USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 1 GLU N :NH3+ -164:sc= -0.0384 (180deg=-0.377) USER MOD Single : A 7 MET CE :methyl -123:sc= -0.158 (180deg=-2.98!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.698 8.381 -1.702 1.00 0.00 N ATOM 2 CA GLU A 1 -6.746 7.270 -1.960 1.00 0.00 C ATOM 3 C GLU A 1 -7.049 6.068 -1.071 1.00 0.00 C ATOM 4 O GLU A 1 -7.349 6.219 0.114 1.00 0.00 O ATOM 5 CB GLU A 1 -5.325 7.774 -1.700 1.00 0.00 C ATOM 6 CG GLU A 1 -4.922 8.949 -2.577 1.00 0.00 C ATOM 7 CD GLU A 1 -4.924 8.609 -4.056 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.219 7.444 -4.399 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.625 9.507 -4.870 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.652 9.066 -2.483 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.664 8.001 -1.631 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.446 8.855 -0.811 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.846 6.946 -2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.239 8.067 -0.654 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.624 6.955 -1.861 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.605 9.780 -2.399 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.927 9.287 -2.288 1.00 0.00 H new ATOM 18 N GLU A 2 -6.967 4.875 -1.649 1.00 0.00 N ATOM 19 CA GLU A 2 -7.233 3.648 -0.910 1.00 0.00 C ATOM 20 C GLU A 2 -6.151 2.607 -1.182 1.00 0.00 C ATOM 21 O GLU A 2 -5.192 2.869 -1.907 1.00 0.00 O ATOM 22 CB GLU A 2 -8.608 3.075 -1.276 1.00 0.00 C ATOM 23 CG GLU A 2 -9.772 4.005 -0.964 1.00 0.00 C ATOM 24 CD GLU A 2 -9.828 5.222 -1.871 1.00 0.00 C ATOM 25 OE1 GLU A 2 -9.029 5.293 -2.827 1.00 0.00 O ATOM 26 OE2 GLU A 2 -10.690 6.095 -1.637 1.00 0.00 O ATOM 0 H GLU A 2 -6.718 4.732 -2.628 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.228 3.893 0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.620 2.840 -2.340 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.753 2.137 -0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.706 3.450 -1.054 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.696 4.336 0.072 1.00 0.00 H new ATOM 33 N ALA A 3 -6.313 1.426 -0.594 1.00 0.00 N ATOM 34 CA ALA A 3 -5.350 0.346 -0.773 1.00 0.00 C ATOM 35 C ALA A 3 -5.827 -0.932 -0.090 1.00 0.00 C ATOM 36 O ALA A 3 -5.291 -1.333 0.943 1.00 0.00 O ATOM 37 CB ALA A 3 -3.988 0.759 -0.235 1.00 0.00 C ATOM 0 H ALA A 3 -7.101 1.193 0.010 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.260 0.145 -1.840 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.279 -0.057 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.637 1.641 -0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.071 0.989 0.827 1.00 0.00 H new ATOM 43 N ASP A 4 -6.837 -1.567 -0.674 1.00 0.00 N ATOM 44 CA ASP A 4 -7.386 -2.800 -0.121 1.00 0.00 C ATOM 45 C ASP A 4 -6.320 -3.889 -0.059 1.00 0.00 C ATOM 46 O ASP A 4 -6.349 -4.750 0.820 1.00 0.00 O ATOM 47 CB ASP A 4 -8.573 -3.276 -0.964 1.00 0.00 C ATOM 48 CG ASP A 4 -9.196 -4.549 -0.423 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.662 -4.536 0.735 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.217 -5.558 -1.159 1.00 0.00 O ATOM 0 H ASP A 4 -7.292 -1.249 -1.530 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.729 -2.595 0.893 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.329 -2.491 -0.997 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.242 -3.444 -1.989 1.00 0.00 H new ATOM 55 N ASP A 5 -5.381 -3.845 -0.999 1.00 0.00 N ATOM 56 CA ASP A 5 -4.305 -4.828 -1.050 1.00 0.00 C ATOM 57 C ASP A 5 -3.474 -4.790 0.229 1.00 0.00 C ATOM 58 O ASP A 5 -3.062 -3.722 0.682 1.00 0.00 O ATOM 59 CB ASP A 5 -3.409 -4.571 -2.265 1.00 0.00 C ATOM 60 CG ASP A 5 -2.280 -5.577 -2.381 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.192 -6.476 -1.517 1.00 0.00 O ATOM 62 OD2 ASP A 5 -1.483 -5.467 -3.336 1.00 0.00 O ATOM 0 H ASP A 5 -5.344 -3.140 -1.735 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.752 -5.818 -1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.014 -4.603 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.990 -3.567 -2.197 1.00 0.00 H new ATOM 67 N ASP A 6 -3.230 -5.962 0.805 1.00 0.00 N ATOM 68 CA ASP A 6 -2.452 -6.069 2.027 1.00 0.00 C ATOM 69 C ASP A 6 -1.046 -5.514 1.830 1.00 0.00 C ATOM 70 O ASP A 6 -0.116 -6.251 1.503 1.00 0.00 O ATOM 71 CB ASP A 6 -2.384 -7.531 2.461 1.00 0.00 C ATOM 72 CG ASP A 6 -3.754 -8.120 2.730 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.462 -7.596 3.617 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.121 -9.104 2.055 1.00 0.00 O ATOM 0 H ASP A 6 -3.563 -6.854 0.440 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.940 -5.480 2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.887 -8.114 1.686 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.774 -7.612 3.361 1.00 0.00 H new ATOM 79 N MET A 7 -0.898 -4.208 2.032 1.00 0.00 N ATOM 80 CA MET A 7 0.396 -3.553 1.877 1.00 0.00 C ATOM 81 C MET A 7 0.361 -2.138 2.447 1.00 0.00 C ATOM 82 O MET A 7 -0.709 -1.561 2.637 1.00 0.00 O ATOM 83 CB MET A 7 0.796 -3.511 0.401 1.00 0.00 C ATOM 84 CG MET A 7 -0.190 -2.756 -0.475 1.00 0.00 C ATOM 85 SD MET A 7 0.307 -2.723 -2.209 1.00 0.00 S ATOM 86 CE MET A 7 -1.038 -1.784 -2.929 1.00 0.00 C ATOM 0 H MET A 7 -1.657 -3.583 2.303 1.00 0.00 H new ATOM 0 HA MET A 7 1.136 -4.130 2.431 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.778 -3.046 0.312 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.892 -4.531 0.030 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.173 -3.219 -0.391 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.287 -1.734 -0.109 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.509 -2.370 -3.718 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.774 -1.554 -2.159 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.650 -0.856 -3.348 1.00 0.00 H new ATOM 96 N GLY A 8 1.539 -1.585 2.717 1.00 0.00 N ATOM 97 CA GLY A 8 1.620 -0.243 3.262 1.00 0.00 C ATOM 98 C GLY A 8 2.832 -0.051 4.152 1.00 0.00 C ATOM 99 O GLY A 8 2.704 0.070 5.370 1.00 0.00 O ATOM 0 H GLY A 8 2.438 -2.042 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.656 0.476 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.716 -0.031 3.833 1.00 0.00 H new ATOM 103 N PHE A 9 4.014 -0.025 3.542 1.00 0.00 N ATOM 104 CA PHE A 9 5.251 0.152 4.279 1.00 0.00 C ATOM 105 C PHE A 9 6.330 0.754 3.376 1.00 0.00 C ATOM 106 O PHE A 9 6.021 1.561 2.498 1.00 0.00 O ATOM 107 CB PHE A 9 5.675 -1.186 4.902 1.00 0.00 C ATOM 108 CG PHE A 9 5.779 -2.335 3.931 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.776 -2.379 2.967 1.00 0.00 C ATOM 110 CD2 PHE A 9 4.865 -3.376 3.986 1.00 0.00 C ATOM 111 CE1 PHE A 9 6.857 -3.438 2.081 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.943 -4.436 3.104 1.00 0.00 C ATOM 113 CZ PHE A 9 5.940 -4.467 2.151 1.00 0.00 C ATOM 0 H PHE A 9 4.136 -0.125 2.534 1.00 0.00 H new ATOM 0 HA PHE A 9 5.100 0.859 5.095 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.641 -1.053 5.389 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.959 -1.451 5.680 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.497 -1.577 2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.081 -3.358 4.729 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.637 -3.460 1.335 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.224 -5.240 3.160 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.003 -5.295 1.461 1.00 0.00 H new ATOM 123 N GLY A 10 7.590 0.390 3.592 1.00 0.00 N ATOM 124 CA GLY A 10 8.665 0.938 2.785 1.00 0.00 C ATOM 125 C GLY A 10 8.549 0.641 1.295 1.00 0.00 C ATOM 126 O GLY A 10 9.400 1.070 0.516 1.00 0.00 O ATOM 0 H GLY A 10 7.885 -0.273 4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.694 2.018 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.614 0.543 3.149 1.00 0.00 H new ATOM 130 N LEU A 11 7.510 -0.084 0.886 1.00 0.00 N ATOM 131 CA LEU A 11 7.325 -0.408 -0.524 1.00 0.00 C ATOM 132 C LEU A 11 7.008 0.851 -1.319 1.00 0.00 C ATOM 133 O LEU A 11 7.483 1.032 -2.441 1.00 0.00 O ATOM 134 CB LEU A 11 6.207 -1.447 -0.689 1.00 0.00 C ATOM 135 CG LEU A 11 5.998 -1.985 -2.111 1.00 0.00 C ATOM 136 CD1 LEU A 11 5.016 -3.147 -2.104 1.00 0.00 C ATOM 137 CD2 LEU A 11 5.532 -0.890 -3.060 1.00 0.00 C ATOM 0 H LEU A 11 6.790 -0.455 1.506 1.00 0.00 H new ATOM 0 HA LEU A 11 8.251 -0.834 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.420 -2.289 -0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.272 -1.003 -0.348 1.00 0.00 H new ATOM 0 HG LEU A 11 6.960 -2.346 -2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.881 -3.515 -3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.406 -3.949 -1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.057 -2.811 -1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.394 -1.307 -4.058 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.587 -0.479 -2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.281 -0.099 -3.098 1.00 0.00 H new ATOM 148 N PHE A 12 6.204 1.720 -0.723 1.00 0.00 N ATOM 149 CA PHE A 12 5.816 2.973 -1.363 1.00 0.00 C ATOM 150 C PHE A 12 5.643 4.091 -0.338 1.00 0.00 C ATOM 151 O PHE A 12 4.987 5.096 -0.609 1.00 0.00 O ATOM 152 CB PHE A 12 4.523 2.783 -2.166 1.00 0.00 C ATOM 153 CG PHE A 12 3.371 2.239 -1.361 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.851 2.947 -0.286 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.808 1.014 -1.683 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.795 2.443 0.448 1.00 0.00 C ATOM 157 CE2 PHE A 12 1.751 0.506 -0.952 1.00 0.00 C ATOM 158 CZ PHE A 12 1.244 1.221 0.114 1.00 0.00 C ATOM 0 H PHE A 12 5.806 1.581 0.206 1.00 0.00 H new ATOM 0 HA PHE A 12 6.617 3.263 -2.043 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.231 3.741 -2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.721 2.108 -2.998 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.277 3.903 -0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.200 0.449 -2.516 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.400 3.004 1.282 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.322 -0.450 -1.215 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.418 0.826 0.686 1.00 0.00 H new ATOM 168 N ASP A 13 6.238 3.914 0.840 1.00 0.00 N ATOM 169 CA ASP A 13 6.149 4.911 1.903 1.00 0.00 C ATOM 170 C ASP A 13 6.525 6.298 1.389 1.00 0.00 C ATOM 171 O ASP A 13 7.228 6.375 0.358 1.00 0.00 O ATOM 172 CB ASP A 13 7.059 4.527 3.070 1.00 0.00 C ATOM 173 CG ASP A 13 8.520 4.460 2.669 1.00 0.00 C ATOM 174 OD1 ASP A 13 8.824 4.712 1.484 1.00 0.00 O ATOM 175 OD2 ASP A 13 9.361 4.154 3.541 1.00 0.00 O ATOM 176 OXT ASP A 13 6.115 7.294 2.020 1.00 0.00 O ATOM 0 H ASP A 13 6.787 3.089 1.082 1.00 0.00 H new ATOM 0 HA ASP A 13 5.116 4.940 2.248 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.939 5.253 3.874 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.749 3.560 3.465 1.00 0.00 H new TER 181 ASP A 13