USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 157:sc=-0.00554 (180deg=-0.847) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 13.196 5.810 12.345 1.00 51.33 N ATOM 23 CA ALA A 3 12.800 4.481 11.897 1.00 24.45 C ATOM 24 C ALA A 3 13.070 4.300 10.408 1.00 63.44 C ATOM 25 O ALA A 3 13.097 3.177 9.905 1.00 74.22 O ATOM 26 CB ALA A 3 11.330 4.237 12.203 1.00 71.32 C ATOM 0 HA ALA A 3 13.399 3.749 12.439 1.00 24.45 H new ATOM 0 HB1 ALA A 3 11.048 3.241 11.863 1.00 71.32 H new ATOM 0 HB2 ALA A 3 11.164 4.314 13.278 1.00 71.32 H new ATOM 0 HB3 ALA A 3 10.723 4.981 11.688 1.00 71.32 H new ATOM 32 N GLU A 4 13.270 5.412 9.707 1.00 34.05 N ATOM 33 CA GLU A 4 13.536 5.374 8.274 1.00 11.33 C ATOM 34 C GLU A 4 15.030 5.227 8.002 1.00 22.33 C ATOM 35 O GLU A 4 15.435 4.776 6.931 1.00 23.54 O ATOM 36 CB GLU A 4 13.007 6.642 7.601 1.00 14.42 C ATOM 37 CG GLU A 4 11.527 6.888 7.844 1.00 51.02 C ATOM 38 CD GLU A 4 10.682 6.624 6.612 1.00 2.54 C ATOM 39 OE1 GLU A 4 10.839 7.362 5.617 1.00 3.30 O ATOM 40 OE2 GLU A 4 9.864 5.681 6.644 1.00 45.41 O ATOM 0 H GLU A 4 13.253 6.350 10.108 1.00 34.05 H new ATOM 0 HA GLU A 4 13.021 4.508 7.858 1.00 11.33 H new ATOM 0 HB2 GLU A 4 13.574 7.499 7.964 1.00 14.42 H new ATOM 0 HB3 GLU A 4 13.184 6.574 6.528 1.00 14.42 H new ATOM 0 HG2 GLU A 4 11.185 6.249 8.658 1.00 51.02 H new ATOM 0 HG3 GLU A 4 11.382 7.919 8.166 1.00 51.02 H new ATOM 47 N ALA A 5 15.844 5.611 8.980 1.00 44.32 N ATOM 48 CA ALA A 5 17.293 5.521 8.847 1.00 21.23 C ATOM 49 C ALA A 5 17.800 4.152 9.287 1.00 22.42 C ATOM 50 O ALA A 5 18.790 3.646 8.758 1.00 61.02 O ATOM 51 CB ALA A 5 17.967 6.620 9.656 1.00 74.15 C ATOM 0 H ALA A 5 15.525 5.987 9.873 1.00 44.32 H new ATOM 0 HA ALA A 5 17.545 5.653 7.795 1.00 21.23 H new ATOM 0 HB1 ALA A 5 19.049 6.541 9.547 1.00 74.15 H new ATOM 0 HB2 ALA A 5 17.636 7.593 9.294 1.00 74.15 H new ATOM 0 HB3 ALA A 5 17.699 6.514 10.707 1.00 74.15 H new ATOM 57 N TYR A 6 17.117 3.557 10.259 1.00 54.04 N ATOM 58 CA TYR A 6 17.500 2.247 10.772 1.00 41.31 C ATOM 59 C TYR A 6 16.988 1.134 9.862 1.00 0.55 C ATOM 60 O TYR A 6 17.765 0.472 9.175 1.00 0.52 O ATOM 61 CB TYR A 6 16.958 2.053 12.189 1.00 61.00 C ATOM 62 CG TYR A 6 16.691 0.607 12.542 1.00 3.23 C ATOM 63 CD1 TYR A 6 17.738 -0.279 12.765 1.00 41.21 C ATOM 64 CD2 TYR A 6 15.392 0.128 12.655 1.00 60.44 C ATOM 65 CE1 TYR A 6 17.499 -1.601 13.087 1.00 12.42 C ATOM 66 CE2 TYR A 6 15.143 -1.192 12.978 1.00 63.42 C ATOM 67 CZ TYR A 6 16.200 -2.053 13.193 1.00 51.53 C ATOM 68 OH TYR A 6 15.957 -3.368 13.515 1.00 64.21 O ATOM 0 H TYR A 6 16.295 3.961 10.708 1.00 54.04 H new ATOM 0 HA TYR A 6 18.589 2.199 10.797 1.00 41.31 H new ATOM 0 HB2 TYR A 6 17.671 2.467 12.902 1.00 61.00 H new ATOM 0 HB3 TYR A 6 16.034 2.621 12.297 1.00 61.00 H new ATOM 0 HD1 TYR A 6 18.756 0.072 12.685 1.00 41.21 H new ATOM 0 HD2 TYR A 6 14.562 0.799 12.487 1.00 60.44 H new ATOM 0 HE1 TYR A 6 18.325 -2.277 13.255 1.00 12.42 H new ATOM 0 HE2 TYR A 6 14.127 -1.548 13.062 1.00 63.42 H new ATOM 0 HH TYR A 6 14.990 -3.523 13.551 1.00 64.21 H new ATOM 78 N ALA A 7 15.674 0.935 9.864 1.00 0.43 N ATOM 79 CA ALA A 7 15.056 -0.095 9.038 1.00 3.43 C ATOM 80 C ALA A 7 15.683 -0.132 7.648 1.00 34.44 C ATOM 81 O ALA A 7 15.637 -1.154 6.963 1.00 55.03 O ATOM 82 CB ALA A 7 13.556 0.139 8.937 1.00 3.32 C ATOM 0 H ALA A 7 15.017 1.474 10.428 1.00 0.43 H new ATOM 0 HA ALA A 7 15.230 -1.061 9.513 1.00 3.43 H new ATOM 0 HB1 ALA A 7 13.108 -0.638 8.317 1.00 3.32 H new ATOM 0 HB2 ALA A 7 13.115 0.108 9.933 1.00 3.32 H new ATOM 0 HB3 ALA A 7 13.369 1.114 8.488 1.00 3.32 H new ATOM 88 N LYS A 8 16.267 0.988 7.237 1.00 24.44 N ATOM 89 CA LYS A 8 16.904 1.083 5.929 1.00 11.41 C ATOM 90 C LYS A 8 17.685 -0.187 5.610 1.00 63.11 C ATOM 91 O LYS A 8 17.323 -0.939 4.705 1.00 33.10 O ATOM 92 CB LYS A 8 17.838 2.295 5.881 1.00 71.20 C ATOM 93 CG LYS A 8 18.004 2.880 4.489 1.00 24.51 C ATOM 94 CD LYS A 8 17.059 4.047 4.258 1.00 62.42 C ATOM 95 CE LYS A 8 16.494 4.035 2.846 1.00 71.42 C ATOM 96 NZ LYS A 8 15.213 4.788 2.755 1.00 54.01 N ATOM 0 H LYS A 8 16.312 1.843 7.791 1.00 24.44 H new ATOM 0 HA LYS A 8 16.122 1.204 5.180 1.00 11.41 H new ATOM 0 HB2 LYS A 8 17.452 3.067 6.547 1.00 71.20 H new ATOM 0 HB3 LYS A 8 18.817 2.004 6.263 1.00 71.20 H new ATOM 0 HG2 LYS A 8 19.033 3.212 4.353 1.00 24.51 H new ATOM 0 HG3 LYS A 8 17.818 2.107 3.744 1.00 24.51 H new ATOM 0 HD2 LYS A 8 16.242 4.003 4.978 1.00 62.42 H new ATOM 0 HD3 LYS A 8 17.587 4.984 4.432 1.00 62.42 H new ATOM 0 HE2 LYS A 8 17.221 4.471 2.160 1.00 71.42 H new ATOM 0 HE3 LYS A 8 16.333 3.005 2.528 1.00 71.42 H new ATOM 0 HZ1 LYS A 8 14.860 4.756 1.777 1.00 54.01 H new ATOM 0 HZ2 LYS A 8 14.511 4.357 3.390 1.00 54.01 H new ATOM 0 HZ3 LYS A 8 15.371 5.777 3.034 1.00 54.01 H new ATOM 110 N ARG A 9 18.758 -0.421 6.359 1.00 13.13 N ATOM 111 CA ARG A 9 19.590 -1.601 6.156 1.00 55.22 C ATOM 112 C ARG A 9 18.778 -2.878 6.352 1.00 64.32 C ATOM 113 O ARG A 9 18.626 -3.677 5.427 1.00 41.53 O ATOM 114 CB ARG A 9 20.778 -1.586 7.119 1.00 12.41 C ATOM 115 CG ARG A 9 20.509 -0.823 8.406 1.00 33.32 C ATOM 116 CD ARG A 9 20.999 0.613 8.316 1.00 41.22 C ATOM 117 NE ARG A 9 21.884 0.960 9.424 1.00 2.24 N ATOM 118 CZ ARG A 9 23.186 0.695 9.437 1.00 73.35 C ATOM 119 NH1 ARG A 9 23.750 0.083 8.405 1.00 65.13 N ATOM 120 NH2 ARG A 9 23.925 1.042 10.482 1.00 22.11 N ATOM 0 H ARG A 9 19.072 0.191 7.112 1.00 13.13 H new ATOM 0 HA ARG A 9 19.962 -1.581 5.132 1.00 55.22 H new ATOM 0 HB2 ARG A 9 21.048 -2.613 7.365 1.00 12.41 H new ATOM 0 HB3 ARG A 9 21.637 -1.142 6.616 1.00 12.41 H new ATOM 0 HG2 ARG A 9 19.440 -0.831 8.618 1.00 33.32 H new ATOM 0 HG3 ARG A 9 21.003 -1.325 9.238 1.00 33.32 H new ATOM 0 HD2 ARG A 9 21.525 0.758 7.373 1.00 41.22 H new ATOM 0 HD3 ARG A 9 20.143 1.288 8.310 1.00 41.22 H new ATOM 0 HE ARG A 9 21.480 1.432 10.233 1.00 2.24 H new ATOM 0 HH11 ARG A 9 23.184 -0.185 7.600 1.00 65.13 H new ATOM 0 HH12 ARG A 9 24.750 -0.120 8.416 1.00 65.13 H new ATOM 0 HH21 ARG A 9 23.494 1.513 11.277 1.00 22.11 H new ATOM 0 HH22 ARG A 9 24.924 0.838 10.490 1.00 22.11 H new ATOM 134 N ILE A 10 18.261 -3.065 7.561 1.00 10.44 N ATOM 135 CA ILE A 10 17.465 -4.244 7.878 1.00 24.20 C ATOM 136 C ILE A 10 16.616 -4.671 6.685 1.00 2.25 C ATOM 137 O ILE A 10 16.875 -5.700 6.062 1.00 4.15 O ATOM 138 CB ILE A 10 16.544 -3.994 9.087 1.00 63.23 C ATOM 139 CG1 ILE A 10 17.225 -3.061 10.090 1.00 51.42 C ATOM 140 CG2 ILE A 10 16.171 -5.312 9.750 1.00 42.43 C ATOM 141 CD1 ILE A 10 18.650 -3.453 10.410 1.00 21.40 C ATOM 0 H ILE A 10 18.379 -2.415 8.338 1.00 10.44 H new ATOM 0 HA ILE A 10 18.166 -5.041 8.126 1.00 24.20 H new ATOM 0 HB ILE A 10 15.630 -3.515 8.736 1.00 63.23 H new ATOM 0 HG12 ILE A 10 17.217 -2.046 9.693 1.00 51.42 H new ATOM 0 HG13 ILE A 10 16.645 -3.047 11.013 1.00 51.42 H new ATOM 0 HG21 ILE A 10 15.520 -5.119 10.603 1.00 42.43 H new ATOM 0 HG22 ILE A 10 15.650 -5.946 9.032 1.00 42.43 H new ATOM 0 HG23 ILE A 10 17.075 -5.817 10.091 1.00 42.43 H new ATOM 0 HD11 ILE A 10 19.069 -2.747 11.127 1.00 21.40 H new ATOM 0 HD12 ILE A 10 18.664 -4.456 10.837 1.00 21.40 H new ATOM 0 HD13 ILE A 10 19.245 -3.439 9.497 1.00 21.40 H new ATOM 153 N ALA A 11 15.602 -3.871 6.372 1.00 33.54 N ATOM 154 CA ALA A 11 14.716 -4.164 5.252 1.00 44.00 C ATOM 155 C ALA A 11 15.478 -4.825 4.108 1.00 3.41 C ATOM 156 O ALA A 11 15.035 -5.830 3.555 1.00 71.13 O ATOM 157 CB ALA A 11 14.037 -2.891 4.770 1.00 13.21 C ATOM 0 H ALA A 11 15.374 -3.015 6.878 1.00 33.54 H new ATOM 0 HA ALA A 11 13.953 -4.862 5.597 1.00 44.00 H new ATOM 0 HB1 ALA A 11 13.378 -3.124 3.933 1.00 13.21 H new ATOM 0 HB2 ALA A 11 13.452 -2.460 5.583 1.00 13.21 H new ATOM 0 HB3 ALA A 11 14.793 -2.175 4.448 1.00 13.21 H new ATOM 163 N GLU A 12 16.626 -4.252 3.759 1.00 1.10 N ATOM 164 CA GLU A 12 17.448 -4.786 2.679 1.00 0.24 C ATOM 165 C GLU A 12 17.925 -6.198 3.006 1.00 4.12 C ATOM 166 O GLU A 12 17.579 -7.157 2.317 1.00 51.41 O ATOM 167 CB GLU A 12 18.651 -3.875 2.426 1.00 1.21 C ATOM 168 CG GLU A 12 18.505 -3.003 1.190 1.00 60.30 C ATOM 169 CD GLU A 12 19.837 -2.693 0.534 1.00 14.14 C ATOM 170 OE1 GLU A 12 20.793 -2.359 1.265 1.00 41.32 O ATOM 171 OE2 GLU A 12 19.922 -2.784 -0.708 1.00 5.41 O ATOM 0 H GLU A 12 17.007 -3.419 4.208 1.00 1.10 H new ATOM 0 HA GLU A 12 16.837 -4.827 1.777 1.00 0.24 H new ATOM 0 HB2 GLU A 12 18.801 -3.235 3.296 1.00 1.21 H new ATOM 0 HB3 GLU A 12 19.546 -4.489 2.324 1.00 1.21 H new ATOM 0 HG2 GLU A 12 17.858 -3.505 0.470 1.00 60.30 H new ATOM 0 HG3 GLU A 12 18.013 -2.070 1.464 1.00 60.30 H new ATOM 178 N ALA A 13 18.723 -6.317 4.062 1.00 4.23 N ATOM 179 CA ALA A 13 19.247 -7.611 4.482 1.00 44.51 C ATOM 180 C ALA A 13 18.132 -8.643 4.598 1.00 74.54 C ATOM 181 O ALA A 13 18.385 -9.848 4.591 1.00 10.33 O ATOM 182 CB ALA A 13 19.985 -7.477 5.806 1.00 40.10 C ATOM 0 H ALA A 13 19.021 -5.533 4.642 1.00 4.23 H new ATOM 0 HA ALA A 13 19.948 -7.956 3.721 1.00 44.51 H new ATOM 0 HB1 ALA A 13 20.371 -8.451 6.108 1.00 40.10 H new ATOM 0 HB2 ALA A 13 20.813 -6.778 5.692 1.00 40.10 H new ATOM 0 HB3 ALA A 13 19.300 -7.106 6.568 1.00 40.10 H new ATOM 188 N MET A 14 16.897 -8.164 4.704 1.00 74.20 N ATOM 189 CA MET A 14 15.742 -9.047 4.821 1.00 60.42 C ATOM 190 C MET A 14 15.050 -9.218 3.472 1.00 31.53 C ATOM 191 O MET A 14 13.848 -9.477 3.409 1.00 4.03 O ATOM 192 CB MET A 14 14.753 -8.495 5.849 1.00 74.23 C ATOM 193 CG MET A 14 15.319 -8.418 7.257 1.00 30.52 C ATOM 194 SD MET A 14 14.044 -8.157 8.505 1.00 2.31 S ATOM 195 CE MET A 14 14.953 -8.535 10.002 1.00 73.13 C ATOM 0 H MET A 14 16.670 -7.170 4.711 1.00 74.20 H new ATOM 0 HA MET A 14 16.094 -10.023 5.155 1.00 60.42 H new ATOM 0 HB2 MET A 14 14.437 -7.499 5.538 1.00 74.23 H new ATOM 0 HB3 MET A 14 13.863 -9.124 5.858 1.00 74.23 H new ATOM 0 HG2 MET A 14 15.856 -9.340 7.479 1.00 30.52 H new ATOM 0 HG3 MET A 14 16.044 -7.606 7.309 1.00 30.52 H new ATOM 0 HE1 MET A 14 14.473 -8.049 10.851 1.00 73.13 H new ATOM 0 HE2 MET A 14 14.963 -9.614 10.159 1.00 73.13 H new ATOM 0 HE3 MET A 14 15.977 -8.173 9.907 1.00 73.13 H new