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 X(o=0,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 3.021 2.241 -2.934 1.00 41.43 N ATOM 9 CA LEU A 2 4.149 3.142 -3.146 1.00 53.35 C ATOM 10 C LEU A 2 4.095 4.319 -2.178 1.00 51.51 C ATOM 11 O LEU A 2 5.129 4.855 -1.777 1.00 54.25 O ATOM 12 CB LEU A 2 4.154 3.653 -4.588 1.00 45.13 C ATOM 13 CG LEU A 2 5.223 4.692 -4.928 1.00 3.51 C ATOM 14 CD1 LEU A 2 6.578 4.026 -5.107 1.00 64.33 C ATOM 15 CD2 LEU A 2 4.837 5.465 -6.181 1.00 10.13 C ATOM 0 HA LEU A 2 5.067 2.585 -2.961 1.00 53.35 H new ATOM 0 HB2 LEU A 2 4.280 2.800 -5.254 1.00 45.13 H new ATOM 0 HB3 LEU A 2 3.176 4.083 -4.803 1.00 45.13 H new ATOM 0 HG LEU A 2 5.294 5.396 -4.099 1.00 3.51 H new ATOM 0 HD11 LEU A 2 7.326 4.781 -5.348 1.00 64.33 H new ATOM 0 HD12 LEU A 2 6.859 3.519 -4.184 1.00 64.33 H new ATOM 0 HD13 LEU A 2 6.522 3.299 -5.917 1.00 64.33 H new ATOM 0 HD21 LEU A 2 5.609 6.200 -6.408 1.00 10.13 H new ATOM 0 HD22 LEU A 2 4.737 4.774 -7.018 1.00 10.13 H new ATOM 0 HD23 LEU A 2 3.888 5.975 -6.016 1.00 10.13 H new ATOM 27 N PHE A 3 2.883 4.716 -1.804 1.00 1.22 N ATOM 28 CA PHE A 3 2.694 5.829 -0.881 1.00 1.40 C ATOM 29 C PHE A 3 3.422 5.574 0.436 1.00 72.23 C ATOM 30 O PHE A 3 4.157 6.429 0.927 1.00 24.42 O ATOM 31 CB PHE A 3 1.204 6.054 -0.618 1.00 34.13 C ATOM 32 CG PHE A 3 0.754 7.462 -0.883 1.00 55.02 C ATOM 33 CD1 PHE A 3 0.729 7.964 -2.174 1.00 62.14 C ATOM 34 CD2 PHE A 3 0.355 8.284 0.159 1.00 42.13 C ATOM 35 CE1 PHE A 3 0.315 9.259 -2.422 1.00 42.23 C ATOM 36 CE2 PHE A 3 -0.060 9.580 -0.083 1.00 72.11 C ATOM 37 CZ PHE A 3 -0.079 10.068 -1.375 1.00 10.51 C ATOM 0 H PHE A 3 2.017 4.283 -2.126 1.00 1.22 H new ATOM 0 HA PHE A 3 3.114 6.724 -1.340 1.00 1.40 H new ATOM 0 HB2 PHE A 3 0.626 5.373 -1.243 1.00 34.13 H new ATOM 0 HB3 PHE A 3 0.984 5.800 0.419 1.00 34.13 H new ATOM 0 HD1 PHE A 3 1.037 7.336 -2.997 1.00 62.14 H new ATOM 0 HD2 PHE A 3 0.368 7.908 1.171 1.00 42.13 H new ATOM 0 HE1 PHE A 3 0.300 9.638 -3.433 1.00 42.23 H new ATOM 0 HE2 PHE A 3 -0.369 10.211 0.737 1.00 72.11 H new ATOM 0 HZ PHE A 3 -0.402 11.081 -1.566 1.00 10.51 H new ATOM 47 N GLY A 4 3.210 4.390 1.002 1.00 34.32 N ATOM 48 CA GLY A 4 3.851 4.042 2.257 1.00 70.02 C ATOM 49 C GLY A 4 5.362 4.134 2.180 1.00 0.25 C ATOM 50 O GLY A 4 6.031 4.342 3.193 1.00 33.42 O ATOM 0 H GLY A 4 2.606 3.665 0.614 1.00 34.32 H new ATOM 0 HA2 GLY A 4 3.489 4.705 3.043 1.00 70.02 H new ATOM 0 HA3 GLY A 4 3.565 3.028 2.539 1.00 70.02 H new ATOM 54 N VAL A 5 5.903 3.978 0.976 1.00 11.22 N ATOM 55 CA VAL A 5 7.345 4.044 0.771 1.00 10.44 C ATOM 56 C VAL A 5 7.877 5.445 1.055 1.00 75.13 C ATOM 57 O VAL A 5 9.002 5.610 1.527 1.00 30.04 O ATOM 58 CB VAL A 5 7.727 3.643 -0.666 1.00 13.32 C ATOM 59 CG1 VAL A 5 9.237 3.522 -0.803 1.00 53.34 C ATOM 60 CG2 VAL A 5 7.042 2.342 -1.055 1.00 53.11 C ATOM 0 H VAL A 5 5.364 3.805 0.127 1.00 11.22 H new ATOM 0 HA VAL A 5 7.796 3.339 1.469 1.00 10.44 H new ATOM 0 HB VAL A 5 7.386 4.424 -1.346 1.00 13.32 H new ATOM 0 HG11 VAL A 5 9.488 3.238 -1.825 1.00 53.34 H new ATOM 0 HG12 VAL A 5 9.702 4.480 -0.568 1.00 53.34 H new ATOM 0 HG13 VAL A 5 9.605 2.762 -0.114 1.00 53.34 H new ATOM 0 HG21 VAL A 5 7.323 2.073 -2.073 1.00 53.11 H new ATOM 0 HG22 VAL A 5 7.351 1.550 -0.372 1.00 53.11 H new ATOM 0 HG23 VAL A 5 5.961 2.469 -0.998 1.00 53.11 H new ATOM 70 N LEU A 6 7.060 6.452 0.764 1.00 61.44 N ATOM 71 CA LEU A 6 7.447 7.840 0.988 1.00 44.15 C ATOM 72 C LEU A 6 7.600 8.129 2.477 1.00 12.44 C ATOM 73 O LEU A 6 8.486 8.879 2.887 1.00 61.43 O ATOM 74 CB LEU A 6 6.411 8.784 0.376 1.00 14.35 C ATOM 75 CG LEU A 6 6.950 9.838 -0.591 1.00 62.25 C ATOM 76 CD1 LEU A 6 5.808 10.531 -1.317 1.00 74.25 C ATOM 77 CD2 LEU A 6 7.808 10.853 0.149 1.00 14.55 C ATOM 0 H LEU A 6 6.126 6.333 0.373 1.00 61.44 H new ATOM 0 HA LEU A 6 8.410 8.006 0.505 1.00 44.15 H new ATOM 0 HB2 LEU A 6 5.668 8.184 -0.150 1.00 14.35 H new ATOM 0 HB3 LEU A 6 5.892 9.296 1.186 1.00 14.35 H new ATOM 0 HG LEU A 6 7.573 9.337 -1.332 1.00 62.25 H new ATOM 0 HD11 LEU A 6 6.212 11.278 -2.001 1.00 74.25 H new ATOM 0 HD12 LEU A 6 5.235 9.795 -1.881 1.00 74.25 H new ATOM 0 HD13 LEU A 6 5.157 11.018 -0.591 1.00 74.25 H new ATOM 0 HD21 LEU A 6 8.183 11.595 -0.556 1.00 14.55 H new ATOM 0 HD22 LEU A 6 7.209 11.348 0.913 1.00 14.55 H new ATOM 0 HD23 LEU A 6 8.648 10.344 0.621 1.00 14.55 H new ATOM 89 N ALA A 7 6.731 7.529 3.284 1.00 73.55 N ATOM 90 CA ALA A 7 6.771 7.718 4.728 1.00 4.22 C ATOM 91 C ALA A 7 7.795 6.792 5.375 1.00 63.41 C ATOM 92 O ALA A 7 8.319 7.082 6.451 1.00 71.13 O ATOM 93 CB ALA A 7 5.393 7.487 5.330 1.00 42.12 C ATOM 0 H ALA A 7 5.990 6.907 2.961 1.00 73.55 H new ATOM 0 HA ALA A 7 7.074 8.746 4.926 1.00 4.22 H new ATOM 0 HB1 ALA A 7 5.439 7.632 6.409 1.00 42.12 H new ATOM 0 HB2 ALA A 7 4.684 8.194 4.899 1.00 42.12 H new ATOM 0 HB3 ALA A 7 5.067 6.469 5.114 1.00 42.12 H new ATOM 99 N LYS A 8 8.076 5.674 4.713 1.00 44.30 N ATOM 100 CA LYS A 8 9.038 4.704 5.222 1.00 3.14 C ATOM 101 C LYS A 8 10.404 5.350 5.430 1.00 25.21 C ATOM 102 O LYS A 8 11.190 4.909 6.270 1.00 75.24 O ATOM 103 CB LYS A 8 9.162 3.523 4.257 1.00 22.12 C ATOM 104 CG LYS A 8 8.794 2.187 4.880 1.00 41.41 C ATOM 105 CD LYS A 8 9.827 1.745 5.902 1.00 5.14 C ATOM 106 CE LYS A 8 10.426 0.394 5.541 1.00 0.24 C ATOM 107 NZ LYS A 8 11.470 -0.028 6.516 1.00 41.13 N ATOM 0 H LYS A 8 7.650 5.418 3.822 1.00 44.30 H new ATOM 0 HA LYS A 8 8.677 4.342 6.185 1.00 3.14 H new ATOM 0 HB2 LYS A 8 8.520 3.701 3.394 1.00 22.12 H new ATOM 0 HB3 LYS A 8 10.186 3.472 3.888 1.00 22.12 H new ATOM 0 HG2 LYS A 8 7.818 2.264 5.358 1.00 41.41 H new ATOM 0 HG3 LYS A 8 8.707 1.432 4.099 1.00 41.41 H new ATOM 0 HD2 LYS A 8 10.620 2.490 5.965 1.00 5.14 H new ATOM 0 HD3 LYS A 8 9.364 1.687 6.887 1.00 5.14 H new ATOM 0 HE2 LYS A 8 9.636 -0.356 5.507 1.00 0.24 H new ATOM 0 HE3 LYS A 8 10.861 0.444 4.543 1.00 0.24 H new ATOM 0 HZ1 LYS A 8 11.854 -0.953 6.235 1.00 41.13 H new ATOM 0 HZ2 LYS A 8 12.236 0.675 6.530 1.00 41.13 H new ATOM 0 HZ3 LYS A 8 11.050 -0.101 7.465 1.00 41.13 H new ATOM 121 N VAL A 9 10.682 6.398 4.661 1.00 13.11 N ATOM 122 CA VAL A 9 11.952 7.106 4.763 1.00 41.30 C ATOM 123 C VAL A 9 12.139 7.702 6.154 1.00 63.21 C ATOM 124 O VAL A 9 13.227 7.639 6.726 1.00 43.45 O ATOM 125 CB VAL A 9 12.052 8.232 3.717 1.00 44.23 C ATOM 126 CG1 VAL A 9 13.451 8.830 3.708 1.00 62.23 C ATOM 127 CG2 VAL A 9 11.677 7.712 2.337 1.00 0.14 C ATOM 0 H VAL A 9 10.044 6.775 3.960 1.00 13.11 H new ATOM 0 HA VAL A 9 12.738 6.375 4.575 1.00 41.30 H new ATOM 0 HB VAL A 9 11.348 9.019 3.987 1.00 44.23 H new ATOM 0 HG11 VAL A 9 13.503 9.624 2.963 1.00 62.23 H new ATOM 0 HG12 VAL A 9 13.677 9.241 4.692 1.00 62.23 H new ATOM 0 HG13 VAL A 9 14.177 8.054 3.463 1.00 62.23 H new ATOM 0 HG21 VAL A 9 11.753 8.521 1.610 1.00 0.14 H new ATOM 0 HG22 VAL A 9 12.355 6.906 2.055 1.00 0.14 H new ATOM 0 HG23 VAL A 9 10.654 7.336 2.355 1.00 0.14 H new ATOM 137 N ALA A 10 11.071 8.279 6.693 1.00 35.23 N ATOM 138 CA ALA A 10 11.116 8.884 8.019 1.00 61.43 C ATOM 139 C ALA A 10 11.394 7.836 9.091 1.00 62.40 C ATOM 140 O ALA A 10 11.928 8.149 10.155 1.00 74.12 O ATOM 141 CB ALA A 10 9.812 9.609 8.313 1.00 55.21 C ATOM 0 H ALA A 10 10.163 8.341 6.232 1.00 35.23 H new ATOM 0 HA ALA A 10 11.932 9.607 8.034 1.00 61.43 H new ATOM 0 HB1 ALA A 10 9.860 10.056 9.306 1.00 55.21 H new ATOM 0 HB2 ALA A 10 9.655 10.391 7.570 1.00 55.21 H new ATOM 0 HB3 ALA A 10 8.985 8.900 8.274 1.00 55.21 H new ATOM 147 N ALA A 11 11.028 6.591 8.804 1.00 65.40 N ATOM 148 CA ALA A 11 11.240 5.496 9.744 1.00 40.45 C ATOM 149 C ALA A 11 12.637 4.904 9.591 1.00 51.11 C ATOM 150 O ALA A 11 13.183 4.326 10.531 1.00 21.10 O ATOM 151 CB ALA A 11 10.184 4.419 9.546 1.00 15.50 C ATOM 0 H ALA A 11 10.583 6.315 7.928 1.00 65.40 H new ATOM 0 HA ALA A 11 11.152 5.895 10.754 1.00 40.45 H new ATOM 0 HB1 ALA A 11 10.354 3.608 10.254 1.00 15.50 H new ATOM 0 HB2 ALA A 11 9.194 4.845 9.713 1.00 15.50 H new ATOM 0 HB3 ALA A 11 10.246 4.032 8.529 1.00 15.50 H new ATOM 157 N HIS A 12 13.210 5.051 8.401 1.00 42.13 N ATOM 158 CA HIS A 12 14.544 4.530 8.125 1.00 5.02 C ATOM 159 C HIS A 12 15.444 5.618 7.546 1.00 74.13 C ATOM 160 O HIS A 12 15.950 5.430 6.457 1.00 62.22 O ATOM 161 CB HIS A 12 14.464 3.349 7.157 1.00 1.32 C ATOM 162 CG HIS A 12 15.598 2.381 7.298 1.00 43.33 C ATOM 163 ND1 HIS A 12 15.816 1.638 8.439 1.00 45.15 N ATOM 164 CD2 HIS A 12 16.579 2.035 6.432 1.00 43.33 C ATOM 165 CE1 HIS A 12 16.884 0.878 8.269 1.00 53.22 C ATOM 166 NE2 HIS A 12 17.365 1.100 7.059 1.00 1.00 N ATOM 0 H HIS A 12 12.772 5.527 7.612 1.00 42.13 H new ATOM 0 HA HIS A 12 14.975 4.189 9.066 1.00 5.02 H new ATOM 0 HB2 HIS A 12 13.524 2.821 7.318 1.00 1.32 H new ATOM 0 HB3 HIS A 12 14.446 3.728 6.135 1.00 1.32 H new ATOM 0 HD2 HIS A 12 16.718 2.422 5.433 1.00 43.33 H new ATOM 0 HE1 HIS A 12 17.294 0.192 8.996 1.00 53.22 H new ATOM 0 HE2 HIS A 12 18.187 0.650 6.656 1.00 1.00 H new