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= -0.0888 X(o=-0.089,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 3.210 6.089 -2.399 1.00 1.24 N ATOM 9 CA LEU A 2 4.631 6.418 -2.430 1.00 10.32 C ATOM 10 C LEU A 2 5.027 7.238 -1.206 1.00 40.32 C ATOM 11 O LEU A 2 6.135 7.102 -0.686 1.00 72.15 O ATOM 12 CB LEU A 2 4.968 7.191 -3.706 1.00 73.24 C ATOM 13 CG LEU A 2 5.537 6.365 -4.860 1.00 60.24 C ATOM 14 CD1 LEU A 2 6.838 5.695 -4.446 1.00 72.42 C ATOM 15 CD2 LEU A 2 4.525 5.328 -5.324 1.00 74.41 C ATOM 0 HA LEU A 2 5.195 5.485 -2.418 1.00 10.32 H new ATOM 0 HB2 LEU A 2 4.064 7.690 -4.054 1.00 73.24 H new ATOM 0 HB3 LEU A 2 5.686 7.971 -3.455 1.00 73.24 H new ATOM 0 HG LEU A 2 5.747 7.036 -5.693 1.00 60.24 H new ATOM 0 HD11 LEU A 2 7.228 5.112 -5.280 1.00 72.42 H new ATOM 0 HD12 LEU A 2 7.565 6.456 -4.164 1.00 72.42 H new ATOM 0 HD13 LEU A 2 6.654 5.036 -3.597 1.00 72.42 H new ATOM 0 HD21 LEU A 2 4.947 4.750 -6.146 1.00 74.41 H new ATOM 0 HD22 LEU A 2 4.283 4.660 -4.497 1.00 74.41 H new ATOM 0 HD23 LEU A 2 3.619 5.830 -5.662 1.00 74.41 H new ATOM 27 N PHE A 3 4.114 8.089 -0.749 1.00 72.24 N ATOM 28 CA PHE A 3 4.367 8.930 0.414 1.00 1.34 C ATOM 29 C PHE A 3 4.709 8.081 1.635 1.00 10.33 C ATOM 30 O PHE A 3 5.660 8.371 2.360 1.00 61.11 O ATOM 31 CB PHE A 3 3.148 9.805 0.713 1.00 52.13 C ATOM 32 CG PHE A 3 3.485 11.255 0.910 1.00 15.54 C ATOM 33 CD1 PHE A 3 4.047 11.996 -0.117 1.00 25.23 C ATOM 34 CD2 PHE A 3 3.238 11.879 2.123 1.00 74.40 C ATOM 35 CE1 PHE A 3 4.359 13.330 0.063 1.00 50.20 C ATOM 36 CE2 PHE A 3 3.547 13.213 2.308 1.00 13.14 C ATOM 37 CZ PHE A 3 4.107 13.940 1.277 1.00 61.05 C ATOM 0 H PHE A 3 3.192 8.214 -1.167 1.00 72.24 H new ATOM 0 HA PHE A 3 5.219 9.571 0.188 1.00 1.34 H new ATOM 0 HB2 PHE A 3 2.436 9.714 -0.107 1.00 52.13 H new ATOM 0 HB3 PHE A 3 2.653 9.430 1.609 1.00 52.13 H new ATOM 0 HD1 PHE A 3 4.243 11.526 -1.069 1.00 25.23 H new ATOM 0 HD2 PHE A 3 2.799 11.316 2.933 1.00 74.40 H new ATOM 0 HE1 PHE A 3 4.800 13.896 -0.745 1.00 50.20 H new ATOM 0 HE2 PHE A 3 3.350 13.686 3.259 1.00 13.14 H new ATOM 0 HZ PHE A 3 4.348 14.983 1.419 1.00 61.05 H new ATOM 47 N GLY A 4 3.925 7.031 1.857 1.00 75.32 N ATOM 48 CA GLY A 4 4.159 6.156 2.991 1.00 60.24 C ATOM 49 C GLY A 4 5.502 5.458 2.916 1.00 24.51 C ATOM 50 O GLY A 4 6.135 5.201 3.941 1.00 73.13 O ATOM 0 H GLY A 4 3.131 6.770 1.272 1.00 75.32 H new ATOM 0 HA2 GLY A 4 4.106 6.737 3.912 1.00 60.24 H new ATOM 0 HA3 GLY A 4 3.367 5.409 3.039 1.00 60.24 H new ATOM 54 N VAL A 5 5.940 5.147 1.700 1.00 52.43 N ATOM 55 CA VAL A 5 7.217 4.474 1.495 1.00 35.21 C ATOM 56 C VAL A 5 8.383 5.388 1.852 1.00 24.53 C ATOM 57 O VAL A 5 9.404 4.935 2.373 1.00 61.05 O ATOM 58 CB VAL A 5 7.375 4.003 0.037 1.00 23.33 C ATOM 59 CG1 VAL A 5 8.613 3.131 -0.111 1.00 32.34 C ATOM 60 CG2 VAL A 5 6.130 3.258 -0.420 1.00 63.30 C ATOM 0 H VAL A 5 5.429 5.351 0.841 1.00 52.43 H new ATOM 0 HA VAL A 5 7.226 3.605 2.153 1.00 35.21 H new ATOM 0 HB VAL A 5 7.499 4.880 -0.599 1.00 23.33 H new ATOM 0 HG11 VAL A 5 8.708 2.808 -1.148 1.00 32.34 H new ATOM 0 HG12 VAL A 5 9.497 3.702 0.174 1.00 32.34 H new ATOM 0 HG13 VAL A 5 8.522 2.258 0.535 1.00 32.34 H new ATOM 0 HG21 VAL A 5 6.259 2.933 -1.452 1.00 63.30 H new ATOM 0 HG22 VAL A 5 5.972 2.388 0.218 1.00 63.30 H new ATOM 0 HG23 VAL A 5 5.266 3.919 -0.353 1.00 63.30 H new ATOM 70 N LEU A 6 8.226 6.676 1.570 1.00 2.14 N ATOM 71 CA LEU A 6 9.267 7.656 1.863 1.00 70.25 C ATOM 72 C LEU A 6 9.619 7.650 3.347 1.00 63.24 C ATOM 73 O LEU A 6 10.776 7.838 3.721 1.00 44.34 O ATOM 74 CB LEU A 6 8.812 9.054 1.440 1.00 31.23 C ATOM 75 CG LEU A 6 9.776 9.831 0.544 1.00 42.32 C ATOM 76 CD1 LEU A 6 9.084 11.044 -0.059 1.00 4.21 C ATOM 77 CD2 LEU A 6 11.010 10.254 1.328 1.00 62.33 C ATOM 0 H LEU A 6 7.388 7.067 1.139 1.00 2.14 H new ATOM 0 HA LEU A 6 10.158 7.384 1.297 1.00 70.25 H new ATOM 0 HB2 LEU A 6 7.858 8.962 0.920 1.00 31.23 H new ATOM 0 HB3 LEU A 6 8.629 9.642 2.339 1.00 31.23 H new ATOM 0 HG LEU A 6 10.093 9.177 -0.269 1.00 42.32 H new ATOM 0 HD11 LEU A 6 9.786 11.585 -0.694 1.00 4.21 H new ATOM 0 HD12 LEU A 6 8.232 10.718 -0.656 1.00 4.21 H new ATOM 0 HD13 LEU A 6 8.738 11.700 0.740 1.00 4.21 H new ATOM 0 HD21 LEU A 6 11.685 10.806 0.674 1.00 62.33 H new ATOM 0 HD22 LEU A 6 10.711 10.890 2.161 1.00 62.33 H new ATOM 0 HD23 LEU A 6 11.519 9.369 1.711 1.00 62.33 H new ATOM 89 N ALA A 7 8.614 7.430 4.187 1.00 32.13 N ATOM 90 CA ALA A 7 8.818 7.395 5.630 1.00 22.11 C ATOM 91 C ALA A 7 9.360 6.041 6.075 1.00 32.31 C ATOM 92 O ALA A 7 10.125 5.951 7.035 1.00 3.43 O ATOM 93 CB ALA A 7 7.518 7.710 6.355 1.00 21.41 C ATOM 0 H ALA A 7 7.650 7.273 3.893 1.00 32.13 H new ATOM 0 HA ALA A 7 9.557 8.154 5.886 1.00 22.11 H new ATOM 0 HB1 ALA A 7 7.685 7.680 7.432 1.00 21.41 H new ATOM 0 HB2 ALA A 7 7.173 8.704 6.069 1.00 21.41 H new ATOM 0 HB3 ALA A 7 6.763 6.972 6.085 1.00 21.41 H new ATOM 99 N LYS A 8 8.957 4.988 5.372 1.00 64.32 N ATOM 100 CA LYS A 8 9.402 3.637 5.693 1.00 23.13 C ATOM 101 C LYS A 8 10.924 3.539 5.644 1.00 12.03 C ATOM 102 O LYS A 8 11.524 2.697 6.312 1.00 35.34 O ATOM 103 CB LYS A 8 8.784 2.629 4.721 1.00 4.33 C ATOM 104 CG LYS A 8 7.927 1.576 5.401 1.00 55.02 C ATOM 105 CD LYS A 8 7.735 0.356 4.515 1.00 4.22 C ATOM 106 CE LYS A 8 7.835 -0.934 5.315 1.00 73.04 C ATOM 107 NZ LYS A 8 9.245 -1.390 5.458 1.00 31.33 N ATOM 0 H LYS A 8 8.322 5.044 4.575 1.00 64.32 H new ATOM 0 HA LYS A 8 9.073 3.404 6.706 1.00 23.13 H new ATOM 0 HB2 LYS A 8 8.176 3.165 3.992 1.00 4.33 H new ATOM 0 HB3 LYS A 8 9.582 2.134 4.168 1.00 4.33 H new ATOM 0 HG2 LYS A 8 8.394 1.276 6.339 1.00 55.02 H new ATOM 0 HG3 LYS A 8 6.955 2.002 5.651 1.00 55.02 H new ATOM 0 HD2 LYS A 8 6.762 0.409 4.027 1.00 4.22 H new ATOM 0 HD3 LYS A 8 8.487 0.356 3.726 1.00 4.22 H new ATOM 0 HE2 LYS A 8 7.400 -0.783 6.303 1.00 73.04 H new ATOM 0 HE3 LYS A 8 7.250 -1.712 4.824 1.00 73.04 H new ATOM 0 HZ1 LYS A 8 9.271 -2.272 6.009 1.00 31.33 H new ATOM 0 HZ2 LYS A 8 9.653 -1.558 4.516 1.00 31.33 H new ATOM 0 HZ3 LYS A 8 9.798 -0.659 5.949 1.00 31.33 H new ATOM 121 N VAL A 9 11.543 4.407 4.850 1.00 32.22 N ATOM 122 CA VAL A 9 12.995 4.420 4.716 1.00 34.33 C ATOM 123 C VAL A 9 13.668 4.675 6.060 1.00 41.10 C ATOM 124 O VAL A 9 14.653 4.024 6.406 1.00 62.32 O ATOM 125 CB VAL A 9 13.456 5.492 3.711 1.00 21.42 C ATOM 126 CG1 VAL A 9 14.947 5.362 3.439 1.00 60.00 C ATOM 127 CG2 VAL A 9 12.659 5.389 2.420 1.00 60.44 C ATOM 0 H VAL A 9 11.062 5.110 4.290 1.00 32.22 H new ATOM 0 HA VAL A 9 13.288 3.437 4.347 1.00 34.33 H new ATOM 0 HB VAL A 9 13.275 6.475 4.145 1.00 21.42 H new ATOM 0 HG11 VAL A 9 15.255 6.127 2.727 1.00 60.00 H new ATOM 0 HG12 VAL A 9 15.499 5.489 4.370 1.00 60.00 H new ATOM 0 HG13 VAL A 9 15.157 4.376 3.025 1.00 60.00 H new ATOM 0 HG21 VAL A 9 12.998 6.154 1.721 1.00 60.44 H new ATOM 0 HG22 VAL A 9 12.807 4.403 1.979 1.00 60.44 H new ATOM 0 HG23 VAL A 9 11.600 5.536 2.633 1.00 60.44 H new ATOM 137 N ALA A 10 13.129 5.628 6.814 1.00 24.30 N ATOM 138 CA ALA A 10 13.677 5.968 8.122 1.00 74.15 C ATOM 139 C ALA A 10 12.984 5.180 9.228 1.00 23.13 C ATOM 140 O ALA A 10 13.544 4.982 10.306 1.00 4.41 O ATOM 141 CB ALA A 10 13.547 7.463 8.375 1.00 24.41 C ATOM 0 H ALA A 10 12.314 6.178 6.542 1.00 24.30 H new ATOM 0 HA ALA A 10 14.733 5.700 8.128 1.00 74.15 H new ATOM 0 HB1 ALA A 10 13.960 7.703 9.355 1.00 24.41 H new ATOM 0 HB2 ALA A 10 14.093 8.011 7.607 1.00 24.41 H new ATOM 0 HB3 ALA A 10 12.495 7.747 8.345 1.00 24.41 H new ATOM 147 N ALA A 11 11.763 4.733 8.955 1.00 60.42 N ATOM 148 CA ALA A 11 10.995 3.965 9.927 1.00 21.03 C ATOM 149 C ALA A 11 11.586 2.572 10.118 1.00 41.25 C ATOM 150 O ALA A 11 11.301 1.895 11.106 1.00 55.32 O ATOM 151 CB ALA A 11 9.540 3.868 9.493 1.00 41.21 C ATOM 0 H ALA A 11 11.284 4.890 8.068 1.00 60.42 H new ATOM 0 HA ALA A 11 11.043 4.486 10.883 1.00 21.03 H new ATOM 0 HB1 ALA A 11 8.979 3.292 10.228 1.00 41.21 H new ATOM 0 HB2 ALA A 11 9.116 4.869 9.416 1.00 41.21 H new ATOM 0 HB3 ALA A 11 9.482 3.374 8.523 1.00 41.21 H new ATOM 157 N HIS A 12 12.411 2.149 9.165 1.00 51.13 N ATOM 158 CA HIS A 12 13.042 0.836 9.228 1.00 62.21 C ATOM 159 C HIS A 12 14.558 0.955 9.104 1.00 42.24 C ATOM 160 O HIS A 12 15.081 0.620 8.058 1.00 14.53 O ATOM 161 CB HIS A 12 12.498 -0.069 8.122 1.00 51.21 C ATOM 162 CG HIS A 12 12.794 -1.521 8.336 1.00 32.33 C ATOM 163 ND1 HIS A 12 12.394 -2.508 7.460 1.00 34.22 N ATOM 164 CD2 HIS A 12 13.457 -2.152 9.334 1.00 55.02 C ATOM 165 CE1 HIS A 12 12.796 -3.683 7.911 1.00 71.15 C ATOM 166 NE2 HIS A 12 13.444 -3.495 9.046 1.00 52.40 N ATOM 0 H HIS A 12 12.658 2.696 8.341 1.00 51.13 H new ATOM 0 HA HIS A 12 12.808 0.394 10.197 1.00 62.21 H new ATOM 0 HB2 HIS A 12 11.419 0.067 8.051 1.00 51.21 H new ATOM 0 HB3 HIS A 12 12.922 0.243 7.167 1.00 51.21 H new ATOM 0 HD2 HIS A 12 13.911 -1.686 10.196 1.00 55.02 H new ATOM 0 HE1 HIS A 12 12.624 -4.636 7.432 1.00 71.15 H new ATOM 0 HE2 HIS A 12 13.866 -4.228 9.616 1.00 52.40 H new