USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -160:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 45:sc= 0.735 USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -10.390 2.341 -2.323 1.00 0.00 N ATOM 21 CA GLN A 2 -9.013 1.767 -2.353 1.00 0.00 C ATOM 22 C GLN A 2 -8.019 2.773 -1.722 1.00 0.00 C ATOM 23 O GLN A 2 -8.026 3.999 -2.097 1.00 0.00 O ATOM 24 CB GLN A 2 -8.587 1.367 -3.796 1.00 0.00 C ATOM 25 CG GLN A 2 -8.894 -0.086 -4.163 1.00 0.00 C ATOM 26 CD GLN A 2 -9.042 -0.316 -5.670 1.00 0.00 C ATOM 27 OE1 GLN A 2 -10.142 -0.198 -6.218 1.00 0.00 O ATOM 28 NE2 GLN A 2 -7.941 -0.662 -6.355 1.00 0.00 N ATOM 0 HA GLN A 2 -9.004 0.850 -1.764 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.091 2.023 -4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.516 1.539 -3.907 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -8.097 -0.725 -3.782 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.814 -0.392 -3.664 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.047 -0.751 -5.872 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.998 -0.836 -7.358 1.00 0.00 H new ATOM 37 N ILE A 3 -7.199 2.231 -0.738 1.00 0.00 N ATOM 38 CA ILE A 3 -6.181 2.988 0.033 1.00 0.00 C ATOM 39 C ILE A 3 -4.770 2.298 -0.115 1.00 0.00 C ATOM 40 O ILE A 3 -4.616 1.116 0.296 1.00 0.00 O ATOM 41 CB ILE A 3 -6.736 3.304 1.532 1.00 0.00 C ATOM 42 CG1 ILE A 3 -6.048 4.578 2.151 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.763 2.105 2.542 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.979 5.771 2.361 1.00 0.00 C ATOM 0 H ILE A 3 -7.245 1.247 -0.473 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.006 3.984 -0.373 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.793 3.512 1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -5.607 4.306 3.110 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.229 4.884 1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.152 2.446 3.501 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.403 1.314 2.151 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.752 1.720 2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.417 6.600 2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.401 6.076 1.403 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -7.785 5.489 3.039 1.00 0.00 H new ATOM 56 N PHE A 4 -3.808 3.079 -0.746 1.00 0.00 N ATOM 57 CA PHE A 4 -2.405 2.659 -1.047 1.00 0.00 C ATOM 58 C PHE A 4 -1.359 3.362 -0.145 1.00 0.00 C ATOM 59 O PHE A 4 -1.524 4.577 0.183 1.00 0.00 O ATOM 60 CB PHE A 4 -2.102 2.919 -2.562 1.00 0.00 C ATOM 61 CG PHE A 4 -2.234 1.723 -3.525 1.00 0.00 C ATOM 62 CD1 PHE A 4 -3.580 1.366 -4.188 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.008 0.880 -3.891 1.00 0.00 C ATOM 64 CE1 PHE A 4 -3.684 0.215 -5.164 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.119 -0.277 -4.862 1.00 0.00 C ATOM 66 CZ PHE A 4 -2.456 -0.609 -5.499 1.00 0.00 C ATOM 0 H PHE A 4 -4.006 4.030 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.322 1.594 -0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.770 3.707 -2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.086 3.305 -2.641 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.460 1.946 -3.952 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.050 1.114 -3.450 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.633 -0.020 -5.622 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.246 -0.866 -5.101 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.533 -1.434 -6.192 1.00 0.00 H new ATOM 76 N VAL A 5 -0.288 2.553 0.229 1.00 0.00 N ATOM 77 CA VAL A 5 0.881 2.973 1.096 1.00 0.00 C ATOM 78 C VAL A 5 2.211 2.352 0.573 1.00 0.00 C ATOM 79 O VAL A 5 2.243 1.116 0.290 1.00 0.00 O ATOM 80 CB VAL A 5 0.702 2.717 2.681 1.00 0.00 C ATOM 81 CG1 VAL A 5 -0.151 3.817 3.303 1.00 0.00 C ATOM 82 CG2 VAL A 5 0.126 1.327 3.104 1.00 0.00 C ATOM 0 H VAL A 5 -0.219 1.581 -0.071 1.00 0.00 H new ATOM 0 HA VAL A 5 0.919 4.058 1.001 1.00 0.00 H new ATOM 0 HB VAL A 5 1.724 2.729 3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.263 3.631 4.371 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.333 4.782 3.152 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.134 3.826 2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.054 1.278 4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.865 1.196 2.668 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.786 0.536 2.748 1.00 0.00 H new ATOM 92 N LYS A 6 3.268 3.250 0.447 1.00 0.00 N ATOM 93 CA LYS A 6 4.640 2.909 -0.047 1.00 0.00 C ATOM 94 C LYS A 6 5.733 3.094 1.050 1.00 0.00 C ATOM 95 O LYS A 6 5.639 4.047 1.881 1.00 0.00 O ATOM 96 CB LYS A 6 4.961 3.750 -1.309 1.00 0.00 C ATOM 97 CG LYS A 6 5.665 2.971 -2.438 1.00 0.00 C ATOM 98 CD LYS A 6 5.476 3.622 -3.818 1.00 0.00 C ATOM 99 CE LYS A 6 6.687 3.414 -4.725 1.00 0.00 C ATOM 100 NZ LYS A 6 6.404 3.813 -6.131 1.00 0.00 N ATOM 0 H LYS A 6 3.173 4.235 0.692 1.00 0.00 H new ATOM 0 HA LYS A 6 4.650 1.851 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.032 4.167 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.591 4.591 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.730 2.902 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.279 1.952 -2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.590 3.205 -4.296 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.297 4.690 -3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.528 3.994 -4.346 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.985 2.366 -4.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.251 3.656 -6.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.618 3.242 -6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.145 4.820 -6.161 1.00 0.00 H new ATOM 114 N THR A 7 6.757 2.150 0.994 1.00 0.00 N ATOM 115 CA THR A 7 7.954 2.073 1.912 1.00 0.00 C ATOM 116 C THR A 7 9.287 2.186 1.116 1.00 0.00 C ATOM 117 O THR A 7 9.367 1.683 -0.046 1.00 0.00 O ATOM 118 CB THR A 7 7.981 0.760 2.779 1.00 0.00 C ATOM 119 OG1 THR A 7 7.605 -0.381 2.002 1.00 0.00 O ATOM 120 CG2 THR A 7 7.072 0.859 4.006 1.00 0.00 C ATOM 0 H THR A 7 6.763 1.411 0.291 1.00 0.00 H new ATOM 0 HA THR A 7 7.857 2.921 2.590 1.00 0.00 H new ATOM 0 HB THR A 7 9.009 0.641 3.123 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.323 -1.105 2.599 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.124 -0.070 4.573 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.399 1.687 4.635 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.045 1.031 3.685 1.00 0.00 H new ATOM 128 N LEU A 8 10.324 2.860 1.779 1.00 0.00 N ATOM 129 CA LEU A 8 11.727 3.116 1.237 1.00 0.00 C ATOM 130 C LEU A 8 12.581 1.808 0.976 1.00 0.00 C ATOM 131 O LEU A 8 13.581 1.874 0.192 1.00 0.00 O ATOM 132 CB LEU A 8 12.476 4.091 2.190 1.00 0.00 C ATOM 133 CG LEU A 8 12.239 5.613 1.896 1.00 0.00 C ATOM 134 CD1 LEU A 8 11.595 6.329 3.081 1.00 0.00 C ATOM 135 CD2 LEU A 8 13.535 6.327 1.504 1.00 0.00 C ATOM 0 H LEU A 8 10.198 3.242 2.716 1.00 0.00 H new ATOM 0 HA LEU A 8 11.603 3.566 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.169 3.882 3.215 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.545 3.886 2.129 1.00 0.00 H new ATOM 0 HG LEU A 8 11.551 5.655 1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.449 7.381 2.835 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.631 5.871 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.245 6.247 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.326 7.379 1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.256 6.245 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.947 5.866 0.606 1.00 0.00 H new ATOM 147 N ASP A 9 12.134 0.636 1.612 1.00 0.00 N ATOM 148 CA ASP A 9 12.766 -0.741 1.498 1.00 0.00 C ATOM 149 C ASP A 9 12.562 -1.398 0.096 1.00 0.00 C ATOM 150 O ASP A 9 13.519 -2.067 -0.384 1.00 0.00 O ATOM 151 CB ASP A 9 12.236 -1.677 2.615 1.00 0.00 C ATOM 152 CG ASP A 9 13.171 -1.768 3.816 1.00 0.00 C ATOM 153 OD1 ASP A 9 13.016 -0.957 4.757 1.00 0.00 O ATOM 154 OD2 ASP A 9 14.049 -2.662 3.823 1.00 0.00 O ATOM 0 H ASP A 9 11.316 0.637 2.221 1.00 0.00 H new ATOM 0 HA ASP A 9 13.840 -0.598 1.622 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.261 -1.320 2.948 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.086 -2.675 2.203 1.00 0.00 H new ATOM 159 N GLY A 10 11.325 -1.164 -0.526 1.00 0.00 N ATOM 160 CA GLY A 10 10.935 -1.674 -1.870 1.00 0.00 C ATOM 161 C GLY A 10 9.805 -2.701 -1.845 1.00 0.00 C ATOM 162 O GLY A 10 9.979 -3.782 -2.466 1.00 0.00 O ATOM 0 H GLY A 10 10.590 -0.612 -0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.632 -0.832 -2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.808 -2.122 -2.344 1.00 0.00 H new ATOM 166 N LYS A 11 8.656 -2.335 -1.136 1.00 0.00 N ATOM 167 CA LYS A 11 7.401 -3.177 -0.985 1.00 0.00 C ATOM 168 C LYS A 11 6.117 -2.290 -1.001 1.00 0.00 C ATOM 169 O LYS A 11 6.088 -1.244 -0.291 1.00 0.00 O ATOM 170 CB LYS A 11 7.425 -4.175 0.265 1.00 0.00 C ATOM 171 CG LYS A 11 7.813 -3.619 1.672 1.00 0.00 C ATOM 172 CD LYS A 11 8.411 -4.695 2.592 1.00 0.00 C ATOM 173 CE LYS A 11 8.180 -4.405 4.076 1.00 0.00 C ATOM 174 NZ LYS A 11 6.909 -5.006 4.573 1.00 0.00 N ATOM 0 H LYS A 11 8.584 -1.439 -0.654 1.00 0.00 H new ATOM 0 HA LYS A 11 7.377 -3.827 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.434 -4.620 0.349 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.118 -4.982 0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.532 -2.809 1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.929 -3.192 2.146 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.974 -5.662 2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.482 -4.772 2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.016 -4.795 4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.157 -3.327 4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.792 -4.785 5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.108 -4.615 4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.940 -6.038 4.446 1.00 0.00 H new ATOM 188 N THR A 12 5.093 -2.750 -1.822 1.00 0.00 N ATOM 189 CA THR A 12 3.753 -2.078 -2.012 1.00 0.00 C ATOM 190 C THR A 12 2.595 -2.995 -1.532 1.00 0.00 C ATOM 191 O THR A 12 2.605 -4.232 -1.832 1.00 0.00 O ATOM 192 CB THR A 12 3.484 -1.615 -3.492 1.00 0.00 C ATOM 193 OG1 THR A 12 3.885 -2.622 -4.435 1.00 0.00 O ATOM 194 CG2 THR A 12 4.190 -0.295 -3.820 1.00 0.00 C ATOM 0 H THR A 12 5.184 -3.605 -2.371 1.00 0.00 H new ATOM 0 HA THR A 12 3.789 -1.178 -1.398 1.00 0.00 H new ATOM 0 HB THR A 12 2.409 -1.457 -3.575 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.705 -2.308 -5.346 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.976 -0.014 -4.851 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.831 0.486 -3.150 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.266 -0.416 -3.693 1.00 0.00 H new ATOM 202 N ILE A 13 1.616 -2.355 -0.766 1.00 0.00 N ATOM 203 CA ILE A 13 0.384 -3.019 -0.165 1.00 0.00 C ATOM 204 C ILE A 13 -0.839 -2.055 -0.113 1.00 0.00 C ATOM 205 O ILE A 13 -0.656 -0.855 0.241 1.00 0.00 O ATOM 206 CB ILE A 13 0.600 -3.717 1.277 1.00 0.00 C ATOM 207 CG1 ILE A 13 1.361 -2.832 2.372 1.00 0.00 C ATOM 208 CG2 ILE A 13 1.299 -5.080 1.095 1.00 0.00 C ATOM 209 CD1 ILE A 13 0.581 -2.612 3.666 1.00 0.00 C ATOM 0 H ILE A 13 1.666 -1.359 -0.551 1.00 0.00 H new ATOM 0 HA ILE A 13 0.178 -3.834 -0.859 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.402 -3.844 1.688 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.310 -3.312 2.612 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.596 -1.861 1.936 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.443 -5.548 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.681 -5.725 0.470 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.267 -4.931 0.617 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.173 -2.002 4.349 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.356 -2.102 3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.368 -3.575 4.131 1.00 0.00 H new ATOM 221 N THR A 14 -2.058 -2.638 -0.447 1.00 0.00 N ATOM 222 CA THR A 14 -3.389 -1.935 -0.449 1.00 0.00 C ATOM 223 C THR A 14 -4.460 -2.707 0.406 1.00 0.00 C ATOM 224 O THR A 14 -4.441 -3.972 0.433 1.00 0.00 O ATOM 225 CB THR A 14 -3.900 -1.532 -1.925 1.00 0.00 C ATOM 226 OG1 THR A 14 -5.114 -0.761 -1.854 1.00 0.00 O ATOM 227 CG2 THR A 14 -4.122 -2.694 -2.941 1.00 0.00 C ATOM 0 H THR A 14 -2.131 -3.617 -0.723 1.00 0.00 H new ATOM 0 HA THR A 14 -3.236 -0.979 0.051 1.00 0.00 H new ATOM 0 HB THR A 14 -3.062 -0.956 -2.317 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.030 -0.082 -1.153 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.465 -2.286 -3.892 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.184 -3.229 -3.093 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.872 -3.381 -2.550 1.00 0.00 H new