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= -0.465 (180deg=-0.465) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 24:sc= -0.0023! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.227 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.868 0.790 -0.155 1.00 12.12 N ATOM 2 CA GLY A 1 2.178 0.293 -1.497 1.00 25.44 C ATOM 3 C GLY A 1 3.055 -0.985 -1.638 1.00 43.31 C ATOM 4 O GLY A 1 3.598 -1.125 -2.716 1.00 52.21 O ATOM 0 H2 GLY A 1 1.278 1.644 -0.229 1.00 12.12 H new ATOM 0 HA2 GLY A 1 1.233 0.103 -2.005 1.00 25.44 H new ATOM 0 HA3 GLY A 1 2.676 1.097 -2.040 1.00 25.44 H new ATOM 8 N GLY A 2 3.215 -1.926 -0.643 1.00 45.13 N ATOM 9 CA GLY A 2 4.181 -3.037 -0.746 1.00 20.21 C ATOM 10 C GLY A 2 3.943 -4.064 0.328 1.00 54.31 C ATOM 11 O GLY A 2 3.137 -3.791 1.194 1.00 25.32 O ATOM 0 H GLY A 2 2.682 -1.921 0.227 1.00 45.13 H new ATOM 0 HA2 GLY A 2 4.097 -3.506 -1.726 1.00 20.21 H new ATOM 0 HA3 GLY A 2 5.196 -2.649 -0.664 1.00 20.21 H new ATOM 15 N PRO A 3 4.601 -5.245 0.365 1.00 73.04 N ATOM 16 CA PRO A 3 4.299 -6.257 1.364 1.00 72.43 C ATOM 17 C PRO A 3 4.957 -6.065 2.728 1.00 71.10 C ATOM 18 O PRO A 3 5.506 -7.007 3.267 1.00 55.33 O ATOM 19 CB PRO A 3 4.916 -7.495 0.637 1.00 64.30 C ATOM 20 CG PRO A 3 6.166 -6.885 -0.052 1.00 31.14 C ATOM 21 CD PRO A 3 5.567 -5.585 -0.650 1.00 45.24 C ATOM 0 HA PRO A 3 3.242 -6.287 1.629 1.00 72.43 H new ATOM 0 HB2 PRO A 3 5.183 -8.286 1.337 1.00 64.30 H new ATOM 0 HB3 PRO A 3 4.225 -7.929 -0.085 1.00 64.30 H new ATOM 0 HG2 PRO A 3 6.969 -6.682 0.656 1.00 31.14 H new ATOM 0 HG3 PRO A 3 6.576 -7.542 -0.819 1.00 31.14 H new ATOM 0 HD2 PRO A 3 6.318 -4.807 -0.784 1.00 45.24 H new ATOM 0 HD3 PRO A 3 5.104 -5.752 -1.623 1.00 45.24 H new ATOM 29 N LEU A 4 4.857 -4.858 3.338 1.00 10.01 N ATOM 30 CA LEU A 4 5.477 -4.566 4.644 1.00 45.10 C ATOM 31 C LEU A 4 4.646 -3.425 5.267 1.00 43.13 C ATOM 32 O LEU A 4 3.499 -3.333 4.882 1.00 3.21 O ATOM 33 CB LEU A 4 6.998 -4.255 4.377 1.00 13.35 C ATOM 34 CG LEU A 4 8.004 -5.425 4.062 1.00 4.03 C ATOM 35 CD1 LEU A 4 9.367 -4.810 3.613 1.00 0.32 C ATOM 36 CD2 LEU A 4 8.205 -6.341 5.301 1.00 44.52 C ATOM 0 H LEU A 4 4.348 -4.069 2.939 1.00 10.01 H new ATOM 0 HA LEU A 4 5.470 -5.384 5.365 1.00 45.10 H new ATOM 0 HB2 LEU A 4 7.043 -3.557 3.541 1.00 13.35 H new ATOM 0 HB3 LEU A 4 7.379 -3.729 5.253 1.00 13.35 H new ATOM 0 HG LEU A 4 7.594 -6.042 3.262 1.00 4.03 H new ATOM 0 HD11 LEU A 4 10.072 -5.611 3.392 1.00 0.32 H new ATOM 0 HD12 LEU A 4 9.216 -4.203 2.720 1.00 0.32 H new ATOM 0 HD13 LEU A 4 9.766 -4.186 4.413 1.00 0.32 H new ATOM 0 HD21 LEU A 4 8.904 -7.140 5.053 1.00 44.52 H new ATOM 0 HD22 LEU A 4 8.604 -5.753 6.128 1.00 44.52 H new ATOM 0 HD23 LEU A 4 7.248 -6.774 5.592 1.00 44.52 H new ATOM 48 N ALA A 5 5.175 -2.575 6.186 1.00 44.34 N ATOM 49 CA ALA A 5 4.467 -1.521 6.902 1.00 22.53 C ATOM 50 C ALA A 5 5.165 -0.176 6.732 1.00 22.50 C ATOM 51 O ALA A 5 6.001 0.208 7.549 1.00 13.20 O ATOM 52 CB ALA A 5 4.350 -1.874 8.378 1.00 74.23 C ATOM 0 H ALA A 5 6.159 -2.623 6.449 1.00 44.34 H new ATOM 0 HA ALA A 5 3.466 -1.437 6.478 1.00 22.53 H new ATOM 0 HB1 ALA A 5 3.819 -1.079 8.901 1.00 74.23 H new ATOM 0 HB2 ALA A 5 3.800 -2.809 8.486 1.00 74.23 H new ATOM 0 HB3 ALA A 5 5.346 -1.987 8.805 1.00 74.23 H new ATOM 58 N GLY A 6 4.813 0.646 5.717 1.00 61.11 N ATOM 59 CA GLY A 6 5.265 2.040 5.573 1.00 52.14 C ATOM 60 C GLY A 6 4.265 3.074 5.057 1.00 15.52 C ATOM 61 O GLY A 6 4.557 4.249 5.204 1.00 30.42 O ATOM 0 H GLY A 6 4.194 0.348 4.963 1.00 61.11 H new ATOM 0 HA2 GLY A 6 5.620 2.377 6.547 1.00 52.14 H new ATOM 0 HA3 GLY A 6 6.124 2.044 4.902 1.00 52.14 H new ATOM 65 N GLU A 7 3.112 2.702 4.453 1.00 51.31 N ATOM 66 CA GLU A 7 2.095 3.642 3.950 1.00 52.32 C ATOM 67 C GLU A 7 0.793 3.164 4.560 1.00 62.34 C ATOM 68 O GLU A 7 0.790 2.111 5.197 1.00 70.02 O ATOM 69 CB GLU A 7 1.958 3.673 2.372 1.00 73.02 C ATOM 70 CG GLU A 7 2.065 2.265 1.771 1.00 72.34 C ATOM 71 CD GLU A 7 2.063 2.068 0.270 1.00 75.54 C ATOM 72 OE1 GLU A 7 2.287 3.007 -0.487 1.00 53.40 O ATOM 0 H GLU A 7 2.863 1.725 4.301 1.00 51.31 H new ATOM 0 HA GLU A 7 2.373 4.659 4.225 1.00 52.32 H new ATOM 0 HB2 GLU A 7 1.000 4.115 2.097 1.00 73.02 H new ATOM 0 HB3 GLU A 7 2.736 4.310 1.951 1.00 73.02 H new ATOM 0 HG2 GLU A 7 2.985 1.821 2.152 1.00 72.34 H new ATOM 0 HG3 GLU A 7 1.238 1.680 2.173 1.00 72.34 H new ATOM 79 N GLU A 8 -0.310 3.914 4.372 1.00 61.13 N ATOM 80 CA GLU A 8 -1.588 3.515 4.953 1.00 1.13 C ATOM 81 C GLU A 8 -2.003 2.137 4.457 1.00 43.13 C ATOM 82 O GLU A 8 -2.621 1.434 5.236 1.00 33.33 O ATOM 83 CB GLU A 8 -2.651 4.596 4.600 1.00 30.52 C ATOM 84 CG GLU A 8 -3.817 4.709 5.618 1.00 14.13 C ATOM 85 CD GLU A 8 -4.720 5.866 5.242 1.00 74.01 C ATOM 86 OE1 GLU A 8 -4.656 6.337 4.070 1.00 34.23 O ATOM 87 OE2 GLU A 8 -5.500 6.330 6.118 1.00 71.03 O ATOM 0 H GLU A 8 -0.335 4.780 3.833 1.00 61.13 H new ATOM 0 HA GLU A 8 -1.497 3.444 6.037 1.00 1.13 H new ATOM 0 HB2 GLU A 8 -2.155 5.564 4.526 1.00 30.52 H new ATOM 0 HB3 GLU A 8 -3.065 4.373 3.616 1.00 30.52 H new ATOM 0 HG2 GLU A 8 -4.388 3.781 5.634 1.00 14.13 H new ATOM 0 HG3 GLU A 8 -3.421 4.857 6.623 1.00 14.13 H new ATOM 94 N MET A 9 -1.696 1.727 3.198 1.00 52.24 N ATOM 95 CA MET A 9 -2.183 0.446 2.669 1.00 15.44 C ATOM 96 C MET A 9 -1.055 -0.550 2.482 1.00 54.42 C ATOM 97 O MET A 9 -0.801 -0.941 1.357 1.00 35.42 O ATOM 98 CB MET A 9 -2.884 0.685 1.298 1.00 22.05 C ATOM 99 CG MET A 9 -4.196 1.492 1.460 1.00 64.12 C ATOM 100 SD MET A 9 -5.528 0.458 2.163 1.00 60.41 S ATOM 101 CE MET A 9 -6.575 -0.011 0.738 1.00 55.40 C ATOM 0 H MET A 9 -1.122 2.263 2.547 1.00 52.24 H new ATOM 0 HA MET A 9 -2.886 0.032 3.392 1.00 15.44 H new ATOM 0 HB2 MET A 9 -2.207 1.220 0.631 1.00 22.05 H new ATOM 0 HB3 MET A 9 -3.102 -0.274 0.828 1.00 22.05 H new ATOM 0 HG2 MET A 9 -4.020 2.351 2.107 1.00 64.12 H new ATOM 0 HG3 MET A 9 -4.508 1.882 0.491 1.00 64.12 H new ATOM 0 HE1 MET A 9 -7.400 -0.635 1.082 1.00 55.40 H new ATOM 0 HE2 MET A 9 -6.973 0.888 0.267 1.00 55.40 H new ATOM 0 HE3 MET A 9 -5.978 -0.566 0.014 1.00 55.40 H new ATOM 111 N GLY A 10 -0.391 -0.999 3.578 1.00 33.51 N ATOM 112 CA GLY A 10 0.630 -2.043 3.455 1.00 64.24 C ATOM 113 C GLY A 10 1.759 -1.549 2.563 1.00 31.33 C ATOM 114 O GLY A 10 1.578 -1.644 1.362 1.00 60.21 O ATOM 0 H GLY A 10 -0.546 -0.659 4.527 1.00 33.51 H new ATOM 0 HA2 GLY A 10 1.018 -2.304 4.439 1.00 64.24 H new ATOM 0 HA3 GLY A 10 0.191 -2.948 3.035 1.00 64.24 H new ATOM 118 N GLY A 11 2.890 -1.022 3.115 1.00 1.42 N ATOM 119 CA GLY A 11 4.004 -0.396 2.356 1.00 2.02 C ATOM 120 C GLY A 11 5.201 -1.284 2.202 1.00 74.31 C ATOM 121 O GLY A 11 5.053 -2.421 2.609 1.00 74.22 O ATOM 0 H GLY A 11 3.052 -1.023 4.122 1.00 1.42 H new ATOM 0 HA2 GLY A 11 3.644 -0.112 1.367 1.00 2.02 H new ATOM 0 HA3 GLY A 11 4.306 0.522 2.861 1.00 2.02 H new ATOM 125 N ILE A 12 6.344 -0.804 1.639 1.00 41.11 N ATOM 126 CA ILE A 12 7.513 -1.665 1.473 1.00 2.12 C ATOM 127 C ILE A 12 8.500 -1.487 2.623 1.00 72.54 C ATOM 128 O ILE A 12 9.657 -1.756 2.383 1.00 52.11 O ATOM 129 CB ILE A 12 8.184 -1.491 0.067 1.00 14.23 C ATOM 130 CG1 ILE A 12 8.963 -2.784 -0.357 1.00 25.13 C ATOM 131 CG2 ILE A 12 9.081 -0.215 -0.034 1.00 33.25 C ATOM 132 CD1 ILE A 12 9.438 -2.764 -1.834 1.00 44.44 C ATOM 0 H ILE A 12 6.465 0.152 1.305 1.00 41.11 H new ATOM 0 HA ILE A 12 7.166 -2.697 1.510 1.00 2.12 H new ATOM 0 HB ILE A 12 7.371 -1.340 -0.644 1.00 14.23 H new ATOM 0 HG12 ILE A 12 9.829 -2.906 0.293 1.00 25.13 H new ATOM 0 HG13 ILE A 12 8.322 -3.652 -0.201 1.00 25.13 H new ATOM 0 HG21 ILE A 12 9.515 -0.154 -1.032 1.00 33.25 H new ATOM 0 HG22 ILE A 12 8.475 0.671 0.153 1.00 33.25 H new ATOM 0 HG23 ILE A 12 9.879 -0.272 0.706 1.00 33.25 H new ATOM 0 HD11 ILE A 12 9.969 -3.689 -2.058 1.00 44.44 H new ATOM 0 HD12 ILE A 12 8.574 -2.673 -2.493 1.00 44.44 H new ATOM 0 HD13 ILE A 12 10.105 -1.916 -1.990 1.00 44.44 H new ATOM 144 N THR A 13 8.103 -1.049 3.853 1.00 54.10 N ATOM 145 CA THR A 13 9.055 -0.775 4.921 1.00 2.42 C ATOM 146 C THR A 13 8.759 -1.622 6.153 1.00 13.13 C ATOM 147 O THR A 13 7.648 -1.597 6.685 1.00 41.12 O ATOM 148 CB THR A 13 9.040 0.713 5.319 1.00 13.35 C ATOM 149 OG1 THR A 13 7.897 0.990 6.136 1.00 33.25 O ATOM 150 CG2 THR A 13 9.015 1.603 4.086 1.00 2.41 C ATOM 0 H THR A 13 7.129 -0.885 4.109 1.00 54.10 H new ATOM 0 HA THR A 13 10.042 -1.031 4.537 1.00 2.42 H new ATOM 0 HB THR A 13 9.949 0.925 5.882 1.00 13.35 H new ATOM 0 HG1 THR A 13 7.600 0.165 6.574 1.00 33.25 H new ATOM 0 HG21 THR A 13 9.005 2.649 4.392 1.00 2.41 H new ATOM 0 HG22 THR A 13 9.901 1.411 3.481 1.00 2.41 H new ATOM 0 HG23 THR A 13 8.121 1.388 3.500 1.00 2.41 H new ATOM 158 N THR A 14 9.759 -2.372 6.605 1.00 61.23 N ATOM 159 CA THR A 14 9.605 -3.228 7.774 1.00 3.25 C ATOM 160 C THR A 14 9.736 -2.425 9.064 1.00 73.12 C ATOM 161 O THR A 14 10.504 -1.465 9.135 1.00 75.05 O ATOM 162 CB THR A 14 10.647 -4.362 7.782 1.00 63.23 C ATOM 163 OG1 THR A 14 10.945 -4.763 6.440 1.00 54.25 O ATOM 164 CG2 THR A 14 10.140 -5.558 8.573 1.00 74.33 C ATOM 0 H THR A 14 10.685 -2.404 6.179 1.00 61.23 H new ATOM 0 HA THR A 14 8.607 -3.662 7.718 1.00 3.25 H new ATOM 0 HB THR A 14 11.553 -3.989 8.259 1.00 63.23 H new ATOM 0 HG1 THR A 14 11.610 -5.483 6.454 1.00 54.25 H new ATOM 0 HG21 THR A 14 10.893 -6.346 8.564 1.00 74.33 H new ATOM 0 HG22 THR A 14 9.942 -5.257 9.602 1.00 74.33 H new ATOM 0 HG23 THR A 14 9.221 -5.930 8.121 1.00 74.33 H new