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 -34:sc= 1.02 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.364 -0.093 -2.173 1.00 64.51 N ATOM 72 CA LEU A 7 -16.928 0.305 -3.499 1.00 11.23 C ATOM 73 C LEU A 7 -16.327 1.711 -3.434 1.00 45.12 C ATOM 74 O LEU A 7 -15.422 2.041 -4.199 1.00 33.41 O ATOM 75 CB LEU A 7 -18.076 0.173 -4.504 1.00 43.52 C ATOM 76 CG LEU A 7 -18.776 1.475 -4.895 1.00 33.55 C ATOM 77 CD1 LEU A 7 -18.211 2.030 -6.204 1.00 31.54 C ATOM 78 CD2 LEU A 7 -20.293 1.282 -4.962 1.00 0.23 C ATOM 0 HA LEU A 7 -16.143 -0.362 -3.857 1.00 11.23 H new ATOM 0 HB2 LEU A 7 -17.688 -0.294 -5.409 1.00 43.52 H new ATOM 0 HB3 LEU A 7 -18.820 -0.506 -4.088 1.00 43.52 H new ATOM 0 HG LEU A 7 -18.579 2.215 -4.120 1.00 33.55 H new ATOM 0 HD11 LEU A 7 -18.726 2.956 -6.459 1.00 31.54 H new ATOM 0 HD12 LEU A 7 -17.146 2.228 -6.085 1.00 31.54 H new ATOM 0 HD13 LEU A 7 -18.358 1.302 -7.001 1.00 31.54 H new ATOM 0 HD21 LEU A 7 -20.767 2.223 -5.242 1.00 0.23 H new ATOM 0 HD22 LEU A 7 -20.530 0.521 -5.705 1.00 0.23 H new ATOM 0 HD23 LEU A 7 -20.663 0.965 -3.987 1.00 0.23 H new ATOM 90 N LEU A 8 -16.856 2.503 -2.512 1.00 51.21 N ATOM 91 CA LEU A 8 -16.383 3.866 -2.336 1.00 61.25 C ATOM 92 C LEU A 8 -15.005 3.842 -1.673 1.00 41.34 C ATOM 93 O LEU A 8 -14.346 4.875 -1.563 1.00 51.33 O ATOM 94 CB LEU A 8 -17.418 4.697 -1.574 1.00 14.43 C ATOM 95 CG LEU A 8 -18.152 5.763 -2.389 1.00 63.22 C ATOM 96 CD1 LEU A 8 -17.227 6.937 -2.716 1.00 23.02 C ATOM 97 CD2 LEU A 8 -18.776 5.158 -3.648 1.00 61.51 C ATOM 0 H LEU A 8 -17.607 2.227 -1.879 1.00 51.21 H new ATOM 0 HA LEU A 8 -16.263 4.356 -3.302 1.00 61.25 H new ATOM 0 HB2 LEU A 8 -18.158 4.019 -1.149 1.00 14.43 H new ATOM 0 HB3 LEU A 8 -16.918 5.187 -0.738 1.00 14.43 H new ATOM 0 HG LEU A 8 -18.968 6.155 -1.782 1.00 63.22 H new ATOM 0 HD11 LEU A 8 -17.774 7.680 -3.296 1.00 23.02 H new ATOM 0 HD12 LEU A 8 -16.871 7.389 -1.790 1.00 23.02 H new ATOM 0 HD13 LEU A 8 -16.376 6.579 -3.295 1.00 23.02 H new ATOM 0 HD21 LEU A 8 -19.292 5.937 -4.209 1.00 61.51 H new ATOM 0 HD22 LEU A 8 -17.993 4.722 -4.268 1.00 61.51 H new ATOM 0 HD23 LEU A 8 -19.488 4.383 -3.365 1.00 61.51 H new ATOM 109 N GLY A 9 -14.609 2.650 -1.247 1.00 42.41 N ATOM 110 CA GLY A 9 -13.320 2.478 -0.598 1.00 63.43 C ATOM 111 C GLY A 9 -12.679 1.148 -0.997 1.00 44.22 C ATOM 112 O GLY A 9 -11.961 0.538 -0.205 1.00 32.41 O ATOM 0 H GLY A 9 -15.158 1.795 -1.339 1.00 42.41 H new ATOM 0 HA2 GLY A 9 -12.659 3.301 -0.871 1.00 63.43 H new ATOM 0 HA3 GLY A 9 -13.446 2.515 0.484 1.00 63.43 H new ATOM 116 N PHE A 10 -12.960 0.736 -2.225 1.00 3.41 N ATOM 117 CA PHE A 10 -12.419 -0.510 -2.738 1.00 74.34 C ATOM 118 C PHE A 10 -10.898 -0.428 -2.885 1.00 73.51 C ATOM 119 O PHE A 10 -10.188 -1.378 -2.560 1.00 52.43 O ATOM 120 CB PHE A 10 -13.042 -0.733 -4.118 1.00 51.02 C ATOM 121 CG PHE A 10 -12.683 -2.078 -4.753 1.00 65.15 C ATOM 122 CD1 PHE A 10 -13.072 -3.237 -4.156 1.00 44.24 C ATOM 123 CD2 PHE A 10 -11.977 -2.115 -5.914 1.00 11.43 C ATOM 124 CE1 PHE A 10 -12.738 -4.485 -4.744 1.00 35.31 C ATOM 125 CE2 PHE A 10 -11.643 -3.363 -6.503 1.00 60.11 C ATOM 126 CZ PHE A 10 -12.032 -4.522 -5.906 1.00 50.20 C ATOM 0 H PHE A 10 -13.556 1.244 -2.879 1.00 3.41 H new ATOM 0 HA PHE A 10 -12.647 -1.326 -2.052 1.00 74.34 H new ATOM 0 HB2 PHE A 10 -14.126 -0.662 -4.032 1.00 51.02 H new ATOM 0 HB3 PHE A 10 -12.722 0.068 -4.784 1.00 51.02 H new ATOM 0 HD1 PHE A 10 -13.635 -3.207 -3.235 1.00 44.24 H new ATOM 0 HD2 PHE A 10 -11.670 -1.195 -6.389 1.00 11.43 H new ATOM 0 HE1 PHE A 10 -13.044 -5.405 -4.269 1.00 35.31 H new ATOM 0 HE2 PHE A 10 -11.080 -3.392 -7.424 1.00 60.11 H new ATOM 0 HZ PHE A 10 -11.780 -5.472 -6.355 1.00 50.20 H new ATOM 136 N LEU A 11 -10.443 0.715 -3.377 1.00 64.43 N ATOM 137 CA LEU A 11 -9.021 0.933 -3.572 1.00 44.24 C ATOM 138 C LEU A 11 -8.366 1.233 -2.221 1.00 52.51 C ATOM 139 O LEU A 11 -7.295 0.710 -1.916 1.00 33.04 O ATOM 140 CB LEU A 11 -8.783 2.016 -4.625 1.00 20.05 C ATOM 141 CG LEU A 11 -9.411 1.765 -5.998 1.00 4.44 C ATOM 142 CD1 LEU A 11 -9.291 0.293 -6.394 1.00 73.44 C ATOM 143 CD2 LEU A 11 -10.860 2.254 -6.036 1.00 50.22 C ATOM 0 H LEU A 11 -11.035 1.500 -3.646 1.00 64.43 H new ATOM 0 HA LEU A 11 -8.548 0.033 -3.964 1.00 44.24 H new ATOM 0 HB2 LEU A 11 -9.166 2.961 -4.239 1.00 20.05 H new ATOM 0 HB3 LEU A 11 -7.708 2.138 -4.756 1.00 20.05 H new ATOM 0 HG LEU A 11 -8.858 2.343 -6.738 1.00 4.44 H new ATOM 0 HD11 LEU A 11 -9.745 0.142 -7.373 1.00 73.44 H new ATOM 0 HD12 LEU A 11 -8.239 0.012 -6.434 1.00 73.44 H new ATOM 0 HD13 LEU A 11 -9.804 -0.325 -5.657 1.00 73.44 H new ATOM 0 HD21 LEU A 11 -11.282 2.064 -7.023 1.00 50.22 H new ATOM 0 HD22 LEU A 11 -11.443 1.723 -5.283 1.00 50.22 H new ATOM 0 HD23 LEU A 11 -10.888 3.324 -5.829 1.00 50.22 H new ATOM 155 N ALA A 12 -9.036 2.076 -1.450 1.00 64.41 N ATOM 156 CA ALA A 12 -8.533 2.453 -0.139 1.00 71.12 C ATOM 157 C ALA A 12 -8.303 1.192 0.696 1.00 61.34 C ATOM 158 O ALA A 12 -7.432 1.168 1.565 1.00 70.20 O ATOM 159 CB ALA A 12 -9.513 3.421 0.525 1.00 21.21 C ATOM 0 H ALA A 12 -9.923 2.509 -1.707 1.00 64.41 H new ATOM 0 HA ALA A 12 -7.577 2.968 -0.229 1.00 71.12 H new ATOM 0 HB1 ALA A 12 -9.136 3.704 1.508 1.00 21.21 H new ATOM 0 HB2 ALA A 12 -9.619 4.313 -0.093 1.00 21.21 H new ATOM 0 HB3 ALA A 12 -10.484 2.938 0.634 1.00 21.21 H new ATOM 165 N ALA A 13 -9.100 0.174 0.404 1.00 70.13 N ATOM 166 CA ALA A 13 -8.994 -1.088 1.118 1.00 1.11 C ATOM 167 C ALA A 13 -7.565 -1.620 0.994 1.00 11.12 C ATOM 168 O ALA A 13 -6.990 -2.097 1.972 1.00 10.24 O ATOM 169 CB ALA A 13 -10.032 -2.071 0.573 1.00 73.43 C ATOM 0 H ALA A 13 -9.821 0.197 -0.317 1.00 70.13 H new ATOM 0 HA ALA A 13 -9.203 -0.948 2.179 1.00 1.11 H new ATOM 0 HB1 ALA A 13 -9.953 -3.017 1.108 1.00 73.43 H new ATOM 0 HB2 ALA A 13 -11.031 -1.658 0.711 1.00 73.43 H new ATOM 0 HB3 ALA A 13 -9.852 -2.238 -0.489 1.00 73.43 H new ATOM 175 N GLY A 14 -7.033 -1.522 -0.215 1.00 32.45 N ATOM 176 CA GLY A 14 -5.682 -1.987 -0.479 1.00 31.30 C ATOM 177 C GLY A 14 -4.653 -1.134 0.265 1.00 55.12 C ATOM 178 O GLY A 14 -3.604 -1.633 0.669 1.00 10.03 O ATOM 0 H GLY A 14 -7.513 -1.127 -1.023 1.00 32.45 H new ATOM 0 HA2 GLY A 14 -5.586 -3.029 -0.173 1.00 31.30 H new ATOM 0 HA3 GLY A 14 -5.484 -1.950 -1.550 1.00 31.30 H new ATOM 182 N SER A 15 -4.990 0.138 0.422 1.00 10.44 N ATOM 183 CA SER A 15 -4.107 1.065 1.109 1.00 3.42 C ATOM 184 C SER A 15 -4.255 0.903 2.623 1.00 43.33 C ATOM 185 O SER A 15 -3.635 1.636 3.393 1.00 75.12 O ATOM 186 CB SER A 15 -4.399 2.510 0.699 1.00 22.01 C ATOM 187 OG SER A 15 -3.627 3.444 1.448 1.00 51.50 O ATOM 0 H SER A 15 -5.861 0.548 0.086 1.00 10.44 H new ATOM 0 HA SER A 15 -3.080 0.835 0.824 1.00 3.42 H new ATOM 0 HB2 SER A 15 -4.189 2.635 -0.363 1.00 22.01 H new ATOM 0 HB3 SER A 15 -5.459 2.720 0.841 1.00 22.01 H new ATOM 0 HG SER A 15 -3.503 3.109 2.361 1.00 51.50 H new ATOM 193 N LYS A 16 -5.079 -0.062 3.006 1.00 10.43 N ATOM 194 CA LYS A 16 -5.315 -0.329 4.414 1.00 31.51 C ATOM 195 C LYS A 16 -3.990 -0.680 5.092 1.00 34.11 C ATOM 196 O LYS A 16 -3.680 -0.164 6.164 1.00 21.12 O ATOM 197 CB LYS A 16 -6.395 -1.401 4.581 1.00 4.12 C ATOM 198 CG LYS A 16 -7.762 -0.875 4.142 1.00 65.33 C ATOM 199 CD LYS A 16 -8.450 -0.118 5.281 1.00 23.43 C ATOM 200 CE LYS A 16 -9.236 -1.075 6.179 1.00 62.51 C ATOM 201 NZ LYS A 16 -10.616 -0.579 6.383 1.00 35.12 N ATOM 0 H LYS A 16 -5.591 -0.668 2.365 1.00 10.43 H new ATOM 0 HA LYS A 16 -5.701 0.561 4.911 1.00 31.51 H new ATOM 0 HB2 LYS A 16 -6.134 -2.280 3.992 1.00 4.12 H new ATOM 0 HB3 LYS A 16 -6.441 -1.717 5.623 1.00 4.12 H new ATOM 0 HG2 LYS A 16 -7.643 -0.216 3.282 1.00 65.33 H new ATOM 0 HG3 LYS A 16 -8.390 -1.706 3.822 1.00 65.33 H new ATOM 0 HD2 LYS A 16 -7.704 0.412 5.873 1.00 23.43 H new ATOM 0 HD3 LYS A 16 -9.122 0.634 4.869 1.00 23.43 H new ATOM 0 HE2 LYS A 16 -9.263 -2.067 5.728 1.00 62.51 H new ATOM 0 HE3 LYS A 16 -8.734 -1.176 7.141 1.00 62.51 H new ATOM 0 HZ1 LYS A 16 -11.136 -1.240 6.995 1.00 35.12 H new ATOM 0 HZ2 LYS A 16 -10.585 0.358 6.833 1.00 35.12 H new ATOM 0 HZ3 LYS A 16 -11.098 -0.506 5.464 1.00 35.12 H new