USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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+ 151:sc= 0.00105 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 77:sc= 0.44 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0736) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0417 X(o=-0.042,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.836 -2.835 -0.373 1.00 62.02 N ATOM 2 CA GLY A 1 0.413 -2.714 -1.102 1.00 41.23 C ATOM 3 C GLY A 1 0.656 -1.305 -1.606 1.00 54.04 C ATOM 4 O GLY A 1 -0.265 -0.644 -2.088 1.00 61.24 O ATOM 0 H1 GLY A 1 -1.204 -3.803 -0.473 1.00 62.02 H new ATOM 0 H2 GLY A 1 -0.672 -2.629 0.633 1.00 62.02 H new ATOM 0 H3 GLY A 1 -1.528 -2.160 -0.756 1.00 62.02 H new ATOM 0 HA2 GLY A 1 1.238 -3.013 -0.455 1.00 41.23 H new ATOM 0 HA3 GLY A 1 0.405 -3.403 -1.947 1.00 41.23 H new ATOM 8 N ILE A 2 1.897 -0.844 -1.494 1.00 15.50 N ATOM 9 CA ILE A 2 2.256 0.496 -1.942 1.00 4.12 C ATOM 10 C ILE A 2 2.133 0.621 -3.457 1.00 22.14 C ATOM 11 O ILE A 2 1.561 1.583 -3.966 1.00 51.33 O ATOM 12 CB ILE A 2 3.692 0.863 -1.523 1.00 23.01 C ATOM 13 CG1 ILE A 2 3.859 0.715 -0.009 1.00 73.01 C ATOM 14 CG2 ILE A 2 4.026 2.281 -1.962 1.00 21.12 C ATOM 15 CD1 ILE A 2 2.959 1.631 0.790 1.00 14.02 C ATOM 0 H ILE A 2 2.670 -1.378 -1.097 1.00 15.50 H new ATOM 0 HA ILE A 2 1.559 1.185 -1.465 1.00 4.12 H new ATOM 0 HB ILE A 2 4.384 0.179 -2.014 1.00 23.01 H new ATOM 0 HG12 ILE A 2 3.654 -0.318 0.272 1.00 73.01 H new ATOM 0 HG13 ILE A 2 4.897 0.917 0.256 1.00 73.01 H new ATOM 0 HG21 ILE A 2 5.044 2.526 -1.659 1.00 21.12 H new ATOM 0 HG22 ILE A 2 3.943 2.355 -3.046 1.00 21.12 H new ATOM 0 HG23 ILE A 2 3.331 2.979 -1.496 1.00 21.12 H new ATOM 0 HD11 ILE A 2 3.131 1.472 1.855 1.00 14.02 H new ATOM 0 HD12 ILE A 2 3.179 2.668 0.538 1.00 14.02 H new ATOM 0 HD13 ILE A 2 1.917 1.414 0.554 1.00 14.02 H new ATOM 27 N GLY A 3 2.673 -0.361 -4.172 1.00 24.30 N ATOM 28 CA GLY A 3 2.612 -0.343 -5.622 1.00 31.52 C ATOM 29 C GLY A 3 1.255 -0.767 -6.150 1.00 5.32 C ATOM 30 O GLY A 3 0.932 -0.527 -7.313 1.00 25.22 O ATOM 0 H GLY A 3 3.152 -1.169 -3.773 1.00 24.30 H new ATOM 0 HA2 GLY A 3 2.840 0.661 -5.980 1.00 31.52 H new ATOM 0 HA3 GLY A 3 3.378 -1.006 -6.023 1.00 31.52 H new ATOM 34 N ALA A 4 0.460 -1.399 -5.293 1.00 71.14 N ATOM 35 CA ALA A 4 -0.869 -1.856 -5.680 1.00 60.41 C ATOM 36 C ALA A 4 -1.858 -0.697 -5.722 1.00 11.44 C ATOM 37 O ALA A 4 -2.905 -0.783 -6.363 1.00 51.04 O ATOM 38 CB ALA A 4 -1.356 -2.934 -4.723 1.00 2.15 C ATOM 0 H ALA A 4 0.713 -1.606 -4.327 1.00 71.14 H new ATOM 0 HA ALA A 4 -0.803 -2.279 -6.683 1.00 60.41 H new ATOM 0 HB1 ALA A 4 -2.350 -3.266 -5.024 1.00 2.15 H new ATOM 0 HB2 ALA A 4 -0.668 -3.779 -4.747 1.00 2.15 H new ATOM 0 HB3 ALA A 4 -1.399 -2.530 -3.712 1.00 2.15 H new ATOM 44 N VAL A 5 -1.520 0.389 -5.032 1.00 61.52 N ATOM 45 CA VAL A 5 -2.378 1.566 -4.991 1.00 15.33 C ATOM 46 C VAL A 5 -2.750 2.025 -6.396 1.00 42.52 C ATOM 47 O VAL A 5 -3.889 2.419 -6.652 1.00 63.22 O ATOM 48 CB VAL A 5 -1.699 2.730 -4.245 1.00 50.10 C ATOM 49 CG1 VAL A 5 -0.499 3.238 -5.029 1.00 5.33 C ATOM 50 CG2 VAL A 5 -2.694 3.852 -3.991 1.00 1.44 C ATOM 0 H VAL A 5 -0.658 0.477 -4.494 1.00 61.52 H new ATOM 0 HA VAL A 5 -3.283 1.279 -4.455 1.00 15.33 H new ATOM 0 HB VAL A 5 -1.345 2.364 -3.281 1.00 50.10 H new ATOM 0 HG11 VAL A 5 -0.032 4.060 -4.487 1.00 5.33 H new ATOM 0 HG12 VAL A 5 0.222 2.430 -5.155 1.00 5.33 H new ATOM 0 HG13 VAL A 5 -0.826 3.588 -6.008 1.00 5.33 H new ATOM 0 HG21 VAL A 5 -2.197 4.666 -3.463 1.00 1.44 H new ATOM 0 HG22 VAL A 5 -3.080 4.218 -4.942 1.00 1.44 H new ATOM 0 HG23 VAL A 5 -3.519 3.477 -3.385 1.00 1.44 H new ATOM 60 N LEU A 6 -1.782 1.973 -7.305 1.00 31.43 N ATOM 61 CA LEU A 6 -2.007 2.383 -8.687 1.00 22.34 C ATOM 62 C LEU A 6 -2.761 1.305 -9.459 1.00 14.14 C ATOM 63 O LEU A 6 -3.536 1.604 -10.368 1.00 4.31 O ATOM 64 CB LEU A 6 -0.673 2.680 -9.374 1.00 71.55 C ATOM 65 CG LEU A 6 0.399 1.596 -9.255 1.00 5.30 C ATOM 66 CD1 LEU A 6 0.940 1.227 -10.627 1.00 64.15 C ATOM 67 CD2 LEU A 6 1.526 2.059 -8.343 1.00 11.53 C ATOM 0 H LEU A 6 -0.834 1.651 -7.110 1.00 31.43 H new ATOM 0 HA LEU A 6 -2.614 3.288 -8.678 1.00 22.34 H new ATOM 0 HB2 LEU A 6 -0.864 2.859 -10.432 1.00 71.55 H new ATOM 0 HB3 LEU A 6 -0.273 3.606 -8.961 1.00 71.55 H new ATOM 0 HG LEU A 6 -0.057 0.708 -8.816 1.00 5.30 H new ATOM 0 HD11 LEU A 6 1.702 0.454 -10.522 1.00 64.15 H new ATOM 0 HD12 LEU A 6 0.127 0.853 -11.250 1.00 64.15 H new ATOM 0 HD13 LEU A 6 1.379 2.108 -11.094 1.00 64.15 H new ATOM 0 HD21 LEU A 6 2.280 1.275 -8.270 1.00 11.53 H new ATOM 0 HD22 LEU A 6 1.979 2.961 -8.754 1.00 11.53 H new ATOM 0 HD23 LEU A 6 1.127 2.273 -7.351 1.00 11.53 H new ATOM 79 N LYS A 7 -2.532 0.050 -9.089 1.00 32.42 N ATOM 80 CA LYS A 7 -3.192 -1.074 -9.743 1.00 53.22 C ATOM 81 C LYS A 7 -4.680 -1.101 -9.408 1.00 52.35 C ATOM 82 O LYS A 7 -5.526 -1.170 -10.300 1.00 72.41 O ATOM 83 CB LYS A 7 -2.540 -2.392 -9.320 1.00 43.04 C ATOM 84 CG LYS A 7 -1.290 -2.734 -10.114 1.00 14.03 C ATOM 85 CD LYS A 7 -0.031 -2.278 -9.395 1.00 74.41 C ATOM 86 CE LYS A 7 1.220 -2.629 -10.186 1.00 54.31 C ATOM 87 NZ LYS A 7 1.600 -4.058 -10.017 1.00 62.53 N ATOM 0 H LYS A 7 -1.894 -0.215 -8.339 1.00 32.42 H new ATOM 0 HA LYS A 7 -3.082 -0.950 -10.820 1.00 53.22 H new ATOM 0 HB2 LYS A 7 -2.285 -2.338 -8.262 1.00 43.04 H new ATOM 0 HB3 LYS A 7 -3.264 -3.199 -9.433 1.00 43.04 H new ATOM 0 HG2 LYS A 7 -1.246 -3.810 -10.279 1.00 14.03 H new ATOM 0 HG3 LYS A 7 -1.341 -2.262 -11.095 1.00 14.03 H new ATOM 0 HD2 LYS A 7 -0.072 -1.200 -9.236 1.00 74.41 H new ATOM 0 HD3 LYS A 7 0.017 -2.744 -8.411 1.00 74.41 H new ATOM 0 HE2 LYS A 7 1.052 -2.420 -11.243 1.00 54.31 H new ATOM 0 HE3 LYS A 7 2.044 -1.993 -9.863 1.00 54.31 H new ATOM 0 HZ1 LYS A 7 2.457 -4.257 -10.572 1.00 62.53 H new ATOM 0 HZ2 LYS A 7 1.785 -4.251 -9.012 1.00 62.53 H new ATOM 0 HZ3 LYS A 7 0.824 -4.665 -10.349 1.00 62.53 H new ATOM 101 N VAL A 8 -4.993 -1.044 -8.118 1.00 0.43 N ATOM 102 CA VAL A 8 -6.379 -1.059 -7.666 1.00 11.34 C ATOM 103 C VAL A 8 -7.209 -0.014 -8.404 1.00 32.55 C ATOM 104 O VAL A 8 -8.424 -0.159 -8.547 1.00 60.34 O ATOM 105 CB VAL A 8 -6.478 -0.800 -6.150 1.00 70.25 C ATOM 106 CG1 VAL A 8 -5.822 -1.931 -5.372 1.00 14.42 C ATOM 107 CG2 VAL A 8 -5.847 0.538 -5.796 1.00 53.04 C ATOM 0 H VAL A 8 -4.305 -0.987 -7.367 1.00 0.43 H new ATOM 0 HA VAL A 8 -6.772 -2.052 -7.884 1.00 11.34 H new ATOM 0 HB VAL A 8 -7.531 -0.763 -5.873 1.00 70.25 H new ATOM 0 HG11 VAL A 8 -5.901 -1.731 -4.303 1.00 14.42 H new ATOM 0 HG12 VAL A 8 -6.323 -2.871 -5.604 1.00 14.42 H new ATOM 0 HG13 VAL A 8 -4.771 -2.002 -5.651 1.00 14.42 H new ATOM 0 HG21 VAL A 8 -5.926 0.705 -4.722 1.00 53.04 H new ATOM 0 HG22 VAL A 8 -4.796 0.533 -6.086 1.00 53.04 H new ATOM 0 HG23 VAL A 8 -6.366 1.337 -6.326 1.00 53.04 H new ATOM 117 N LEU A 9 -6.547 1.038 -8.870 1.00 44.12 N ATOM 118 CA LEU A 9 -7.223 2.108 -9.595 1.00 10.20 C ATOM 119 C LEU A 9 -8.024 1.550 -10.767 1.00 43.53 C ATOM 120 O LEU A 9 -9.166 1.949 -10.999 1.00 61.52 O ATOM 121 CB LEU A 9 -6.205 3.132 -10.099 1.00 43.33 C ATOM 122 CG LEU A 9 -5.239 3.690 -9.053 1.00 63.42 C ATOM 123 CD1 LEU A 9 -4.438 4.847 -9.629 1.00 63.11 C ATOM 124 CD2 LEU A 9 -5.996 4.130 -7.809 1.00 30.32 C ATOM 0 H LEU A 9 -5.542 1.174 -8.759 1.00 44.12 H new ATOM 0 HA LEU A 9 -7.913 2.599 -8.909 1.00 10.20 H new ATOM 0 HB2 LEU A 9 -5.620 2.671 -10.895 1.00 43.33 H new ATOM 0 HB3 LEU A 9 -6.748 3.966 -10.544 1.00 43.33 H new ATOM 0 HG LEU A 9 -4.544 2.899 -8.770 1.00 63.42 H new ATOM 0 HD11 LEU A 9 -3.756 5.231 -8.870 1.00 63.11 H new ATOM 0 HD12 LEU A 9 -3.865 4.500 -10.489 1.00 63.11 H new ATOM 0 HD13 LEU A 9 -5.117 5.640 -9.941 1.00 63.11 H new ATOM 0 HD21 LEU A 9 -5.293 4.524 -7.076 1.00 30.32 H new ATOM 0 HD22 LEU A 9 -6.715 4.905 -8.076 1.00 30.32 H new ATOM 0 HD23 LEU A 9 -6.524 3.277 -7.383 1.00 30.32 H new ATOM 136 N THR A 10 -7.418 0.624 -11.504 1.00 1.12 N ATOM 137 CA THR A 10 -8.074 0.010 -12.651 1.00 51.43 C ATOM 138 C THR A 10 -8.804 -1.266 -12.250 1.00 23.35 C ATOM 139 O THR A 10 -9.837 -1.611 -12.824 1.00 13.31 O ATOM 140 CB THR A 10 -7.064 -0.318 -13.767 1.00 22.54 C ATOM 141 OG1 THR A 10 -7.720 -1.012 -14.833 1.00 74.43 O ATOM 142 CG2 THR A 10 -5.922 -1.168 -13.229 1.00 70.02 C ATOM 0 H THR A 10 -6.473 0.283 -11.326 1.00 1.12 H new ATOM 0 HA THR A 10 -8.796 0.735 -13.027 1.00 51.43 H new ATOM 0 HB THR A 10 -6.654 0.619 -14.143 1.00 22.54 H new ATOM 0 HG1 THR A 10 -7.071 -1.215 -15.539 1.00 74.43 H new ATOM 0 HG21 THR A 10 -5.221 -1.387 -14.034 1.00 70.02 H new ATOM 0 HG22 THR A 10 -5.406 -0.625 -12.437 1.00 70.02 H new ATOM 0 HG23 THR A 10 -6.320 -2.101 -12.830 1.00 70.02 H new ATOM 150 N THR A 11 -8.260 -1.966 -11.258 1.00 72.35 N ATOM 151 CA THR A 11 -8.859 -3.206 -10.780 1.00 14.30 C ATOM 152 C THR A 11 -10.198 -2.943 -10.101 1.00 14.44 C ATOM 153 O THR A 11 -11.032 -3.840 -9.981 1.00 41.44 O ATOM 154 CB THR A 11 -7.929 -3.934 -9.791 1.00 75.24 C ATOM 155 OG1 THR A 11 -6.592 -3.957 -10.303 1.00 11.32 O ATOM 156 CG2 THR A 11 -8.408 -5.357 -9.547 1.00 32.24 C ATOM 0 H THR A 11 -7.406 -1.695 -10.771 1.00 72.35 H new ATOM 0 HA THR A 11 -9.016 -3.839 -11.653 1.00 14.30 H new ATOM 0 HB THR A 11 -7.946 -3.394 -8.844 1.00 75.24 H new ATOM 0 HG1 THR A 11 -6.178 -3.078 -10.177 1.00 11.32 H new ATOM 0 HG21 THR A 11 -7.736 -5.852 -8.846 1.00 32.24 H new ATOM 0 HG22 THR A 11 -9.415 -5.336 -9.131 1.00 32.24 H new ATOM 0 HG23 THR A 11 -8.416 -5.905 -10.489 1.00 32.24 H new ATOM 164 N GLY A 12 -10.399 -1.705 -9.657 1.00 22.34 N ATOM 165 CA GLY A 12 -11.640 -1.346 -8.995 1.00 24.50 C ATOM 166 C GLY A 12 -12.802 -1.237 -9.962 1.00 22.41 C ATOM 167 O GLY A 12 -13.963 -1.327 -9.561 1.00 51.22 O ATOM 0 H GLY A 12 -9.724 -0.945 -9.744 1.00 22.34 H new ATOM 0 HA2 GLY A 12 -11.872 -2.092 -8.235 1.00 24.50 H new ATOM 0 HA3 GLY A 12 -11.511 -0.395 -8.478 1.00 24.50 H new ATOM 171 N LEU A 13 -12.491 -1.042 -11.238 1.00 43.15 N ATOM 172 CA LEU A 13 -13.519 -0.919 -12.266 1.00 43.52 C ATOM 173 C LEU A 13 -14.306 -2.217 -12.408 1.00 23.40 C ATOM 174 O LEU A 13 -15.526 -2.253 -12.248 1.00 21.41 O ATOM 175 CB LEU A 13 -12.885 -0.544 -13.607 1.00 42.00 C ATOM 176 CG LEU A 13 -13.607 -1.052 -14.856 1.00 5.22 C ATOM 177 CD1 LEU A 13 -15.009 -0.470 -14.935 1.00 75.31 C ATOM 178 CD2 LEU A 13 -12.813 -0.707 -16.108 1.00 21.24 C ATOM 0 H LEU A 13 -11.535 -0.966 -11.586 1.00 43.15 H new ATOM 0 HA LEU A 13 -14.208 -0.130 -11.963 1.00 43.52 H new ATOM 0 HB2 LEU A 13 -12.822 0.543 -13.665 1.00 42.00 H new ATOM 0 HB3 LEU A 13 -11.864 -0.924 -13.622 1.00 42.00 H new ATOM 0 HG LEU A 13 -13.689 -2.137 -14.789 1.00 5.22 H new ATOM 0 HD11 LEU A 13 -15.508 -0.842 -15.830 1.00 75.31 H new ATOM 0 HD12 LEU A 13 -15.577 -0.767 -14.053 1.00 75.31 H new ATOM 0 HD13 LEU A 13 -14.950 0.617 -14.979 1.00 75.31 H new ATOM 0 HD21 LEU A 13 -13.341 -1.076 -16.987 1.00 21.24 H new ATOM 0 HD22 LEU A 13 -12.699 0.375 -16.180 1.00 21.24 H new ATOM 0 HD23 LEU A 13 -11.829 -1.172 -16.054 1.00 21.24 H new ATOM 190 N PRO A 14 -13.592 -3.311 -12.714 1.00 33.44 N ATOM 191 CA PRO A 14 -14.203 -4.634 -12.881 1.00 11.53 C ATOM 192 C PRO A 14 -14.707 -5.210 -11.562 1.00 65.41 C ATOM 193 O PRO A 14 -15.624 -6.030 -11.542 1.00 55.24 O ATOM 194 CB PRO A 14 -13.059 -5.486 -13.435 1.00 5.51 C ATOM 195 CG PRO A 14 -11.819 -4.812 -12.957 1.00 1.24 C ATOM 196 CD PRO A 14 -12.135 -3.342 -12.919 1.00 25.11 C ATOM 0 HA PRO A 14 -15.079 -4.600 -13.529 1.00 11.53 H new ATOM 0 HB2 PRO A 14 -13.117 -6.512 -13.071 1.00 5.51 H new ATOM 0 HB3 PRO A 14 -13.090 -5.531 -14.524 1.00 5.51 H new ATOM 0 HG2 PRO A 14 -11.533 -5.175 -11.970 1.00 1.24 H new ATOM 0 HG3 PRO A 14 -10.982 -5.014 -13.626 1.00 1.24 H new ATOM 0 HD2 PRO A 14 -11.605 -2.838 -12.111 1.00 25.11 H new ATOM 0 HD3 PRO A 14 -11.849 -2.846 -13.846 1.00 25.11 H new ATOM 204 N ALA A 15 -14.100 -4.777 -10.462 1.00 1.01 N ATOM 205 CA ALA A 15 -14.489 -5.249 -9.139 1.00 2.23 C ATOM 206 C ALA A 15 -15.692 -4.474 -8.611 1.00 63.13 C ATOM 207 O ALA A 15 -16.470 -4.988 -7.806 1.00 43.12 O ATOM 208 CB ALA A 15 -13.319 -5.133 -8.172 1.00 73.44 C ATOM 0 H ALA A 15 -13.337 -4.100 -10.461 1.00 1.01 H new ATOM 0 HA ALA A 15 -14.774 -6.298 -9.224 1.00 2.23 H new ATOM 0 HB1 ALA A 15 -13.624 -5.489 -7.188 1.00 73.44 H new ATOM 0 HB2 ALA A 15 -12.486 -5.736 -8.534 1.00 73.44 H new ATOM 0 HB3 ALA A 15 -13.008 -4.091 -8.101 1.00 73.44 H new ATOM 214 N LEU A 16 -15.839 -3.236 -9.069 1.00 4.43 N ATOM 215 CA LEU A 16 -16.947 -2.389 -8.642 1.00 53.11 C ATOM 216 C LEU A 16 -18.286 -3.013 -9.021 1.00 74.14 C ATOM 217 O LEU A 16 -19.113 -3.306 -8.157 1.00 2.02 O ATOM 218 CB LEU A 16 -16.824 -0.999 -9.269 1.00 1.02 C ATOM 219 CG LEU A 16 -18.042 -0.087 -9.124 1.00 13.42 C ATOM 220 CD1 LEU A 16 -17.628 1.278 -8.595 1.00 63.22 C ATOM 221 CD2 LEU A 16 -18.766 0.053 -10.455 1.00 61.42 C ATOM 0 H LEU A 16 -15.205 -2.796 -9.736 1.00 4.43 H new ATOM 0 HA LEU A 16 -16.904 -2.296 -7.557 1.00 53.11 H new ATOM 0 HB2 LEU A 16 -15.964 -0.497 -8.825 1.00 1.02 H new ATOM 0 HB3 LEU A 16 -16.610 -1.119 -10.331 1.00 1.02 H new ATOM 0 HG LEU A 16 -18.726 -0.540 -8.407 1.00 13.42 H new ATOM 0 HD11 LEU A 16 -18.509 1.913 -8.499 1.00 63.22 H new ATOM 0 HD12 LEU A 16 -17.155 1.162 -7.620 1.00 63.22 H new ATOM 0 HD13 LEU A 16 -16.923 1.738 -9.287 1.00 63.22 H new ATOM 0 HD21 LEU A 16 -19.630 0.706 -10.332 1.00 61.42 H new ATOM 0 HD22 LEU A 16 -18.089 0.482 -11.194 1.00 61.42 H new ATOM 0 HD23 LEU A 16 -19.098 -0.928 -10.794 1.00 61.42 H new ATOM 233 N ILE A 17 -18.493 -3.216 -10.318 1.00 43.43 N ATOM 234 CA ILE A 17 -19.730 -3.808 -10.811 1.00 62.31 C ATOM 235 C ILE A 17 -19.819 -5.284 -10.437 1.00 55.14 C ATOM 236 O ILE A 17 -20.911 -5.825 -10.259 1.00 41.43 O ATOM 237 CB ILE A 17 -19.851 -3.669 -12.340 1.00 64.32 C ATOM 238 CG1 ILE A 17 -18.952 -4.692 -13.040 1.00 13.44 C ATOM 239 CG2 ILE A 17 -19.491 -2.256 -12.774 1.00 20.04 C ATOM 240 CD1 ILE A 17 -17.478 -4.365 -12.947 1.00 14.53 C ATOM 0 H ILE A 17 -17.819 -2.979 -11.046 1.00 43.43 H new ATOM 0 HA ILE A 17 -20.550 -3.266 -10.340 1.00 62.31 H new ATOM 0 HB ILE A 17 -20.884 -3.864 -12.627 1.00 64.32 H new ATOM 0 HG12 ILE A 17 -19.126 -5.675 -12.603 1.00 13.44 H new ATOM 0 HG13 ILE A 17 -19.236 -4.755 -14.090 1.00 13.44 H new ATOM 0 HG21 ILE A 17 -19.581 -2.174 -13.857 1.00 20.04 H new ATOM 0 HG22 ILE A 17 -20.168 -1.546 -12.299 1.00 20.04 H new ATOM 0 HG23 ILE A 17 -18.466 -2.034 -12.478 1.00 20.04 H new ATOM 0 HD11 ILE A 17 -16.902 -5.132 -13.465 1.00 14.53 H new ATOM 0 HD12 ILE A 17 -17.290 -3.396 -13.410 1.00 14.53 H new ATOM 0 HD13 ILE A 17 -17.178 -4.331 -11.900 1.00 14.53 H new ATOM 252 N SER A 18 -18.664 -5.930 -10.318 1.00 41.13 N ATOM 253 CA SER A 18 -18.611 -7.344 -9.967 1.00 74.23 C ATOM 254 C SER A 18 -19.295 -7.597 -8.627 1.00 2.02 C ATOM 255 O SER A 18 -19.932 -8.631 -8.428 1.00 62.40 O ATOM 256 CB SER A 18 -17.160 -7.824 -9.911 1.00 42.10 C ATOM 257 OG SER A 18 -17.063 -9.083 -9.267 1.00 52.41 O ATOM 0 H SER A 18 -17.752 -5.496 -10.460 1.00 41.13 H new ATOM 0 HA SER A 18 -19.141 -7.904 -10.737 1.00 74.23 H new ATOM 0 HB2 SER A 18 -16.759 -7.897 -10.922 1.00 42.10 H new ATOM 0 HB3 SER A 18 -16.552 -7.092 -9.379 1.00 42.10 H new ATOM 0 HG SER A 18 -16.126 -9.368 -9.246 1.00 52.41 H new ATOM 263 N TRP A 19 -19.157 -6.645 -7.711 1.00 50.13 N ATOM 264 CA TRP A 19 -19.761 -6.763 -6.389 1.00 23.41 C ATOM 265 C TRP A 19 -21.270 -6.953 -6.494 1.00 41.35 C ATOM 266 O TRP A 19 -21.824 -7.908 -5.950 1.00 12.13 O ATOM 267 CB TRP A 19 -19.447 -5.524 -5.550 1.00 12.34 C ATOM 268 CG TRP A 19 -20.002 -5.592 -4.159 1.00 54.21 C ATOM 269 CD1 TRP A 19 -21.311 -5.458 -3.792 1.00 21.24 C ATOM 270 CD2 TRP A 19 -19.265 -5.808 -2.951 1.00 65.14 C ATOM 271 NE1 TRP A 19 -21.431 -5.578 -2.428 1.00 61.41 N ATOM 272 CE2 TRP A 19 -20.190 -5.794 -1.890 1.00 31.44 C ATOM 273 CE3 TRP A 19 -17.913 -6.014 -2.664 1.00 23.23 C ATOM 274 CZ2 TRP A 19 -19.805 -5.978 -0.564 1.00 42.43 C ATOM 275 CZ3 TRP A 19 -17.532 -6.196 -1.348 1.00 2.52 C ATOM 276 CH2 TRP A 19 -18.475 -6.177 -0.311 1.00 62.15 C ATOM 0 H TRP A 19 -18.632 -5.783 -7.860 1.00 50.13 H new ATOM 0 HA TRP A 19 -19.337 -7.640 -5.901 1.00 23.41 H new ATOM 0 HB2 TRP A 19 -18.366 -5.395 -5.496 1.00 12.34 H new ATOM 0 HB3 TRP A 19 -19.849 -4.643 -6.051 1.00 12.34 H new ATOM 0 HD1 TRP A 19 -22.131 -5.284 -4.473 1.00 21.24 H new ATOM 0 HE1 TRP A 19 -22.303 -5.516 -1.902 1.00 61.41 H new ATOM 0 HE3 TRP A 19 -17.179 -6.031 -3.456 1.00 23.23 H new ATOM 0 HZ2 TRP A 19 -20.530 -5.964 0.236 1.00 42.43 H new ATOM 0 HZ3 TRP A 19 -16.490 -6.356 -1.115 1.00 2.52 H new ATOM 0 HH2 TRP A 19 -18.146 -6.322 0.707 1.00 62.15 H new ATOM 287 N ILE A 20 -21.929 -6.038 -7.198 1.00 22.11 N ATOM 288 CA ILE A 20 -23.374 -6.107 -7.375 1.00 50.50 C ATOM 289 C ILE A 20 -23.758 -7.226 -8.336 1.00 64.34 C ATOM 290 O ILE A 20 -24.800 -7.863 -8.182 1.00 13.40 O ATOM 291 CB ILE A 20 -23.940 -4.775 -7.903 1.00 70.24 C ATOM 292 CG1 ILE A 20 -25.460 -4.866 -8.053 1.00 11.45 C ATOM 293 CG2 ILE A 20 -23.293 -4.415 -9.232 1.00 45.51 C ATOM 294 CD1 ILE A 20 -26.149 -3.519 -8.049 1.00 2.25 C ATOM 0 H ILE A 20 -21.485 -5.241 -7.654 1.00 22.11 H new ATOM 0 HA ILE A 20 -23.803 -6.312 -6.394 1.00 50.50 H new ATOM 0 HB ILE A 20 -23.710 -3.989 -7.184 1.00 70.24 H new ATOM 0 HG12 ILE A 20 -25.695 -5.383 -8.984 1.00 11.45 H new ATOM 0 HG13 ILE A 20 -25.861 -5.473 -7.241 1.00 11.45 H new ATOM 0 HG21 ILE A 20 -23.703 -3.472 -9.593 1.00 45.51 H new ATOM 0 HG22 ILE A 20 -22.216 -4.315 -9.097 1.00 45.51 H new ATOM 0 HG23 ILE A 20 -23.496 -5.200 -9.960 1.00 45.51 H new ATOM 0 HD11 ILE A 20 -27.224 -3.660 -8.159 1.00 2.25 H new ATOM 0 HD12 ILE A 20 -25.944 -3.008 -7.108 1.00 2.25 H new ATOM 0 HD13 ILE A 20 -25.775 -2.917 -8.877 1.00 2.25 H new ATOM 306 N LYS A 21 -22.907 -7.464 -9.329 1.00 2.21 N ATOM 307 CA LYS A 21 -23.153 -8.509 -10.315 1.00 74.21 C ATOM 308 C LYS A 21 -23.409 -9.850 -9.634 1.00 51.03 C ATOM 309 O LYS A 21 -24.456 -10.467 -9.831 1.00 52.11 O ATOM 310 CB LYS A 21 -21.964 -8.629 -11.270 1.00 44.21 C ATOM 311 CG LYS A 21 -22.020 -7.658 -12.437 1.00 0.23 C ATOM 312 CD LYS A 21 -20.774 -7.752 -13.301 1.00 41.32 C ATOM 313 CE LYS A 21 -20.853 -6.814 -14.496 1.00 63.23 C ATOM 314 NZ LYS A 21 -21.871 -7.262 -15.486 1.00 62.15 N ATOM 0 H LYS A 21 -22.040 -6.946 -9.472 1.00 2.21 H new ATOM 0 HA LYS A 21 -24.041 -8.234 -10.884 1.00 74.21 H new ATOM 0 HB2 LYS A 21 -21.043 -8.461 -10.712 1.00 44.21 H new ATOM 0 HB3 LYS A 21 -21.921 -9.647 -11.657 1.00 44.21 H new ATOM 0 HG2 LYS A 21 -22.901 -7.867 -13.044 1.00 0.23 H new ATOM 0 HG3 LYS A 21 -22.127 -6.641 -12.060 1.00 0.23 H new ATOM 0 HD2 LYS A 21 -19.896 -7.508 -12.703 1.00 41.32 H new ATOM 0 HD3 LYS A 21 -20.648 -8.777 -13.649 1.00 41.32 H new ATOM 0 HE2 LYS A 21 -21.098 -5.809 -14.153 1.00 63.23 H new ATOM 0 HE3 LYS A 21 -19.877 -6.758 -14.979 1.00 63.23 H new ATOM 0 HZ1 LYS A 21 -21.790 -6.689 -16.350 1.00 62.15 H new ATOM 0 HZ2 LYS A 21 -21.713 -8.263 -15.718 1.00 62.15 H new ATOM 0 HZ3 LYS A 21 -22.822 -7.147 -15.082 1.00 62.15 H new ATOM 328 N ARG A 22 -22.447 -10.294 -8.832 1.00 71.33 N ATOM 329 CA ARG A 22 -22.569 -11.562 -8.122 1.00 41.23 C ATOM 330 C ARG A 22 -23.841 -11.593 -7.281 1.00 34.43 C ATOM 331 O ARG A 22 -24.394 -12.660 -7.010 1.00 42.12 O ATOM 332 CB ARG A 22 -21.348 -11.790 -7.229 1.00 51.10 C ATOM 333 CG ARG A 22 -21.157 -10.714 -6.173 1.00 2.14 C ATOM 334 CD ARG A 22 -20.268 -11.199 -5.038 1.00 33.01 C ATOM 335 NE ARG A 22 -21.029 -11.905 -4.010 1.00 52.43 N ATOM 336 CZ ARG A 22 -20.480 -12.732 -3.128 1.00 15.24 C ATOM 337 NH1 ARG A 22 -19.174 -12.956 -3.147 1.00 2.41 N ATOM 338 NH2 ARG A 22 -21.239 -13.337 -2.223 1.00 12.24 N ATOM 0 H ARG A 22 -21.575 -9.795 -8.657 1.00 71.33 H new ATOM 0 HA ARG A 22 -22.624 -12.361 -8.862 1.00 41.23 H new ATOM 0 HB2 ARG A 22 -21.444 -12.758 -6.736 1.00 51.10 H new ATOM 0 HB3 ARG A 22 -20.456 -11.837 -7.853 1.00 51.10 H new ATOM 0 HG2 ARG A 22 -20.715 -9.829 -6.630 1.00 2.14 H new ATOM 0 HG3 ARG A 22 -22.127 -10.417 -5.775 1.00 2.14 H new ATOM 0 HD2 ARG A 22 -19.498 -11.860 -5.437 1.00 33.01 H new ATOM 0 HD3 ARG A 22 -19.756 -10.348 -4.589 1.00 33.01 H new ATOM 0 HE ARG A 22 -22.037 -11.754 -3.967 1.00 52.43 H new ATOM 0 HH11 ARG A 22 -18.587 -12.493 -3.841 1.00 2.41 H new ATOM 0 HH12 ARG A 22 -18.756 -13.592 -2.468 1.00 2.41 H new ATOM 0 HH21 ARG A 22 -22.245 -13.167 -2.205 1.00 12.24 H new ATOM 0 HH22 ARG A 22 -20.817 -13.972 -1.546 1.00 12.24 H new ATOM 352 N LYS A 23 -24.301 -10.417 -6.869 1.00 13.14 N ATOM 353 CA LYS A 23 -25.509 -10.308 -6.058 1.00 44.04 C ATOM 354 C LYS A 23 -26.727 -10.810 -6.827 1.00 2.10 C ATOM 355 O LYS A 23 -27.418 -11.727 -6.383 1.00 12.42 O ATOM 356 CB LYS A 23 -25.728 -8.857 -5.626 1.00 1.45 C ATOM 357 CG LYS A 23 -26.483 -8.720 -4.315 1.00 21.23 C ATOM 358 CD LYS A 23 -26.275 -7.350 -3.691 1.00 61.22 C ATOM 359 CE LYS A 23 -26.945 -6.258 -4.510 1.00 12.30 C ATOM 360 NZ LYS A 23 -26.389 -4.912 -4.200 1.00 3.31 N ATOM 0 H LYS A 23 -23.856 -9.525 -7.083 1.00 13.14 H new ATOM 0 HA LYS A 23 -25.379 -10.929 -5.172 1.00 44.04 H new ATOM 0 HB2 LYS A 23 -24.760 -8.365 -5.531 1.00 1.45 H new ATOM 0 HB3 LYS A 23 -26.277 -8.333 -6.408 1.00 1.45 H new ATOM 0 HG2 LYS A 23 -27.547 -8.884 -4.488 1.00 21.23 H new ATOM 0 HG3 LYS A 23 -26.150 -9.491 -3.620 1.00 21.23 H new ATOM 0 HD2 LYS A 23 -26.677 -7.345 -2.678 1.00 61.22 H new ATOM 0 HD3 LYS A 23 -25.208 -7.144 -3.611 1.00 61.22 H new ATOM 0 HE2 LYS A 23 -26.815 -6.469 -5.572 1.00 12.30 H new ATOM 0 HE3 LYS A 23 -28.017 -6.262 -4.313 1.00 12.30 H new ATOM 0 HZ1 LYS A 23 -26.872 -4.195 -4.779 1.00 3.31 H new ATOM 0 HZ2 LYS A 23 -26.535 -4.700 -3.192 1.00 3.31 H new ATOM 0 HZ3 LYS A 23 -25.371 -4.900 -4.412 1.00 3.31 H new ATOM 374 N ARG A 24 -26.983 -10.204 -7.982 1.00 62.40 N ATOM 375 CA ARG A 24 -28.117 -10.591 -8.812 1.00 54.41 C ATOM 376 C ARG A 24 -27.654 -11.383 -10.031 1.00 54.23 C ATOM 377 O ARG A 24 -27.925 -12.578 -10.145 1.00 50.15 O ATOM 378 CB ARG A 24 -28.894 -9.351 -9.261 1.00 23.13 C ATOM 379 CG ARG A 24 -28.985 -8.271 -8.195 1.00 40.02 C ATOM 380 CD ARG A 24 -30.398 -7.722 -8.078 1.00 53.13 C ATOM 381 NE ARG A 24 -30.527 -6.773 -6.976 1.00 33.03 N ATOM 382 CZ ARG A 24 -31.608 -6.028 -6.770 1.00 4.11 C ATOM 383 NH1 ARG A 24 -32.647 -6.122 -7.587 1.00 52.35 N ATOM 384 NH2 ARG A 24 -31.650 -5.187 -5.744 1.00 63.22 N ATOM 0 H ARG A 24 -26.421 -9.444 -8.364 1.00 62.40 H new ATOM 0 HA ARG A 24 -28.772 -11.226 -8.215 1.00 54.41 H new ATOM 0 HB2 ARG A 24 -28.417 -8.935 -10.148 1.00 23.13 H new ATOM 0 HB3 ARG A 24 -29.901 -9.649 -9.551 1.00 23.13 H new ATOM 0 HG2 ARG A 24 -28.671 -8.679 -7.234 1.00 40.02 H new ATOM 0 HG3 ARG A 24 -28.297 -7.461 -8.437 1.00 40.02 H new ATOM 0 HD2 ARG A 24 -30.675 -7.233 -9.012 1.00 53.13 H new ATOM 0 HD3 ARG A 24 -31.096 -8.546 -7.930 1.00 53.13 H new ATOM 0 HE ARG A 24 -29.745 -6.677 -6.329 1.00 33.03 H new ATOM 0 HH11 ARG A 24 -32.618 -6.767 -8.376 1.00 52.35 H new ATOM 0 HH12 ARG A 24 -33.475 -5.549 -7.427 1.00 52.35 H new ATOM 0 HH21 ARG A 24 -30.852 -5.112 -5.113 1.00 63.22 H new ATOM 0 HH22 ARG A 24 -32.480 -4.616 -5.587 1.00 63.22 H new ATOM 398 N GLN A 25 -26.956 -10.708 -10.939 1.00 12.02 N ATOM 399 CA GLN A 25 -26.457 -11.349 -12.150 1.00 32.04 C ATOM 400 C GLN A 25 -25.548 -12.525 -11.808 1.00 33.11 C ATOM 401 O GLN A 25 -25.282 -12.795 -10.637 1.00 71.42 O ATOM 402 CB GLN A 25 -25.700 -10.338 -13.012 1.00 51.04 C ATOM 403 CG GLN A 25 -26.015 -10.447 -14.496 1.00 31.34 C ATOM 404 CD GLN A 25 -24.928 -9.851 -15.369 1.00 33.55 C ATOM 405 OE1 GLN A 25 -25.152 -8.866 -16.072 1.00 61.25 O ATOM 406 NE2 GLN A 25 -23.742 -10.447 -15.327 1.00 73.31 N ATOM 0 H GLN A 25 -26.723 -9.718 -10.859 1.00 12.02 H new ATOM 0 HA GLN A 25 -27.312 -11.726 -12.711 1.00 32.04 H new ATOM 0 HB2 GLN A 25 -25.940 -9.331 -12.671 1.00 51.04 H new ATOM 0 HB3 GLN A 25 -24.629 -10.478 -12.865 1.00 51.04 H new ATOM 0 HG2 GLN A 25 -26.152 -11.496 -14.758 1.00 31.34 H new ATOM 0 HG3 GLN A 25 -26.959 -9.941 -14.701 1.00 31.34 H new ATOM 0 HE21 GLN A 25 -23.601 -11.262 -14.729 1.00 73.31 H new ATOM 0 HE22 GLN A 25 -22.972 -10.090 -15.892 1.00 73.31 H new ATOM 415 N GLN A 26 -25.076 -13.220 -12.838 1.00 31.45 N ATOM 416 CA GLN A 26 -24.198 -14.368 -12.645 1.00 62.31 C ATOM 417 C GLN A 26 -22.741 -13.928 -12.543 1.00 71.23 C ATOM 418 O GLN A 26 -22.423 -12.751 -12.719 1.00 73.43 O ATOM 419 CB GLN A 26 -24.363 -15.362 -13.796 1.00 34.53 C ATOM 420 CG GLN A 26 -24.262 -16.816 -13.363 1.00 60.21 C ATOM 421 CD GLN A 26 -24.815 -17.774 -14.400 1.00 43.33 C ATOM 422 OE1 GLN A 26 -24.785 -17.493 -15.599 1.00 34.30 O ATOM 423 NE2 GLN A 26 -25.323 -18.913 -13.944 1.00 3.51 N ATOM 0 H GLN A 26 -25.287 -13.009 -13.813 1.00 31.45 H new ATOM 0 HA GLN A 26 -24.478 -14.855 -11.711 1.00 62.31 H new ATOM 0 HB2 GLN A 26 -25.331 -15.199 -14.270 1.00 34.53 H new ATOM 0 HB3 GLN A 26 -23.601 -15.162 -14.550 1.00 34.53 H new ATOM 0 HG2 GLN A 26 -23.218 -17.061 -13.168 1.00 60.21 H new ATOM 0 HG3 GLN A 26 -24.802 -16.950 -12.426 1.00 60.21 H new ATOM 0 HE21 GLN A 26 -25.327 -19.105 -12.942 1.00 3.51 H new ATOM 0 HE22 GLN A 26 -25.709 -19.596 -14.596 1.00 3.51 H new TER 432 GLN A 26