USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.274 0.094 -3.143 1.00 53.45 N ATOM 72 CA LEU A 7 -16.044 -0.024 -3.908 1.00 41.24 C ATOM 73 C LEU A 7 -15.083 1.094 -3.495 1.00 21.31 C ATOM 74 O LEU A 7 -13.867 0.921 -3.542 1.00 11.45 O ATOM 75 CB LEU A 7 -16.344 -0.054 -5.407 1.00 20.12 C ATOM 76 CG LEU A 7 -16.394 -1.439 -6.054 1.00 51.45 C ATOM 77 CD1 LEU A 7 -17.279 -1.431 -7.301 1.00 1.25 C ATOM 78 CD2 LEU A 7 -14.984 -1.954 -6.355 1.00 33.05 C ATOM 0 HA LEU A 7 -15.549 -0.970 -3.688 1.00 41.24 H new ATOM 0 HB2 LEU A 7 -17.302 0.438 -5.575 1.00 20.12 H new ATOM 0 HB3 LEU A 7 -15.586 0.538 -5.921 1.00 20.12 H new ATOM 0 HG LEU A 7 -16.846 -2.131 -5.344 1.00 51.45 H new ATOM 0 HD11 LEU A 7 -17.297 -2.428 -7.741 1.00 1.25 H new ATOM 0 HD12 LEU A 7 -18.292 -1.138 -7.026 1.00 1.25 H new ATOM 0 HD13 LEU A 7 -16.880 -0.722 -8.026 1.00 1.25 H new ATOM 0 HD21 LEU A 7 -15.047 -2.940 -6.815 1.00 33.05 H new ATOM 0 HD22 LEU A 7 -14.484 -1.267 -7.038 1.00 33.05 H new ATOM 0 HD23 LEU A 7 -14.416 -2.022 -5.427 1.00 33.05 H new ATOM 90 N LEU A 8 -15.668 2.215 -3.098 1.00 42.41 N ATOM 91 CA LEU A 8 -14.879 3.362 -2.678 1.00 75.23 C ATOM 92 C LEU A 8 -14.040 2.978 -1.458 1.00 32.32 C ATOM 93 O LEU A 8 -12.969 3.541 -1.234 1.00 13.15 O ATOM 94 CB LEU A 8 -15.781 4.576 -2.447 1.00 2.30 C ATOM 95 CG LEU A 8 -15.562 5.762 -3.388 1.00 24.22 C ATOM 96 CD1 LEU A 8 -14.170 6.366 -3.194 1.00 41.11 C ATOM 97 CD2 LEU A 8 -15.817 5.363 -4.842 1.00 53.14 C ATOM 0 H LEU A 8 -16.678 2.354 -3.058 1.00 42.41 H new ATOM 0 HA LEU A 8 -14.183 3.656 -3.464 1.00 75.23 H new ATOM 0 HB2 LEU A 8 -16.819 4.255 -2.535 1.00 2.30 H new ATOM 0 HB3 LEU A 8 -15.639 4.920 -1.422 1.00 2.30 H new ATOM 0 HG LEU A 8 -16.286 6.536 -3.136 1.00 24.22 H new ATOM 0 HD11 LEU A 8 -14.040 7.207 -3.875 1.00 41.11 H new ATOM 0 HD12 LEU A 8 -14.063 6.712 -2.166 1.00 41.11 H new ATOM 0 HD13 LEU A 8 -13.413 5.610 -3.403 1.00 41.11 H new ATOM 0 HD21 LEU A 8 -15.654 6.225 -5.490 1.00 53.14 H new ATOM 0 HD22 LEU A 8 -15.134 4.562 -5.125 1.00 53.14 H new ATOM 0 HD23 LEU A 8 -16.845 5.017 -4.949 1.00 53.14 H new ATOM 109 N GLY A 9 -14.557 2.021 -0.700 1.00 30.01 N ATOM 110 CA GLY A 9 -13.869 1.556 0.491 1.00 71.34 C ATOM 111 C GLY A 9 -12.908 0.413 0.158 1.00 10.31 C ATOM 112 O GLY A 9 -11.947 0.172 0.887 1.00 0.32 O ATOM 0 H GLY A 9 -15.445 1.555 -0.889 1.00 30.01 H new ATOM 0 HA2 GLY A 9 -13.317 2.381 0.942 1.00 71.34 H new ATOM 0 HA3 GLY A 9 -14.598 1.220 1.228 1.00 71.34 H new ATOM 116 N PHE A 10 -13.200 -0.261 -0.945 1.00 13.14 N ATOM 117 CA PHE A 10 -12.373 -1.372 -1.383 1.00 14.45 C ATOM 118 C PHE A 10 -10.957 -0.902 -1.724 1.00 63.12 C ATOM 119 O PHE A 10 -9.979 -1.552 -1.360 1.00 51.12 O ATOM 120 CB PHE A 10 -13.024 -1.943 -2.645 1.00 12.24 C ATOM 121 CG PHE A 10 -12.705 -3.418 -2.897 1.00 40.11 C ATOM 122 CD1 PHE A 10 -11.414 -3.819 -3.041 1.00 42.32 C ATOM 123 CD2 PHE A 10 -13.713 -4.328 -2.978 1.00 72.33 C ATOM 124 CE1 PHE A 10 -11.117 -5.188 -3.275 1.00 21.44 C ATOM 125 CE2 PHE A 10 -13.416 -5.697 -3.211 1.00 13.03 C ATOM 126 CZ PHE A 10 -12.125 -6.098 -3.355 1.00 11.22 C ATOM 0 H PHE A 10 -13.998 -0.059 -1.548 1.00 13.14 H new ATOM 0 HA PHE A 10 -12.299 -2.116 -0.589 1.00 14.45 H new ATOM 0 HB2 PHE A 10 -14.105 -1.823 -2.570 1.00 12.24 H new ATOM 0 HB3 PHE A 10 -12.698 -1.359 -3.506 1.00 12.24 H new ATOM 0 HD1 PHE A 10 -10.614 -3.096 -2.977 1.00 42.32 H new ATOM 0 HD2 PHE A 10 -14.739 -4.009 -2.865 1.00 72.33 H new ATOM 0 HE1 PHE A 10 -10.091 -5.506 -3.389 1.00 21.44 H new ATOM 0 HE2 PHE A 10 -14.216 -6.420 -3.274 1.00 13.03 H new ATOM 0 HZ PHE A 10 -11.900 -7.139 -3.533 1.00 11.22 H new ATOM 136 N LEU A 11 -10.893 0.225 -2.419 1.00 60.00 N ATOM 137 CA LEU A 11 -9.614 0.790 -2.812 1.00 71.14 C ATOM 138 C LEU A 11 -8.918 1.372 -1.580 1.00 20.11 C ATOM 139 O LEU A 11 -7.735 1.122 -1.354 1.00 53.11 O ATOM 140 CB LEU A 11 -9.800 1.798 -3.947 1.00 4.43 C ATOM 141 CG LEU A 11 -9.704 1.236 -5.367 1.00 33.31 C ATOM 142 CD1 LEU A 11 -8.247 0.997 -5.765 1.00 0.04 C ATOM 143 CD2 LEU A 11 -10.553 -0.029 -5.514 1.00 24.22 C ATOM 0 H LEU A 11 -11.707 0.762 -2.720 1.00 60.00 H new ATOM 0 HA LEU A 11 -8.961 0.014 -3.210 1.00 71.14 H new ATOM 0 HB2 LEU A 11 -10.775 2.271 -3.830 1.00 4.43 H new ATOM 0 HB3 LEU A 11 -9.051 2.582 -3.836 1.00 4.43 H new ATOM 0 HG LEU A 11 -10.108 1.978 -6.056 1.00 33.31 H new ATOM 0 HD11 LEU A 11 -8.207 0.598 -6.778 1.00 0.04 H new ATOM 0 HD12 LEU A 11 -7.700 1.939 -5.725 1.00 0.04 H new ATOM 0 HD13 LEU A 11 -7.794 0.284 -5.076 1.00 0.04 H new ATOM 0 HD21 LEU A 11 -10.467 -0.408 -6.532 1.00 24.22 H new ATOM 0 HD22 LEU A 11 -10.201 -0.787 -4.814 1.00 24.22 H new ATOM 0 HD23 LEU A 11 -11.596 0.206 -5.301 1.00 24.22 H new ATOM 155 N ALA A 12 -9.682 2.137 -0.815 1.00 45.34 N ATOM 156 CA ALA A 12 -9.153 2.757 0.389 1.00 21.33 C ATOM 157 C ALA A 12 -8.446 1.696 1.235 1.00 13.33 C ATOM 158 O ALA A 12 -7.517 2.008 1.979 1.00 21.34 O ATOM 159 CB ALA A 12 -10.288 3.447 1.149 1.00 33.31 C ATOM 0 H ALA A 12 -10.663 2.342 -1.005 1.00 45.34 H new ATOM 0 HA ALA A 12 -8.418 3.521 0.136 1.00 21.33 H new ATOM 0 HB1 ALA A 12 -9.892 3.912 2.052 1.00 33.31 H new ATOM 0 HB2 ALA A 12 -10.738 4.211 0.515 1.00 33.31 H new ATOM 0 HB3 ALA A 12 -11.044 2.710 1.422 1.00 33.31 H new ATOM 165 N ALA A 13 -8.911 0.464 1.093 1.00 31.43 N ATOM 166 CA ALA A 13 -8.335 -0.644 1.834 1.00 13.12 C ATOM 167 C ALA A 13 -7.086 -1.144 1.106 1.00 50.03 C ATOM 168 O ALA A 13 -6.064 -1.415 1.736 1.00 14.51 O ATOM 169 CB ALA A 13 -9.386 -1.743 2.011 1.00 13.43 C ATOM 0 H ALA A 13 -9.681 0.209 0.475 1.00 31.43 H new ATOM 0 HA ALA A 13 -8.030 -0.322 2.830 1.00 13.12 H new ATOM 0 HB1 ALA A 13 -8.953 -2.574 2.567 1.00 13.43 H new ATOM 0 HB2 ALA A 13 -10.240 -1.345 2.559 1.00 13.43 H new ATOM 0 HB3 ALA A 13 -9.715 -2.093 1.032 1.00 13.43 H new ATOM 175 N GLY A 14 -7.208 -1.251 -0.208 1.00 22.23 N ATOM 176 CA GLY A 14 -6.101 -1.714 -1.028 1.00 22.33 C ATOM 177 C GLY A 14 -4.883 -0.804 -0.866 1.00 12.51 C ATOM 178 O GLY A 14 -3.745 -1.271 -0.909 1.00 51.23 O ATOM 0 H GLY A 14 -8.057 -1.025 -0.726 1.00 22.23 H new ATOM 0 HA2 GLY A 14 -5.838 -2.734 -0.748 1.00 22.33 H new ATOM 0 HA3 GLY A 14 -6.404 -1.739 -2.075 1.00 22.33 H new ATOM 182 N SER A 15 -5.160 0.478 -0.685 1.00 22.11 N ATOM 183 CA SER A 15 -4.100 1.458 -0.517 1.00 64.43 C ATOM 184 C SER A 15 -3.231 1.086 0.686 1.00 11.21 C ATOM 185 O SER A 15 -2.114 1.583 0.826 1.00 2.20 O ATOM 186 CB SER A 15 -4.674 2.866 -0.342 1.00 55.31 C ATOM 187 OG SER A 15 -5.011 3.464 -1.591 1.00 72.04 O ATOM 0 H SER A 15 -6.104 0.862 -0.651 1.00 22.11 H new ATOM 0 HA SER A 15 -3.485 1.455 -1.417 1.00 64.43 H new ATOM 0 HB2 SER A 15 -5.562 2.820 0.289 1.00 55.31 H new ATOM 0 HB3 SER A 15 -3.947 3.492 0.175 1.00 55.31 H new ATOM 0 HG SER A 15 -5.375 4.361 -1.437 1.00 72.04 H new ATOM 193 N LYS A 16 -3.775 0.215 1.522 1.00 63.23 N ATOM 194 CA LYS A 16 -3.062 -0.230 2.708 1.00 4.12 C ATOM 195 C LYS A 16 -1.918 -1.156 2.294 1.00 34.11 C ATOM 196 O LYS A 16 -0.771 -0.947 2.686 1.00 73.32 O ATOM 197 CB LYS A 16 -4.031 -0.859 3.711 1.00 41.11 C ATOM 198 CG LYS A 16 -5.135 0.127 4.101 1.00 41.21 C ATOM 199 CD LYS A 16 -5.227 0.273 5.621 1.00 41.01 C ATOM 200 CE LYS A 16 -6.627 0.718 6.045 1.00 34.21 C ATOM 201 NZ LYS A 16 -6.588 2.086 6.608 1.00 20.14 N ATOM 0 H LYS A 16 -4.701 -0.195 1.402 1.00 63.23 H new ATOM 0 HA LYS A 16 -2.613 0.619 3.223 1.00 4.12 H new ATOM 0 HB2 LYS A 16 -4.476 -1.756 3.279 1.00 41.11 H new ATOM 0 HB3 LYS A 16 -3.486 -1.171 4.602 1.00 41.11 H new ATOM 0 HG2 LYS A 16 -4.935 1.099 3.650 1.00 41.21 H new ATOM 0 HG3 LYS A 16 -6.091 -0.217 3.706 1.00 41.21 H new ATOM 0 HD2 LYS A 16 -4.984 -0.677 6.097 1.00 41.01 H new ATOM 0 HD3 LYS A 16 -4.491 0.999 5.965 1.00 41.01 H new ATOM 0 HE2 LYS A 16 -7.299 0.690 5.187 1.00 34.21 H new ATOM 0 HE3 LYS A 16 -7.027 0.025 6.785 1.00 34.21 H new ATOM 0 HZ1 LYS A 16 -7.547 2.372 6.891 1.00 20.14 H new ATOM 0 HZ2 LYS A 16 -5.963 2.102 7.439 1.00 20.14 H new ATOM 0 HZ3 LYS A 16 -6.227 2.747 5.890 1.00 20.14 H new