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= -0.447 X(o=-0.45,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 3.123 3.187 -0.029 1.00 43.45 N ATOM 9 CA LEU A 2 3.861 4.440 -0.155 1.00 62.52 C ATOM 10 C LEU A 2 4.259 4.977 1.216 1.00 54.43 C ATOM 11 O LEU A 2 5.369 5.476 1.401 1.00 62.43 O ATOM 12 CB LEU A 2 3.019 5.478 -0.899 1.00 24.02 C ATOM 13 CG LEU A 2 3.350 5.675 -2.379 1.00 1.14 C ATOM 14 CD1 LEU A 2 2.140 5.357 -3.243 1.00 31.11 C ATOM 15 CD2 LEU A 2 3.831 7.096 -2.633 1.00 14.40 C ATOM 0 HA LEU A 2 4.769 4.243 -0.725 1.00 62.52 H new ATOM 0 HB2 LEU A 2 1.970 5.192 -0.817 1.00 24.02 H new ATOM 0 HB3 LEU A 2 3.129 6.437 -0.392 1.00 24.02 H new ATOM 0 HG LEU A 2 4.153 4.988 -2.647 1.00 1.14 H new ATOM 0 HD11 LEU A 2 2.394 5.503 -4.293 1.00 31.11 H new ATOM 0 HD12 LEU A 2 1.840 4.321 -3.083 1.00 31.11 H new ATOM 0 HD13 LEU A 2 1.317 6.019 -2.974 1.00 31.11 H new ATOM 0 HD21 LEU A 2 4.062 7.218 -3.691 1.00 14.40 H new ATOM 0 HD22 LEU A 2 3.050 7.801 -2.348 1.00 14.40 H new ATOM 0 HD23 LEU A 2 4.726 7.288 -2.042 1.00 14.40 H new ATOM 27 N PHE A 3 3.345 4.872 2.175 1.00 72.53 N ATOM 28 CA PHE A 3 3.600 5.346 3.530 1.00 40.12 C ATOM 29 C PHE A 3 4.848 4.688 4.111 1.00 61.25 C ATOM 30 O PHE A 3 5.660 5.340 4.765 1.00 41.31 O ATOM 31 CB PHE A 3 2.395 5.062 4.428 1.00 34.41 C ATOM 32 CG PHE A 3 1.803 6.296 5.046 1.00 55.13 C ATOM 33 CD1 PHE A 3 0.826 7.020 4.380 1.00 20.54 C ATOM 34 CD2 PHE A 3 2.223 6.733 6.291 1.00 10.44 C ATOM 35 CE1 PHE A 3 0.279 8.156 4.946 1.00 72.10 C ATOM 36 CE2 PHE A 3 1.679 7.869 6.862 1.00 22.42 C ATOM 37 CZ PHE A 3 0.707 8.581 6.188 1.00 12.42 C ATOM 0 H PHE A 3 2.421 4.463 2.039 1.00 72.53 H new ATOM 0 HA PHE A 3 3.766 6.422 3.486 1.00 40.12 H new ATOM 0 HB2 PHE A 3 1.628 4.555 3.843 1.00 34.41 H new ATOM 0 HB3 PHE A 3 2.696 4.377 5.221 1.00 34.41 H new ATOM 0 HD1 PHE A 3 0.489 6.692 3.408 1.00 20.54 H new ATOM 0 HD2 PHE A 3 2.984 6.180 6.822 1.00 10.44 H new ATOM 0 HE1 PHE A 3 -0.482 8.711 4.417 1.00 72.10 H new ATOM 0 HE2 PHE A 3 2.014 8.199 7.834 1.00 22.42 H new ATOM 0 HZ PHE A 3 0.282 9.469 6.632 1.00 12.42 H new ATOM 47 N GLY A 4 4.993 3.389 3.866 1.00 21.21 N ATOM 48 CA GLY A 4 6.143 2.663 4.372 1.00 64.32 C ATOM 49 C GLY A 4 7.445 3.135 3.754 1.00 14.24 C ATOM 50 O GLY A 4 8.511 2.996 4.353 1.00 1.14 O ATOM 0 H GLY A 4 4.335 2.827 3.326 1.00 21.21 H new ATOM 0 HA2 GLY A 4 6.195 2.780 5.454 1.00 64.32 H new ATOM 0 HA3 GLY A 4 6.014 1.599 4.172 1.00 64.32 H new ATOM 54 N VAL A 5 7.358 3.694 2.551 1.00 4.45 N ATOM 55 CA VAL A 5 8.538 4.189 1.852 1.00 63.52 C ATOM 56 C VAL A 5 8.990 5.531 2.416 1.00 32.10 C ATOM 57 O VAL A 5 10.148 5.697 2.803 1.00 74.45 O ATOM 58 CB VAL A 5 8.273 4.342 0.342 1.00 34.34 C ATOM 59 CG1 VAL A 5 9.563 4.661 -0.397 1.00 53.43 C ATOM 60 CG2 VAL A 5 7.627 3.082 -0.215 1.00 51.20 C ATOM 0 H VAL A 5 6.483 3.815 2.041 1.00 4.45 H new ATOM 0 HA VAL A 5 9.327 3.452 2.002 1.00 63.52 H new ATOM 0 HB VAL A 5 7.583 5.173 0.194 1.00 34.34 H new ATOM 0 HG11 VAL A 5 9.356 4.765 -1.462 1.00 53.43 H new ATOM 0 HG12 VAL A 5 9.980 5.593 -0.015 1.00 53.43 H new ATOM 0 HG13 VAL A 5 10.279 3.854 -0.244 1.00 53.43 H new ATOM 0 HG21 VAL A 5 7.447 3.207 -1.283 1.00 51.20 H new ATOM 0 HG22 VAL A 5 8.291 2.232 -0.056 1.00 51.20 H new ATOM 0 HG23 VAL A 5 6.680 2.903 0.294 1.00 51.20 H new ATOM 70 N LEU A 6 8.069 6.487 2.461 1.00 11.13 N ATOM 71 CA LEU A 6 8.371 7.817 2.979 1.00 24.14 C ATOM 72 C LEU A 6 8.924 7.735 4.399 1.00 51.52 C ATOM 73 O LEU A 6 9.702 8.590 4.823 1.00 73.34 O ATOM 74 CB LEU A 6 7.117 8.692 2.958 1.00 71.24 C ATOM 75 CG LEU A 6 7.268 10.065 2.302 1.00 13.11 C ATOM 76 CD1 LEU A 6 5.918 10.759 2.201 1.00 44.30 C ATOM 77 CD2 LEU A 6 8.254 10.923 3.082 1.00 73.23 C ATOM 0 H LEU A 6 7.107 6.366 2.145 1.00 11.13 H new ATOM 0 HA LEU A 6 9.130 8.266 2.338 1.00 24.14 H new ATOM 0 HB2 LEU A 6 6.328 8.148 2.439 1.00 71.24 H new ATOM 0 HB3 LEU A 6 6.782 8.837 3.985 1.00 71.24 H new ATOM 0 HG LEU A 6 7.658 9.924 1.294 1.00 13.11 H new ATOM 0 HD11 LEU A 6 6.045 11.735 1.732 1.00 44.30 H new ATOM 0 HD12 LEU A 6 5.241 10.152 1.600 1.00 44.30 H new ATOM 0 HD13 LEU A 6 5.500 10.888 3.199 1.00 44.30 H new ATOM 0 HD21 LEU A 6 8.349 11.896 2.601 1.00 73.23 H new ATOM 0 HD22 LEU A 6 7.893 11.056 4.102 1.00 73.23 H new ATOM 0 HD23 LEU A 6 9.227 10.432 3.103 1.00 73.23 H new ATOM 89 N ALA A 7 8.518 6.701 5.128 1.00 52.21 N ATOM 90 CA ALA A 7 8.975 6.506 6.498 1.00 64.30 C ATOM 91 C ALA A 7 10.269 5.700 6.535 1.00 65.21 C ATOM 92 O ALA A 7 11.053 5.806 7.479 1.00 34.30 O ATOM 93 CB ALA A 7 7.898 5.815 7.321 1.00 52.41 C ATOM 0 H ALA A 7 7.873 5.985 4.793 1.00 52.21 H new ATOM 0 HA ALA A 7 9.175 7.486 6.931 1.00 64.30 H new ATOM 0 HB1 ALA A 7 8.253 5.676 8.342 1.00 52.41 H new ATOM 0 HB2 ALA A 7 6.997 6.429 7.331 1.00 52.41 H new ATOM 0 HB3 ALA A 7 7.670 4.844 6.881 1.00 52.41 H new ATOM 99 N LYS A 8 10.488 4.893 5.502 1.00 44.42 N ATOM 100 CA LYS A 8 11.688 4.069 5.415 1.00 51.02 C ATOM 101 C LYS A 8 12.945 4.931 5.470 1.00 64.41 C ATOM 102 O LYS A 8 14.008 4.470 5.888 1.00 12.21 O ATOM 103 CB LYS A 8 11.675 3.248 4.123 1.00 2.51 C ATOM 104 CG LYS A 8 11.710 1.748 4.355 1.00 24.14 C ATOM 105 CD LYS A 8 12.152 1.001 3.108 1.00 24.23 C ATOM 106 CE LYS A 8 13.667 0.877 3.040 1.00 32.10 C ATOM 107 NZ LYS A 8 14.152 0.778 1.636 1.00 65.42 N ATOM 0 H LYS A 8 9.850 4.792 4.713 1.00 44.42 H new ATOM 0 HA LYS A 8 11.696 3.391 6.269 1.00 51.02 H new ATOM 0 HB2 LYS A 8 10.780 3.498 3.553 1.00 2.51 H new ATOM 0 HB3 LYS A 8 12.532 3.533 3.513 1.00 2.51 H new ATOM 0 HG2 LYS A 8 12.390 1.522 5.176 1.00 24.14 H new ATOM 0 HG3 LYS A 8 10.721 1.402 4.656 1.00 24.14 H new ATOM 0 HD2 LYS A 8 11.704 0.007 3.100 1.00 24.23 H new ATOM 0 HD3 LYS A 8 11.788 1.522 2.222 1.00 24.23 H new ATOM 0 HE2 LYS A 8 14.124 1.741 3.522 1.00 32.10 H new ATOM 0 HE3 LYS A 8 13.985 -0.004 3.597 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 15.189 0.695 1.632 1.00 65.42 H new ATOM 0 HZ2 LYS A 8 13.736 -0.061 1.183 1.00 65.42 H new ATOM 0 HZ3 LYS A 8 13.871 1.630 1.111 1.00 65.42 H new ATOM 121 N VAL A 9 12.818 6.184 5.046 1.00 15.13 N ATOM 122 CA VAL A 9 13.943 7.111 5.050 1.00 61.11 C ATOM 123 C VAL A 9 14.451 7.353 6.467 1.00 53.42 C ATOM 124 O VAL A 9 15.657 7.397 6.706 1.00 61.11 O ATOM 125 CB VAL A 9 13.560 8.461 4.415 1.00 3.24 C ATOM 126 CG1 VAL A 9 14.789 9.342 4.252 1.00 5.20 C ATOM 127 CG2 VAL A 9 12.868 8.244 3.078 1.00 24.02 C ATOM 0 H VAL A 9 11.946 6.581 4.695 1.00 15.13 H new ATOM 0 HA VAL A 9 14.734 6.651 4.458 1.00 61.11 H new ATOM 0 HB VAL A 9 12.863 8.971 5.080 1.00 3.24 H new ATOM 0 HG11 VAL A 9 14.499 10.291 3.802 1.00 5.20 H new ATOM 0 HG12 VAL A 9 15.237 9.525 5.228 1.00 5.20 H new ATOM 0 HG13 VAL A 9 15.513 8.842 3.609 1.00 5.20 H new ATOM 0 HG21 VAL A 9 12.605 9.208 2.644 1.00 24.02 H new ATOM 0 HG22 VAL A 9 13.539 7.713 2.403 1.00 24.02 H new ATOM 0 HG23 VAL A 9 11.964 7.654 3.228 1.00 24.02 H new ATOM 137 N ALA A 10 13.521 7.510 7.404 1.00 43.23 N ATOM 138 CA ALA A 10 13.874 7.746 8.798 1.00 24.32 C ATOM 139 C ALA A 10 14.759 6.627 9.337 1.00 31.41 C ATOM 140 O ALA A 10 15.524 6.827 10.279 1.00 25.15 O ATOM 141 CB ALA A 10 12.618 7.882 9.645 1.00 13.10 C ATOM 0 H ALA A 10 12.518 7.478 7.222 1.00 43.23 H new ATOM 0 HA ALA A 10 14.437 8.678 8.852 1.00 24.32 H new ATOM 0 HB1 ALA A 10 12.897 8.058 10.684 1.00 13.10 H new ATOM 0 HB2 ALA A 10 12.023 8.720 9.282 1.00 13.10 H new ATOM 0 HB3 ALA A 10 12.032 6.965 9.577 1.00 13.10 H new ATOM 147 N ALA A 11 14.648 5.448 8.733 1.00 33.12 N ATOM 148 CA ALA A 11 15.439 4.297 9.152 1.00 15.40 C ATOM 149 C ALA A 11 16.639 4.093 8.234 1.00 31.21 C ATOM 150 O ALA A 11 17.649 3.514 8.636 1.00 72.13 O ATOM 151 CB ALA A 11 14.574 3.045 9.181 1.00 4.41 C ATOM 0 H ALA A 11 14.018 5.265 7.952 1.00 33.12 H new ATOM 0 HA ALA A 11 15.813 4.490 10.158 1.00 15.40 H new ATOM 0 HB1 ALA A 11 15.177 2.193 9.495 1.00 4.41 H new ATOM 0 HB2 ALA A 11 13.752 3.187 9.883 1.00 4.41 H new ATOM 0 HB3 ALA A 11 14.172 2.857 8.185 1.00 4.41 H new ATOM 157 N HIS A 12 16.522 4.571 6.999 1.00 30.32 N ATOM 158 CA HIS A 12 17.598 4.440 6.024 1.00 64.23 C ATOM 159 C HIS A 12 17.983 5.801 5.453 1.00 53.54 C ATOM 160 O HIS A 12 17.496 6.142 4.392 1.00 70.40 O ATOM 161 CB HIS A 12 17.179 3.500 4.893 1.00 22.42 C ATOM 162 CG HIS A 12 18.291 3.169 3.946 1.00 50.24 C ATOM 163 ND1 HIS A 12 18.130 2.339 2.857 1.00 72.14 N ATOM 164 CD2 HIS A 12 19.586 3.564 3.928 1.00 55.15 C ATOM 165 CE1 HIS A 12 19.278 2.236 2.211 1.00 74.23 C ATOM 166 NE2 HIS A 12 20.177 2.970 2.840 1.00 42.21 N ATOM 0 H HIS A 12 15.693 5.052 6.650 1.00 30.32 H new ATOM 0 HA HIS A 12 18.466 4.020 6.533 1.00 64.23 H new ATOM 0 HB2 HIS A 12 16.793 2.576 5.324 1.00 22.42 H new ATOM 0 HB3 HIS A 12 16.362 3.958 4.335 1.00 22.42 H new ATOM 0 HD2 HIS A 12 20.065 4.223 4.637 1.00 55.15 H new ATOM 0 HE1 HIS A 12 19.451 1.651 1.320 1.00 74.23 H new ATOM 0 HE2 HIS A 12 21.153 3.078 2.563 1.00 42.21 H new