USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 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+ -122:sc= -2.67! (180deg=-5.83!) USER MOD Single : A 3 SER OG : rot 11:sc= 0.652 USER MOD Single : A 7 MET CE :methyl 171:sc= -3.63! (180deg=-3.84!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.032 0.053 3.370 1.00 0.00 N ATOM 2 CA GLU A 1 -6.737 1.311 3.011 1.00 0.00 C ATOM 3 C GLU A 1 -6.484 1.661 1.541 1.00 0.00 C ATOM 4 O GLU A 1 -7.406 2.077 0.830 1.00 0.00 O ATOM 5 CB GLU A 1 -6.234 2.426 3.947 1.00 0.00 C ATOM 6 CG GLU A 1 -7.029 3.730 3.875 1.00 0.00 C ATOM 7 CD GLU A 1 -6.494 4.797 4.814 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.322 5.203 4.652 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.248 5.228 5.711 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.721 -0.644 3.719 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.550 -0.327 2.530 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.331 0.248 4.113 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.814 1.193 3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.258 2.058 4.973 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.192 2.639 3.709 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.007 4.108 2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.072 3.528 4.118 1.00 0.00 H new ATOM 18 N GLU A 2 -5.226 1.486 1.108 1.00 0.00 N ATOM 19 CA GLU A 2 -4.816 1.775 -0.269 1.00 0.00 C ATOM 20 C GLU A 2 -4.837 0.513 -1.135 1.00 0.00 C ATOM 21 O GLU A 2 -5.697 0.383 -2.014 1.00 0.00 O ATOM 22 CB GLU A 2 -3.422 2.431 -0.287 1.00 0.00 C ATOM 23 CG GLU A 2 -3.359 3.834 0.331 1.00 0.00 C ATOM 24 CD GLU A 2 -3.511 3.860 1.848 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.658 3.269 2.541 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.483 4.472 2.336 1.00 0.00 O ATOM 0 H GLU A 2 -4.471 1.142 1.701 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.535 2.475 -0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.725 1.784 0.246 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.077 2.489 -1.319 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.407 4.293 0.065 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.143 4.448 -0.111 1.00 0.00 H new ATOM 33 N SER A 3 -3.886 -0.424 -0.878 1.00 0.00 N ATOM 34 CA SER A 3 -3.763 -1.710 -1.615 1.00 0.00 C ATOM 35 C SER A 3 -3.677 -1.533 -3.139 1.00 0.00 C ATOM 36 O SER A 3 -3.707 -2.523 -3.885 1.00 0.00 O ATOM 37 CB SER A 3 -4.908 -2.665 -1.255 1.00 0.00 C ATOM 38 OG SER A 3 -6.171 -2.087 -1.537 1.00 0.00 O ATOM 0 H SER A 3 -3.180 -0.308 -0.151 1.00 0.00 H new ATOM 0 HA SER A 3 -2.817 -2.147 -1.295 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.798 -3.594 -1.814 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.851 -2.921 -0.197 1.00 0.00 H new ATOM 0 HG SER A 3 -6.047 -1.273 -2.069 1.00 0.00 H new ATOM 44 N ASP A 4 -3.537 -0.274 -3.590 1.00 0.00 N ATOM 45 CA ASP A 4 -3.411 0.036 -5.019 1.00 0.00 C ATOM 46 C ASP A 4 -1.978 -0.247 -5.480 1.00 0.00 C ATOM 47 O ASP A 4 -1.629 -0.039 -6.649 1.00 0.00 O ATOM 48 CB ASP A 4 -3.814 1.499 -5.301 1.00 0.00 C ATOM 49 CG ASP A 4 -3.015 2.526 -4.506 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.095 2.514 -3.260 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.310 3.343 -5.136 1.00 0.00 O ATOM 0 H ASP A 4 -3.509 0.544 -2.982 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.091 -0.601 -5.585 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.689 1.701 -6.365 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.873 1.624 -5.075 1.00 0.00 H new ATOM 56 N ASP A 5 -1.174 -0.737 -4.522 1.00 0.00 N ATOM 57 CA ASP A 5 0.228 -1.082 -4.755 1.00 0.00 C ATOM 58 C ASP A 5 0.518 -2.494 -4.248 1.00 0.00 C ATOM 59 O ASP A 5 0.834 -3.390 -5.039 1.00 0.00 O ATOM 60 CB ASP A 5 1.145 -0.064 -4.062 1.00 0.00 C ATOM 61 CG ASP A 5 0.963 1.350 -4.589 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.233 1.587 -5.788 1.00 0.00 O ATOM 63 OD2 ASP A 5 0.549 2.226 -3.799 1.00 0.00 O ATOM 0 H ASP A 5 -1.484 -0.903 -3.564 1.00 0.00 H new ATOM 0 HA ASP A 5 0.423 -1.053 -5.827 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.947 -0.075 -2.990 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.183 -0.366 -4.198 1.00 0.00 H new ATOM 68 N ASP A 6 0.391 -2.674 -2.920 1.00 0.00 N ATOM 69 CA ASP A 6 0.613 -3.960 -2.259 1.00 0.00 C ATOM 70 C ASP A 6 -0.367 -4.148 -1.103 1.00 0.00 C ATOM 71 O ASP A 6 -1.132 -5.117 -1.078 1.00 0.00 O ATOM 72 CB ASP A 6 2.074 -4.084 -1.769 1.00 0.00 C ATOM 73 CG ASP A 6 2.522 -2.931 -0.877 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.551 -1.776 -1.358 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.840 -3.186 0.303 1.00 0.00 O ATOM 0 H ASP A 6 0.130 -1.925 -2.279 1.00 0.00 H new ATOM 0 HA ASP A 6 0.436 -4.751 -2.987 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.186 -5.020 -1.221 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.734 -4.140 -2.634 1.00 0.00 H new ATOM 80 N MET A 7 -0.321 -3.198 -0.160 1.00 0.00 N ATOM 81 CA MET A 7 -1.184 -3.197 1.027 1.00 0.00 C ATOM 82 C MET A 7 -1.760 -1.805 1.282 1.00 0.00 C ATOM 83 O MET A 7 -1.565 -0.891 0.476 1.00 0.00 O ATOM 84 CB MET A 7 -0.398 -3.654 2.260 1.00 0.00 C ATOM 85 CG MET A 7 0.094 -5.103 2.222 1.00 0.00 C ATOM 86 SD MET A 7 -1.146 -6.330 2.730 1.00 0.00 S ATOM 87 CE MET A 7 -2.264 -6.407 1.328 1.00 0.00 C ATOM 0 H MET A 7 0.319 -2.405 -0.200 1.00 0.00 H new ATOM 0 HA MET A 7 -2.004 -3.890 0.842 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.464 -2.998 2.385 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.027 -3.524 3.140 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.424 -5.335 1.209 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.965 -5.195 2.870 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.961 -7.234 1.463 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.820 -5.472 1.254 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.691 -6.561 0.414 1.00 0.00 H new ATOM 97 N GLY A 8 -2.459 -1.657 2.422 1.00 0.00 N ATOM 98 CA GLY A 8 -3.054 -0.381 2.800 1.00 0.00 C ATOM 99 C GLY A 8 -2.054 0.561 3.447 1.00 0.00 C ATOM 100 O GLY A 8 -2.432 1.415 4.258 1.00 0.00 O ATOM 0 H GLY A 8 -2.621 -2.410 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.476 0.095 1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.879 -0.559 3.490 1.00 0.00 H new ATOM 104 N PHE A 9 -0.774 0.392 3.075 1.00 0.00 N ATOM 105 CA PHE A 9 0.324 1.201 3.586 1.00 0.00 C ATOM 106 C PHE A 9 0.537 2.449 2.718 1.00 0.00 C ATOM 107 O PHE A 9 -0.137 3.465 2.924 1.00 0.00 O ATOM 108 CB PHE A 9 1.589 0.327 3.655 1.00 0.00 C ATOM 109 CG PHE A 9 1.556 -0.783 4.694 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.459 -1.633 4.839 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.645 -0.975 5.523 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.460 -2.636 5.789 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.651 -1.977 6.474 1.00 0.00 C ATOM 114 CZ PHE A 9 1.556 -2.808 6.608 1.00 0.00 C ATOM 0 H PHE A 9 -0.479 -0.318 2.405 1.00 0.00 H new ATOM 0 HA PHE A 9 0.086 1.558 4.588 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.756 -0.120 2.675 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.444 0.970 3.862 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.402 -1.505 4.200 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.506 -0.331 5.426 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.397 -3.285 5.890 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.512 -2.110 7.113 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.558 -3.591 7.352 1.00 0.00 H new ATOM 124 N GLY A 10 1.459 2.365 1.750 1.00 0.00 N ATOM 125 CA GLY A 10 1.728 3.494 0.864 1.00 0.00 C ATOM 126 C GLY A 10 2.874 3.232 -0.094 1.00 0.00 C ATOM 127 O GLY A 10 4.014 3.623 0.183 1.00 0.00 O ATOM 0 H GLY A 10 2.023 1.535 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.829 3.723 0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.957 4.374 1.465 1.00 0.00 H new ATOM 131 N LEU A 11 2.561 2.577 -1.236 1.00 0.00 N ATOM 132 CA LEU A 11 3.540 2.242 -2.296 1.00 0.00 C ATOM 133 C LEU A 11 4.736 1.415 -1.770 1.00 0.00 C ATOM 134 O LEU A 11 5.901 1.716 -2.069 1.00 0.00 O ATOM 135 CB LEU A 11 4.012 3.533 -3.002 1.00 0.00 C ATOM 136 CG LEU A 11 2.945 4.309 -3.805 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.848 4.900 -2.914 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.606 5.412 -4.603 1.00 0.00 C ATOM 0 H LEU A 11 1.614 2.264 -1.449 1.00 0.00 H new ATOM 0 HA LEU A 11 3.034 1.604 -3.021 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.425 4.203 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.826 3.274 -3.679 1.00 0.00 H new ATOM 0 HG LEU A 11 2.465 3.595 -4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.126 5.434 -3.532 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.343 4.097 -2.378 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.294 5.590 -2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.849 5.956 -5.168 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.115 6.097 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.331 4.978 -5.292 1.00 0.00 H new ATOM 149 N PHE A 12 4.416 0.363 -0.996 1.00 0.00 N ATOM 150 CA PHE A 12 5.419 -0.542 -0.422 1.00 0.00 C ATOM 151 C PHE A 12 5.707 -1.714 -1.366 1.00 0.00 C ATOM 152 O PHE A 12 6.411 -2.666 -0.997 1.00 0.00 O ATOM 153 CB PHE A 12 4.931 -1.053 0.949 1.00 0.00 C ATOM 154 CG PHE A 12 4.899 -0.016 2.056 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.402 1.266 1.853 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.373 -0.339 3.310 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.384 2.195 2.873 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.359 0.583 4.340 1.00 0.00 C ATOM 159 CZ PHE A 12 4.865 1.853 4.120 1.00 0.00 C ATOM 0 H PHE A 12 3.456 0.119 -0.753 1.00 0.00 H new ATOM 0 HA PHE A 12 6.350 0.008 -0.286 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.928 -1.463 0.829 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.576 -1.874 1.262 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.023 1.540 0.879 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.762 -1.330 3.491 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.995 3.187 2.696 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.734 0.310 5.315 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.855 2.577 4.922 1.00 0.00 H new ATOM 169 N ASP A 13 5.160 -1.622 -2.588 1.00 0.00 N ATOM 170 CA ASP A 13 5.339 -2.651 -3.618 1.00 0.00 C ATOM 171 C ASP A 13 6.521 -2.295 -4.525 1.00 0.00 C ATOM 172 O ASP A 13 7.253 -3.221 -4.934 1.00 0.00 O ATOM 173 CB ASP A 13 4.045 -2.798 -4.442 1.00 0.00 C ATOM 174 CG ASP A 13 4.064 -3.973 -5.415 1.00 0.00 C ATOM 175 OD1 ASP A 13 4.164 -5.133 -4.956 1.00 0.00 O ATOM 176 OD2 ASP A 13 3.976 -3.729 -6.638 1.00 0.00 O ATOM 177 OXT ASP A 13 6.701 -1.094 -4.818 1.00 0.00 O ATOM 0 H ASP A 13 4.584 -0.835 -2.887 1.00 0.00 H new ATOM 0 HA ASP A 13 5.555 -3.604 -3.135 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.203 -2.917 -3.760 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.875 -1.878 -5.001 1.00 0.00 H new TER 182 ASP A 13