USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 60 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -3.64! C(o=-3.6!,f=-11!) USER MOD Single : A 18 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.6!) USER MOD Single : A 19 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0.028) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 3.351 -3.944 -3.621 1.00 0.00 N ATOM 49 CA GLN A 15 2.223 -3.340 -4.310 1.00 0.00 C ATOM 50 C GLN A 15 2.416 -1.827 -4.423 1.00 0.00 C ATOM 51 O GLN A 15 1.944 -1.206 -5.374 1.00 0.00 O ATOM 52 CB GLN A 15 0.907 -3.674 -3.603 1.00 0.00 C ATOM 53 CG GLN A 15 -0.028 -4.457 -4.527 1.00 0.00 C ATOM 54 CD GLN A 15 -0.156 -5.912 -4.070 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.437 -6.820 -4.630 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.961 -6.084 -3.026 1.00 0.00 N ATOM 0 HA GLN A 15 2.173 -3.755 -5.317 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.110 -4.258 -2.705 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.419 -2.754 -3.281 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.012 -3.987 -4.538 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.352 -4.425 -5.548 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.427 -5.281 -2.604 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.112 -7.019 -2.647 1.00 0.00 H new ATOM 65 N TYR A 16 3.112 -1.277 -3.438 1.00 0.00 N ATOM 66 CA TYR A 16 3.373 0.152 -3.415 1.00 0.00 C ATOM 67 C TYR A 16 4.626 0.493 -4.226 1.00 0.00 C ATOM 68 O TYR A 16 4.735 1.588 -4.776 1.00 0.00 O ATOM 69 CB TYR A 16 3.615 0.513 -1.949 1.00 0.00 C ATOM 70 CG TYR A 16 5.020 0.169 -1.447 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.281 -1.085 -0.933 1.00 0.00 C ATOM 72 CD2 TYR A 16 6.024 1.114 -1.507 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.603 -1.408 -0.460 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.346 0.790 -1.036 1.00 0.00 C ATOM 75 CZ TYR A 16 7.569 -0.455 -0.535 1.00 0.00 C ATOM 76 OH TYR A 16 8.817 -0.761 -0.088 1.00 0.00 O ATOM 0 H TYR A 16 3.503 -1.795 -2.651 1.00 0.00 H new ATOM 0 HA TYR A 16 2.538 0.702 -3.848 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.444 1.581 -1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.882 -0.007 -1.332 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.495 -1.824 -0.885 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.819 2.096 -1.907 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.821 -2.385 -0.055 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.142 1.519 -1.080 1.00 0.00 H new ATOM 0 HH TYR A 16 9.405 0.014 -0.204 1.00 0.00 H new ATOM 86 N GLN A 17 5.540 -0.464 -4.273 1.00 0.00 N ATOM 87 CA GLN A 17 6.782 -0.279 -5.005 1.00 0.00 C ATOM 88 C GLN A 17 6.630 -0.786 -6.441 1.00 0.00 C ATOM 89 O GLN A 17 7.590 -1.274 -7.035 1.00 0.00 O ATOM 90 CB GLN A 17 7.946 -0.975 -4.298 1.00 0.00 C ATOM 91 CG GLN A 17 9.169 -0.060 -4.227 1.00 0.00 C ATOM 92 CD GLN A 17 9.655 0.316 -5.627 1.00 0.00 C ATOM 93 OE1 GLN A 17 8.887 0.682 -6.502 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.971 0.205 -5.792 1.00 0.00 N ATOM 0 H GLN A 17 5.446 -1.371 -3.816 1.00 0.00 H new ATOM 0 HA GLN A 17 7.007 0.787 -5.037 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.644 -1.264 -3.291 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.203 -1.892 -4.829 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.920 0.843 -3.670 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.970 -0.560 -3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.557 -0.107 -5.018 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.393 0.432 -6.692 1.00 0.00 H new ATOM 103 N GLN A 18 5.417 -0.654 -6.956 1.00 0.00 N ATOM 104 CA GLN A 18 5.127 -1.093 -8.311 1.00 0.00 C ATOM 105 C GLN A 18 4.445 0.028 -9.099 1.00 0.00 C ATOM 106 O GLN A 18 4.025 -0.174 -10.237 1.00 0.00 O ATOM 107 CB GLN A 18 4.269 -2.360 -8.306 1.00 0.00 C ATOM 108 CG GLN A 18 5.053 -3.555 -8.851 1.00 0.00 C ATOM 109 CD GLN A 18 4.636 -3.876 -10.288 1.00 0.00 C ATOM 110 OE1 GLN A 18 3.621 -3.414 -10.785 1.00 0.00 O ATOM 111 NE2 GLN A 18 5.472 -4.690 -10.925 1.00 0.00 N ATOM 0 H GLN A 18 4.623 -0.249 -6.460 1.00 0.00 H new ATOM 0 HA GLN A 18 6.070 -1.334 -8.802 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.934 -2.573 -7.291 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.375 -2.201 -8.910 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.121 -3.339 -8.818 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.884 -4.425 -8.217 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.304 -5.040 -10.450 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.282 -4.964 -11.889 1.00 0.00 H new ATOM 120 N HIS A 19 4.354 1.186 -8.459 1.00 0.00 N ATOM 121 CA HIS A 19 3.731 2.339 -9.085 1.00 0.00 C ATOM 122 C HIS A 19 4.788 3.410 -9.359 1.00 0.00 C ATOM 123 O HIS A 19 4.534 4.367 -10.088 1.00 0.00 O ATOM 124 CB HIS A 19 2.569 2.857 -8.234 1.00 0.00 C ATOM 125 CG HIS A 19 1.327 2.001 -8.304 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.362 2.160 -9.282 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.905 0.977 -7.509 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.595 1.267 -9.075 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.258 0.535 -7.974 1.00 0.00 N ATOM 0 H HIS A 19 4.701 1.349 -7.514 1.00 0.00 H new ATOM 0 HA HIS A 19 3.303 2.048 -10.044 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.894 2.923 -7.196 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.319 3.868 -8.555 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.428 0.590 -6.647 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.485 1.141 -9.673 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.808 -0.225 -7.574 1.00 0.00 H new ATOM 137 N GLY A 20 5.953 3.212 -8.761 1.00 0.00 N ATOM 138 CA GLY A 20 7.051 4.148 -8.930 1.00 0.00 C ATOM 139 C GLY A 20 6.564 5.593 -8.802 1.00 0.00 C ATOM 140 O GLY A 20 6.984 6.464 -9.562 1.00 0.00 O ATOM 0 H GLY A 20 6.161 2.416 -8.158 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.819 3.952 -8.182 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.512 4.001 -9.907 1.00 0.00 H new ATOM 144 N ARG A 21 5.685 5.803 -7.833 1.00 0.00 N ATOM 145 CA ARG A 21 5.136 7.127 -7.595 1.00 0.00 C ATOM 146 C ARG A 21 6.060 7.927 -6.674 1.00 0.00 C ATOM 147 O ARG A 21 5.701 9.011 -6.218 1.00 0.00 O ATOM 148 CB ARG A 21 3.746 7.042 -6.963 1.00 0.00 C ATOM 149 CG ARG A 21 2.655 7.328 -7.996 1.00 0.00 C ATOM 150 CD ARG A 21 2.284 8.813 -8.004 1.00 0.00 C ATOM 151 NE ARG A 21 1.085 9.041 -7.168 1.00 0.00 N ATOM 152 CZ ARG A 21 0.518 10.250 -6.970 1.00 0.00 C ATOM 153 NH1 ARG A 21 1.039 11.353 -7.547 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.553 10.337 -6.204 1.00 0.00 N ATOM 0 H ARG A 21 5.339 5.078 -7.204 1.00 0.00 H new ATOM 0 HA ARG A 21 5.054 7.630 -8.559 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.597 6.050 -6.537 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.671 7.756 -6.143 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.000 7.030 -8.986 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.772 6.730 -7.773 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.117 9.406 -7.628 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.093 9.143 -9.025 1.00 0.00 H new ATOM 0 HE ARG A 21 0.660 8.234 -6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.867 11.277 -8.138 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.605 12.263 -7.392 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.940 9.498 -5.772 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.993 11.243 -6.044 1.00 0.00 H new ATOM 167 N ALA A 22 7.232 7.359 -6.426 1.00 0.00 N ATOM 168 CA ALA A 22 8.209 8.006 -5.568 1.00 0.00 C ATOM 169 C ALA A 22 9.579 7.358 -5.783 1.00 0.00 C ATOM 170 O ALA A 22 10.473 7.967 -6.368 1.00 0.00 O ATOM 171 CB ALA A 22 7.747 7.920 -4.112 1.00 0.00 C ATOM 0 H ALA A 22 7.526 6.459 -6.804 1.00 0.00 H new ATOM 0 HA ALA A 22 8.300 9.063 -5.820 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.480 8.406 -3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.784 8.419 -4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.647 6.874 -3.823 1.00 0.00 H new