USER MOD reduce.3.24.130724 H: found=0, std=0, add=41, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 43 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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 1.327 18.621 3.949 1.00 0.00 N ATOM 35 CA GLU A 3 0.625 19.844 3.556 1.00 0.00 C ATOM 36 C GLU A 3 0.086 19.755 2.125 1.00 0.00 C ATOM 37 O GLU A 3 0.838 19.847 1.152 1.00 0.00 O ATOM 38 CB GLU A 3 1.553 21.060 3.706 1.00 0.00 C ATOM 39 CG GLU A 3 2.860 20.944 2.930 1.00 0.00 C ATOM 40 CD GLU A 3 3.762 22.152 3.111 1.00 0.00 C ATOM 41 OE1 GLU A 3 3.351 23.266 2.721 1.00 0.00 O ATOM 42 OE2 GLU A 3 4.880 21.983 3.641 1.00 0.00 O ATOM 0 HA GLU A 3 -0.231 19.964 4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.023 21.952 3.372 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.781 21.201 4.762 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.391 20.049 3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.638 20.818 1.870 1.00 0.00 H new ATOM 49 N GLY A 4 -1.231 19.563 2.018 1.00 0.00 N ATOM 50 CA GLY A 4 -1.878 19.452 0.719 1.00 0.00 C ATOM 51 C GLY A 4 -2.559 18.108 0.523 1.00 0.00 C ATOM 52 O GLY A 4 -3.656 18.036 -0.032 1.00 0.00 O ATOM 0 H GLY A 4 -1.863 19.482 2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.615 20.248 0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.137 19.598 -0.067 1.00 0.00 H new ATOM 69 N PHE A 6 -3.249 16.055 3.132 1.00 0.00 N ATOM 70 CA PHE A 6 -3.664 15.694 4.492 1.00 0.00 C ATOM 71 C PHE A 6 -4.613 14.495 4.497 1.00 0.00 C ATOM 72 O PHE A 6 -4.375 13.513 5.203 1.00 0.00 O ATOM 73 CB PHE A 6 -4.323 16.896 5.179 1.00 0.00 C ATOM 74 CG PHE A 6 -4.684 16.654 6.620 1.00 0.00 C ATOM 75 CD1 PHE A 6 -3.741 16.175 7.516 1.00 0.00 C ATOM 76 CD2 PHE A 6 -5.969 16.904 7.076 1.00 0.00 C ATOM 77 CE1 PHE A 6 -4.072 15.951 8.839 1.00 0.00 C ATOM 78 CE2 PHE A 6 -6.305 16.683 8.398 1.00 0.00 C ATOM 79 CZ PHE A 6 -5.356 16.205 9.281 1.00 0.00 C ATOM 0 HA PHE A 6 -2.770 15.408 5.046 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.647 17.749 5.123 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.225 17.166 4.629 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.736 15.974 7.176 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.716 17.276 6.390 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.328 15.578 9.527 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.309 16.884 8.741 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.617 16.030 10.314 1.00 0.00 H new ATOM 89 N THR A 7 -5.678 14.575 3.704 1.00 0.00 N ATOM 90 CA THR A 7 -6.652 13.490 3.616 1.00 0.00 C ATOM 91 C THR A 7 -6.113 12.323 2.785 1.00 0.00 C ATOM 92 O THR A 7 -6.398 11.160 3.080 1.00 0.00 O ATOM 93 CB THR A 7 -7.985 13.973 3.002 1.00 0.00 C ATOM 94 OG1 THR A 7 -8.505 15.075 3.758 1.00 0.00 O ATOM 95 CG2 THR A 7 -9.011 12.847 2.975 1.00 0.00 C ATOM 0 H THR A 7 -5.889 15.379 3.113 1.00 0.00 H new ATOM 0 HA THR A 7 -6.833 13.150 4.636 1.00 0.00 H new ATOM 0 HB THR A 7 -7.789 14.293 1.978 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.349 15.375 3.360 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.941 13.212 2.538 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.629 12.021 2.376 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.199 12.501 3.992 1.00 0.00 H new ATOM 103 N SER A 8 -5.336 12.640 1.746 1.00 0.00 N ATOM 104 CA SER A 8 -4.767 11.619 0.866 1.00 0.00 C ATOM 105 C SER A 8 -3.942 10.603 1.650 1.00 0.00 C ATOM 106 O SER A 8 -4.010 9.402 1.383 1.00 0.00 O ATOM 107 CB SER A 8 -3.904 12.269 -0.218 1.00 0.00 C ATOM 108 OG SER A 8 -4.664 13.166 -1.007 1.00 0.00 O ATOM 0 H SER A 8 -5.087 13.597 1.494 1.00 0.00 H new ATOM 0 HA SER A 8 -5.596 11.090 0.395 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.074 12.802 0.245 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.472 11.497 -0.854 1.00 0.00 H new ATOM 0 HG SER A 8 -4.089 13.569 -1.691 1.00 0.00 H new ATOM 114 N ASP A 9 -3.167 11.090 2.619 1.00 0.00 N ATOM 115 CA ASP A 9 -2.333 10.221 3.443 1.00 0.00 C ATOM 116 C ASP A 9 -3.120 9.654 4.634 1.00 0.00 C ATOM 117 O ASP A 9 -2.586 9.528 5.738 1.00 0.00 O ATOM 118 CB ASP A 9 -1.094 10.987 3.927 1.00 0.00 C ATOM 119 CG ASP A 9 -0.090 10.096 4.640 1.00 0.00 C ATOM 120 OD1 ASP A 9 0.400 9.132 4.015 1.00 0.00 O ATOM 121 OD2 ASP A 9 0.207 10.366 5.823 1.00 0.00 O ATOM 0 H ASP A 9 -3.101 12.081 2.851 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.011 9.378 2.832 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.610 11.461 3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.406 11.785 4.600 1.00 0.00 H new ATOM 126 N PHE A 10 -4.391 9.300 4.406 1.00 0.00 N ATOM 127 CA PHE A 10 -5.231 8.733 5.462 1.00 0.00 C ATOM 128 C PHE A 10 -4.614 7.451 6.028 1.00 0.00 C ATOM 129 O PHE A 10 -4.717 7.183 7.226 1.00 0.00 O ATOM 130 CB PHE A 10 -6.657 8.469 4.947 1.00 0.00 C ATOM 131 CG PHE A 10 -6.730 7.668 3.670 1.00 0.00 C ATOM 132 CD1 PHE A 10 -6.389 6.324 3.647 1.00 0.00 C ATOM 133 CD2 PHE A 10 -7.152 8.266 2.492 1.00 0.00 C ATOM 134 CE1 PHE A 10 -6.464 5.595 2.474 1.00 0.00 C ATOM 135 CE2 PHE A 10 -7.229 7.542 1.318 1.00 0.00 C ATOM 136 CZ PHE A 10 -6.884 6.205 1.309 1.00 0.00 C ATOM 0 H PHE A 10 -4.856 9.397 3.503 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.290 9.463 6.269 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.217 7.944 5.721 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.154 9.426 4.788 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.061 5.841 4.556 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.424 9.311 2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.194 4.549 2.469 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.559 8.021 0.408 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.943 5.637 0.392 1.00 0.00 H new