 -7.996 -7.582 1.00 3.22 H new ATOM 0 HZ1 LYS A 10 -11.958 -8.816 -6.220 1.00 70.01 H new ATOM 0 HZ2 LYS A 10 -10.916 -7.858 -5.283 1.00 70.01 H new ATOM 0 HZ3 LYS A 10 -12.409 -7.235 -5.798 1.00 70.01 H new ATOM 171 N LYS A 11 -12.767 -1.559 -8.916 1.00 75.30 N ATOM 172 CA LYS A 11 -13.927 -0.680 -9.011 1.00 31.54 C ATOM 173 C LYS A 11 -13.538 0.673 -9.596 1.00 3.35 C ATOM 174 O LYS A 11 -13.790 0.950 -10.767 1.00 61.24 O ATOM 175 CB LYS A 11 -14.561 -0.489 -7.631 1.00 12.40 C ATOM 176 CG LYS A 11 -15.512 -1.606 -7.238 1.00 12.30 C ATOM 177 CD LYS A 11 -16.502 -1.149 -6.179 1.00 43.10 C ATOM 178 CE LYS A 11 -15.800 -0.794 -4.877 1.00 52.20 C ATOM 179 NZ LYS A 11 -16.647 -1.097 -3.690 1.00 51.42 N ATOM 0 H LYS A 11 -12.327 -1.578 -7.996 1.00 75.30 H new ATOM 0 HA LYS A 11 -14.653 -1.147 -9.676 1.00 31.54 H new ATOM 0 HB2 LYS A 11 -13.770 -0.417 -6.884 1.00 12.40 H new ATOM 0 HB3 LYS A 11 -15.101 0.458 -7.616 1.00 12.40 H new ATOM 0 HG2 LYS A 11 -16.053 -1.951 -8.119 1.00 12.30 H new ATOM 0 HG3 LYS A 11 -14.942 -2.455 -6.862 1.00 12.30 H new ATOM 0 HD2 LYS A 11 -17.053 -0.283 -6.544 1.00 43.10 H new ATOM 0 HD3 LYS A 11 -17.232 -1.938 -5.997 1.00 43.10 H new ATOM 0 HE2 LYS A 11 -14.864 -1.348 -4.806 1.00 52.20 H new ATOM 0 HE3 LYS A 11 -15.544 0.265 -4.880 1.00 52.20 H new ATOM 0 HZ1 LYS A 11 -16.133 -0.841 -2.823 1.00 51.42 H new ATOM 0 HZ2 LYS A 11 -17.529 -0.549 -3.744 1.00 51.42 H new ATOM 0 HZ3 LYS A 11 -16.870 -2.113 -3.673 1.00 51.42 H new ATOM 193 N GLY A 12 -12.920 1.514 -8.771 1.00 21.21 N ATOM 194 CA GLY A 12 -12.504 2.828 -9.225 1.00 74.14 C ATOM 195 C GLY A 12 -11.000 3.009 -9.179 1.00 71.42 C ATOM 196 O GLY A 12 -10.432 3.266 -8.118 1.00 3.33 O ATOM 0 H GLY A 12 -12.700 1.308 -7.796 1.00 21.21 H new ATOM 0 HA2 GLY A 12 -12.854 2.984 -10.245 1.00 74.14 H new ATOM 0 HA3 GLY A 12 -12.977 3.590 -8.605 1.00 74.14 H new ATOM 200 N ILE A 13 -10.354 2.872 -10.332 1.00 63.20 N ATOM 201 CA ILE A 13 -8.906 3.021 -10.418 1.00 54.11 C ATOM 202 C ILE A 13 -8.515 4.481 -10.619 1.00 54.30 C ATOM 203 O ILE A 13 -7.501 4.941 -10.097 1.00 23.33 O ATOM 204 CB ILE A 13 -8.321 2.182 -11.569 1.00 72.40 C ATOM 205 CG1 ILE A 13 -6.797 2.112 -11.455 1.00 40.42 C ATOM 206 CG2 ILE A 13 -8.731 2.766 -12.912 1.00 75.15 C ATOM 207 CD1 ILE A 13 -6.080 3.122 -12.324 1.00 23.11 C ATOM 0 H ILE A 13 -10.810 2.658 -11.219 1.00 63.20 H new ATOM 0 HA ILE A 13 -8.495 2.664 -9.474 1.00 54.11 H new ATOM 0 HB ILE A 13 -8.718 1.169 -11.499 1.00 72.40 H new ATOM 0 HG12 ILE A 13 -6.511 2.271 -10.415 1.00 40.42 H new ATOM 0 HG13 ILE A 13 -6.466 1.110 -11.727 1.00 40.42 H new ATOM 0 HG21 ILE A 13 -8.310 2.162 -13.715 1.00 75.15 H new ATOM 0 HG22 ILE A 13 -9.818 2.768 -12.991 1.00 75.15 H new ATOM 0 HG23 ILE A 13 -8.360 3.788 -12.993 1.00 75.15 H new ATOM 0 HD11 ILE A 13 -5.003 3.015 -12.193 1.00 23.11 H new ATOM 0 HD12 ILE A 13 -6.337 2.950 -13.369 1.00 23.11 H new ATOM 0 HD13 ILE A 13 -6.383 4.129 -12.037 1.00 23.11 H new ATOM 219 N GLY A 14 -9.330 5.207 -11.379 1.00 43.32 N ATOM 220 CA GLY A 14 -9.053 6.609 -11.635 1.00 31.24 C ATOM 221 C GLY A 14 -8.722 7.374 -10.369 1.00 11.41 C ATOM 222 O GLY A 14 -8.029 8.390 -10.413 1.00 52.54 O ATOM 0 H GLY A 14 -10.177 4.850 -11.822 1.00 43.32 H new ATOM 0 HA2 GLY A 14 -8.220 6.690 -12.333 1.00 31.24 H new ATOM 0 HA3 GLY A 14 -9.918 7.065 -12.116 1.00 31.24 H new ATOM 226 N ALA A 15 -9.220 6.887 -9.237 1.00 63.01 N ATOM 227 CA ALA A 15 -8.973 7.532 -7.954 1.00 5.04 C ATOM 228 C ALA A 15 -7.582 7.194 -7.428 1.00 23.41 C ATOM 229 O ALA A 15 -6.843 8.074 -6.986 1.00 20.43 O ATOM 230 CB ALA A 15 -10.035 7.123 -6.944 1.00 24.51 C ATOM 0 H ALA A 15 -9.797 6.048 -9.183 1.00 63.01 H new ATOM 0 HA ALA A 15 -9.025 8.611 -8.102 1.00 5.04 H new ATOM 0 HB1 ALA A 15 -9.838 7.612 -5.990 1.00 24.51 H new ATOM 0 HB2 ALA A 15 -11.018 7.421 -7.309 1.00 24.51 H new ATOM 0 HB3 ALA A 15 -10.011 6.042 -6.809 1.00 24.51 H new ATOM 236 N VAL A 16 -7.231 5.912 -7.478 1.00 44.52 N ATOM 237 CA VAL A 16 -5.928 5.458 -7.007 1.00 62.23 C ATOM 238 C VAL A 16 -4.803 6.042 -7.854 1.00 3.20 C ATOM 239 O VAL A 16 -3.894 6.693 -7.336 1.00 33.24 O ATOM 240 CB VAL A 16 -5.828 3.921 -7.030 1.00 63.03 C ATOM 241 CG1 VAL A 16 -4.820 3.436 -5.999 1.00 72.22 C ATOM 242 CG2 VAL A 16 -7.193 3.295 -6.790 1.00 20.15 C ATOM 0 H VAL A 16 -7.831 5.170 -7.840 1.00 44.52 H new ATOM 0 HA VAL A 16 -5.824 5.807 -5.980 1.00 62.23 H new ATOM 0 HB VAL A 16 -5.480 3.611 -8.016 1.00 63.03 H new ATOM 0 HG11 VAL A 16 -4.763 2.348 -6.030 1.00 72.22 H new ATOM 0 HG12 VAL A 16 -3.840 3.857 -6.222 1.00 72.22 H new ATOM 0 HG13 VAL A 16 -5.134 3.755 -5.005 1.00 72.22 H new ATOM 0 HG21 VAL A 16 -7.104 2.209 -6.810 1.00 20.15 H new ATOM 0 HG22 VAL A 16 -7.572 3.610 -5.818 1.00 20.15 H new ATOM 0 HG23 VAL A 16 -7.883 3.616 -7.570 1.00 20.15 H new ATOM 252 N LEU A 17 -4.869 5.807 -9.160 1.00 31.23 N ATOM 253 CA LEU A 17 -3.856 6.311 -10.080 1.00 61.44 C ATOM 254 C LEU A 17 -3.734 7.828 -9.979 1.00 72.34 C ATOM 255 O LEU A 17 -2.659 8.390 -10.185 1.00 43.53 O ATOM 256 CB LEU A 17 -4.199 5.909 -11.516 1.00 43.52 C ATOM 257 CG LEU A 17 -3.183 6.312 -12.586 1.00 55.53 C ATOM 258 CD1 LEU A 17 -1.766 6.051 -12.102 1.00 64.14 C ATOM 259 CD2 LEU A 17 -3.452 5.566 -13.885 1.00 31.44 C ATOM 0 H LEU A 17 -5.614 5.271 -9.605 1.00 31.23 H new ATOM 0 HA LEU A 17 -2.898 5.870 -9.804 1.00 61.44 H new ATOM 0 HB2 LEU A 17 -4.322 4.827 -11.550 1.00 43.52 H new ATOM 0 HB3 LEU A 17 -5.163 6.348 -11.775 1.00 43.52 H new ATOM 0 HG LEU A 17 -3.288 7.380 -12.776 1.00 55.53 H new ATOM 0 HD11 LEU A 17 -1.057 6.344 -12.877 1.00 64.14 H new ATOM 0 HD12 LEU A 17 -1.577 6.632 -11.199 1.00 64.14 H new ATOM 0 HD13 LEU A 17 -1.646 4.990 -11.883 1.00 64.14 H new ATOM 0 HD21 LEU A 17 -2.720 5.865 -14.635 1.00 31.44 H new ATOM 0 HD22 LEU A 17 -3.375 4.493 -13.711 1.00 31.44 H new ATOM 0 HD23 LEU A 17 -4.454 5.805 -14.241 1.00 31.44 H new ATOM 271 N LYS A 18 -4.844 8.485 -9.659 1.00 23.11 N ATOM 272 CA LYS A 18 -4.862 9.937 -9.526 1.00 72.24 C ATOM 273 C LYS A 18 -3.982 10.388 -8.365 1.00 15.40 C ATOM 274 O LYS A 18 -3.168 11.301 -8.508 1.00 35.11 O ATOM 275 CB LYS A 18 -6.295 10.432 -9.317 1.00 40.24 C ATOM 276 CG LYS A 18 -6.382 11.903 -8.948 1.00 32.23 C ATOM 277 CD LYS A 18 -7.227 12.679 -9.944 1.00 41.11 C ATOM 278 CE LYS A 18 -6.652 12.592 -11.349 1.00 45.44 C ATOM 279 NZ LYS A 18 -6.255 13.930 -11.870 1.00 11.11 N ATOM 0 H LYS A 18 -5.743 8.035 -9.487 1.00 23.11 H new ATOM 0 HA LYS A 18 -4.466 10.367 -10.446 1.00 72.24 H new ATOM 0 HB2 LYS A 18 -6.867 10.260 -10.229 1.00 40.24 H new ATOM 0 HB3 LYS A 18 -6.764 9.840 -8.531 1.00 40.24 H new ATOM 0 HG2 LYS A 18 -6.809 12.004 -7.950 1.00 32.23 H new ATOM 0 HG3 LYS A 18 -5.380 12.329 -8.910 1.00 32.23 H new ATOM 0 HD2 LYS A 18 -8.245 12.289 -9.941 1.00 41.11 H new ATOM 0 HD3 LYS A 18 -7.285 13.723 -9.638 1.00 41.11 H new ATOM 0 HE2 LYS A 18 -5.785 11.931 -11.346 1.00 45.44 H new ATOM 0 HE3 LYS A 18 -7.390 12.147 -12.016 1.00 45.44 H new ATOM 0 HZ1 LYS A 18 -5.868 13.828 -12.830 1.00 11.11 H new ATOM 0 HZ2 LYS A 18 -7.087 14.553 -11.897 1.00 11.11 H new ATOM 0 HZ3 LYS A 18 -5.532 14.344 -11.248 1.00 11.11 H new ATOM 293 N VAL A 19 -4.151 9.743 -7.215 1.00 65.22 N ATOM 294 CA VAL A 19 -3.370 10.076 -6.030 1.00 2.41 C ATOM 295 C VAL A 19 -1.987 9.437 -6.085 1.00 31.44 C ATOM 296 O VAL A 19 -1.017 9.983 -5.558 1.00 22.23 O ATOM 297 CB VAL A 19 -4.083 9.623 -4.742 1.00 62.32 C ATOM 298 CG1 VAL A 19 -5.363 10.416 -4.533 1.00 13.44 C ATOM 299 CG2 VAL A 19 -4.373 8.130 -4.792 1.00 50.20 C ATOM 0 H VAL A 19 -4.822 8.987 -7.079 1.00 65.22 H new ATOM 0 HA VAL A 19 -3.265 11.161 -6.015 1.00 2.41 H new ATOM 0 HB VAL A 19 -3.424 9.814 -3.895 1.00 62.32 H new ATOM 0 HG11 VAL A 19 -5.853 10.082 -3.618 1.00 13.44 H new ATOM 0 HG12 VAL A 19 -5.125 11.476 -4.451 1.00 13.44 H new ATOM 0 HG13 VAL A 19 -6.031 10.259 -5.380 1.00 13.44 H new ATOM 0 HG21 VAL A 19 -4.877 7.826 -3.874 1.00 50.20 H new ATOM 0 HG22 VAL A 19 -5.013 7.912 -5.647 1.00 50.20 H new ATOM 0 HG23 VAL A 19 -3.437 7.581 -4.891 1.00 50.20 H new ATOM 309 N LEU A 20 -1.903 8.276 -6.726 1.00 13.24 N ATOM 310 CA LEU A 20 -0.638 7.561 -6.850 1.00 71.44 C ATOM 311 C LEU A 20 0.424 8.442 -7.500 1.00 21.11 C ATOM 312 O LEU A 20 1.623 8.216 -7.330 1.00 52.31 O ATOM 313 CB LEU A 20 -0.830 6.284 -7.672 1.00 12.53 C ATOM 314 CG LEU A 20 -0.794 4.971 -6.889 1.00 52.14 C ATOM 315 CD1 LEU A 20 0.625 4.654 -6.444 1.00 31.10 C ATOM 316 CD2 LEU A 20 -1.729 5.039 -5.691 1.00 20.45 C ATOM 0 H LEU A 20 -2.696 7.810 -7.168 1.00 13.24 H new ATOM 0 HA LEU A 20 -0.300 7.295 -5.849 1.00 71.44 H new ATOM 0 HB2 LEU A 20 -1.787 6.349 -8.190 1.00 12.53 H new ATOM 0 HB3 LEU A 20 -0.055 6.249 -8.438 1.00 12.53 H new ATOM 0 HG LEU A 20 -1.134 4.169 -7.544 1.00 52.14 H new ATOM 0 HD11 LEU A 20 0.631 3.716 -5.888 1.00 31.10 H new ATOM 0 HD12 LEU A 20 1.269 4.562 -7.319 1.00 31.10 H new ATOM 0 HD13 LEU A 20 0.994 5.457 -5.805 1.00 31.10 H new ATOM 0 HD21 LEU A 20 -1.691 4.096 -5.145 1.00 20.45 H new ATOM 0 HD22 LEU A 20 -1.420 5.851 -5.034 1.00 20.45 H new ATOM 0 HD23 LEU A 20 -2.748 5.218 -6.034 1.00 20.45 H new ATOM 328 N THR A 21 -0.023 9.449 -8.243 1.00 75.05 N ATOM 329 CA THR A 21 0.888 10.365 -8.917 1.00 53.25 C ATOM 330 C THR A 21 1.571 11.294 -7.920 1.00 63.43 C ATOM 331 O THR A 21 2.620 11.870 -8.210 1.00 64.11 O ATOM 332 CB THR A 21 0.153 11.214 -9.972 1.00 14.33 C ATOM 333 OG1 THR A 21 -0.598 10.366 -10.847 1.00 71.15 O ATOM 334 CG2 THR A 21 1.138 12.043 -10.782 1.00 10.22 C ATOM 0 H THR A 21 -1.011 9.651 -8.393 1.00 75.05 H new ATOM 0 HA THR A 21 1.641 9.753 -9.414 1.00 53.25 H new ATOM 0 HB THR A 21 -0.526 11.891 -9.453 1.00 14.33 H new ATOM 0 HG1 THR A 21 -1.318 9.932 -10.343 1.00 71.15 H new ATOM 0 HG21 THR A 21 0.596 12.634 -11.520 1.00 10.22 H new ATOM 0 HG22 THR A 21 1.687 12.709 -10.116 1.00 10.22 H new ATOM 0 HG23 THR A 21 1.839 11.381 -11.291 1.00 10.22 H new ATOM 342 N THR A 22 0.971 11.435 -6.742 1.00 70.24 N ATOM 343 CA THR A 22 1.522 12.294 -5.702 1.00 32.10 C ATOM 344 C THR A 22 2.908 11.824 -5.278 1.00 24.33 C ATOM 345 O THR A 22 3.749 12.625 -4.870 1.00 75.25 O ATOM 346 CB THR A 22 0.605 12.336 -4.465 1.00 24.25 C ATOM 347 OG1 THR A 22 0.888 13.503 -3.685 1.00 10.11 O ATOM 348 CG2 THR A 22 0.793 11.091 -3.610 1.00 11.31 C ATOM 0 H THR A 22 0.103 10.965 -6.485 1.00 70.24 H new ATOM 0 HA THR A 22 1.595 13.296 -6.125 1.00 32.10 H new ATOM 0 HB THR A 22 -0.429 12.370 -4.807 1.00 24.25 H new ATOM 0 HG1 THR A 22 0.300 13.523 -2.901 1.00 10.11 H new ATOM 0 HG21 THR A 22 0.135 11.143 -2.742 1.00 11.31 H new ATOM 0 HG22 THR A 22 0.549 10.206 -4.198 1.00 11.31 H new ATOM 0 HG23 THR A 22 1.829 11.031 -3.277 1.00 11.31 H new ATOM 356 N GLY A 23 3.142 10.518 -5.376 1.00 53.44 N ATOM 357 CA GLY A 23 4.429 9.964 -4.999 1.00 50.45 C ATOM 358 C GLY A 23 5.226 9.484 -6.196 1.00 3.31 C ATOM 359 O GLY A 23 6.458 9.507 -6.181 1.00 12.34 O ATOM 0 H GLY A 23 2.463 9.834 -5.710 1.00 53.44 H new ATOM 0 HA2 GLY A 23 5.003 10.719 -4.463 1.00 50.45 H new ATOM 0 HA3 GLY A 23 4.276 9.132 -4.311 1.00 50.45 H new ATOM 363 N LEU A 24 4.525 9.046 -7.235 1.00 55.43 N ATOM 364 CA LEU A 24 5.175 8.557 -8.446 1.00 32.52 C ATOM 365 C LEU A 24 5.117 9.601 -9.556 1.00 3.33 C ATOM 366 O LEU A 24 4.074 10.207 -9.799 1.00 35.41 O ATOM 367 CB LEU A 24 4.512 7.260 -8.915 1.00 43.13 C ATOM 368 CG LEU A 24 5.120 6.607 -10.157 1.00 50.44 C ATOM 369 CD1 LEU A 24 5.830 5.315 -9.788 1.00 22.53 C ATOM 370 CD2 LEU A 24 4.045 6.348 -11.203 1.00 64.41 C ATOM 0 H LEU A 24 3.506 9.019 -7.264 1.00 55.43 H new ATOM 0 HA LEU A 24 6.221 8.360 -8.213 1.00 32.52 H new ATOM 0 HB2 LEU A 24 4.547 6.541 -8.097 1.00 43.13 H new ATOM 0 HB3 LEU A 24 3.460 7.465 -9.115 1.00 43.13 H new ATOM 0 HG LEU A 24 5.855 7.292 -10.581 1.00 50.44 H new ATOM 0 HD11 LEU A 24 6.256 4.865 -10.685 1.00 22.53 H new ATOM 0 HD12 LEU A 24 6.627 5.528 -9.075 1.00 22.53 H new ATOM 0 HD13 LEU A 24 5.117 4.624 -9.339 1.00 22.53 H new ATOM 0 HD21 LEU A 24 4.495 5.883 -12.080 1.00 64.41 H new ATOM 0 HD22 LEU A 24 3.287 5.683 -10.789 1.00 64.41 H new ATOM 0 HD23 LEU A 24 3.582 7.292 -11.490 1.00 64.41 H new TER 382 LEU A 24