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 -17.666 0.289 -3.086 1.00 44.41 N ATOM 72 CA LEU A 7 -16.659 1.025 -3.832 1.00 64.23 C ATOM 73 C LEU A 7 -16.261 2.276 -3.046 1.00 53.33 C ATOM 74 O LEU A 7 -15.372 3.018 -3.463 1.00 65.43 O ATOM 75 CB LEU A 7 -17.152 1.321 -5.250 1.00 13.01 C ATOM 76 CG LEU A 7 -16.188 2.101 -6.146 1.00 70.32 C ATOM 77 CD1 LEU A 7 -15.918 1.346 -7.449 1.00 0.42 C ATOM 78 CD2 LEU A 7 -16.705 3.519 -6.401 1.00 12.25 C ATOM 0 HA LEU A 7 -15.758 0.423 -3.952 1.00 64.23 H new ATOM 0 HB2 LEU A 7 -17.384 0.374 -5.738 1.00 13.01 H new ATOM 0 HB3 LEU A 7 -18.085 1.881 -5.180 1.00 13.01 H new ATOM 0 HG LEU A 7 -15.235 2.194 -5.625 1.00 70.32 H new ATOM 0 HD11 LEU A 7 -15.230 1.922 -8.068 1.00 0.42 H new ATOM 0 HD12 LEU A 7 -15.476 0.376 -7.222 1.00 0.42 H new ATOM 0 HD13 LEU A 7 -16.855 1.202 -7.987 1.00 0.42 H new ATOM 0 HD21 LEU A 7 -16.002 4.053 -7.040 1.00 12.25 H new ATOM 0 HD22 LEU A 7 -17.677 3.469 -6.892 1.00 12.25 H new ATOM 0 HD23 LEU A 7 -16.805 4.046 -5.452 1.00 12.25 H new ATOM 90 N LEU A 8 -16.937 2.472 -1.924 1.00 22.54 N ATOM 91 CA LEU A 8 -16.665 3.620 -1.077 1.00 64.11 C ATOM 92 C LEU A 8 -15.153 3.775 -0.905 1.00 4.24 C ATOM 93 O LEU A 8 -14.652 4.891 -0.772 1.00 53.33 O ATOM 94 CB LEU A 8 -17.425 3.501 0.247 1.00 1.15 C ATOM 95 CG LEU A 8 -18.252 4.722 0.657 1.00 51.12 C ATOM 96 CD1 LEU A 8 -19.468 4.893 -0.255 1.00 51.21 C ATOM 97 CD2 LEU A 8 -18.648 4.644 2.133 1.00 35.40 C ATOM 0 H LEU A 8 -17.673 1.854 -1.582 1.00 22.54 H new ATOM 0 HA LEU A 8 -17.028 4.534 -1.547 1.00 64.11 H new ATOM 0 HB2 LEU A 8 -18.091 2.640 0.185 1.00 1.15 H new ATOM 0 HB3 LEU A 8 -16.706 3.291 1.039 1.00 1.15 H new ATOM 0 HG LEU A 8 -17.633 5.611 0.536 1.00 51.12 H new ATOM 0 HD11 LEU A 8 -20.038 5.768 0.059 1.00 51.21 H new ATOM 0 HD12 LEU A 8 -19.135 5.027 -1.284 1.00 51.21 H new ATOM 0 HD13 LEU A 8 -20.099 4.007 -0.190 1.00 51.21 H new ATOM 0 HD21 LEU A 8 -19.235 5.523 2.399 1.00 35.40 H new ATOM 0 HD22 LEU A 8 -19.242 3.746 2.303 1.00 35.40 H new ATOM 0 HD23 LEU A 8 -17.750 4.607 2.749 1.00 35.40 H new ATOM 109 N GLY A 9 -14.469 2.641 -0.915 1.00 13.14 N ATOM 110 CA GLY A 9 -13.024 2.637 -0.763 1.00 25.13 C ATOM 111 C GLY A 9 -12.464 1.219 -0.884 1.00 70.02 C ATOM 112 O GLY A 9 -11.586 0.827 -0.116 1.00 50.14 O ATOM 0 H GLY A 9 -14.889 1.718 -1.026 1.00 13.14 H new ATOM 0 HA2 GLY A 9 -12.573 3.276 -1.522 1.00 25.13 H new ATOM 0 HA3 GLY A 9 -12.756 3.056 0.207 1.00 25.13 H new ATOM 116 N PHE A 10 -12.994 0.487 -1.852 1.00 61.44 N ATOM 117 CA PHE A 10 -12.559 -0.880 -2.082 1.00 10.35 C ATOM 118 C PHE A 10 -11.040 -0.950 -2.250 1.00 14.23 C ATOM 119 O PHE A 10 -10.378 -1.768 -1.613 1.00 2.43 O ATOM 120 CB PHE A 10 -13.225 -1.350 -3.376 1.00 31.24 C ATOM 121 CG PHE A 10 -13.039 -2.840 -3.666 1.00 73.52 C ATOM 122 CD1 PHE A 10 -14.089 -3.696 -3.534 1.00 45.50 C ATOM 123 CD2 PHE A 10 -11.825 -3.312 -4.056 1.00 40.51 C ATOM 124 CE1 PHE A 10 -13.916 -5.079 -3.803 1.00 20.01 C ATOM 125 CE2 PHE A 10 -11.652 -4.695 -4.324 1.00 74.00 C ATOM 126 CZ PHE A 10 -12.701 -5.550 -4.192 1.00 24.12 C ATOM 0 H PHE A 10 -13.722 0.815 -2.487 1.00 61.44 H new ATOM 0 HA PHE A 10 -12.834 -1.506 -1.233 1.00 10.35 H new ATOM 0 HB2 PHE A 10 -14.291 -1.131 -3.324 1.00 31.24 H new ATOM 0 HB3 PHE A 10 -12.822 -0.775 -4.210 1.00 31.24 H new ATOM 0 HD1 PHE A 10 -15.054 -3.323 -3.224 1.00 45.50 H new ATOM 0 HD2 PHE A 10 -10.991 -2.634 -4.162 1.00 40.51 H new ATOM 0 HE1 PHE A 10 -14.750 -5.758 -3.699 1.00 20.01 H new ATOM 0 HE2 PHE A 10 -10.687 -5.068 -4.633 1.00 74.00 H new ATOM 0 HZ PHE A 10 -12.569 -6.602 -4.396 1.00 24.12 H new ATOM 136 N LEU A 11 -10.531 -0.082 -3.112 1.00 4.34 N ATOM 137 CA LEU A 11 -9.102 -0.034 -3.372 1.00 31.12 C ATOM 138 C LEU A 11 -8.385 0.547 -2.152 1.00 31.24 C ATOM 139 O LEU A 11 -7.323 0.063 -1.764 1.00 33.32 O ATOM 140 CB LEU A 11 -8.819 0.724 -4.671 1.00 30.10 C ATOM 141 CG LEU A 11 -9.301 0.053 -5.959 1.00 51.04 C ATOM 142 CD1 LEU A 11 -8.612 -1.298 -6.163 1.00 74.11 C ATOM 143 CD2 LEU A 11 -10.825 -0.073 -5.975 1.00 44.21 C ATOM 0 H LEU A 11 -11.083 0.594 -3.640 1.00 4.34 H new ATOM 0 HA LEU A 11 -8.709 -1.039 -3.524 1.00 31.12 H new ATOM 0 HB2 LEU A 11 -9.283 1.708 -4.602 1.00 30.10 H new ATOM 0 HB3 LEU A 11 -7.743 0.883 -4.748 1.00 30.10 H new ATOM 0 HG LEU A 11 -9.022 0.688 -6.800 1.00 51.04 H new ATOM 0 HD11 LEU A 11 -8.972 -1.754 -7.085 1.00 74.11 H new ATOM 0 HD12 LEU A 11 -7.534 -1.151 -6.228 1.00 74.11 H new ATOM 0 HD13 LEU A 11 -8.839 -1.953 -5.322 1.00 74.11 H new ATOM 0 HD21 LEU A 11 -11.141 -0.553 -6.901 1.00 44.21 H new ATOM 0 HD22 LEU A 11 -11.149 -0.674 -5.126 1.00 44.21 H new ATOM 0 HD23 LEU A 11 -11.273 0.919 -5.909 1.00 44.21 H new ATOM 155 N ALA A 12 -8.994 1.575 -1.582 1.00 43.02 N ATOM 156 CA ALA A 12 -8.427 2.227 -0.414 1.00 60.13 C ATOM 157 C ALA A 12 -8.060 1.168 0.629 1.00 33.34 C ATOM 158 O ALA A 12 -7.151 1.371 1.432 1.00 15.40 O ATOM 159 CB ALA A 12 -9.419 3.259 0.128 1.00 73.21 C ATOM 0 H ALA A 12 -9.875 1.973 -1.907 1.00 43.02 H new ATOM 0 HA ALA A 12 -7.514 2.760 -0.679 1.00 60.13 H new ATOM 0 HB1 ALA A 12 -8.993 3.748 1.004 1.00 73.21 H new ATOM 0 HB2 ALA A 12 -9.624 4.005 -0.640 1.00 73.21 H new ATOM 0 HB3 ALA A 12 -10.347 2.760 0.406 1.00 73.21 H new ATOM 165 N ALA A 13 -8.786 0.060 0.581 1.00 12.23 N ATOM 166 CA ALA A 13 -8.548 -1.031 1.510 1.00 1.33 C ATOM 167 C ALA A 13 -7.079 -1.454 1.428 1.00 33.43 C ATOM 168 O ALA A 13 -6.437 -1.684 2.451 1.00 64.24 O ATOM 169 CB ALA A 13 -9.504 -2.184 1.199 1.00 61.02 C ATOM 0 H ALA A 13 -9.539 -0.105 -0.087 1.00 12.23 H new ATOM 0 HA ALA A 13 -8.743 -0.712 2.534 1.00 1.33 H new ATOM 0 HB1 ALA A 13 -9.325 -3.003 1.896 1.00 61.02 H new ATOM 0 HB2 ALA A 13 -10.533 -1.840 1.299 1.00 61.02 H new ATOM 0 HB3 ALA A 13 -9.335 -2.532 0.180 1.00 61.02 H new ATOM 175 N GLY A 14 -6.590 -1.544 0.200 1.00 24.21 N ATOM 176 CA GLY A 14 -5.209 -1.936 -0.030 1.00 64.54 C ATOM 177 C GLY A 14 -4.250 -0.804 0.344 1.00 32.33 C ATOM 178 O GLY A 14 -3.198 -1.046 0.933 1.00 72.50 O ATOM 0 H GLY A 14 -7.125 -1.352 -0.647 1.00 24.21 H new ATOM 0 HA2 GLY A 14 -4.976 -2.824 0.558 1.00 64.54 H new ATOM 0 HA3 GLY A 14 -5.072 -2.202 -1.078 1.00 64.54 H new ATOM 182 N SER A 15 -4.647 0.408 -0.015 1.00 22.24 N ATOM 183 CA SER A 15 -3.835 1.578 0.275 1.00 54.30 C ATOM 184 C SER A 15 -4.056 2.023 1.721 1.00 53.25 C ATOM 185 O SER A 15 -3.520 3.044 2.150 1.00 3.12 O ATOM 186 CB SER A 15 -4.155 2.723 -0.688 1.00 60.43 C ATOM 187 OG SER A 15 -3.028 3.564 -0.912 1.00 54.33 O ATOM 0 H SER A 15 -5.520 0.605 -0.504 1.00 22.24 H new ATOM 0 HA SER A 15 -2.787 1.309 0.141 1.00 54.30 H new ATOM 0 HB2 SER A 15 -4.495 2.312 -1.639 1.00 60.43 H new ATOM 0 HB3 SER A 15 -4.976 3.317 -0.285 1.00 60.43 H new ATOM 0 HG SER A 15 -3.273 4.281 -1.533 1.00 54.33 H new ATOM 193 N LYS A 16 -4.846 1.235 2.436 1.00 73.52 N ATOM 194 CA LYS A 16 -5.144 1.534 3.825 1.00 62.41 C ATOM 195 C LYS A 16 -3.836 1.677 4.605 1.00 1.53 C ATOM 196 O LYS A 16 -3.807 2.291 5.670 1.00 51.25 O ATOM 197 CB LYS A 16 -6.095 0.486 4.407 1.00 51.42 C ATOM 198 CG LYS A 16 -5.353 -0.814 4.721 1.00 14.05 C ATOM 199 CD LYS A 16 -4.766 -0.785 6.133 1.00 20.31 C ATOM 200 CE LYS A 16 -5.589 -1.653 7.086 1.00 54.11 C ATOM 201 NZ LYS A 16 -4.944 -1.717 8.417 1.00 44.21 N ATOM 0 H LYS A 16 -5.289 0.389 2.078 1.00 73.52 H new ATOM 0 HA LYS A 16 -5.668 2.486 3.904 1.00 62.41 H new ATOM 0 HB2 LYS A 16 -6.557 0.874 5.315 1.00 51.42 H new ATOM 0 HB3 LYS A 16 -6.900 0.288 3.699 1.00 51.42 H new ATOM 0 HG2 LYS A 16 -6.036 -1.658 4.625 1.00 14.05 H new ATOM 0 HG3 LYS A 16 -4.554 -0.965 3.995 1.00 14.05 H new ATOM 0 HD2 LYS A 16 -3.736 -1.140 6.110 1.00 20.31 H new ATOM 0 HD3 LYS A 16 -4.741 0.241 6.500 1.00 20.31 H new ATOM 0 HE2 LYS A 16 -6.595 -1.245 7.182 1.00 54.11 H new ATOM 0 HE3 LYS A 16 -5.691 -2.658 6.676 1.00 54.11 H new ATOM 0 HZ1 LYS A 16 -5.516 -2.310 9.052 1.00 44.21 H new ATOM 0 HZ2 LYS A 16 -3.993 -2.127 8.323 1.00 44.21 H new ATOM 0 HZ3 LYS A 16 -4.869 -0.758 8.813 1.00 44.21 H new