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= -0.68 K(o=-0.68,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 3.711 1.448 -2.280 1.00 42.43 N ATOM 9 CA LEU A 2 4.914 2.272 -2.332 1.00 41.14 C ATOM 10 C LEU A 2 4.698 3.597 -1.608 1.00 44.35 C ATOM 11 O LEU A 2 5.646 4.209 -1.115 1.00 23.51 O ATOM 12 CB LEU A 2 5.316 2.531 -3.785 1.00 42.13 C ATOM 13 CG LEU A 2 6.304 1.536 -4.396 1.00 53.21 C ATOM 14 CD1 LEU A 2 5.671 0.811 -5.574 1.00 2.12 C ATOM 15 CD2 LEU A 2 7.579 2.247 -4.827 1.00 74.50 C ATOM 0 HA LEU A 2 5.717 1.732 -1.830 1.00 41.14 H new ATOM 0 HB2 LEU A 2 4.413 2.537 -4.395 1.00 42.13 H new ATOM 0 HB3 LEU A 2 5.750 3.529 -3.849 1.00 42.13 H new ATOM 0 HG LEU A 2 6.563 0.797 -3.638 1.00 53.21 H new ATOM 0 HD11 LEU A 2 6.388 0.107 -5.996 1.00 2.12 H new ATOM 0 HD12 LEU A 2 4.787 0.270 -5.236 1.00 2.12 H new ATOM 0 HD13 LEU A 2 5.383 1.536 -6.335 1.00 2.12 H new ATOM 0 HD21 LEU A 2 8.270 1.524 -5.259 1.00 74.50 H new ATOM 0 HD22 LEU A 2 7.338 3.008 -5.570 1.00 74.50 H new ATOM 0 HD23 LEU A 2 8.043 2.719 -3.961 1.00 74.50 H new ATOM 27 N PHE A 3 3.445 4.035 -1.547 1.00 61.11 N ATOM 28 CA PHE A 3 3.104 5.287 -0.882 1.00 43.21 C ATOM 29 C PHE A 3 3.468 5.233 0.599 1.00 73.11 C ATOM 30 O PHE A 3 4.048 6.172 1.142 1.00 53.22 O ATOM 31 CB PHE A 3 1.612 5.584 -1.042 1.00 50.52 C ATOM 32 CG PHE A 3 1.324 6.997 -1.465 1.00 20.23 C ATOM 33 CD1 PHE A 3 1.503 7.390 -2.781 1.00 53.12 C ATOM 34 CD2 PHE A 3 0.874 7.931 -0.546 1.00 22.14 C ATOM 35 CE1 PHE A 3 1.239 8.689 -3.172 1.00 43.23 C ATOM 36 CE2 PHE A 3 0.609 9.231 -0.931 1.00 14.40 C ATOM 37 CZ PHE A 3 0.790 9.611 -2.246 1.00 65.34 C ATOM 0 H PHE A 3 2.649 3.541 -1.950 1.00 61.11 H new ATOM 0 HA PHE A 3 3.678 6.086 -1.350 1.00 43.21 H new ATOM 0 HB2 PHE A 3 1.190 4.900 -1.778 1.00 50.52 H new ATOM 0 HB3 PHE A 3 1.107 5.386 -0.097 1.00 50.52 H new ATOM 0 HD1 PHE A 3 1.853 6.674 -3.510 1.00 53.12 H new ATOM 0 HD2 PHE A 3 0.729 7.639 0.484 1.00 22.14 H new ATOM 0 HE1 PHE A 3 1.384 8.983 -4.201 1.00 43.23 H new ATOM 0 HE2 PHE A 3 0.261 9.950 -0.204 1.00 14.40 H new ATOM 0 HZ PHE A 3 0.581 10.626 -2.550 1.00 65.34 H new ATOM 47 N GLY A 4 3.121 4.125 1.247 1.00 30.02 N ATOM 48 CA GLY A 4 3.417 3.968 2.659 1.00 4.11 C ATOM 49 C GLY A 4 4.905 3.999 2.946 1.00 5.30 C ATOM 50 O GLY A 4 5.324 4.304 4.063 1.00 15.11 O ATOM 0 H GLY A 4 2.640 3.334 0.819 1.00 30.02 H new ATOM 0 HA2 GLY A 4 2.925 4.762 3.221 1.00 4.11 H new ATOM 0 HA3 GLY A 4 3.002 3.024 3.011 1.00 4.11 H new ATOM 54 N VAL A 5 5.708 3.682 1.935 1.00 23.54 N ATOM 55 CA VAL A 5 7.159 3.674 2.084 1.00 33.24 C ATOM 56 C VAL A 5 7.714 5.093 2.129 1.00 61.10 C ATOM 57 O VAL A 5 8.744 5.349 2.754 1.00 62.10 O ATOM 58 CB VAL A 5 7.837 2.905 0.935 1.00 31.42 C ATOM 59 CG1 VAL A 5 9.323 2.733 1.211 1.00 51.30 C ATOM 60 CG2 VAL A 5 7.166 1.555 0.729 1.00 55.34 C ATOM 0 H VAL A 5 5.378 3.427 1.004 1.00 23.54 H new ATOM 0 HA VAL A 5 7.378 3.171 3.026 1.00 33.24 H new ATOM 0 HB VAL A 5 7.726 3.485 0.018 1.00 31.42 H new ATOM 0 HG11 VAL A 5 9.785 2.187 0.388 1.00 51.30 H new ATOM 0 HG12 VAL A 5 9.791 3.713 1.305 1.00 51.30 H new ATOM 0 HG13 VAL A 5 9.459 2.175 2.138 1.00 51.30 H new ATOM 0 HG21 VAL A 5 7.658 1.025 -0.087 1.00 55.34 H new ATOM 0 HG22 VAL A 5 7.244 0.967 1.643 1.00 55.34 H new ATOM 0 HG23 VAL A 5 6.115 1.705 0.483 1.00 55.34 H new ATOM 70 N LEU A 6 7.025 6.013 1.463 1.00 65.24 N ATOM 71 CA LEU A 6 7.449 7.408 1.426 1.00 42.30 C ATOM 72 C LEU A 6 7.621 7.962 2.837 1.00 43.33 C ATOM 73 O LEU A 6 8.516 8.767 3.093 1.00 12.51 O ATOM 74 CB LEU A 6 6.431 8.251 0.656 1.00 61.14 C ATOM 75 CG LEU A 6 7.000 9.164 -0.431 1.00 5.24 C ATOM 76 CD1 LEU A 6 5.883 9.923 -1.130 1.00 22.13 C ATOM 77 CD2 LEU A 6 8.014 10.131 0.163 1.00 1.43 C ATOM 0 H LEU A 6 6.170 5.818 0.941 1.00 65.24 H new ATOM 0 HA LEU A 6 8.411 7.456 0.916 1.00 42.30 H new ATOM 0 HB2 LEU A 6 5.707 7.579 0.195 1.00 61.14 H new ATOM 0 HB3 LEU A 6 5.885 8.867 1.370 1.00 61.14 H new ATOM 0 HG LEU A 6 7.508 8.544 -1.170 1.00 5.24 H new ATOM 0 HD11 LEU A 6 6.307 10.567 -1.900 1.00 22.13 H new ATOM 0 HD12 LEU A 6 5.194 9.214 -1.589 1.00 22.13 H new ATOM 0 HD13 LEU A 6 5.346 10.532 -0.403 1.00 22.13 H new ATOM 0 HD21 LEU A 6 8.409 10.773 -0.624 1.00 1.43 H new ATOM 0 HD22 LEU A 6 7.530 10.744 0.923 1.00 1.43 H new ATOM 0 HD23 LEU A 6 8.830 9.569 0.616 1.00 1.43 H new ATOM 89 N ALA A 7 6.760 7.523 3.748 1.00 14.54 N ATOM 90 CA ALA A 7 6.819 7.972 5.134 1.00 50.00 C ATOM 91 C ALA A 7 7.965 7.297 5.881 1.00 54.32 C ATOM 92 O ALA A 7 8.541 7.872 6.804 1.00 25.03 O ATOM 93 CB ALA A 7 5.496 7.699 5.834 1.00 22.44 C ATOM 0 H ALA A 7 6.013 6.857 3.552 1.00 14.54 H new ATOM 0 HA ALA A 7 7.002 9.046 5.135 1.00 50.00 H new ATOM 0 HB1 ALA A 7 5.554 8.039 6.868 1.00 22.44 H new ATOM 0 HB2 ALA A 7 4.696 8.233 5.321 1.00 22.44 H new ATOM 0 HB3 ALA A 7 5.288 6.629 5.815 1.00 22.44 H new ATOM 99 N LYS A 8 8.289 6.074 5.476 1.00 4.20 N ATOM 100 CA LYS A 8 9.367 5.320 6.106 1.00 53.10 C ATOM 101 C LYS A 8 10.686 6.081 6.020 1.00 11.01 C ATOM 102 O LYS A 8 11.471 6.092 6.969 1.00 54.14 O ATOM 103 CB LYS A 8 9.513 3.949 5.443 1.00 74.33 C ATOM 104 CG LYS A 8 9.306 2.786 6.398 1.00 43.00 C ATOM 105 CD LYS A 8 10.449 2.672 7.393 1.00 63.14 C ATOM 106 CE LYS A 8 10.194 1.572 8.411 1.00 20.52 C ATOM 107 NZ LYS A 8 11.280 0.553 8.411 1.00 61.30 N ATOM 0 H LYS A 8 7.821 5.583 4.714 1.00 4.20 H new ATOM 0 HA LYS A 8 9.115 5.183 7.158 1.00 53.10 H new ATOM 0 HB2 LYS A 8 8.794 3.871 4.627 1.00 74.33 H new ATOM 0 HB3 LYS A 8 10.506 3.873 5.001 1.00 74.33 H new ATOM 0 HG2 LYS A 8 8.367 2.918 6.935 1.00 43.00 H new ATOM 0 HG3 LYS A 8 9.222 1.859 5.831 1.00 43.00 H new ATOM 0 HD2 LYS A 8 11.378 2.468 6.860 1.00 63.14 H new ATOM 0 HD3 LYS A 8 10.580 3.623 7.909 1.00 63.14 H new ATOM 0 HE2 LYS A 8 10.107 2.010 9.405 1.00 20.52 H new ATOM 0 HE3 LYS A 8 9.242 1.088 8.192 1.00 20.52 H new ATOM 0 HZ1 LYS A 8 11.069 -0.179 9.118 1.00 61.30 H new ATOM 0 HZ2 LYS A 8 11.346 0.116 7.469 1.00 61.30 H new ATOM 0 HZ3 LYS A 8 12.185 1.010 8.645 1.00 61.30 H new ATOM 121 N VAL A 9 10.923 6.718 4.878 1.00 65.44 N ATOM 122 CA VAL A 9 12.147 7.483 4.669 1.00 15.52 C ATOM 123 C VAL A 9 12.218 8.674 5.619 1.00 24.53 C ATOM 124 O VAL A 9 13.269 8.961 6.193 1.00 72.55 O ATOM 125 CB VAL A 9 12.250 7.992 3.219 1.00 63.52 C ATOM 126 CG1 VAL A 9 13.614 8.618 2.968 1.00 33.35 C ATOM 127 CG2 VAL A 9 11.986 6.859 2.238 1.00 43.21 C ATOM 0 H VAL A 9 10.284 6.720 4.083 1.00 65.44 H new ATOM 0 HA VAL A 9 12.980 6.809 4.870 1.00 15.52 H new ATOM 0 HB VAL A 9 11.491 8.760 3.067 1.00 63.52 H new ATOM 0 HG11 VAL A 9 13.668 8.972 1.938 1.00 33.35 H new ATOM 0 HG12 VAL A 9 13.760 9.457 3.648 1.00 33.35 H new ATOM 0 HG13 VAL A 9 14.392 7.874 3.137 1.00 33.35 H new ATOM 0 HG21 VAL A 9 12.063 7.236 1.218 1.00 43.21 H new ATOM 0 HG22 VAL A 9 12.721 6.068 2.389 1.00 43.21 H new ATOM 0 HG23 VAL A 9 10.985 6.460 2.403 1.00 43.21 H new ATOM 137 N ALA A 10 11.094 9.363 5.782 1.00 73.32 N ATOM 138 CA ALA A 10 11.028 10.521 6.665 1.00 62.43 C ATOM 139 C ALA A 10 11.247 10.116 8.118 1.00 24.34 C ATOM 140 O ALA A 10 11.779 10.889 8.914 1.00 23.35 O ATOM 141 CB ALA A 10 9.691 11.229 6.508 1.00 73.20 C ATOM 0 H ALA A 10 10.216 9.139 5.314 1.00 73.32 H new ATOM 0 HA ALA A 10 11.826 11.208 6.383 1.00 62.43 H new ATOM 0 HB1 ALA A 10 9.656 12.092 7.173 1.00 73.20 H new ATOM 0 HB2 ALA A 10 9.574 11.561 5.476 1.00 73.20 H new ATOM 0 HB3 ALA A 10 8.884 10.542 6.762 1.00 73.20 H new ATOM 147 N ALA A 11 10.833 8.899 8.458 1.00 42.31 N ATOM 148 CA ALA A 11 10.986 8.392 9.816 1.00 73.33 C ATOM 149 C ALA A 11 12.438 8.026 10.105 1.00 35.12 C ATOM 150 O ALA A 11 12.876 8.047 11.256 1.00 71.42 O ATOM 151 CB ALA A 11 10.082 7.187 10.033 1.00 24.22 C ATOM 0 H ALA A 11 10.389 8.247 7.812 1.00 42.31 H new ATOM 0 HA ALA A 11 10.694 9.182 10.508 1.00 73.33 H new ATOM 0 HB1 ALA A 11 10.206 6.818 11.051 1.00 24.22 H new ATOM 0 HB2 ALA A 11 9.043 7.478 9.876 1.00 24.22 H new ATOM 0 HB3 ALA A 11 10.348 6.400 9.327 1.00 24.22 H new ATOM 157 N HIS A 12 13.179 7.690 9.054 1.00 3.44 N ATOM 158 CA HIS A 12 14.583 7.320 9.196 1.00 31.45 C ATOM 159 C HIS A 12 15.447 8.068 8.187 1.00 45.24 C ATOM 160 O HIS A 12 15.852 7.465 7.212 1.00 32.51 O ATOM 161 CB HIS A 12 14.755 5.811 9.014 1.00 52.43 C ATOM 162 CG HIS A 12 16.090 5.302 9.462 1.00 12.04 C ATOM 163 ND1 HIS A 12 17.284 5.837 9.028 1.00 62.11 N ATOM 164 CD2 HIS A 12 16.415 4.301 10.314 1.00 40.23 C ATOM 165 CE1 HIS A 12 18.286 5.186 9.591 1.00 3.02 C ATOM 166 NE2 HIS A 12 17.786 4.249 10.377 1.00 52.35 N ATOM 0 H HIS A 12 12.831 7.666 8.095 1.00 3.44 H new ATOM 0 HA HIS A 12 14.907 7.597 10.199 1.00 31.45 H new ATOM 0 HB2 HIS A 12 13.973 5.295 9.571 1.00 52.43 H new ATOM 0 HB3 HIS A 12 14.615 5.562 7.962 1.00 52.43 H new ATOM 0 HD2 HIS A 12 15.725 3.662 10.845 1.00 40.23 H new ATOM 0 HE1 HIS A 12 19.336 5.386 9.435 1.00 3.02 H new ATOM 0 HE2 HIS A 12 18.330 3.594 10.939 1.00 52.35 H new