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+ -169:sc=-0.00628 (180deg=-0.224) USER MOD Single : A 7 MET CE :methyl -123:sc= -0.155 (180deg=-2.97!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.966 8.057 -2.228 1.00 0.00 N ATOM 2 CA GLU A 1 -6.737 7.275 -1.931 1.00 0.00 C ATOM 3 C GLU A 1 -7.050 6.069 -1.054 1.00 0.00 C ATOM 4 O GLU A 1 -7.366 6.211 0.127 1.00 0.00 O ATOM 5 CB GLU A 1 -5.736 8.194 -1.226 1.00 0.00 C ATOM 6 CG GLU A 1 -5.332 9.407 -2.051 1.00 0.00 C ATOM 7 CD GLU A 1 -4.639 9.035 -3.347 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.450 7.826 -3.597 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.280 9.955 -4.112 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.762 8.757 -2.970 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.716 7.415 -2.555 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.282 8.548 -1.367 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.315 6.901 -2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.169 8.534 -0.285 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.843 7.621 -0.978 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.219 9.999 -2.276 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.670 10.038 -1.459 1.00 0.00 H new ATOM 18 N GLU A 2 -6.960 4.879 -1.640 1.00 0.00 N ATOM 19 CA GLU A 2 -7.234 3.646 -0.912 1.00 0.00 C ATOM 20 C GLU A 2 -6.152 2.606 -1.183 1.00 0.00 C ATOM 21 O GLU A 2 -5.193 2.868 -1.909 1.00 0.00 O ATOM 22 CB GLU A 2 -8.607 3.079 -1.294 1.00 0.00 C ATOM 23 CG GLU A 2 -9.772 4.010 -0.985 1.00 0.00 C ATOM 24 CD GLU A 2 -9.818 5.233 -1.882 1.00 0.00 C ATOM 25 OE1 GLU A 2 -9.010 5.311 -2.831 1.00 0.00 O ATOM 26 OE2 GLU A 2 -10.681 6.106 -1.648 1.00 0.00 O ATOM 0 H GLU A 2 -6.699 4.743 -2.617 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.237 3.883 0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.610 2.852 -2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.759 2.137 -0.767 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.706 3.458 -1.087 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.704 4.333 0.054 1.00 0.00 H new ATOM 33 N ALA A 3 -6.313 1.425 -0.595 1.00 0.00 N ATOM 34 CA ALA A 3 -5.351 0.345 -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 -5.292 -1.333 0.943 1.00 0.00 O ATOM 37 CB ALA A 3 -3.989 0.759 -0.236 1.00 0.00 C ATOM 0 H ALA A 3 -7.101 1.192 0.009 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.262 0.142 -1.840 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.280 -0.057 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.639 1.640 -0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.072 0.991 0.826 1.00 0.00 H new ATOM 43 N ASP A 4 -6.837 -1.568 -0.675 1.00 0.00 N ATOM 44 CA ASP A 4 -7.387 -2.801 -0.122 1.00 0.00 C ATOM 45 C ASP A 4 -6.320 -3.890 -0.060 1.00 0.00 C ATOM 46 O ASP A 4 -6.349 -4.751 0.820 1.00 0.00 O ATOM 47 CB ASP A 4 -8.572 -3.277 -0.965 1.00 0.00 C ATOM 48 CG ASP A 4 -9.196 -4.550 -0.424 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.662 -4.537 0.734 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.217 -5.559 -1.160 1.00 0.00 O ATOM 0 H ASP A 4 -7.291 -1.250 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.731 -2.596 0.892 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.328 -2.492 -1.000 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.240 -3.446 -1.990 1.00 0.00 H new ATOM 55 N ASP A 5 -5.381 -3.846 -0.999 1.00 0.00 N ATOM 56 CA ASP A 5 -4.304 -4.829 -1.050 1.00 0.00 C ATOM 57 C ASP A 5 -3.473 -4.790 0.229 1.00 0.00 C ATOM 58 O ASP A 5 -3.062 -3.722 0.681 1.00 0.00 O ATOM 59 CB ASP A 5 -3.410 -4.572 -2.264 1.00 0.00 C ATOM 60 CG ASP A 5 -2.279 -5.578 -2.380 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.191 -6.476 -1.516 1.00 0.00 O ATOM 62 OD2 ASP A 5 -1.482 -5.468 -3.335 1.00 0.00 O ATOM 0 H ASP A 5 -5.344 -3.141 -1.735 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.750 -5.819 -1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.015 -4.605 -3.170 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.992 -3.567 -2.197 1.00 0.00 H new ATOM 67 N ASP A 6 -3.230 -5.963 0.806 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 -5.513 1.831 1.00 0.00 C ATOM 70 O ASP A 6 -0.116 -6.250 1.505 1.00 0.00 O ATOM 71 CB ASP A 6 -2.384 -7.530 2.462 1.00 0.00 C ATOM 72 CG ASP A 6 -3.755 -8.119 2.731 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.462 -7.595 3.617 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.121 -9.104 2.056 1.00 0.00 O ATOM 0 H ASP A 6 -3.564 -6.855 0.442 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.940 -5.480 2.803 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.887 -8.114 1.687 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.775 -7.610 3.362 1.00 0.00 H new ATOM 79 N MET A 7 -0.898 -4.207 2.032 1.00 0.00 N ATOM 80 CA MET A 7 0.396 -3.552 1.877 1.00 0.00 C ATOM 81 C MET A 7 0.360 -2.138 2.447 1.00 0.00 C ATOM 82 O MET A 7 -0.710 -1.561 2.637 1.00 0.00 O ATOM 83 CB MET A 7 0.796 -3.510 0.401 1.00 0.00 C ATOM 84 CG MET A 7 -0.190 -2.756 -0.476 1.00 0.00 C ATOM 85 SD MET A 7 0.308 -2.724 -2.208 1.00 0.00 S ATOM 86 CE MET A 7 -1.038 -1.785 -2.929 1.00 0.00 C ATOM 0 H MET A 7 -1.658 -3.582 2.302 1.00 0.00 H new ATOM 0 HA MET A 7 1.137 -4.129 2.430 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.778 -3.045 0.312 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.892 -4.530 0.030 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.173 -3.220 -0.393 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.288 -1.734 -0.111 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.509 -2.371 -3.718 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.775 -1.555 -2.159 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.650 -0.857 -3.349 1.00 0.00 H new ATOM 96 N GLY A 8 1.538 -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 2.833 -0.050 4.152 1.00 0.00 C ATOM 99 O GLY A 8 2.704 0.072 5.370 1.00 0.00 O ATOM 0 H GLY A 8 2.437 -2.043 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 0.717 -0.031 3.834 1.00 0.00 H new ATOM 103 N PHE A 9 4.013 -0.024 3.542 1.00 0.00 N ATOM 104 CA PHE A 9 5.250 0.153 4.279 1.00 0.00 C ATOM 105 C PHE A 9 6.330 0.755 3.376 1.00 0.00 C ATOM 106 O PHE A 9 6.020 1.561 2.498 1.00 0.00 O ATOM 107 CB PHE A 9 5.674 -1.186 4.903 1.00 0.00 C ATOM 108 CG PHE A 9 5.779 -2.334 3.932 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.775 -2.379 2.967 1.00 0.00 C ATOM 110 CD2 PHE A 9 4.864 -3.375 3.988 1.00 0.00 C ATOM 111 CE1 PHE A 9 6.857 -3.438 2.083 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.942 -4.435 3.105 1.00 0.00 C ATOM 113 CZ PHE A 9 5.939 -4.467 2.152 1.00 0.00 C ATOM 0 H PHE A 9 4.135 -0.124 2.534 1.00 0.00 H new ATOM 0 HA PHE A 9 5.098 0.860 5.094 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.639 -1.053 5.391 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.957 -1.451 5.680 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.495 -1.576 2.906 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.081 -3.357 4.731 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.639 -3.461 1.338 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.222 -5.238 3.161 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.001 -5.295 1.461 1.00 0.00 H new ATOM 123 N GLY A 10 7.589 0.391 3.591 1.00 0.00 N ATOM 124 CA GLY A 10 8.664 0.939 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 9.399 1.071 0.515 1.00 0.00 O ATOM 0 H GLY A 10 7.884 -0.272 4.307 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.693 2.019 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.612 0.545 3.150 1.00 0.00 H new ATOM 130 N LEU A 11 7.509 -0.084 0.886 1.00 0.00 N ATOM 131 CA LEU A 11 7.325 -0.409 -0.524 1.00 0.00 C ATOM 132 C LEU A 11 7.007 0.851 -1.319 1.00 0.00 C ATOM 133 O LEU A 11 7.482 1.030 -2.441 1.00 0.00 O ATOM 134 CB LEU A 11 6.206 -1.447 -0.688 1.00 0.00 C ATOM 135 CG LEU A 11 5.997 -1.986 -2.110 1.00 0.00 C ATOM 136 CD1 LEU A 11 5.015 -3.149 -2.103 1.00 0.00 C ATOM 137 CD2 LEU A 11 5.531 -0.892 -3.060 1.00 0.00 C ATOM 0 H LEU A 11 6.788 -0.454 1.506 1.00 0.00 H new ATOM 0 HA LEU A 11 8.251 -0.835 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.418 -2.289 -0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.271 -1.002 -0.347 1.00 0.00 H new ATOM 0 HG LEU A 11 6.960 -2.347 -2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.880 -3.517 -3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.405 -3.951 -1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.056 -2.813 -1.708 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.394 -1.310 -4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.586 -0.481 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.279 -0.101 -3.099 1.00 0.00 H new ATOM 148 N PHE A 12 6.204 1.720 -0.724 1.00 0.00 N ATOM 149 CA PHE A 12 5.816 2.972 -1.364 1.00 0.00 C ATOM 150 C PHE A 12 5.643 4.090 -0.339 1.00 0.00 C ATOM 151 O PHE A 12 4.987 5.096 -0.611 1.00 0.00 O ATOM 152 CB PHE A 12 4.523 2.782 -2.167 1.00 0.00 C ATOM 153 CG PHE A 12 3.371 2.240 -1.361 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.851 2.948 -0.287 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.807 1.014 -1.683 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.794 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 1.222 0.114 1.00 0.00 C ATOM 0 H PHE A 12 5.806 1.582 0.205 1.00 0.00 H new ATOM 0 HA PHE A 12 6.617 3.262 -2.044 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.232 3.740 -2.598 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.721 2.105 -2.998 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.277 3.905 -0.022 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.199 0.449 -2.516 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.399 3.004 1.283 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.322 -0.450 -1.214 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.418 0.827 0.686 1.00 0.00 H new ATOM 168 N ASP A 13 6.239 3.914 0.839 1.00 0.00 N ATOM 169 CA ASP A 13 6.149 4.911 1.901 1.00 0.00 C ATOM 170 C ASP A 13 6.526 6.298 1.387 1.00 0.00 C ATOM 171 O ASP A 13 7.204 6.376 0.340 1.00 0.00 O ATOM 172 CB ASP A 13 7.060 4.527 3.069 1.00 0.00 C ATOM 173 CG ASP A 13 8.521 4.460 2.668 1.00 0.00 C ATOM 174 OD1 ASP A 13 8.824 4.712 1.482 1.00 0.00 O ATOM 175 OD2 ASP A 13 9.362 4.154 3.539 1.00 0.00 O ATOM 176 OXT ASP A 13 6.140 7.294 2.034 1.00 0.00 O ATOM 0 H ASP A 13 6.789 3.090 1.081 1.00 0.00 H new ATOM 0 HA ASP A 13 5.115 4.940 2.245 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.940 5.253 3.873 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.750 3.560 3.464 1.00 0.00 H new TER 181 ASP A 13