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 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= -0.373 (180deg=-0.562) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.722 0.356 -2.825 1.00 22.33 N ATOM 72 CA LEU A 7 -16.562 0.132 -3.671 1.00 23.03 C ATOM 73 C LEU A 7 -15.545 1.252 -3.441 1.00 34.40 C ATOM 74 O LEU A 7 -14.362 1.091 -3.737 1.00 41.31 O ATOM 75 CB LEU A 7 -16.988 -0.023 -5.132 1.00 54.43 C ATOM 76 CG LEU A 7 -16.017 -0.788 -6.035 1.00 35.13 C ATOM 77 CD1 LEU A 7 -16.774 -1.637 -7.058 1.00 75.13 C ATOM 78 CD2 LEU A 7 -15.023 0.164 -6.703 1.00 32.33 C ATOM 0 HA LEU A 7 -16.070 -0.804 -3.406 1.00 23.03 H new ATOM 0 HB2 LEU A 7 -17.953 -0.530 -5.157 1.00 54.43 H new ATOM 0 HB3 LEU A 7 -17.139 0.971 -5.553 1.00 54.43 H new ATOM 0 HG LEU A 7 -15.439 -1.472 -5.413 1.00 35.13 H new ATOM 0 HD11 LEU A 7 -16.061 -2.170 -7.687 1.00 75.13 H new ATOM 0 HD12 LEU A 7 -17.407 -2.356 -6.537 1.00 75.13 H new ATOM 0 HD13 LEU A 7 -17.394 -0.991 -7.680 1.00 75.13 H new ATOM 0 HD21 LEU A 7 -14.345 -0.405 -7.339 1.00 32.33 H new ATOM 0 HD22 LEU A 7 -15.565 0.890 -7.309 1.00 32.33 H new ATOM 0 HD23 LEU A 7 -14.450 0.687 -5.938 1.00 32.33 H new ATOM 90 N LEU A 8 -16.044 2.362 -2.918 1.00 43.32 N ATOM 91 CA LEU A 8 -15.192 3.508 -2.645 1.00 33.53 C ATOM 92 C LEU A 8 -14.205 3.152 -1.533 1.00 64.54 C ATOM 93 O LEU A 8 -13.186 3.820 -1.365 1.00 10.33 O ATOM 94 CB LEU A 8 -16.041 4.744 -2.342 1.00 1.45 C ATOM 95 CG LEU A 8 -16.340 5.661 -3.531 1.00 71.43 C ATOM 96 CD1 LEU A 8 -15.068 6.353 -4.023 1.00 61.31 C ATOM 97 CD2 LEU A 8 -17.045 4.892 -4.651 1.00 51.41 C ATOM 0 H LEU A 8 -17.026 2.493 -2.676 1.00 43.32 H new ATOM 0 HA LEU A 8 -14.601 3.762 -3.525 1.00 33.53 H new ATOM 0 HB2 LEU A 8 -16.988 4.414 -1.916 1.00 1.45 H new ATOM 0 HB3 LEU A 8 -15.534 5.330 -1.575 1.00 1.45 H new ATOM 0 HG LEU A 8 -17.022 6.443 -3.197 1.00 71.43 H new ATOM 0 HD11 LEU A 8 -15.308 6.998 -4.868 1.00 61.31 H new ATOM 0 HD12 LEU A 8 -14.645 6.953 -3.217 1.00 61.31 H new ATOM 0 HD13 LEU A 8 -14.343 5.602 -4.335 1.00 61.31 H new ATOM 0 HD21 LEU A 8 -17.246 5.566 -5.484 1.00 51.41 H new ATOM 0 HD22 LEU A 8 -16.406 4.076 -4.990 1.00 51.41 H new ATOM 0 HD23 LEU A 8 -17.985 4.486 -4.278 1.00 51.41 H new ATOM 109 N GLY A 9 -14.542 2.100 -0.800 1.00 31.25 N ATOM 110 CA GLY A 9 -13.697 1.648 0.292 1.00 62.55 C ATOM 111 C GLY A 9 -12.879 0.422 -0.119 1.00 71.01 C ATOM 112 O GLY A 9 -12.149 -0.143 0.694 1.00 21.34 O ATOM 0 H GLY A 9 -15.388 1.548 -0.941 1.00 31.25 H new ATOM 0 HA2 GLY A 9 -13.026 2.452 0.595 1.00 62.55 H new ATOM 0 HA3 GLY A 9 -14.314 1.405 1.157 1.00 62.55 H new ATOM 116 N PHE A 10 -13.028 0.047 -1.381 1.00 23.41 N ATOM 117 CA PHE A 10 -12.312 -1.102 -1.910 1.00 31.11 C ATOM 118 C PHE A 10 -10.833 -0.774 -2.123 1.00 73.14 C ATOM 119 O PHE A 10 -9.959 -1.516 -1.677 1.00 64.24 O ATOM 120 CB PHE A 10 -12.947 -1.442 -3.260 1.00 3.34 C ATOM 121 CG PHE A 10 -12.995 -2.940 -3.566 1.00 12.42 C ATOM 122 CD1 PHE A 10 -11.842 -3.659 -3.625 1.00 12.31 C ATOM 123 CD2 PHE A 10 -14.190 -3.553 -3.778 1.00 1.24 C ATOM 124 CE1 PHE A 10 -11.887 -5.049 -3.909 1.00 53.42 C ATOM 125 CE2 PHE A 10 -14.235 -4.943 -4.062 1.00 1.31 C ATOM 126 CZ PHE A 10 -13.082 -5.662 -4.121 1.00 40.20 C ATOM 0 H PHE A 10 -13.634 0.518 -2.053 1.00 23.41 H new ATOM 0 HA PHE A 10 -12.375 -1.935 -1.210 1.00 31.11 H new ATOM 0 HB2 PHE A 10 -13.962 -1.044 -3.283 1.00 3.34 H new ATOM 0 HB3 PHE A 10 -12.389 -0.938 -4.049 1.00 3.34 H new ATOM 0 HD1 PHE A 10 -10.893 -3.173 -3.456 1.00 12.31 H new ATOM 0 HD2 PHE A 10 -15.105 -2.982 -3.730 1.00 1.24 H new ATOM 0 HE1 PHE A 10 -10.972 -5.620 -3.957 1.00 53.42 H new ATOM 0 HE2 PHE A 10 -15.184 -5.429 -4.231 1.00 1.31 H new ATOM 0 HZ PHE A 10 -13.116 -6.720 -4.336 1.00 40.20 H new ATOM 136 N LEU A 11 -10.598 0.337 -2.806 1.00 52.12 N ATOM 137 CA LEU A 11 -9.239 0.771 -3.083 1.00 73.54 C ATOM 138 C LEU A 11 -8.579 1.230 -1.782 1.00 70.40 C ATOM 139 O LEU A 11 -7.415 0.925 -1.531 1.00 42.22 O ATOM 140 CB LEU A 11 -9.231 1.831 -4.186 1.00 2.35 C ATOM 141 CG LEU A 11 -9.706 1.371 -5.564 1.00 74.03 C ATOM 142 CD1 LEU A 11 -8.904 2.049 -6.677 1.00 43.24 C ATOM 143 CD2 LEU A 11 -9.664 -0.155 -5.677 1.00 22.52 C ATOM 0 H LEU A 11 -11.325 0.949 -3.176 1.00 52.12 H new ATOM 0 HA LEU A 11 -8.644 -0.058 -3.465 1.00 73.54 H new ATOM 0 HB2 LEU A 11 -9.859 2.663 -3.867 1.00 2.35 H new ATOM 0 HB3 LEU A 11 -8.216 2.217 -4.284 1.00 2.35 H new ATOM 0 HG LEU A 11 -10.745 1.676 -5.685 1.00 74.03 H new ATOM 0 HD11 LEU A 11 -9.263 1.703 -7.646 1.00 43.24 H new ATOM 0 HD12 LEU A 11 -9.028 3.130 -6.608 1.00 43.24 H new ATOM 0 HD13 LEU A 11 -7.849 1.797 -6.570 1.00 43.24 H new ATOM 0 HD21 LEU A 11 -10.007 -0.456 -6.667 1.00 22.52 H new ATOM 0 HD22 LEU A 11 -8.642 -0.503 -5.525 1.00 22.52 H new ATOM 0 HD23 LEU A 11 -10.313 -0.594 -4.919 1.00 22.52 H new ATOM 155 N ALA A 12 -9.352 1.957 -0.989 1.00 22.33 N ATOM 156 CA ALA A 12 -8.857 2.462 0.281 1.00 72.21 C ATOM 157 C ALA A 12 -8.297 1.300 1.104 1.00 52.02 C ATOM 158 O ALA A 12 -7.389 1.488 1.911 1.00 44.44 O ATOM 159 CB ALA A 12 -9.980 3.204 1.008 1.00 2.23 C ATOM 0 H ALA A 12 -10.317 2.209 -1.201 1.00 22.33 H new ATOM 0 HA ALA A 12 -8.047 3.173 0.122 1.00 72.21 H new ATOM 0 HB1 ALA A 12 -9.609 3.583 1.960 1.00 2.23 H new ATOM 0 HB2 ALA A 12 -10.322 4.038 0.395 1.00 2.23 H new ATOM 0 HB3 ALA A 12 -10.810 2.521 1.188 1.00 2.23 H new ATOM 165 N ALA A 13 -8.862 0.125 0.869 1.00 23.50 N ATOM 166 CA ALA A 13 -8.431 -1.068 1.579 1.00 23.04 C ATOM 167 C ALA A 13 -7.028 -1.455 1.111 1.00 12.52 C ATOM 168 O ALA A 13 -6.171 -1.799 1.923 1.00 70.25 O ATOM 169 CB ALA A 13 -9.449 -2.188 1.359 1.00 64.33 C ATOM 0 H ALA A 13 -9.614 -0.027 0.197 1.00 23.50 H new ATOM 0 HA ALA A 13 -8.380 -0.880 2.651 1.00 23.04 H new ATOM 0 HB1 ALA A 13 -9.126 -3.083 1.891 1.00 64.33 H new ATOM 0 HB2 ALA A 13 -10.423 -1.874 1.735 1.00 64.33 H new ATOM 0 HB3 ALA A 13 -9.525 -2.407 0.294 1.00 64.33 H new ATOM 175 N GLY A 14 -6.834 -1.385 -0.199 1.00 24.05 N ATOM 176 CA GLY A 14 -5.548 -1.723 -0.785 1.00 23.51 C ATOM 177 C GLY A 14 -4.499 -0.659 -0.457 1.00 60.25 C ATOM 178 O GLY A 14 -3.321 -0.974 -0.293 1.00 11.10 O ATOM 0 H GLY A 14 -7.546 -1.099 -0.871 1.00 24.05 H new ATOM 0 HA2 GLY A 14 -5.217 -2.692 -0.411 1.00 23.51 H new ATOM 0 HA3 GLY A 14 -5.650 -1.817 -1.866 1.00 23.51 H new ATOM 182 N SER A 15 -4.964 0.578 -0.370 1.00 62.22 N ATOM 183 CA SER A 15 -4.080 1.690 -0.064 1.00 43.10 C ATOM 184 C SER A 15 -3.408 1.467 1.292 1.00 41.13 C ATOM 185 O SER A 15 -2.357 2.041 1.571 1.00 34.02 O ATOM 186 CB SER A 15 -4.842 3.016 -0.066 1.00 34.43 C ATOM 187 OG SER A 15 -3.994 4.119 -0.375 1.00 30.14 O ATOM 0 H SER A 15 -5.942 0.835 -0.506 1.00 62.22 H new ATOM 0 HA SER A 15 -3.314 1.740 -0.838 1.00 43.10 H new ATOM 0 HB2 SER A 15 -5.653 2.967 -0.793 1.00 34.43 H new ATOM 0 HB3 SER A 15 -5.299 3.173 0.911 1.00 34.43 H new ATOM 0 HG SER A 15 -4.518 4.947 -0.368 1.00 30.14 H new ATOM 193 N LYS A 16 -4.043 0.630 2.101 1.00 23.04 N ATOM 194 CA LYS A 16 -3.520 0.324 3.421 1.00 50.41 C ATOM 195 C LYS A 16 -2.074 -0.162 3.292 1.00 30.20 C ATOM 196 O LYS A 16 -1.183 0.342 3.973 1.00 44.34 O ATOM 197 CB LYS A 16 -4.437 -0.662 4.146 1.00 64.33 C ATOM 198 CG LYS A 16 -5.810 -0.040 4.409 1.00 65.21 C ATOM 199 CD LYS A 16 -5.799 0.792 5.693 1.00 42.14 C ATOM 200 CE LYS A 16 -6.414 2.173 5.458 1.00 62.42 C ATOM 201 NZ LYS A 16 -5.617 2.934 4.472 1.00 22.52 N ATOM 0 H LYS A 16 -4.915 0.155 1.867 1.00 23.04 H new ATOM 0 HA LYS A 16 -3.502 1.221 4.040 1.00 50.41 H new ATOM 0 HB2 LYS A 16 -4.552 -1.566 3.547 1.00 64.33 H new ATOM 0 HB3 LYS A 16 -3.982 -0.961 5.090 1.00 64.33 H new ATOM 0 HG2 LYS A 16 -6.095 0.590 3.566 1.00 65.21 H new ATOM 0 HG3 LYS A 16 -6.560 -0.827 4.488 1.00 65.21 H new ATOM 0 HD2 LYS A 16 -6.354 0.271 6.473 1.00 42.14 H new ATOM 0 HD3 LYS A 16 -4.775 0.902 6.050 1.00 42.14 H new ATOM 0 HE2 LYS A 16 -7.438 2.065 5.101 1.00 62.42 H new ATOM 0 HE3 LYS A 16 -6.460 2.722 6.399 1.00 62.42 H new ATOM 0 HZ1 LYS A 16 -5.944 3.921 4.449 1.00 22.52 H new ATOM 0 HZ2 LYS A 16 -4.613 2.908 4.743 1.00 22.52 H new ATOM 0 HZ3 LYS A 16 -5.733 2.509 3.530 1.00 22.52 H new