USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 15 SER OG : rot 4:sc= 0.933 USER MOD Single : A 16 LYS NZ :NH3+ -154:sc= -0.355 (180deg=-1.35!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.468 0.043 -2.275 1.00 4.42 N ATOM 72 CA LEU A 7 -17.009 0.546 -3.559 1.00 30.01 C ATOM 73 C LEU A 7 -16.580 2.007 -3.405 1.00 15.35 C ATOM 74 O LEU A 7 -15.898 2.551 -4.273 1.00 44.13 O ATOM 75 CB LEU A 7 -18.077 0.329 -4.632 1.00 35.04 C ATOM 76 CG LEU A 7 -17.583 0.339 -6.081 1.00 42.21 C ATOM 77 CD1 LEU A 7 -17.959 -0.958 -6.798 1.00 32.12 C ATOM 78 CD2 LEU A 7 -18.096 1.574 -6.825 1.00 60.24 C ATOM 0 HA LEU A 7 -16.134 -0.010 -3.896 1.00 30.01 H new ATOM 0 HB2 LEU A 7 -18.566 -0.627 -4.442 1.00 35.04 H new ATOM 0 HB3 LEU A 7 -18.837 1.103 -4.522 1.00 35.04 H new ATOM 0 HG LEU A 7 -16.495 0.397 -6.071 1.00 42.21 H new ATOM 0 HD11 LEU A 7 -17.596 -0.924 -7.825 1.00 32.12 H new ATOM 0 HD12 LEU A 7 -17.506 -1.804 -6.281 1.00 32.12 H new ATOM 0 HD13 LEU A 7 -19.043 -1.072 -6.800 1.00 32.12 H new ATOM 0 HD21 LEU A 7 -17.731 1.558 -7.852 1.00 60.24 H new ATOM 0 HD22 LEU A 7 -19.186 1.571 -6.827 1.00 60.24 H new ATOM 0 HD23 LEU A 7 -17.737 2.474 -6.327 1.00 60.24 H new ATOM 90 N LEU A 8 -16.998 2.600 -2.297 1.00 54.31 N ATOM 91 CA LEU A 8 -16.665 3.987 -2.020 1.00 74.33 C ATOM 92 C LEU A 8 -15.180 4.091 -1.665 1.00 34.33 C ATOM 93 O LEU A 8 -14.627 5.187 -1.608 1.00 52.33 O ATOM 94 CB LEU A 8 -17.595 4.556 -0.946 1.00 74.42 C ATOM 95 CG LEU A 8 -18.681 5.514 -1.437 1.00 31.20 C ATOM 96 CD1 LEU A 8 -19.663 4.798 -2.366 1.00 4.43 C ATOM 97 CD2 LEU A 8 -19.392 6.187 -0.261 1.00 4.52 C ATOM 0 H LEU A 8 -17.564 2.146 -1.580 1.00 54.31 H new ATOM 0 HA LEU A 8 -16.824 4.601 -2.906 1.00 74.33 H new ATOM 0 HB2 LEU A 8 -18.077 3.724 -0.434 1.00 74.42 H new ATOM 0 HB3 LEU A 8 -16.987 5.076 -0.206 1.00 74.42 H new ATOM 0 HG LEU A 8 -18.203 6.303 -2.018 1.00 31.20 H new ATOM 0 HD11 LEU A 8 -20.425 5.501 -2.701 1.00 4.43 H new ATOM 0 HD12 LEU A 8 -19.126 4.405 -3.230 1.00 4.43 H new ATOM 0 HD13 LEU A 8 -20.138 3.976 -1.830 1.00 4.43 H new ATOM 0 HD21 LEU A 8 -20.159 6.863 -0.638 1.00 4.52 H new ATOM 0 HD22 LEU A 8 -19.856 5.426 0.367 1.00 4.52 H new ATOM 0 HD23 LEU A 8 -18.668 6.752 0.327 1.00 4.52 H new ATOM 109 N GLY A 9 -14.578 2.933 -1.437 1.00 11.51 N ATOM 110 CA GLY A 9 -13.168 2.878 -1.090 1.00 43.33 C ATOM 111 C GLY A 9 -12.599 1.477 -1.320 1.00 44.42 C ATOM 112 O GLY A 9 -11.805 0.987 -0.520 1.00 11.03 O ATOM 0 H GLY A 9 -15.041 2.025 -1.486 1.00 11.51 H new ATOM 0 HA2 GLY A 9 -12.614 3.602 -1.688 1.00 43.33 H new ATOM 0 HA3 GLY A 9 -13.036 3.161 -0.046 1.00 43.33 H new ATOM 116 N PHE A 10 -13.029 0.873 -2.418 1.00 31.52 N ATOM 117 CA PHE A 10 -12.573 -0.464 -2.764 1.00 51.50 C ATOM 118 C PHE A 10 -11.045 -0.525 -2.815 1.00 71.15 C ATOM 119 O PHE A 10 -10.445 -1.510 -2.386 1.00 64.54 O ATOM 120 CB PHE A 10 -13.131 -0.781 -4.153 1.00 43.14 C ATOM 121 CG PHE A 10 -13.441 -2.263 -4.375 1.00 60.51 C ATOM 122 CD1 PHE A 10 -12.450 -3.117 -4.745 1.00 24.30 C ATOM 123 CD2 PHE A 10 -14.709 -2.726 -4.202 1.00 42.43 C ATOM 124 CE1 PHE A 10 -12.739 -4.492 -4.951 1.00 50.11 C ATOM 125 CE2 PHE A 10 -14.997 -4.100 -4.408 1.00 72.34 C ATOM 126 CZ PHE A 10 -14.005 -4.955 -4.778 1.00 61.12 C ATOM 0 H PHE A 10 -13.688 1.284 -3.080 1.00 31.52 H new ATOM 0 HA PHE A 10 -12.914 -1.179 -2.016 1.00 51.50 H new ATOM 0 HB2 PHE A 10 -14.042 -0.202 -4.308 1.00 43.14 H new ATOM 0 HB3 PHE A 10 -12.413 -0.454 -4.905 1.00 43.14 H new ATOM 0 HD1 PHE A 10 -11.444 -2.750 -4.882 1.00 24.30 H new ATOM 0 HD2 PHE A 10 -15.496 -2.048 -3.908 1.00 42.43 H new ATOM 0 HE1 PHE A 10 -11.952 -5.170 -5.245 1.00 50.11 H new ATOM 0 HE2 PHE A 10 -16.003 -4.467 -4.271 1.00 72.34 H new ATOM 0 HZ PHE A 10 -14.224 -6.001 -4.934 1.00 61.12 H new ATOM 136 N LEU A 11 -10.459 0.539 -3.343 1.00 51.44 N ATOM 137 CA LEU A 11 -9.013 0.618 -3.456 1.00 41.42 C ATOM 138 C LEU A 11 -8.414 0.923 -2.081 1.00 53.12 C ATOM 139 O LEU A 11 -7.385 0.360 -1.710 1.00 72.14 O ATOM 140 CB LEU A 11 -8.614 1.626 -4.537 1.00 54.24 C ATOM 141 CG LEU A 11 -9.335 1.490 -5.879 1.00 14.13 C ATOM 142 CD1 LEU A 11 -8.508 2.105 -7.010 1.00 35.22 C ATOM 143 CD2 LEU A 11 -9.695 0.030 -6.162 1.00 25.11 C ATOM 0 H LEU A 11 -10.960 1.354 -3.697 1.00 51.44 H new ATOM 0 HA LEU A 11 -8.604 -0.340 -3.778 1.00 41.42 H new ATOM 0 HB2 LEU A 11 -8.791 2.630 -4.152 1.00 54.24 H new ATOM 0 HB3 LEU A 11 -7.542 1.536 -4.712 1.00 54.24 H new ATOM 0 HG LEU A 11 -10.270 2.048 -5.823 1.00 14.13 H new ATOM 0 HD11 LEU A 11 -9.043 1.995 -7.953 1.00 35.22 H new ATOM 0 HD12 LEU A 11 -8.344 3.163 -6.807 1.00 35.22 H new ATOM 0 HD13 LEU A 11 -7.547 1.595 -7.077 1.00 35.22 H new ATOM 0 HD21 LEU A 11 -10.207 -0.039 -7.122 1.00 25.11 H new ATOM 0 HD22 LEU A 11 -8.785 -0.570 -6.192 1.00 25.11 H new ATOM 0 HD23 LEU A 11 -10.350 -0.343 -5.374 1.00 25.11 H new ATOM 155 N ALA A 12 -9.085 1.811 -1.362 1.00 41.51 N ATOM 156 CA ALA A 12 -8.631 2.197 -0.037 1.00 21.52 C ATOM 157 C ALA A 12 -8.358 0.939 0.790 1.00 52.51 C ATOM 158 O ALA A 12 -7.519 0.953 1.689 1.00 12.44 O ATOM 159 CB ALA A 12 -9.675 3.107 0.615 1.00 71.51 C ATOM 0 H ALA A 12 -9.939 2.274 -1.672 1.00 41.51 H new ATOM 0 HA ALA A 12 -7.700 2.760 -0.099 1.00 21.52 H new ATOM 0 HB1 ALA A 12 -9.335 3.397 1.609 1.00 71.51 H new ATOM 0 HB2 ALA A 12 -9.812 3.999 0.004 1.00 71.51 H new ATOM 0 HB3 ALA A 12 -10.622 2.574 0.697 1.00 71.51 H new ATOM 165 N ALA A 13 -9.082 -0.119 0.455 1.00 54.20 N ATOM 166 CA ALA A 13 -8.927 -1.382 1.156 1.00 31.35 C ATOM 167 C ALA A 13 -7.462 -1.821 1.091 1.00 41.15 C ATOM 168 O ALA A 13 -6.901 -2.274 2.088 1.00 43.24 O ATOM 169 CB ALA A 13 -9.872 -2.421 0.550 1.00 24.42 C ATOM 0 H ALA A 13 -9.777 -0.127 -0.292 1.00 54.20 H new ATOM 0 HA ALA A 13 -9.192 -1.272 2.207 1.00 31.35 H new ATOM 0 HB1 ALA A 13 -9.756 -3.369 1.076 1.00 24.42 H new ATOM 0 HB2 ALA A 13 -10.902 -2.076 0.646 1.00 24.42 H new ATOM 0 HB3 ALA A 13 -9.633 -2.559 -0.504 1.00 24.42 H new ATOM 175 N GLY A 14 -6.884 -1.671 -0.092 1.00 44.20 N ATOM 176 CA GLY A 14 -5.496 -2.045 -0.299 1.00 70.10 C ATOM 177 C GLY A 14 -4.553 -1.061 0.397 1.00 33.33 C ATOM 178 O GLY A 14 -3.534 -1.463 0.958 1.00 24.02 O ATOM 0 H GLY A 14 -7.352 -1.295 -0.917 1.00 44.20 H new ATOM 0 HA2 GLY A 14 -5.326 -3.051 0.085 1.00 70.10 H new ATOM 0 HA3 GLY A 14 -5.278 -2.070 -1.367 1.00 70.10 H new ATOM 182 N SER A 15 -4.926 0.208 0.338 1.00 62.24 N ATOM 183 CA SER A 15 -4.127 1.253 0.956 1.00 51.14 C ATOM 184 C SER A 15 -4.433 1.329 2.453 1.00 44.14 C ATOM 185 O SER A 15 -3.931 2.211 3.148 1.00 61.14 O ATOM 186 CB SER A 15 -4.381 2.607 0.293 1.00 10.14 C ATOM 187 OG SER A 15 -3.893 3.689 1.081 1.00 63.33 O ATOM 0 H SER A 15 -5.771 0.537 -0.128 1.00 62.24 H new ATOM 0 HA SER A 15 -3.075 1.004 0.819 1.00 51.14 H new ATOM 0 HB2 SER A 15 -3.902 2.627 -0.686 1.00 10.14 H new ATOM 0 HB3 SER A 15 -5.451 2.734 0.127 1.00 10.14 H new ATOM 0 HG SER A 15 -3.429 3.337 1.869 1.00 63.33 H new ATOM 193 N LYS A 16 -5.255 0.394 2.905 1.00 63.13 N ATOM 194 CA LYS A 16 -5.634 0.345 4.307 1.00 64.04 C ATOM 195 C LYS A 16 -4.372 0.305 5.171 1.00 61.35 C ATOM 196 O LYS A 16 -4.416 0.634 6.356 1.00 23.21 O ATOM 197 CB LYS A 16 -6.592 -0.820 4.563 1.00 15.41 C ATOM 198 CG LYS A 16 -5.839 -2.152 4.597 1.00 11.43 C ATOM 199 CD LYS A 16 -5.486 -2.546 6.033 1.00 42.44 C ATOM 200 CE LYS A 16 -6.388 -3.677 6.529 1.00 51.52 C ATOM 201 NZ LYS A 16 -7.790 -3.438 6.121 1.00 21.23 N ATOM 0 H LYS A 16 -5.669 -0.336 2.325 1.00 63.13 H new ATOM 0 HA LYS A 16 -6.183 1.245 4.585 1.00 64.04 H new ATOM 0 HB2 LYS A 16 -7.111 -0.667 5.509 1.00 15.41 H new ATOM 0 HB3 LYS A 16 -7.353 -0.848 3.783 1.00 15.41 H new ATOM 0 HG2 LYS A 16 -6.451 -2.931 4.142 1.00 11.43 H new ATOM 0 HG3 LYS A 16 -4.928 -2.074 4.003 1.00 11.43 H new ATOM 0 HD2 LYS A 16 -4.443 -2.860 6.082 1.00 42.44 H new ATOM 0 HD3 LYS A 16 -5.589 -1.680 6.687 1.00 42.44 H new ATOM 0 HE2 LYS A 16 -6.043 -4.629 6.126 1.00 51.52 H new ATOM 0 HE3 LYS A 16 -6.326 -3.750 7.615 1.00 51.52 H new ATOM 0 HZ1 LYS A 16 -8.431 -3.915 6.786 1.00 21.23 H new ATOM 0 HZ2 LYS A 16 -7.984 -2.416 6.126 1.00 21.23 H new ATOM 0 HZ3 LYS A 16 -7.942 -3.815 5.164 1.00 21.23 H new