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= -0.496 (180deg=-0.496) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 28:sc= 0.0383! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.351 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.652 0.498 -0.114 1.00 41.53 N ATOM 2 CA GLY A 1 1.947 -0.029 -1.447 1.00 62.34 C ATOM 3 C GLY A 1 2.869 -1.277 -1.573 1.00 41.31 C ATOM 4 O GLY A 1 3.391 -1.430 -2.660 1.00 62.53 O ATOM 0 H2 GLY A 1 1.028 1.326 -0.198 1.00 41.53 H new ATOM 0 HA2 GLY A 1 0.997 -0.271 -1.924 1.00 62.34 H new ATOM 0 HA3 GLY A 1 2.399 0.775 -2.027 1.00 62.34 H new ATOM 8 N GLY A 2 3.091 -2.181 -0.556 1.00 61.25 N ATOM 9 CA GLY A 2 4.093 -3.260 -0.655 1.00 53.15 C ATOM 10 C GLY A 2 3.916 -4.264 0.450 1.00 21.22 C ATOM 11 O GLY A 2 3.119 -3.997 1.326 1.00 32.13 O ATOM 0 H GLY A 2 2.583 -2.168 0.328 1.00 61.25 H new ATOM 0 HA2 GLY A 2 4.003 -3.757 -1.621 1.00 53.15 H new ATOM 0 HA3 GLY A 2 5.096 -2.835 -0.608 1.00 53.15 H new ATOM 15 N PRO A 3 4.619 -5.417 0.505 1.00 41.01 N ATOM 16 CA PRO A 3 4.377 -6.408 1.538 1.00 73.11 C ATOM 17 C PRO A 3 5.055 -6.143 2.879 1.00 71.24 C ATOM 18 O PRO A 3 5.663 -7.041 3.430 1.00 61.13 O ATOM 19 CB PRO A 3 5.032 -7.644 0.839 1.00 14.15 C ATOM 20 CG PRO A 3 6.240 -7.008 0.102 1.00 44.05 C ATOM 21 CD PRO A 3 5.578 -5.749 -0.518 1.00 12.53 C ATOM 0 HA PRO A 3 3.327 -6.475 1.823 1.00 73.11 H new ATOM 0 HB2 PRO A 3 5.347 -8.399 1.560 1.00 14.15 H new ATOM 0 HB3 PRO A 3 4.345 -8.131 0.147 1.00 14.15 H new ATOM 0 HG2 PRO A 3 7.052 -6.754 0.784 1.00 44.05 H new ATOM 0 HG3 PRO A 3 6.656 -7.671 -0.656 1.00 44.05 H new ATOM 0 HD2 PRO A 3 6.295 -4.946 -0.688 1.00 12.53 H new ATOM 0 HD3 PRO A 3 5.104 -5.961 -1.476 1.00 12.53 H new ATOM 29 N LEU A 4 4.909 -4.923 3.456 1.00 15.23 N ATOM 30 CA LEU A 4 5.570 -4.557 4.721 1.00 64.11 C ATOM 31 C LEU A 4 4.722 -3.431 5.344 1.00 40.53 C ATOM 32 O LEU A 4 3.567 -3.380 4.983 1.00 75.45 O ATOM 33 CB LEU A 4 7.062 -4.190 4.375 1.00 31.24 C ATOM 34 CG LEU A 4 8.079 -5.334 3.999 1.00 4.52 C ATOM 35 CD1 LEU A 4 9.427 -4.686 3.546 1.00 0.24 C ATOM 36 CD2 LEU A 4 8.305 -6.258 5.221 1.00 54.31 C ATOM 0 H LEU A 4 4.336 -4.179 3.058 1.00 15.23 H new ATOM 0 HA LEU A 4 5.627 -5.349 5.467 1.00 64.11 H new ATOM 0 HB2 LEU A 4 7.040 -3.487 3.542 1.00 31.24 H new ATOM 0 HB3 LEU A 4 7.474 -3.657 5.232 1.00 31.24 H new ATOM 0 HG LEU A 4 7.677 -5.935 3.183 1.00 4.52 H new ATOM 0 HD11 LEU A 4 10.137 -5.470 3.284 1.00 0.24 H new ATOM 0 HD12 LEU A 4 9.252 -4.050 2.678 1.00 0.24 H new ATOM 0 HD13 LEU A 4 9.834 -4.085 4.360 1.00 0.24 H new ATOM 0 HD21 LEU A 4 9.009 -7.047 4.955 1.00 54.31 H new ATOM 0 HD22 LEU A 4 8.709 -5.675 6.048 1.00 54.31 H new ATOM 0 HD23 LEU A 4 7.356 -6.704 5.520 1.00 54.31 H new ATOM 48 N ALA A 5 5.246 -2.550 6.237 1.00 12.32 N ATOM 49 CA ALA A 5 4.516 -1.503 6.942 1.00 40.25 C ATOM 50 C ALA A 5 5.158 -0.138 6.715 1.00 63.40 C ATOM 51 O ALA A 5 5.998 0.301 7.499 1.00 10.23 O ATOM 52 CB ALA A 5 4.448 -1.816 8.429 1.00 41.01 C ATOM 0 H ALA A 5 6.235 -2.565 6.485 1.00 12.32 H new ATOM 0 HA ALA A 5 3.502 -1.469 6.543 1.00 40.25 H new ATOM 0 HB1 ALA A 5 3.900 -1.026 8.942 1.00 41.01 H new ATOM 0 HB2 ALA A 5 3.937 -2.767 8.578 1.00 41.01 H new ATOM 0 HB3 ALA A 5 5.458 -1.879 8.834 1.00 41.01 H new ATOM 58 N GLY A 6 4.747 0.641 5.688 1.00 52.50 N ATOM 59 CA GLY A 6 5.136 2.049 5.497 1.00 35.04 C ATOM 60 C GLY A 6 4.088 3.028 4.968 1.00 32.10 C ATOM 61 O GLY A 6 4.337 4.217 5.071 1.00 22.12 O ATOM 0 H GLY A 6 4.124 0.298 4.957 1.00 52.50 H new ATOM 0 HA2 GLY A 6 5.491 2.428 6.455 1.00 35.04 H new ATOM 0 HA3 GLY A 6 5.984 2.069 4.813 1.00 35.04 H new ATOM 65 N GLU A 7 2.939 2.594 4.400 1.00 25.11 N ATOM 66 CA GLU A 7 1.876 3.478 3.893 1.00 40.22 C ATOM 67 C GLU A 7 0.612 2.964 4.550 1.00 55.43 C ATOM 68 O GLU A 7 0.674 1.944 5.235 1.00 11.21 O ATOM 69 CB GLU A 7 1.708 3.460 2.317 1.00 11.12 C ATOM 70 CG GLU A 7 1.845 2.039 1.761 1.00 43.41 C ATOM 71 CD GLU A 7 1.811 1.794 0.267 1.00 61.33 C ATOM 72 OE1 GLU A 7 1.980 2.717 -0.527 1.00 32.01 O ATOM 0 H GLU A 7 2.726 1.604 4.282 1.00 25.11 H new ATOM 0 HA GLU A 7 2.115 4.515 4.129 1.00 40.22 H new ATOM 0 HB2 GLU A 7 0.733 3.866 2.048 1.00 11.12 H new ATOM 0 HB3 GLU A 7 2.459 4.106 1.861 1.00 11.12 H new ATOM 0 HG2 GLU A 7 2.788 1.637 2.132 1.00 43.41 H new ATOM 0 HG3 GLU A 7 1.048 1.442 2.204 1.00 43.41 H new ATOM 79 N GLU A 8 -0.531 3.648 4.353 1.00 64.10 N ATOM 80 CA GLU A 8 -1.769 3.239 5.012 1.00 52.03 C ATOM 81 C GLU A 8 -2.180 1.847 4.560 1.00 21.12 C ATOM 82 O GLU A 8 -2.781 1.161 5.367 1.00 33.21 O ATOM 83 CB GLU A 8 -2.840 4.334 4.733 1.00 51.52 C ATOM 84 CG GLU A 8 -4.002 4.424 5.761 1.00 74.21 C ATOM 85 CD GLU A 8 -4.610 5.807 5.633 1.00 42.00 C ATOM 86 OE1 GLU A 8 -5.050 6.155 4.503 1.00 71.30 O ATOM 87 OE2 GLU A 8 -4.625 6.567 6.642 1.00 4.11 O ATOM 0 H GLU A 8 -0.616 4.469 3.754 1.00 64.10 H new ATOM 0 HA GLU A 8 -1.640 3.160 6.091 1.00 52.03 H new ATOM 0 HB2 GLU A 8 -2.340 5.302 4.693 1.00 51.52 H new ATOM 0 HB3 GLU A 8 -3.267 4.155 3.746 1.00 51.52 H new ATOM 0 HG2 GLU A 8 -4.750 3.656 5.564 1.00 74.21 H new ATOM 0 HG3 GLU A 8 -3.633 4.258 6.773 1.00 74.21 H new ATOM 94 N MET A 9 -1.874 1.406 3.311 1.00 52.00 N ATOM 95 CA MET A 9 -2.313 0.091 2.835 1.00 1.32 C ATOM 96 C MET A 9 -1.147 -0.864 2.645 1.00 54.12 C ATOM 97 O MET A 9 -0.909 -1.275 1.524 1.00 63.04 O ATOM 98 CB MET A 9 -3.064 0.253 1.481 1.00 3.51 C ATOM 99 CG MET A 9 -4.405 1.005 1.677 1.00 62.02 C ATOM 100 SD MET A 9 -5.205 1.214 0.054 1.00 74.52 S ATOM 101 CE MET A 9 -4.675 2.896 -0.400 1.00 43.10 C ATOM 0 H MET A 9 -1.332 1.942 2.633 1.00 52.00 H new ATOM 0 HA MET A 9 -2.974 -0.330 3.593 1.00 1.32 H new ATOM 0 HB2 MET A 9 -2.437 0.798 0.776 1.00 3.51 H new ATOM 0 HB3 MET A 9 -3.253 -0.728 1.046 1.00 3.51 H new ATOM 0 HG2 MET A 9 -5.056 0.446 2.349 1.00 62.02 H new ATOM 0 HG3 MET A 9 -4.229 1.977 2.139 1.00 62.02 H new ATOM 0 HE1 MET A 9 -5.091 3.158 -1.373 1.00 43.10 H new ATOM 0 HE2 MET A 9 -5.030 3.604 0.349 1.00 43.10 H new ATOM 0 HE3 MET A 9 -3.587 2.934 -0.448 1.00 43.10 H new ATOM 111 N GLY A 10 -0.436 -1.255 3.733 1.00 45.44 N ATOM 112 CA GLY A 10 0.616 -2.269 3.611 1.00 72.41 C ATOM 113 C GLY A 10 1.701 -1.760 2.674 1.00 1.42 C ATOM 114 O GLY A 10 1.495 -1.900 1.482 1.00 4.13 O ATOM 0 H GLY A 10 -0.574 -0.889 4.675 1.00 45.44 H new ATOM 0 HA2 GLY A 10 1.040 -2.489 4.591 1.00 72.41 H new ATOM 0 HA3 GLY A 10 0.197 -3.200 3.229 1.00 72.41 H new ATOM 118 N GLY A 11 2.823 -1.172 3.181 1.00 23.31 N ATOM 119 CA GLY A 11 3.892 -0.528 2.374 1.00 1.23 C ATOM 120 C GLY A 11 5.115 -1.377 2.200 1.00 72.42 C ATOM 121 O GLY A 11 5.008 -2.515 2.617 1.00 55.51 O ATOM 0 H GLY A 11 3.009 -1.134 4.183 1.00 23.31 H new ATOM 0 HA2 GLY A 11 3.492 -0.279 1.391 1.00 1.23 H new ATOM 0 HA3 GLY A 11 4.177 0.410 2.849 1.00 1.23 H new ATOM 125 N ILE A 12 6.229 -0.864 1.609 1.00 75.32 N ATOM 126 CA ILE A 12 7.424 -1.684 1.434 1.00 35.33 C ATOM 127 C ILE A 12 8.432 -1.439 2.555 1.00 71.23 C ATOM 128 O ILE A 12 9.592 -1.666 2.289 1.00 62.20 O ATOM 129 CB ILE A 12 8.056 -1.530 0.007 1.00 23.31 C ATOM 130 CG1 ILE A 12 8.875 -2.805 -0.398 1.00 44.15 C ATOM 131 CG2 ILE A 12 8.903 -0.227 -0.152 1.00 3.25 C ATOM 132 CD1 ILE A 12 9.309 -2.818 -1.888 1.00 21.50 C ATOM 0 H ILE A 12 6.309 0.091 1.259 1.00 75.32 H new ATOM 0 HA ILE A 12 7.113 -2.726 1.505 1.00 35.33 H new ATOM 0 HB ILE A 12 7.221 -1.433 -0.687 1.00 23.31 H new ATOM 0 HG12 ILE A 12 9.763 -2.871 0.231 1.00 44.15 H new ATOM 0 HG13 ILE A 12 8.274 -3.692 -0.196 1.00 44.15 H new ATOM 0 HG21 ILE A 12 9.312 -0.180 -1.161 1.00 3.25 H new ATOM 0 HG22 ILE A 12 8.269 0.642 0.023 1.00 3.25 H new ATOM 0 HG23 ILE A 12 9.719 -0.233 0.571 1.00 3.25 H new ATOM 0 HD11 ILE A 12 9.871 -3.729 -2.095 1.00 21.50 H new ATOM 0 HD12 ILE A 12 8.425 -2.784 -2.525 1.00 21.50 H new ATOM 0 HD13 ILE A 12 9.937 -1.950 -2.092 1.00 21.50 H new ATOM 144 N THR A 13 8.053 -0.987 3.787 1.00 24.20 N ATOM 145 CA THR A 13 9.021 -0.646 4.822 1.00 65.42 C ATOM 146 C THR A 13 8.787 -1.467 6.085 1.00 4.32 C ATOM 147 O THR A 13 7.691 -1.465 6.645 1.00 35.41 O ATOM 148 CB THR A 13 8.960 0.851 5.177 1.00 4.20 C ATOM 149 OG1 THR A 13 7.829 1.110 6.016 1.00 61.01 O ATOM 150 CG2 THR A 13 8.871 1.702 3.919 1.00 11.44 C ATOM 0 H THR A 13 7.081 -0.858 4.067 1.00 24.20 H new ATOM 0 HA THR A 13 10.008 -0.876 4.420 1.00 65.42 H new ATOM 0 HB THR A 13 9.874 1.113 5.710 1.00 4.20 H new ATOM 0 HG1 THR A 13 7.614 0.305 6.533 1.00 61.01 H new ATOM 0 HG21 THR A 13 8.829 2.756 4.195 1.00 11.44 H new ATOM 0 HG22 THR A 13 9.748 1.524 3.297 1.00 11.44 H new ATOM 0 HG23 THR A 13 7.972 1.436 3.363 1.00 11.44 H new ATOM 158 N THR A 14 9.826 -2.167 6.531 1.00 34.15 N ATOM 159 CA THR A 14 9.733 -2.992 7.729 1.00 32.40 C ATOM 160 C THR A 14 10.012 -2.173 8.984 1.00 35.42 C ATOM 161 O THR A 14 10.704 -1.157 8.933 1.00 1.43 O ATOM 162 CB THR A 14 10.717 -4.176 7.673 1.00 31.12 C ATOM 163 OG1 THR A 14 11.127 -4.409 6.321 1.00 32.11 O ATOM 164 CG2 THR A 14 10.080 -5.436 8.240 1.00 63.33 C ATOM 0 H THR A 14 10.741 -2.179 6.081 1.00 34.15 H new ATOM 0 HA THR A 14 8.714 -3.377 7.769 1.00 32.40 H new ATOM 0 HB THR A 14 11.588 -3.925 8.278 1.00 31.12 H new ATOM 0 HG1 THR A 14 11.754 -5.162 6.294 1.00 32.11 H new ATOM 0 HG21 THR A 14 10.793 -6.259 8.190 1.00 63.33 H new ATOM 0 HG22 THR A 14 9.796 -5.265 9.278 1.00 63.33 H new ATOM 0 HG23 THR A 14 9.193 -5.689 7.658 1.00 63.33 H new