USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 3.823 5.929 -2.709 1.00 73.20 N ATOM 9 CA LEU A 2 5.269 6.099 -2.622 1.00 60.31 C ATOM 10 C LEU A 2 5.641 7.006 -1.454 1.00 25.44 C ATOM 11 O LEU A 2 6.640 6.777 -0.770 1.00 73.21 O ATOM 12 CB LEU A 2 5.813 6.681 -3.928 1.00 24.42 C ATOM 13 CG LEU A 2 6.451 5.681 -4.894 1.00 1.34 C ATOM 14 CD1 LEU A 2 6.382 6.201 -6.321 1.00 63.44 C ATOM 15 CD2 LEU A 2 7.893 5.400 -4.495 1.00 54.23 C ATOM 0 HA LEU A 2 5.716 5.119 -2.454 1.00 60.31 H new ATOM 0 HB2 LEU A 2 4.997 7.186 -4.445 1.00 24.42 H new ATOM 0 HB3 LEU A 2 6.554 7.442 -3.683 1.00 24.42 H new ATOM 0 HG LEU A 2 5.892 4.746 -4.842 1.00 1.34 H new ATOM 0 HD11 LEU A 2 6.840 5.477 -6.995 1.00 63.44 H new ATOM 0 HD12 LEU A 2 5.340 6.351 -6.604 1.00 63.44 H new ATOM 0 HD13 LEU A 2 6.916 7.149 -6.389 1.00 63.44 H new ATOM 0 HD21 LEU A 2 8.331 4.687 -5.193 1.00 54.23 H new ATOM 0 HD22 LEU A 2 8.464 6.328 -4.518 1.00 54.23 H new ATOM 0 HD23 LEU A 2 7.917 4.984 -3.488 1.00 54.23 H new ATOM 27 N PHE A 3 4.831 8.035 -1.228 1.00 64.35 N ATOM 28 CA PHE A 3 5.075 8.976 -0.141 1.00 71.25 C ATOM 29 C PHE A 3 5.156 8.250 1.198 1.00 11.13 C ATOM 30 O PHE A 3 6.009 8.554 2.031 1.00 11.40 O ATOM 31 CB PHE A 3 3.969 10.032 -0.096 1.00 0.40 C ATOM 32 CG PHE A 3 4.488 11.440 -0.020 1.00 74.02 C ATOM 33 CD1 PHE A 3 4.791 12.144 -1.174 1.00 64.55 C ATOM 34 CD2 PHE A 3 4.672 12.059 1.206 1.00 53.45 C ATOM 35 CE1 PHE A 3 5.268 13.439 -1.108 1.00 44.13 C ATOM 36 CE2 PHE A 3 5.148 13.355 1.278 1.00 71.21 C ATOM 37 CZ PHE A 3 5.448 14.045 0.120 1.00 51.13 C ATOM 0 H PHE A 3 4.000 8.238 -1.783 1.00 64.35 H new ATOM 0 HA PHE A 3 6.030 9.468 -0.326 1.00 71.25 H new ATOM 0 HB2 PHE A 3 3.344 9.931 -0.984 1.00 0.40 H new ATOM 0 HB3 PHE A 3 3.330 9.841 0.767 1.00 0.40 H new ATOM 0 HD1 PHE A 3 4.653 11.675 -2.137 1.00 64.55 H new ATOM 0 HD2 PHE A 3 4.441 11.523 2.115 1.00 53.45 H new ATOM 0 HE1 PHE A 3 5.500 13.977 -2.015 1.00 44.13 H new ATOM 0 HE2 PHE A 3 5.285 13.828 2.239 1.00 71.21 H new ATOM 0 HZ PHE A 3 5.823 15.056 0.174 1.00 51.13 H new ATOM 47 N GLY A 4 4.260 7.288 1.399 1.00 41.11 N ATOM 48 CA GLY A 4 4.246 6.534 2.639 1.00 43.22 C ATOM 49 C GLY A 4 5.459 5.636 2.785 1.00 53.21 C ATOM 50 O GLY A 4 5.903 5.357 3.899 1.00 42.25 O ATOM 0 H GLY A 4 3.544 7.018 0.725 1.00 41.11 H new ATOM 0 HA2 GLY A 4 4.206 7.225 3.481 1.00 43.22 H new ATOM 0 HA3 GLY A 4 3.341 5.927 2.682 1.00 43.22 H new ATOM 54 N VAL A 5 5.995 5.180 1.657 1.00 11.32 N ATOM 55 CA VAL A 5 7.163 4.308 1.664 1.00 20.22 C ATOM 56 C VAL A 5 8.398 5.046 2.168 1.00 13.52 C ATOM 57 O VAL A 5 9.186 4.504 2.943 1.00 24.32 O ATOM 58 CB VAL A 5 7.452 3.746 0.260 1.00 62.33 C ATOM 59 CG1 VAL A 5 8.542 2.686 0.322 1.00 12.32 C ATOM 60 CG2 VAL A 5 6.183 3.181 -0.359 1.00 74.43 C ATOM 0 H VAL A 5 5.639 5.400 0.727 1.00 11.32 H new ATOM 0 HA VAL A 5 6.937 3.482 2.339 1.00 20.22 H new ATOM 0 HB VAL A 5 7.806 4.560 -0.372 1.00 62.33 H new ATOM 0 HG11 VAL A 5 8.732 2.301 -0.680 1.00 12.32 H new ATOM 0 HG12 VAL A 5 9.456 3.127 0.721 1.00 12.32 H new ATOM 0 HG13 VAL A 5 8.220 1.870 0.969 1.00 12.32 H new ATOM 0 HG21 VAL A 5 6.406 2.788 -1.351 1.00 74.43 H new ATOM 0 HG22 VAL A 5 5.797 2.379 0.270 1.00 74.43 H new ATOM 0 HG23 VAL A 5 5.436 3.970 -0.441 1.00 74.43 H new ATOM 70 N LEU A 6 8.560 6.288 1.724 1.00 72.11 N ATOM 71 CA LEU A 6 9.699 7.103 2.130 1.00 3.22 C ATOM 72 C LEU A 6 9.795 7.187 3.650 1.00 33.32 C ATOM 73 O LEU A 6 10.812 6.822 4.239 1.00 11.11 O ATOM 74 CB LEU A 6 9.583 8.508 1.537 1.00 2.51 C ATOM 75 CG LEU A 6 10.820 9.033 0.807 1.00 70.13 C ATOM 76 CD1 LEU A 6 10.574 10.439 0.283 1.00 2.40 C ATOM 77 CD2 LEU A 6 12.033 9.008 1.726 1.00 54.33 C ATOM 0 H LEU A 6 7.917 6.752 1.083 1.00 72.11 H new ATOM 0 HA LEU A 6 10.605 6.629 1.753 1.00 3.22 H new ATOM 0 HB2 LEU A 6 8.744 8.519 0.842 1.00 2.51 H new ATOM 0 HB3 LEU A 6 9.339 9.201 2.342 1.00 2.51 H new ATOM 0 HG LEU A 6 11.020 8.381 -0.043 1.00 70.13 H new ATOM 0 HD11 LEU A 6 11.465 10.796 -0.233 1.00 2.40 H new ATOM 0 HD12 LEU A 6 9.733 10.427 -0.410 1.00 2.40 H new ATOM 0 HD13 LEU A 6 10.347 11.104 1.117 1.00 2.40 H new ATOM 0 HD21 LEU A 6 12.904 9.385 1.190 1.00 54.33 H new ATOM 0 HD22 LEU A 6 11.843 9.636 2.596 1.00 54.33 H new ATOM 0 HD23 LEU A 6 12.222 7.985 2.051 1.00 54.33 H new ATOM 89 N ALA A 7 8.727 7.667 4.279 1.00 3.25 N ATOM 90 CA ALA A 7 8.689 7.794 5.731 1.00 1.30 C ATOM 91 C ALA A 7 8.770 6.428 6.404 1.00 12.30 C ATOM 92 O ALA A 7 9.237 6.309 7.537 1.00 41.11 O ATOM 93 CB ALA A 7 7.426 8.524 6.164 1.00 43.31 C ATOM 0 H ALA A 7 7.877 7.974 3.806 1.00 3.25 H new ATOM 0 HA ALA A 7 9.557 8.375 6.043 1.00 1.30 H new ATOM 0 HB1 ALA A 7 7.411 8.612 7.250 1.00 43.31 H new ATOM 0 HB2 ALA A 7 7.410 9.519 5.719 1.00 43.31 H new ATOM 0 HB3 ALA A 7 6.551 7.965 5.833 1.00 43.31 H new ATOM 99 N LYS A 8 8.311 5.399 5.700 1.00 12.11 N ATOM 100 CA LYS A 8 8.331 4.040 6.228 1.00 1.34 C ATOM 101 C LYS A 8 9.752 3.618 6.591 1.00 55.55 C ATOM 102 O LYS A 8 9.977 2.976 7.616 1.00 34.21 O ATOM 103 CB LYS A 8 7.743 3.065 5.206 1.00 31.14 C ATOM 104 CG LYS A 8 6.521 2.317 5.712 1.00 1.51 C ATOM 105 CD LYS A 8 6.889 1.311 6.789 1.00 24.20 C ATOM 106 CE LYS A 8 6.841 -0.114 6.260 1.00 65.33 C ATOM 107 NZ LYS A 8 5.526 -0.760 6.525 1.00 62.44 N ATOM 0 H LYS A 8 7.920 5.480 4.761 1.00 12.11 H new ATOM 0 HA LYS A 8 7.723 4.019 7.132 1.00 1.34 H new ATOM 0 HB2 LYS A 8 7.474 3.615 4.304 1.00 31.14 H new ATOM 0 HB3 LYS A 8 8.509 2.343 4.923 1.00 31.14 H new ATOM 0 HG2 LYS A 8 5.797 3.028 6.109 1.00 1.51 H new ATOM 0 HG3 LYS A 8 6.039 1.802 4.881 1.00 1.51 H new ATOM 0 HD2 LYS A 8 7.889 1.527 7.164 1.00 24.20 H new ATOM 0 HD3 LYS A 8 6.204 1.411 7.631 1.00 24.20 H new ATOM 0 HE2 LYS A 8 7.034 -0.110 5.187 1.00 65.33 H new ATOM 0 HE3 LYS A 8 7.634 -0.701 6.724 1.00 65.33 H new ATOM 0 HZ1 LYS A 8 5.534 -1.730 6.149 1.00 62.44 H new ATOM 0 HZ2 LYS A 8 5.353 -0.787 7.550 1.00 62.44 H new ATOM 0 HZ3 LYS A 8 4.772 -0.215 6.061 1.00 62.44 H new ATOM 121 N VAL A 9 10.707 3.985 5.743 1.00 43.43 N ATOM 122 CA VAL A 9 12.106 3.647 5.975 1.00 44.20 C ATOM 123 C VAL A 9 12.624 4.297 7.253 1.00 1.40 C ATOM 124 O VAL A 9 13.319 3.664 8.046 1.00 23.43 O ATOM 125 CB VAL A 9 12.993 4.085 4.794 1.00 61.30 C ATOM 126 CG1 VAL A 9 14.409 3.555 4.964 1.00 11.11 C ATOM 127 CG2 VAL A 9 12.394 3.616 3.476 1.00 25.35 C ATOM 0 H VAL A 9 10.537 4.516 4.889 1.00 43.43 H new ATOM 0 HA VAL A 9 12.157 2.563 6.076 1.00 44.20 H new ATOM 0 HB VAL A 9 13.038 5.174 4.780 1.00 61.30 H new ATOM 0 HG11 VAL A 9 15.021 3.874 4.120 1.00 11.11 H new ATOM 0 HG12 VAL A 9 14.835 3.944 5.889 1.00 11.11 H new ATOM 0 HG13 VAL A 9 14.387 2.466 5.005 1.00 11.11 H new ATOM 0 HG21 VAL A 9 13.033 3.934 2.652 1.00 25.35 H new ATOM 0 HG22 VAL A 9 12.318 2.529 3.477 1.00 25.35 H new ATOM 0 HG23 VAL A 9 11.401 4.049 3.353 1.00 25.35 H new ATOM 137 N ALA A 10 12.280 5.566 7.446 1.00 13.42 N ATOM 138 CA ALA A 10 12.707 6.302 8.630 1.00 44.35 C ATOM 139 C ALA A 10 12.106 5.703 9.896 1.00 33.10 C ATOM 140 O ALA A 10 12.774 5.604 10.925 1.00 75.31 O ATOM 141 CB ALA A 10 12.326 7.770 8.505 1.00 73.21 C ATOM 0 H ALA A 10 11.707 6.106 6.798 1.00 13.42 H new ATOM 0 HA ALA A 10 13.792 6.225 8.703 1.00 44.35 H new ATOM 0 HB1 ALA A 10 12.651 8.307 9.396 1.00 73.21 H new ATOM 0 HB2 ALA A 10 12.809 8.198 7.627 1.00 73.21 H new ATOM 0 HB3 ALA A 10 11.244 7.858 8.403 1.00 73.21 H new ATOM 147 N ALA A 11 10.840 5.305 9.814 1.00 43.44 N ATOM 148 CA ALA A 11 10.149 4.715 10.953 1.00 23.30 C ATOM 149 C ALA A 11 10.471 3.230 11.080 1.00 21.45 C ATOM 150 O ALA A 11 10.003 2.559 12.001 1.00 12.33 O ATOM 151 CB ALA A 11 8.647 4.922 10.825 1.00 5.21 C ATOM 0 H ALA A 11 10.273 5.381 8.970 1.00 43.44 H new ATOM 0 HA ALA A 11 10.497 5.215 11.857 1.00 23.30 H new ATOM 0 HB1 ALA A 11 8.144 4.476 11.683 1.00 5.21 H new ATOM 0 HB2 ALA A 11 8.428 5.989 10.791 1.00 5.21 H new ATOM 0 HB3 ALA A 11 8.291 4.449 9.910 1.00 5.21 H new ATOM 157 N HIS A 12 11.273 2.720 10.150 1.00 13.42 N ATOM 158 CA HIS A 12 11.657 1.313 10.159 1.00 51.41 C ATOM 159 C HIS A 12 13.092 1.139 9.671 1.00 1.14 C ATOM 160 O HIS A 12 13.278 0.575 8.611 1.00 72.21 O ATOM 161 CB HIS A 12 10.706 0.498 9.283 1.00 73.33 C ATOM 162 CG HIS A 12 10.683 -0.961 9.620 1.00 30.34 C ATOM 163 ND1 HIS A 12 9.894 -1.876 8.954 1.00 4.35 N ATOM 164 CD2 HIS A 12 11.359 -1.663 10.559 1.00 25.33 C ATOM 165 CE1 HIS A 12 10.086 -3.077 9.470 1.00 15.33 C ATOM 166 NE2 HIS A 12 10.970 -2.975 10.446 1.00 64.34 N ATOM 0 H HIS A 12 11.669 3.260 9.381 1.00 13.42 H new ATOM 0 HA HIS A 12 11.594 0.951 11.185 1.00 51.41 H new ATOM 0 HB2 HIS A 12 9.698 0.901 9.382 1.00 73.33 H new ATOM 0 HB3 HIS A 12 10.995 0.617 8.239 1.00 73.33 H new ATOM 0 HD2 HIS A 12 12.072 -1.265 11.266 1.00 25.33 H new ATOM 0 HE1 HIS A 12 9.602 -3.987 9.148 1.00 15.33 H new ATOM 0 HE2 HIS A 12 11.309 -3.746 11.022 1.00 64.34 H new