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= -0.873 (180deg=-0.873) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 75:sc= -0.824 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.788 0.747 -0.023 1.00 71.24 N ATOM 2 CA GLY A 1 2.206 0.360 -1.372 1.00 71.21 C ATOM 3 C GLY A 1 2.951 -0.969 -1.522 1.00 74.23 C ATOM 4 O GLY A 1 3.231 -1.306 -2.662 1.00 51.41 O ATOM 0 H2 GLY A 1 1.297 1.663 -0.061 1.00 71.24 H new ATOM 0 HA2 GLY A 1 1.318 0.322 -2.002 1.00 71.21 H new ATOM 0 HA3 GLY A 1 2.844 1.151 -1.767 1.00 71.21 H new ATOM 8 N GLY A 2 3.306 -1.743 -0.475 1.00 45.22 N ATOM 9 CA GLY A 2 4.181 -2.906 -0.588 1.00 21.42 C ATOM 10 C GLY A 2 3.842 -3.971 0.436 1.00 34.11 C ATOM 11 O GLY A 2 2.999 -3.716 1.280 1.00 22.40 O ATOM 0 H GLY A 2 2.985 -1.568 0.477 1.00 45.22 H new ATOM 0 HA2 GLY A 2 4.098 -3.327 -1.590 1.00 21.42 H new ATOM 0 HA3 GLY A 2 5.217 -2.594 -0.458 1.00 21.42 H new ATOM 15 N PRO A 3 4.468 -5.181 0.442 1.00 44.33 N ATOM 16 CA PRO A 3 4.137 -6.213 1.421 1.00 4.03 C ATOM 17 C PRO A 3 4.751 -6.043 2.807 1.00 10.34 C ATOM 18 O PRO A 3 5.223 -7.013 3.381 1.00 54.32 O ATOM 19 CB PRO A 3 4.727 -7.443 0.677 1.00 64.44 C ATOM 20 CG PRO A 3 5.948 -6.860 -0.069 1.00 20.44 C ATOM 21 CD PRO A 3 5.398 -5.527 -0.616 1.00 54.53 C ATOM 0 HA PRO A 3 3.077 -6.241 1.674 1.00 4.03 H new ATOM 0 HB2 PRO A 3 5.019 -8.230 1.372 1.00 64.44 H new ATOM 0 HB3 PRO A 3 4.005 -7.879 -0.014 1.00 64.44 H new ATOM 0 HG2 PRO A 3 6.796 -6.706 0.598 1.00 20.44 H new ATOM 0 HG3 PRO A 3 6.287 -7.518 -0.869 1.00 20.44 H new ATOM 0 HD2 PRO A 3 6.178 -4.777 -0.746 1.00 54.53 H new ATOM 0 HD3 PRO A 3 4.905 -5.645 -1.581 1.00 54.53 H new ATOM 29 N LEU A 4 4.732 -4.822 3.375 1.00 12.51 N ATOM 30 CA LEU A 4 5.377 -4.536 4.664 1.00 51.30 C ATOM 31 C LEU A 4 4.562 -3.405 5.299 1.00 12.34 C ATOM 32 O LEU A 4 3.403 -3.279 4.947 1.00 34.14 O ATOM 33 CB LEU A 4 6.879 -4.217 4.371 1.00 0.12 C ATOM 34 CG LEU A 4 7.869 -5.380 4.106 1.00 63.05 C ATOM 35 CD1 LEU A 4 9.258 -4.783 3.706 1.00 50.44 C ATOM 36 CD2 LEU A 4 7.958 -6.282 5.369 1.00 34.41 C ATOM 0 H LEU A 4 4.272 -4.014 2.955 1.00 12.51 H new ATOM 0 HA LEU A 4 5.388 -5.359 5.379 1.00 51.30 H new ATOM 0 HB2 LEU A 4 6.910 -3.558 3.503 1.00 0.12 H new ATOM 0 HB3 LEU A 4 7.263 -3.648 5.217 1.00 0.12 H new ATOM 0 HG LEU A 4 7.522 -6.004 3.283 1.00 63.05 H new ATOM 0 HD11 LEU A 4 9.962 -5.594 3.517 1.00 50.44 H new ATOM 0 HD12 LEU A 4 9.149 -4.180 2.804 1.00 50.44 H new ATOM 0 HD13 LEU A 4 9.633 -4.158 4.517 1.00 50.44 H new ATOM 0 HD21 LEU A 4 8.654 -7.100 5.184 1.00 34.41 H new ATOM 0 HD22 LEU A 4 8.310 -5.691 6.214 1.00 34.41 H new ATOM 0 HD23 LEU A 4 6.972 -6.689 5.596 1.00 34.41 H new ATOM 48 N ALA A 5 5.136 -2.597 6.223 1.00 23.03 N ATOM 49 CA ALA A 5 4.452 -1.539 6.955 1.00 13.34 C ATOM 50 C ALA A 5 5.145 -0.195 6.755 1.00 22.40 C ATOM 51 O ALA A 5 6.048 0.167 7.508 1.00 20.43 O ATOM 52 CB ALA A 5 4.380 -1.882 8.436 1.00 60.21 C ATOM 0 H ALA A 5 6.121 -2.678 6.477 1.00 23.03 H new ATOM 0 HA ALA A 5 3.438 -1.458 6.562 1.00 13.34 H new ATOM 0 HB1 ALA A 5 3.866 -1.083 8.970 1.00 60.21 H new ATOM 0 HB2 ALA A 5 3.833 -2.816 8.567 1.00 60.21 H new ATOM 0 HB3 ALA A 5 5.389 -1.994 8.833 1.00 60.21 H new ATOM 58 N GLY A 6 4.600 0.680 5.881 1.00 2.03 N ATOM 59 CA GLY A 6 5.134 2.012 5.577 1.00 60.10 C ATOM 60 C GLY A 6 4.133 3.087 5.172 1.00 52.32 C ATOM 61 O GLY A 6 4.358 4.247 5.484 1.00 12.43 O ATOM 0 H GLY A 6 3.752 0.466 5.356 1.00 2.03 H new ATOM 0 HA2 GLY A 6 5.675 2.367 6.454 1.00 60.10 H new ATOM 0 HA3 GLY A 6 5.863 1.909 4.773 1.00 60.10 H new ATOM 65 N GLU A 7 3.040 2.731 4.459 1.00 24.33 N ATOM 66 CA GLU A 7 1.996 3.655 4.045 1.00 60.43 C ATOM 67 C GLU A 7 0.744 3.137 4.716 1.00 74.34 C ATOM 68 O GLU A 7 0.786 2.146 5.429 1.00 53.13 O ATOM 69 CB GLU A 7 1.814 3.675 2.485 1.00 20.43 C ATOM 70 CG GLU A 7 2.028 2.269 1.859 1.00 43.52 C ATOM 71 CD GLU A 7 1.829 2.039 0.379 1.00 24.45 C ATOM 72 OE1 GLU A 7 1.777 2.987 -0.380 1.00 63.13 O ATOM 0 H GLU A 7 2.870 1.772 4.157 1.00 24.33 H new ATOM 0 HA GLU A 7 2.236 4.680 4.326 1.00 60.43 H new ATOM 0 HB2 GLU A 7 0.814 4.033 2.241 1.00 20.43 H new ATOM 0 HB3 GLU A 7 2.521 4.379 2.046 1.00 20.43 H new ATOM 0 HG2 GLU A 7 3.048 1.966 2.095 1.00 43.52 H new ATOM 0 HG3 GLU A 7 1.362 1.582 2.381 1.00 43.52 H new ATOM 79 N GLU A 8 -0.385 3.830 4.473 1.00 5.43 N ATOM 80 CA GLU A 8 -1.656 3.423 5.060 1.00 75.42 C ATOM 81 C GLU A 8 -2.103 2.067 4.539 1.00 33.04 C ATOM 82 O GLU A 8 -2.779 1.372 5.280 1.00 51.22 O ATOM 83 CB GLU A 8 -2.705 4.530 4.742 1.00 45.22 C ATOM 84 CG GLU A 8 -3.834 4.668 5.803 1.00 40.30 C ATOM 85 CD GLU A 8 -5.210 4.536 5.204 1.00 4.11 C ATOM 86 OE1 GLU A 8 -5.438 5.076 4.087 1.00 13.20 O ATOM 87 OE2 GLU A 8 -6.083 3.894 5.849 1.00 15.02 O ATOM 0 H GLU A 8 -0.434 4.660 3.882 1.00 5.43 H new ATOM 0 HA GLU A 8 -1.547 3.312 6.139 1.00 75.42 H new ATOM 0 HB2 GLU A 8 -2.190 5.486 4.651 1.00 45.22 H new ATOM 0 HB3 GLU A 8 -3.157 4.318 3.773 1.00 45.22 H new ATOM 0 HG2 GLU A 8 -3.701 3.906 6.571 1.00 40.30 H new ATOM 0 HG3 GLU A 8 -3.748 5.636 6.296 1.00 40.30 H new ATOM 94 N MET A 9 -1.754 1.675 3.285 1.00 1.01 N ATOM 95 CA MET A 9 -2.233 0.410 2.709 1.00 5.21 C ATOM 96 C MET A 9 -1.095 -0.580 2.559 1.00 63.24 C ATOM 97 O MET A 9 -0.838 -1.028 1.452 1.00 3.11 O ATOM 98 CB MET A 9 -2.912 0.681 1.333 1.00 65.30 C ATOM 99 CG MET A 9 -4.152 1.597 1.483 1.00 11.44 C ATOM 100 SD MET A 9 -4.858 2.010 -0.145 1.00 53.55 S ATOM 101 CE MET A 9 -5.664 0.464 -0.667 1.00 25.11 C ATOM 0 H MET A 9 -1.149 2.216 2.667 1.00 1.01 H new ATOM 0 HA MET A 9 -2.967 -0.027 3.386 1.00 5.21 H new ATOM 0 HB2 MET A 9 -2.194 1.146 0.657 1.00 65.30 H new ATOM 0 HB3 MET A 9 -3.210 -0.265 0.880 1.00 65.30 H new ATOM 0 HG2 MET A 9 -4.905 1.099 2.094 1.00 11.44 H new ATOM 0 HG3 MET A 9 -3.872 2.512 2.005 1.00 11.44 H new ATOM 0 HE1 MET A 9 -6.125 0.606 -1.645 1.00 25.11 H new ATOM 0 HE2 MET A 9 -4.921 -0.331 -0.728 1.00 25.11 H new ATOM 0 HE3 MET A 9 -6.430 0.190 0.059 1.00 25.11 H new ATOM 111 N GLY A 10 -0.412 -0.951 3.667 1.00 61.14 N ATOM 112 CA GLY A 10 0.641 -1.966 3.580 1.00 63.42 C ATOM 113 C GLY A 10 1.799 -1.440 2.762 1.00 61.31 C ATOM 114 O GLY A 10 1.659 -1.397 1.554 1.00 41.42 O ATOM 0 H GLY A 10 -0.570 -0.571 4.600 1.00 61.14 H new ATOM 0 HA2 GLY A 10 0.983 -2.234 4.580 1.00 63.42 H new ATOM 0 HA3 GLY A 10 0.246 -2.874 3.124 1.00 63.42 H new ATOM 118 N GLY A 11 2.933 -1.031 3.367 1.00 11.45 N ATOM 119 CA GLY A 11 4.032 -0.367 2.661 1.00 70.40 C ATOM 120 C GLY A 11 5.152 -1.300 2.350 1.00 33.31 C ATOM 121 O GLY A 11 4.975 -2.463 2.658 1.00 63.42 O ATOM 0 H GLY A 11 3.106 -1.156 4.364 1.00 11.45 H new ATOM 0 HA2 GLY A 11 3.656 0.067 1.734 1.00 70.40 H new ATOM 0 HA3 GLY A 11 4.407 0.456 3.269 1.00 70.40 H new ATOM 125 N ILE A 12 6.283 -0.840 1.761 1.00 71.14 N ATOM 126 CA ILE A 12 7.417 -1.739 1.522 1.00 71.40 C ATOM 127 C ILE A 12 8.464 -1.617 2.617 1.00 10.43 C ATOM 128 O ILE A 12 9.610 -1.925 2.351 1.00 40.34 O ATOM 129 CB ILE A 12 8.057 -1.553 0.115 1.00 14.43 C ATOM 130 CG1 ILE A 12 8.797 -2.849 -0.353 1.00 52.32 C ATOM 131 CG2 ILE A 12 8.968 -0.290 0.055 1.00 32.21 C ATOM 132 CD1 ILE A 12 9.174 -2.819 -1.851 1.00 71.14 C ATOM 0 H ILE A 12 6.425 0.122 1.453 1.00 71.14 H new ATOM 0 HA ILE A 12 7.010 -2.750 1.547 1.00 71.40 H new ATOM 0 HB ILE A 12 7.247 -1.381 -0.594 1.00 14.43 H new ATOM 0 HG12 ILE A 12 9.701 -2.980 0.241 1.00 52.32 H new ATOM 0 HG13 ILE A 12 8.162 -3.714 -0.161 1.00 52.32 H new ATOM 0 HG21 ILE A 12 9.395 -0.197 -0.943 1.00 32.21 H new ATOM 0 HG22 ILE A 12 8.376 0.597 0.281 1.00 32.21 H new ATOM 0 HG23 ILE A 12 9.771 -0.386 0.786 1.00 32.21 H new ATOM 0 HD11 ILE A 12 9.685 -3.745 -2.116 1.00 71.14 H new ATOM 0 HD12 ILE A 12 8.270 -2.718 -2.452 1.00 71.14 H new ATOM 0 HD13 ILE A 12 9.834 -1.973 -2.043 1.00 71.14 H new ATOM 144 N THR A 13 8.102 -1.165 3.847 1.00 75.34 N ATOM 145 CA THR A 13 9.084 -0.951 4.901 1.00 23.12 C ATOM 146 C THR A 13 8.733 -1.751 6.151 1.00 41.53 C ATOM 147 O THR A 13 7.627 -1.641 6.680 1.00 34.33 O ATOM 148 CB THR A 13 9.193 0.540 5.273 1.00 22.31 C ATOM 149 OG1 THR A 13 7.889 1.128 5.325 1.00 11.22 O ATOM 150 CG2 THR A 13 10.053 1.288 4.265 1.00 33.40 C ATOM 0 H THR A 13 7.142 -0.948 4.115 1.00 75.34 H new ATOM 0 HA THR A 13 10.044 -1.292 4.513 1.00 23.12 H new ATOM 0 HB THR A 13 9.664 0.614 6.253 1.00 22.31 H new ATOM 0 HG1 THR A 13 7.431 0.835 6.140 1.00 11.22 H new ATOM 0 HG21 THR A 13 10.115 2.339 4.549 1.00 33.40 H new ATOM 0 HG22 THR A 13 11.054 0.856 4.249 1.00 33.40 H new ATOM 0 HG23 THR A 13 9.607 1.206 3.274 1.00 33.40 H new ATOM 158 N THR A 14 9.682 -2.555 6.619 1.00 21.03 N ATOM 159 CA THR A 14 9.473 -3.373 7.807 1.00 73.52 C ATOM 160 C THR A 14 9.795 -2.593 9.076 1.00 24.41 C ATOM 161 O THR A 14 10.536 -1.610 9.041 1.00 33.15 O ATOM 162 CB THR A 14 10.335 -4.649 7.769 1.00 72.51 C ATOM 163 OG1 THR A 14 9.971 -5.519 8.847 1.00 11.20 O ATOM 164 CG2 THR A 14 11.814 -4.306 7.864 1.00 33.45 C ATOM 0 H THR A 14 10.603 -2.657 6.193 1.00 21.03 H new ATOM 0 HA THR A 14 8.420 -3.655 7.815 1.00 73.52 H new ATOM 0 HB THR A 14 10.156 -5.154 6.820 1.00 72.51 H new ATOM 0 HG1 THR A 14 10.522 -6.328 8.815 1.00 11.20 H new ATOM 0 HG21 THR A 14 12.403 -5.223 7.835 1.00 33.45 H new ATOM 0 HG22 THR A 14 12.094 -3.668 7.026 1.00 33.45 H new ATOM 0 HG23 THR A 14 12.006 -3.781 8.799 1.00 33.45 H new TER 172 THR A 14