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 -85:sc= 0.391 USER MOD Single : A 16 LYS NZ :NH3+ -126:sc= -1.38 (180deg=-3.43!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.253 -0.254 -2.502 1.00 4.14 N ATOM 72 CA LEU A 7 -16.538 0.446 -3.557 1.00 22.51 C ATOM 73 C LEU A 7 -16.256 1.882 -3.110 1.00 1.11 C ATOM 74 O LEU A 7 -15.466 2.586 -3.736 1.00 34.42 O ATOM 75 CB LEU A 7 -17.306 0.353 -4.876 1.00 34.50 C ATOM 76 CG LEU A 7 -16.667 -0.511 -5.964 1.00 73.55 C ATOM 77 CD1 LEU A 7 -17.735 -1.252 -6.773 1.00 52.13 C ATOM 78 CD2 LEU A 7 -15.748 0.323 -6.858 1.00 72.33 C ATOM 0 HA LEU A 7 -15.573 -0.026 -3.742 1.00 22.51 H new ATOM 0 HB2 LEU A 7 -18.302 -0.038 -4.667 1.00 34.50 H new ATOM 0 HB3 LEU A 7 -17.436 1.361 -5.270 1.00 34.50 H new ATOM 0 HG LEU A 7 -16.047 -1.266 -5.480 1.00 73.55 H new ATOM 0 HD11 LEU A 7 -17.254 -1.859 -7.540 1.00 52.13 H new ATOM 0 HD12 LEU A 7 -18.312 -1.896 -6.110 1.00 52.13 H new ATOM 0 HD13 LEU A 7 -18.400 -0.529 -7.246 1.00 52.13 H new ATOM 0 HD21 LEU A 7 -15.307 -0.316 -7.623 1.00 72.33 H new ATOM 0 HD22 LEU A 7 -16.325 1.115 -7.335 1.00 72.33 H new ATOM 0 HD23 LEU A 7 -14.956 0.765 -6.254 1.00 72.33 H new ATOM 90 N LEU A 8 -16.915 2.273 -2.029 1.00 72.43 N ATOM 91 CA LEU A 8 -16.745 3.611 -1.491 1.00 14.23 C ATOM 92 C LEU A 8 -15.252 3.920 -1.366 1.00 53.53 C ATOM 93 O LEU A 8 -14.846 5.080 -1.423 1.00 70.35 O ATOM 94 CB LEU A 8 -17.516 3.764 -0.179 1.00 33.24 C ATOM 95 CG LEU A 8 -18.867 4.477 -0.274 1.00 64.33 C ATOM 96 CD1 LEU A 8 -19.755 4.129 0.923 1.00 52.40 C ATOM 97 CD2 LEU A 8 -18.680 5.987 -0.430 1.00 11.05 C ATOM 0 H LEU A 8 -17.568 1.685 -1.511 1.00 72.43 H new ATOM 0 HA LEU A 8 -17.169 4.351 -2.170 1.00 14.23 H new ATOM 0 HB2 LEU A 8 -17.680 2.772 0.241 1.00 33.24 H new ATOM 0 HB3 LEU A 8 -16.889 4.309 0.527 1.00 33.24 H new ATOM 0 HG LEU A 8 -19.379 4.123 -1.169 1.00 64.33 H new ATOM 0 HD11 LEU A 8 -20.709 4.648 0.832 1.00 52.40 H new ATOM 0 HD12 LEU A 8 -19.928 3.053 0.947 1.00 52.40 H new ATOM 0 HD13 LEU A 8 -19.261 4.437 1.844 1.00 52.40 H new ATOM 0 HD21 LEU A 8 -19.655 6.470 -0.495 1.00 11.05 H new ATOM 0 HD22 LEU A 8 -18.139 6.378 0.432 1.00 11.05 H new ATOM 0 HD23 LEU A 8 -18.113 6.191 -1.338 1.00 11.05 H new ATOM 109 N GLY A 9 -14.474 2.860 -1.198 1.00 53.30 N ATOM 110 CA GLY A 9 -13.033 3.004 -1.065 1.00 60.34 C ATOM 111 C GLY A 9 -12.345 1.637 -1.060 1.00 55.01 C ATOM 112 O GLY A 9 -11.526 1.353 -0.187 1.00 33.33 O ATOM 0 H GLY A 9 -14.813 1.899 -1.151 1.00 53.30 H new ATOM 0 HA2 GLY A 9 -12.647 3.607 -1.887 1.00 60.34 H new ATOM 0 HA3 GLY A 9 -12.800 3.536 -0.142 1.00 60.34 H new ATOM 116 N PHE A 10 -12.703 0.826 -2.046 1.00 42.51 N ATOM 117 CA PHE A 10 -12.130 -0.504 -2.166 1.00 13.24 C ATOM 118 C PHE A 10 -10.619 -0.430 -2.395 1.00 64.24 C ATOM 119 O PHE A 10 -9.866 -1.236 -1.850 1.00 51.21 O ATOM 120 CB PHE A 10 -12.786 -1.165 -3.380 1.00 53.12 C ATOM 121 CG PHE A 10 -12.263 -2.571 -3.681 1.00 73.42 C ATOM 122 CD1 PHE A 10 -11.028 -2.735 -4.228 1.00 23.33 C ATOM 123 CD2 PHE A 10 -13.032 -3.657 -3.401 1.00 32.22 C ATOM 124 CE1 PHE A 10 -10.543 -4.039 -4.507 1.00 31.53 C ATOM 125 CE2 PHE A 10 -12.547 -4.962 -3.681 1.00 24.41 C ATOM 126 CZ PHE A 10 -11.313 -5.125 -4.228 1.00 70.33 C ATOM 0 H PHE A 10 -13.382 1.065 -2.768 1.00 42.51 H new ATOM 0 HA PHE A 10 -12.305 -1.069 -1.251 1.00 13.24 H new ATOM 0 HB2 PHE A 10 -13.862 -1.216 -3.216 1.00 53.12 H new ATOM 0 HB3 PHE A 10 -12.627 -0.534 -4.255 1.00 53.12 H new ATOM 0 HD1 PHE A 10 -10.417 -1.873 -4.450 1.00 23.33 H new ATOM 0 HD2 PHE A 10 -14.012 -3.527 -2.966 1.00 32.22 H new ATOM 0 HE1 PHE A 10 -9.563 -4.169 -4.941 1.00 31.53 H new ATOM 0 HE2 PHE A 10 -13.158 -5.825 -3.460 1.00 24.41 H new ATOM 0 HZ PHE A 10 -10.944 -6.117 -4.441 1.00 70.33 H new ATOM 136 N LEU A 11 -10.221 0.542 -3.202 1.00 10.11 N ATOM 137 CA LEU A 11 -8.813 0.731 -3.509 1.00 60.25 C ATOM 138 C LEU A 11 -8.112 1.361 -2.304 1.00 60.01 C ATOM 139 O LEU A 11 -7.040 0.913 -1.902 1.00 45.14 O ATOM 140 CB LEU A 11 -8.650 1.531 -4.804 1.00 45.33 C ATOM 141 CG LEU A 11 -8.968 0.782 -6.100 1.00 4.32 C ATOM 142 CD1 LEU A 11 -8.152 -0.508 -6.202 1.00 2.33 C ATOM 143 CD2 LEU A 11 -10.470 0.522 -6.227 1.00 53.23 C ATOM 0 H LEU A 11 -10.849 1.207 -3.653 1.00 10.11 H new ATOM 0 HA LEU A 11 -8.331 -0.229 -3.692 1.00 60.25 H new ATOM 0 HB2 LEU A 11 -9.293 2.409 -4.748 1.00 45.33 H new ATOM 0 HB3 LEU A 11 -7.623 1.891 -4.858 1.00 45.33 H new ATOM 0 HG LEU A 11 -8.678 1.413 -6.940 1.00 4.32 H new ATOM 0 HD11 LEU A 11 -8.397 -1.021 -7.132 1.00 2.33 H new ATOM 0 HD12 LEU A 11 -7.089 -0.268 -6.189 1.00 2.33 H new ATOM 0 HD13 LEU A 11 -8.388 -1.156 -5.358 1.00 2.33 H new ATOM 0 HD21 LEU A 11 -10.670 -0.011 -7.156 1.00 53.23 H new ATOM 0 HD22 LEU A 11 -10.808 -0.080 -5.383 1.00 53.23 H new ATOM 0 HD23 LEU A 11 -11.005 1.472 -6.232 1.00 53.23 H new ATOM 155 N ALA A 12 -8.747 2.390 -1.762 1.00 62.04 N ATOM 156 CA ALA A 12 -8.198 3.085 -0.611 1.00 21.03 C ATOM 157 C ALA A 12 -8.139 2.127 0.580 1.00 52.02 C ATOM 158 O ALA A 12 -7.293 2.274 1.460 1.00 12.12 O ATOM 159 CB ALA A 12 -9.039 4.330 -0.317 1.00 43.33 C ATOM 0 H ALA A 12 -9.636 2.759 -2.099 1.00 62.04 H new ATOM 0 HA ALA A 12 -7.181 3.419 -0.815 1.00 21.03 H new ATOM 0 HB1 ALA A 12 -8.627 4.852 0.547 1.00 43.33 H new ATOM 0 HB2 ALA A 12 -9.023 4.992 -1.182 1.00 43.33 H new ATOM 0 HB3 ALA A 12 -10.066 4.034 -0.106 1.00 43.33 H new ATOM 165 N ALA A 13 -9.050 1.164 0.569 1.00 10.44 N ATOM 166 CA ALA A 13 -9.113 0.181 1.637 1.00 52.15 C ATOM 167 C ALA A 13 -8.009 -0.859 1.432 1.00 11.25 C ATOM 168 O ALA A 13 -7.333 -1.247 2.384 1.00 74.31 O ATOM 169 CB ALA A 13 -10.507 -0.447 1.670 1.00 62.43 C ATOM 0 H ALA A 13 -9.750 1.044 -0.163 1.00 10.44 H new ATOM 0 HA ALA A 13 -8.945 0.653 2.605 1.00 52.15 H new ATOM 0 HB1 ALA A 13 -10.555 -1.185 2.471 1.00 62.43 H new ATOM 0 HB2 ALA A 13 -11.252 0.329 1.846 1.00 62.43 H new ATOM 0 HB3 ALA A 13 -10.709 -0.934 0.716 1.00 62.43 H new ATOM 175 N GLY A 14 -7.861 -1.281 0.184 1.00 3.41 N ATOM 176 CA GLY A 14 -6.851 -2.268 -0.156 1.00 34.14 C ATOM 177 C GLY A 14 -5.454 -1.780 0.231 1.00 42.10 C ATOM 178 O GLY A 14 -4.603 -2.574 0.628 1.00 5.31 O ATOM 0 H GLY A 14 -8.424 -0.957 -0.603 1.00 3.41 H new ATOM 0 HA2 GLY A 14 -7.067 -3.206 0.356 1.00 34.14 H new ATOM 0 HA3 GLY A 14 -6.885 -2.474 -1.226 1.00 34.14 H new ATOM 182 N SER A 15 -5.261 -0.475 0.103 1.00 12.40 N ATOM 183 CA SER A 15 -3.981 0.128 0.435 1.00 24.33 C ATOM 184 C SER A 15 -3.615 -0.187 1.886 1.00 60.11 C ATOM 185 O SER A 15 -2.453 -0.077 2.275 1.00 24.41 O ATOM 186 CB SER A 15 -4.012 1.642 0.213 1.00 73.15 C ATOM 187 OG SER A 15 -4.272 2.353 1.419 1.00 3.03 O ATOM 0 H SER A 15 -5.969 0.181 -0.226 1.00 12.40 H new ATOM 0 HA SER A 15 -3.223 -0.294 -0.224 1.00 24.33 H new ATOM 0 HB2 SER A 15 -3.058 1.967 -0.201 1.00 73.15 H new ATOM 0 HB3 SER A 15 -4.778 1.885 -0.523 1.00 73.15 H new ATOM 0 HG SER A 15 -5.240 2.408 1.564 1.00 3.03 H new ATOM 193 N LYS A 16 -4.628 -0.575 2.648 1.00 64.21 N ATOM 194 CA LYS A 16 -4.427 -0.907 4.048 1.00 54.40 C ATOM 195 C LYS A 16 -3.378 -2.015 4.159 1.00 51.45 C ATOM 196 O LYS A 16 -2.773 -2.200 5.214 1.00 12.02 O ATOM 197 CB LYS A 16 -5.760 -1.255 4.713 1.00 21.50 C ATOM 198 CG LYS A 16 -6.212 -2.666 4.332 1.00 40.23 C ATOM 199 CD LYS A 16 -5.924 -3.657 5.461 1.00 70.41 C ATOM 200 CE LYS A 16 -6.791 -3.360 6.686 1.00 33.13 C ATOM 201 NZ LYS A 16 -6.055 -2.509 7.647 1.00 53.11 N ATOM 0 H LYS A 16 -5.590 -0.667 2.322 1.00 64.21 H new ATOM 0 HA LYS A 16 -4.041 -0.045 4.592 1.00 54.40 H new ATOM 0 HB2 LYS A 16 -5.660 -1.181 5.796 1.00 21.50 H new ATOM 0 HB3 LYS A 16 -6.519 -0.533 4.413 1.00 21.50 H new ATOM 0 HG2 LYS A 16 -7.279 -2.662 4.110 1.00 40.23 H new ATOM 0 HG3 LYS A 16 -5.699 -2.984 3.425 1.00 40.23 H new ATOM 0 HD2 LYS A 16 -6.113 -4.673 5.115 1.00 70.41 H new ATOM 0 HD3 LYS A 16 -4.870 -3.605 5.735 1.00 70.41 H new ATOM 0 HE2 LYS A 16 -7.709 -2.860 6.377 1.00 33.13 H new ATOM 0 HE3 LYS A 16 -7.083 -4.293 7.167 1.00 33.13 H new ATOM 0 HZ1 LYS A 16 -6.055 -2.963 8.583 1.00 53.11 H new ATOM 0 HZ2 LYS A 16 -5.075 -2.386 7.322 1.00 53.11 H new ATOM 0 HZ3 LYS A 16 -6.517 -1.580 7.713 1.00 53.11 H new