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= -0.89 (180deg=-0.89) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 74:sc= -0.668 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00724 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.878 0.589 -0.246 1.00 33.34 N ATOM 2 CA GLY A 1 2.264 0.119 -1.569 1.00 51.44 C ATOM 3 C GLY A 1 3.079 -1.169 -1.668 1.00 32.23 C ATOM 4 O GLY A 1 3.440 -1.465 -2.798 1.00 22.15 O ATOM 0 H2 GLY A 1 1.332 1.469 -0.336 1.00 33.34 H new ATOM 0 HA2 GLY A 1 1.354 -0.017 -2.153 1.00 51.44 H new ATOM 0 HA3 GLY A 1 2.835 0.912 -2.051 1.00 51.44 H new ATOM 8 N GLY A 2 3.399 -1.931 -0.601 1.00 32.05 N ATOM 9 CA GLY A 2 4.304 -3.081 -0.680 1.00 63.21 C ATOM 10 C GLY A 2 3.992 -4.109 0.392 1.00 13.30 C ATOM 11 O GLY A 2 3.140 -3.835 1.216 1.00 15.03 O ATOM 0 H GLY A 2 3.034 -1.761 0.336 1.00 32.05 H new ATOM 0 HA2 GLY A 2 4.222 -3.543 -1.664 1.00 63.21 H new ATOM 0 HA3 GLY A 2 5.334 -2.742 -0.572 1.00 63.21 H new ATOM 15 N PRO A 3 4.658 -5.299 0.437 1.00 70.40 N ATOM 16 CA PRO A 3 4.346 -6.317 1.442 1.00 74.35 C ATOM 17 C PRO A 3 4.970 -6.077 2.803 1.00 34.44 C ATOM 18 O PRO A 3 5.523 -6.994 3.390 1.00 53.54 O ATOM 19 CB PRO A 3 4.989 -7.549 0.754 1.00 75.12 C ATOM 20 CG PRO A 3 6.208 -6.948 0.031 1.00 24.33 C ATOM 21 CD PRO A 3 5.630 -5.655 -0.576 1.00 53.22 C ATOM 0 HA PRO A 3 3.284 -6.377 1.680 1.00 74.35 H new ATOM 0 HB2 PRO A 3 5.284 -8.307 1.479 1.00 75.12 H new ATOM 0 HB3 PRO A 3 4.301 -8.026 0.056 1.00 75.12 H new ATOM 0 HG2 PRO A 3 7.028 -6.742 0.719 1.00 24.33 H new ATOM 0 HG3 PRO A 3 6.596 -7.618 -0.736 1.00 24.33 H new ATOM 0 HD2 PRO A 3 6.389 -4.885 -0.711 1.00 53.22 H new ATOM 0 HD3 PRO A 3 5.171 -5.824 -1.550 1.00 53.22 H new ATOM 29 N LEU A 4 4.889 -4.844 3.351 1.00 74.14 N ATOM 30 CA LEU A 4 5.504 -4.500 4.642 1.00 31.01 C ATOM 31 C LEU A 4 4.651 -3.372 5.256 1.00 23.32 C ATOM 32 O LEU A 4 3.481 -3.304 4.901 1.00 32.23 O ATOM 33 CB LEU A 4 7.009 -4.161 4.358 1.00 14.14 C ATOM 34 CG LEU A 4 8.013 -5.327 4.128 1.00 34.45 C ATOM 35 CD1 LEU A 4 9.395 -4.711 3.736 1.00 51.45 C ATOM 36 CD2 LEU A 4 8.164 -6.208 5.401 1.00 5.11 C ATOM 0 H LEU A 4 4.397 -4.067 2.910 1.00 74.14 H new ATOM 0 HA LEU A 4 5.517 -5.300 5.382 1.00 31.01 H new ATOM 0 HB2 LEU A 4 7.042 -3.520 3.477 1.00 14.14 H new ATOM 0 HB3 LEU A 4 7.377 -3.570 5.196 1.00 14.14 H new ATOM 0 HG LEU A 4 7.639 -5.970 3.331 1.00 34.45 H new ATOM 0 HD11 LEU A 4 10.116 -5.511 3.570 1.00 51.45 H new ATOM 0 HD12 LEU A 4 9.286 -4.125 2.823 1.00 51.45 H new ATOM 0 HD13 LEU A 4 9.748 -4.067 4.541 1.00 51.45 H new ATOM 0 HD21 LEU A 4 8.873 -7.013 5.205 1.00 5.11 H new ATOM 0 HD22 LEU A 4 8.529 -5.596 6.226 1.00 5.11 H new ATOM 0 HD23 LEU A 4 7.196 -6.634 5.666 1.00 5.11 H new ATOM 48 N ALA A 5 5.181 -2.520 6.177 1.00 35.21 N ATOM 49 CA ALA A 5 4.455 -1.462 6.869 1.00 41.24 C ATOM 50 C ALA A 5 5.115 -0.106 6.643 1.00 43.12 C ATOM 51 O ALA A 5 5.994 0.302 7.401 1.00 22.51 O ATOM 52 CB ALA A 5 4.368 -1.767 8.357 1.00 75.14 C ATOM 0 H ALA A 5 6.161 -2.568 6.455 1.00 35.21 H new ATOM 0 HA ALA A 5 3.446 -1.419 6.459 1.00 41.24 H new ATOM 0 HB1 ALA A 5 3.823 -0.969 8.861 1.00 75.14 H new ATOM 0 HB2 ALA A 5 3.845 -2.712 8.505 1.00 75.14 H new ATOM 0 HB3 ALA A 5 5.373 -1.839 8.773 1.00 75.14 H new ATOM 58 N GLY A 6 4.529 0.725 5.744 1.00 52.22 N ATOM 59 CA GLY A 6 5.029 2.067 5.425 1.00 61.23 C ATOM 60 C GLY A 6 4.005 3.091 4.963 1.00 41.34 C ATOM 61 O GLY A 6 4.200 4.257 5.277 1.00 10.51 O ATOM 0 H GLY A 6 3.690 0.471 5.222 1.00 52.22 H new ATOM 0 HA2 GLY A 6 5.528 2.462 6.310 1.00 61.23 H new ATOM 0 HA3 GLY A 6 5.787 1.971 4.648 1.00 61.23 H new ATOM 65 N GLU A 7 2.954 2.695 4.212 1.00 22.35 N ATOM 66 CA GLU A 7 1.892 3.579 3.755 1.00 25.33 C ATOM 67 C GLU A 7 0.627 3.062 4.389 1.00 51.31 C ATOM 68 O GLU A 7 0.656 2.063 5.091 1.00 34.11 O ATOM 69 CB GLU A 7 1.743 3.584 2.197 1.00 63.11 C ATOM 70 CG GLU A 7 1.969 2.171 1.613 1.00 52.41 C ATOM 71 CD GLU A 7 1.922 1.899 0.135 1.00 41.44 C ATOM 72 OE1 GLU A 7 1.979 2.833 -0.651 1.00 22.43 O ATOM 0 H GLU A 7 2.830 1.729 3.907 1.00 22.35 H new ATOM 0 HA GLU A 7 2.115 4.608 4.038 1.00 25.33 H new ATOM 0 HB2 GLU A 7 0.749 3.939 1.925 1.00 63.11 H new ATOM 0 HB3 GLU A 7 2.460 4.280 1.762 1.00 63.11 H new ATOM 0 HG2 GLU A 7 2.947 1.840 1.962 1.00 52.41 H new ATOM 0 HG3 GLU A 7 1.229 1.518 2.076 1.00 52.41 H new ATOM 79 N GLU A 8 -0.515 3.735 4.157 1.00 2.51 N ATOM 80 CA GLU A 8 -1.785 3.296 4.723 1.00 22.14 C ATOM 81 C GLU A 8 -2.159 1.910 4.235 1.00 62.20 C ATOM 82 O GLU A 8 -2.817 1.205 4.982 1.00 41.35 O ATOM 83 CB GLU A 8 -2.881 4.340 4.350 1.00 41.44 C ATOM 84 CG GLU A 8 -4.034 4.439 5.379 1.00 3.33 C ATOM 85 CD GLU A 8 -5.006 5.513 4.945 1.00 4.41 C ATOM 86 OE1 GLU A 8 -5.182 5.705 3.708 1.00 72.25 O ATOM 87 OE2 GLU A 8 -5.597 6.185 5.834 1.00 4.52 O ATOM 0 H GLU A 8 -0.575 4.577 3.585 1.00 2.51 H new ATOM 0 HA GLU A 8 -1.695 3.231 5.807 1.00 22.14 H new ATOM 0 HB2 GLU A 8 -2.415 5.320 4.247 1.00 41.44 H new ATOM 0 HB3 GLU A 8 -3.298 4.082 3.377 1.00 41.44 H new ATOM 0 HG2 GLU A 8 -4.547 3.481 5.460 1.00 3.33 H new ATOM 0 HG3 GLU A 8 -3.635 4.672 6.366 1.00 3.33 H new ATOM 94 N MET A 9 -1.769 1.505 2.998 1.00 2.45 N ATOM 95 CA MET A 9 -2.181 0.204 2.455 1.00 52.22 C ATOM 96 C MET A 9 -1.037 -0.781 2.346 1.00 2.14 C ATOM 97 O MET A 9 -0.774 -1.272 1.260 1.00 72.23 O ATOM 98 CB MET A 9 -2.837 0.410 1.062 1.00 73.35 C ATOM 99 CG MET A 9 -4.106 1.292 1.134 1.00 60.25 C ATOM 100 SD MET A 9 -5.388 0.408 2.082 1.00 40.51 S ATOM 101 CE MET A 9 -6.464 1.779 2.599 1.00 2.11 C ATOM 0 H MET A 9 -1.180 2.057 2.375 1.00 2.45 H new ATOM 0 HA MET A 9 -2.898 -0.225 3.155 1.00 52.22 H new ATOM 0 HB2 MET A 9 -2.115 0.871 0.388 1.00 73.35 H new ATOM 0 HB3 MET A 9 -3.095 -0.560 0.638 1.00 73.35 H new ATOM 0 HG2 MET A 9 -3.876 2.245 1.610 1.00 60.25 H new ATOM 0 HG3 MET A 9 -4.467 1.516 0.130 1.00 60.25 H new ATOM 0 HE1 MET A 9 -7.293 1.388 3.188 1.00 2.11 H new ATOM 0 HE2 MET A 9 -5.891 2.484 3.201 1.00 2.11 H new ATOM 0 HE3 MET A 9 -6.854 2.288 1.717 1.00 2.11 H new ATOM 111 N GLY A 10 -0.358 -1.102 3.472 1.00 73.54 N ATOM 112 CA GLY A 10 0.729 -2.082 3.425 1.00 70.34 C ATOM 113 C GLY A 10 1.873 -1.544 2.602 1.00 62.44 C ATOM 114 O GLY A 10 1.720 -1.505 1.392 1.00 21.44 O ATOM 0 H GLY A 10 -0.543 -0.705 4.393 1.00 73.54 H new ATOM 0 HA2 GLY A 10 1.071 -2.307 4.435 1.00 70.34 H new ATOM 0 HA3 GLY A 10 0.369 -3.017 2.995 1.00 70.34 H new ATOM 118 N GLY A 11 2.998 -1.133 3.218 1.00 32.14 N ATOM 119 CA GLY A 11 4.083 -0.450 2.503 1.00 60.44 C ATOM 120 C GLY A 11 5.234 -1.352 2.225 1.00 73.54 C ATOM 121 O GLY A 11 5.089 -2.513 2.536 1.00 52.25 O ATOM 0 H GLY A 11 3.175 -1.265 4.214 1.00 32.14 H new ATOM 0 HA2 GLY A 11 3.701 -0.052 1.563 1.00 60.44 H new ATOM 0 HA3 GLY A 11 4.425 0.400 3.093 1.00 60.44 H new ATOM 125 N ILE A 12 6.367 -0.861 1.666 1.00 25.41 N ATOM 126 CA ILE A 12 7.544 -1.708 1.467 1.00 35.41 C ATOM 127 C ILE A 12 8.542 -1.534 2.596 1.00 42.14 C ATOM 128 O ILE A 12 9.710 -1.816 2.366 1.00 53.33 O ATOM 129 CB ILE A 12 8.179 -1.532 0.053 1.00 64.15 C ATOM 130 CG1 ILE A 12 8.957 -2.816 -0.374 1.00 43.22 C ATOM 131 CG2 ILE A 12 9.077 -0.268 -0.037 1.00 45.44 C ATOM 132 CD1 ILE A 12 9.388 -2.819 -1.858 1.00 10.21 C ATOM 0 H ILE A 12 6.480 0.103 1.353 1.00 25.41 H new ATOM 0 HA ILE A 12 7.209 -2.745 1.501 1.00 35.41 H new ATOM 0 HB ILE A 12 7.360 -1.383 -0.650 1.00 64.15 H new ATOM 0 HG12 ILE A 12 9.843 -2.918 0.252 1.00 43.22 H new ATOM 0 HG13 ILE A 12 8.331 -3.688 -0.185 1.00 43.22 H new ATOM 0 HG21 ILE A 12 9.496 -0.190 -1.040 1.00 45.44 H new ATOM 0 HG22 ILE A 12 8.480 0.618 0.177 1.00 45.44 H new ATOM 0 HG23 ILE A 12 9.886 -0.344 0.689 1.00 45.44 H new ATOM 0 HD11 ILE A 12 9.923 -3.743 -2.080 1.00 10.21 H new ATOM 0 HD12 ILE A 12 8.505 -2.750 -2.493 1.00 10.21 H new ATOM 0 HD13 ILE A 12 10.040 -1.967 -2.049 1.00 10.21 H new ATOM 144 N THR A 13 8.147 -1.072 3.811 1.00 55.15 N ATOM 145 CA THR A 13 9.105 -0.802 4.875 1.00 40.24 C ATOM 146 C THR A 13 8.754 -1.575 6.140 1.00 31.33 C ATOM 147 O THR A 13 7.635 -1.483 6.647 1.00 23.22 O ATOM 148 CB THR A 13 9.168 0.701 5.206 1.00 52.21 C ATOM 149 OG1 THR A 13 7.848 1.255 5.219 1.00 14.54 O ATOM 150 CG2 THR A 13 10.025 1.444 4.192 1.00 74.44 C ATOM 0 H THR A 13 7.176 -0.885 4.061 1.00 55.15 H new ATOM 0 HA THR A 13 10.080 -1.128 4.512 1.00 40.24 H new ATOM 0 HB THR A 13 9.620 0.814 6.192 1.00 52.21 H new ATOM 0 HG1 THR A 13 7.377 0.960 6.026 1.00 14.54 H new ATOM 0 HG21 THR A 13 10.054 2.503 4.447 1.00 74.44 H new ATOM 0 HG22 THR A 13 11.037 1.040 4.205 1.00 74.44 H new ATOM 0 HG23 THR A 13 9.599 1.322 3.196 1.00 74.44 H new ATOM 158 N THR A 14 9.717 -2.339 6.648 1.00 13.54 N ATOM 159 CA THR A 14 9.509 -3.129 7.855 1.00 10.32 C ATOM 160 C THR A 14 9.645 -2.268 9.106 1.00 35.10 C ATOM 161 O THR A 14 10.733 -1.792 9.430 1.00 61.04 O ATOM 162 CB THR A 14 10.508 -4.298 7.940 1.00 72.33 C ATOM 163 OG1 THR A 14 11.055 -4.570 6.645 1.00 73.14 O ATOM 164 CG2 THR A 14 9.833 -5.548 8.483 1.00 34.43 C ATOM 0 H THR A 14 10.648 -2.427 6.242 1.00 13.54 H new ATOM 0 HA THR A 14 8.496 -3.529 7.800 1.00 10.32 H new ATOM 0 HB THR A 14 11.310 -4.013 8.620 1.00 72.33 H new ATOM 0 HG1 THR A 14 11.691 -5.313 6.708 1.00 73.14 H new ATOM 0 HG21 THR A 14 10.558 -6.360 8.534 1.00 34.43 H new ATOM 0 HG22 THR A 14 9.443 -5.347 9.481 1.00 34.43 H new ATOM 0 HG23 THR A 14 9.013 -5.834 7.824 1.00 34.43 H new TER 172 THR A 14