USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.766 (180deg=-0.766) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 26:sc= -0.288! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.204 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.828 0.554 -0.139 1.00 10.02 N ATOM 2 CA GLY A 1 2.169 0.098 -1.489 1.00 71.13 C ATOM 3 C GLY A 1 3.037 -1.163 -1.622 1.00 73.40 C ATOM 4 O GLY A 1 3.525 -1.380 -2.720 1.00 43.44 O ATOM 0 H2 GLY A 1 1.242 1.411 -0.200 1.00 10.02 H new ATOM 0 HA2 GLY A 1 1.238 -0.078 -2.028 1.00 71.13 H new ATOM 0 HA3 GLY A 1 2.683 0.913 -1.998 1.00 71.13 H new ATOM 8 N GLY A 2 3.284 -2.023 -0.598 1.00 3.31 N ATOM 9 CA GLY A 2 4.268 -3.106 -0.661 1.00 24.32 C ATOM 10 C GLY A 2 4.012 -4.150 0.406 1.00 1.11 C ATOM 11 O GLY A 2 3.178 -3.889 1.260 1.00 74.44 O ATOM 0 H GLY A 2 2.795 -1.973 0.296 1.00 3.31 H new ATOM 0 HA2 GLY A 2 4.234 -3.574 -1.645 1.00 24.32 H new ATOM 0 HA3 GLY A 2 5.270 -2.696 -0.538 1.00 24.32 H new ATOM 15 N PRO A 3 4.687 -5.323 0.450 1.00 25.30 N ATOM 16 CA PRO A 3 4.396 -6.338 1.464 1.00 30.43 C ATOM 17 C PRO A 3 5.004 -6.106 2.841 1.00 60.13 C ATOM 18 O PRO A 3 5.526 -7.043 3.426 1.00 1.34 O ATOM 19 CB PRO A 3 5.055 -7.562 0.760 1.00 20.42 C ATOM 20 CG PRO A 3 6.272 -6.941 0.028 1.00 12.41 C ATOM 21 CD PRO A 3 5.659 -5.654 -0.574 1.00 71.42 C ATOM 0 HA PRO A 3 3.337 -6.400 1.713 1.00 30.43 H new ATOM 0 HB2 PRO A 3 5.363 -8.322 1.479 1.00 20.42 H new ATOM 0 HB3 PRO A 3 4.369 -8.042 0.063 1.00 20.42 H new ATOM 0 HG2 PRO A 3 7.092 -6.722 0.712 1.00 12.41 H new ATOM 0 HG3 PRO A 3 6.668 -7.604 -0.742 1.00 12.41 H new ATOM 0 HD2 PRO A 3 6.400 -4.867 -0.713 1.00 71.42 H new ATOM 0 HD3 PRO A 3 5.196 -5.830 -1.545 1.00 71.42 H new ATOM 29 N LEU A 4 4.932 -4.878 3.401 1.00 5.33 N ATOM 30 CA LEU A 4 5.547 -4.546 4.696 1.00 44.21 C ATOM 31 C LEU A 4 4.680 -3.432 5.304 1.00 24.21 C ATOM 32 O LEU A 4 3.520 -3.370 4.939 1.00 33.20 O ATOM 33 CB LEU A 4 7.037 -4.166 4.392 1.00 71.42 C ATOM 34 CG LEU A 4 8.055 -5.315 4.087 1.00 73.33 C ATOM 35 CD1 LEU A 4 9.423 -4.681 3.668 1.00 21.11 C ATOM 36 CD2 LEU A 4 8.203 -6.226 5.345 1.00 20.14 C ATOM 0 H LEU A 4 4.446 -4.094 2.965 1.00 5.33 H new ATOM 0 HA LEU A 4 5.581 -5.350 5.431 1.00 44.21 H new ATOM 0 HB2 LEU A 4 7.038 -3.487 3.539 1.00 71.42 H new ATOM 0 HB3 LEU A 4 7.417 -3.605 5.246 1.00 71.42 H new ATOM 0 HG LEU A 4 7.698 -5.937 3.266 1.00 73.33 H new ATOM 0 HD11 LEU A 4 10.140 -5.473 3.453 1.00 21.11 H new ATOM 0 HD12 LEU A 4 9.282 -4.067 2.778 1.00 21.11 H new ATOM 0 HD13 LEU A 4 9.800 -4.060 4.481 1.00 21.11 H new ATOM 0 HD21 LEU A 4 8.912 -7.026 5.133 1.00 20.14 H new ATOM 0 HD22 LEU A 4 8.566 -5.632 6.184 1.00 20.14 H new ATOM 0 HD23 LEU A 4 7.234 -6.657 5.598 1.00 20.14 H new ATOM 48 N ALA A 5 5.210 -2.567 6.209 1.00 42.30 N ATOM 49 CA ALA A 5 4.482 -1.515 6.907 1.00 35.03 C ATOM 50 C ALA A 5 5.152 -0.159 6.711 1.00 74.42 C ATOM 51 O ALA A 5 5.980 0.257 7.519 1.00 0.51 O ATOM 52 CB ALA A 5 4.373 -1.843 8.389 1.00 2.52 C ATOM 0 H ALA A 5 6.195 -2.599 6.471 1.00 42.30 H new ATOM 0 HA ALA A 5 3.479 -1.459 6.483 1.00 35.03 H new ATOM 0 HB1 ALA A 5 3.827 -1.049 8.898 1.00 2.52 H new ATOM 0 HB2 ALA A 5 3.842 -2.787 8.515 1.00 2.52 H new ATOM 0 HB3 ALA A 5 5.372 -1.929 8.817 1.00 2.52 H new ATOM 58 N GLY A 6 4.795 0.640 5.685 1.00 33.41 N ATOM 59 CA GLY A 6 5.250 2.023 5.479 1.00 65.23 C ATOM 60 C GLY A 6 4.215 3.017 4.965 1.00 42.45 C ATOM 61 O GLY A 6 4.482 4.204 5.097 1.00 43.44 O ATOM 0 H GLY A 6 4.159 0.325 4.953 1.00 33.41 H new ATOM 0 HA2 GLY A 6 5.640 2.397 6.426 1.00 65.23 H new ATOM 0 HA3 GLY A 6 6.083 2.006 4.776 1.00 65.23 H new ATOM 65 N GLU A 7 3.060 2.603 4.379 1.00 63.35 N ATOM 66 CA GLU A 7 2.025 3.518 3.874 1.00 61.30 C ATOM 67 C GLU A 7 0.746 3.033 4.516 1.00 24.04 C ATOM 68 O GLU A 7 0.776 2.035 5.238 1.00 42.43 O ATOM 69 CB GLU A 7 1.880 3.530 2.304 1.00 64.20 C ATOM 70 CG GLU A 7 2.036 2.112 1.717 1.00 71.13 C ATOM 71 CD GLU A 7 1.918 1.856 0.240 1.00 64.02 C ATOM 72 OE1 GLU A 7 1.962 2.790 -0.552 1.00 40.52 O ATOM 0 H GLU A 7 2.829 1.618 4.248 1.00 63.35 H new ATOM 0 HA GLU A 7 2.283 4.547 4.124 1.00 61.30 H new ATOM 0 HB2 GLU A 7 0.906 3.935 2.030 1.00 64.20 H new ATOM 0 HB3 GLU A 7 2.632 4.190 1.872 1.00 64.20 H new ATOM 0 HG2 GLU A 7 3.016 1.748 2.024 1.00 71.13 H new ATOM 0 HG3 GLU A 7 1.294 1.482 2.208 1.00 71.13 H new ATOM 79 N GLU A 8 -0.378 3.721 4.268 1.00 31.20 N ATOM 80 CA GLU A 8 -1.648 3.328 4.866 1.00 34.33 C ATOM 81 C GLU A 8 -2.072 1.951 4.384 1.00 52.04 C ATOM 82 O GLU A 8 -2.700 1.259 5.166 1.00 21.42 O ATOM 83 CB GLU A 8 -2.697 4.430 4.528 1.00 13.52 C ATOM 84 CG GLU A 8 -3.842 4.574 5.565 1.00 73.53 C ATOM 85 CD GLU A 8 -4.479 5.931 5.372 1.00 70.54 C ATOM 86 OE1 GLU A 8 -3.821 6.949 5.734 1.00 33.12 O ATOM 87 OE2 GLU A 8 -5.624 6.001 4.852 1.00 52.41 O ATOM 0 H GLU A 8 -0.427 4.542 3.664 1.00 31.20 H new ATOM 0 HA GLU A 8 -1.555 3.247 5.949 1.00 34.33 H new ATOM 0 HB2 GLU A 8 -2.183 5.387 4.439 1.00 13.52 H new ATOM 0 HB3 GLU A 8 -3.133 4.211 3.553 1.00 13.52 H new ATOM 0 HG2 GLU A 8 -4.580 3.784 5.430 1.00 73.53 H new ATOM 0 HG3 GLU A 8 -3.453 4.476 6.578 1.00 73.53 H new ATOM 94 N MET A 9 -1.748 1.529 3.131 1.00 12.53 N ATOM 95 CA MET A 9 -2.190 0.223 2.632 1.00 51.15 C ATOM 96 C MET A 9 -1.036 -0.744 2.479 1.00 43.31 C ATOM 97 O MET A 9 -0.769 -1.164 1.368 1.00 2.45 O ATOM 98 CB MET A 9 -2.932 0.373 1.273 1.00 42.01 C ATOM 99 CG MET A 9 -4.169 1.303 1.404 1.00 11.55 C ATOM 100 SD MET A 9 -5.436 0.806 0.190 1.00 54.31 S ATOM 101 CE MET A 9 -6.825 1.859 0.712 1.00 63.04 C ATOM 0 H MET A 9 -1.193 2.071 2.469 1.00 12.53 H new ATOM 0 HA MET A 9 -2.877 -0.184 3.374 1.00 51.15 H new ATOM 0 HB2 MET A 9 -2.249 0.777 0.526 1.00 42.01 H new ATOM 0 HB3 MET A 9 -3.248 -0.608 0.919 1.00 42.01 H new ATOM 0 HG2 MET A 9 -4.575 1.245 2.414 1.00 11.55 H new ATOM 0 HG3 MET A 9 -3.877 2.340 1.237 1.00 11.55 H new ATOM 0 HE1 MET A 9 -7.684 1.675 0.066 1.00 63.04 H new ATOM 0 HE2 MET A 9 -7.090 1.627 1.743 1.00 63.04 H new ATOM 0 HE3 MET A 9 -6.534 2.907 0.639 1.00 63.04 H new ATOM 111 N GLY A 10 -0.365 -1.135 3.591 1.00 31.04 N ATOM 112 CA GLY A 10 0.679 -2.157 3.496 1.00 41.11 C ATOM 113 C GLY A 10 1.801 -1.638 2.621 1.00 54.13 C ATOM 114 O GLY A 10 1.633 -1.745 1.419 1.00 23.25 O ATOM 0 H GLY A 10 -0.528 -0.767 4.528 1.00 31.04 H new ATOM 0 HA2 GLY A 10 1.058 -2.401 4.488 1.00 41.11 H new ATOM 0 HA3 GLY A 10 0.269 -3.076 3.077 1.00 41.11 H new ATOM 118 N GLY A 11 2.903 -1.073 3.170 1.00 74.13 N ATOM 119 CA GLY A 11 4.013 -0.445 2.403 1.00 75.25 C ATOM 120 C GLY A 11 5.198 -1.341 2.237 1.00 52.20 C ATOM 121 O GLY A 11 5.054 -2.481 2.640 1.00 5.44 O ATOM 0 H GLY A 11 3.051 -1.039 4.179 1.00 74.13 H new ATOM 0 HA2 GLY A 11 3.646 -0.154 1.419 1.00 75.25 H new ATOM 0 HA3 GLY A 11 4.325 0.468 2.910 1.00 75.25 H new ATOM 125 N ILE A 12 6.334 -0.862 1.664 1.00 64.24 N ATOM 126 CA ILE A 12 7.517 -1.707 1.499 1.00 35.01 C ATOM 127 C ILE A 12 8.512 -1.479 2.628 1.00 4.41 C ATOM 128 O ILE A 12 9.681 -1.712 2.392 1.00 25.33 O ATOM 129 CB ILE A 12 8.182 -1.551 0.093 1.00 54.33 C ATOM 130 CG1 ILE A 12 8.993 -2.839 -0.291 1.00 14.41 C ATOM 131 CG2 ILE A 12 9.043 -0.253 -0.015 1.00 23.11 C ATOM 132 CD1 ILE A 12 9.458 -2.835 -1.770 1.00 42.10 C ATOM 0 H ILE A 12 6.442 0.091 1.318 1.00 64.24 H new ATOM 0 HA ILE A 12 7.179 -2.742 1.555 1.00 35.01 H new ATOM 0 HB ILE A 12 7.381 -1.440 -0.637 1.00 54.33 H new ATOM 0 HG12 ILE A 12 9.864 -2.922 0.359 1.00 14.41 H new ATOM 0 HG13 ILE A 12 8.376 -3.719 -0.111 1.00 14.41 H new ATOM 0 HG21 ILE A 12 9.484 -0.190 -1.010 1.00 23.11 H new ATOM 0 HG22 ILE A 12 8.411 0.618 0.158 1.00 23.11 H new ATOM 0 HG23 ILE A 12 9.836 -0.279 0.732 1.00 23.11 H new ATOM 0 HD11 ILE A 12 10.014 -3.749 -1.979 1.00 42.10 H new ATOM 0 HD12 ILE A 12 8.588 -2.781 -2.425 1.00 42.10 H new ATOM 0 HD13 ILE A 12 10.100 -1.972 -1.947 1.00 42.10 H new ATOM 144 N THR A 13 8.104 -1.023 3.846 1.00 25.33 N ATOM 145 CA THR A 13 9.052 -0.709 4.908 1.00 33.45 C ATOM 146 C THR A 13 8.773 -1.539 6.157 1.00 61.25 C ATOM 147 O THR A 13 7.661 -1.530 6.686 1.00 4.44 O ATOM 148 CB THR A 13 9.006 0.785 5.279 1.00 54.14 C ATOM 149 OG1 THR A 13 7.858 1.053 6.092 1.00 51.32 O ATOM 150 CG2 THR A 13 8.961 1.651 4.029 1.00 44.13 C ATOM 0 H THR A 13 7.127 -0.872 4.097 1.00 25.33 H new ATOM 0 HA THR A 13 10.044 -0.951 4.527 1.00 33.45 H new ATOM 0 HB THR A 13 9.910 1.026 5.837 1.00 54.14 H new ATOM 0 HG1 THR A 13 7.597 0.237 6.569 1.00 51.32 H new ATOM 0 HG21 THR A 13 8.929 2.702 4.316 1.00 44.13 H new ATOM 0 HG22 THR A 13 9.850 1.466 3.426 1.00 44.13 H new ATOM 0 HG23 THR A 13 8.072 1.406 3.448 1.00 44.13 H new ATOM 158 N THR A 14 9.790 -2.257 6.623 1.00 31.24 N ATOM 159 CA THR A 14 9.654 -3.093 7.809 1.00 22.34 C ATOM 160 C THR A 14 9.848 -2.277 9.082 1.00 21.44 C ATOM 161 O THR A 14 10.638 -1.333 9.113 1.00 53.05 O ATOM 162 CB THR A 14 10.667 -4.254 7.798 1.00 42.33 C ATOM 163 OG1 THR A 14 11.122 -4.493 6.461 1.00 23.23 O ATOM 164 CG2 THR A 14 10.044 -5.522 8.362 1.00 40.34 C ATOM 0 H THR A 14 10.717 -2.276 6.197 1.00 31.24 H new ATOM 0 HA THR A 14 8.644 -3.502 7.793 1.00 22.34 H new ATOM 0 HB THR A 14 11.513 -3.975 8.426 1.00 42.33 H new ATOM 0 HG1 THR A 14 11.767 -5.231 6.462 1.00 23.23 H new ATOM 0 HG21 THR A 14 10.778 -6.327 8.344 1.00 40.34 H new ATOM 0 HG22 THR A 14 9.725 -5.345 9.389 1.00 40.34 H new ATOM 0 HG23 THR A 14 9.182 -5.804 7.758 1.00 40.34 H new TER 172 THR A 14