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 -152:sc= 0 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 13.222 5.381 12.749 1.00 21.23 N ATOM 23 CA ALA A 3 12.792 4.091 12.225 1.00 70.34 C ATOM 24 C ALA A 3 12.997 4.016 10.715 1.00 34.04 C ATOM 25 O ALA A 3 12.925 2.940 10.123 1.00 23.33 O ATOM 26 CB ALA A 3 11.333 3.839 12.574 1.00 32.35 C ATOM 0 HA ALA A 3 13.404 3.317 12.688 1.00 70.34 H new ATOM 0 HB1 ALA A 3 11.026 2.872 12.176 1.00 32.35 H new ATOM 0 HB2 ALA A 3 11.212 3.841 13.657 1.00 32.35 H new ATOM 0 HB3 ALA A 3 10.714 4.624 12.139 1.00 32.35 H new ATOM 32 N GLU A 4 13.250 5.166 10.099 1.00 4.45 N ATOM 33 CA GLU A 4 13.464 5.230 8.658 1.00 34.23 C ATOM 34 C GLU A 4 14.949 5.127 8.323 1.00 12.30 C ATOM 35 O GLU A 4 15.320 4.758 7.210 1.00 64.14 O ATOM 36 CB GLU A 4 12.890 6.531 8.092 1.00 24.33 C ATOM 37 CG GLU A 4 11.376 6.616 8.177 1.00 13.13 C ATOM 38 CD GLU A 4 10.696 6.246 6.873 1.00 24.11 C ATOM 39 OE1 GLU A 4 11.288 5.467 6.097 1.00 23.30 O ATOM 40 OE2 GLU A 4 9.574 6.735 6.628 1.00 11.14 O ATOM 0 H GLU A 4 13.312 6.066 10.575 1.00 4.45 H new ATOM 0 HA GLU A 4 12.948 4.385 8.202 1.00 34.23 H new ATOM 0 HB2 GLU A 4 13.324 7.374 8.630 1.00 24.33 H new ATOM 0 HB3 GLU A 4 13.193 6.629 7.050 1.00 24.33 H new ATOM 0 HG2 GLU A 4 11.023 5.954 8.967 1.00 13.13 H new ATOM 0 HG3 GLU A 4 11.088 7.629 8.458 1.00 13.13 H new ATOM 47 N ALA A 5 15.793 5.458 9.295 1.00 71.22 N ATOM 48 CA ALA A 5 17.237 5.402 9.104 1.00 31.22 C ATOM 49 C ALA A 5 17.785 4.024 9.459 1.00 35.42 C ATOM 50 O ALA A 5 18.736 3.545 8.841 1.00 34.20 O ATOM 51 CB ALA A 5 17.921 6.475 9.938 1.00 23.32 C ATOM 0 H ALA A 5 15.502 5.768 10.222 1.00 71.22 H new ATOM 0 HA ALA A 5 17.447 5.587 8.050 1.00 31.22 H new ATOM 0 HB1 ALA A 5 18.999 6.422 9.786 1.00 23.32 H new ATOM 0 HB2 ALA A 5 17.560 7.457 9.634 1.00 23.32 H new ATOM 0 HB3 ALA A 5 17.695 6.315 10.992 1.00 23.32 H new ATOM 57 N TYR A 6 17.179 3.391 10.458 1.00 2.22 N ATOM 58 CA TYR A 6 17.609 2.069 10.897 1.00 33.25 C ATOM 59 C TYR A 6 17.075 0.985 9.965 1.00 10.25 C ATOM 60 O TYR A 6 17.831 0.366 9.218 1.00 24.00 O ATOM 61 CB TYR A 6 17.136 1.805 12.328 1.00 13.00 C ATOM 62 CG TYR A 6 16.921 0.340 12.634 1.00 4.05 C ATOM 63 CD1 TYR A 6 17.999 -0.511 12.843 1.00 21.45 C ATOM 64 CD2 TYR A 6 15.640 -0.192 12.716 1.00 65.50 C ATOM 65 CE1 TYR A 6 17.808 -1.851 13.123 1.00 52.41 C ATOM 66 CE2 TYR A 6 15.440 -1.530 12.996 1.00 34.24 C ATOM 67 CZ TYR A 6 16.526 -2.355 13.199 1.00 63.24 C ATOM 68 OH TYR A 6 16.331 -3.688 13.478 1.00 24.51 O ATOM 0 H TYR A 6 16.389 3.772 10.979 1.00 2.22 H new ATOM 0 HA TYR A 6 18.698 2.042 10.870 1.00 33.25 H new ATOM 0 HB2 TYR A 6 17.870 2.209 13.025 1.00 13.00 H new ATOM 0 HB3 TYR A 6 16.204 2.344 12.499 1.00 13.00 H new ATOM 0 HD1 TYR A 6 19.004 -0.119 12.786 1.00 21.45 H new ATOM 0 HD2 TYR A 6 14.787 0.451 12.558 1.00 65.50 H new ATOM 0 HE1 TYR A 6 18.657 -2.499 13.281 1.00 52.41 H new ATOM 0 HE2 TYR A 6 14.438 -1.928 13.056 1.00 34.24 H new ATOM 0 HH TYR A 6 15.370 -3.881 13.497 1.00 24.51 H new ATOM 78 N ALA A 7 15.766 0.763 10.016 1.00 33.31 N ATOM 79 CA ALA A 7 15.129 -0.243 9.175 1.00 32.45 C ATOM 80 C ALA A 7 15.619 -0.145 7.735 1.00 71.32 C ATOM 81 O ALA A 7 15.514 -1.101 6.966 1.00 53.14 O ATOM 82 CB ALA A 7 13.615 -0.097 9.231 1.00 4.34 C ATOM 0 H ALA A 7 15.126 1.266 10.631 1.00 33.31 H new ATOM 0 HA ALA A 7 15.402 -1.226 9.558 1.00 32.45 H new ATOM 0 HB1 ALA A 7 13.153 -0.855 8.598 1.00 4.34 H new ATOM 0 HB2 ALA A 7 13.275 -0.226 10.259 1.00 4.34 H new ATOM 0 HB3 ALA A 7 13.332 0.894 8.876 1.00 4.34 H new ATOM 88 N LYS A 8 16.154 1.016 7.375 1.00 42.32 N ATOM 89 CA LYS A 8 16.662 1.240 6.026 1.00 15.33 C ATOM 90 C LYS A 8 17.502 0.057 5.558 1.00 61.23 C ATOM 91 O LYS A 8 17.090 -0.700 4.679 1.00 73.04 O ATOM 92 CB LYS A 8 17.496 2.522 5.979 1.00 12.45 C ATOM 93 CG LYS A 8 17.830 2.980 4.570 1.00 34.31 C ATOM 94 CD LYS A 8 16.602 3.514 3.852 1.00 51.31 C ATOM 95 CE LYS A 8 16.645 3.199 2.365 1.00 73.24 C ATOM 96 NZ LYS A 8 15.573 3.911 1.615 1.00 33.24 N ATOM 0 H LYS A 8 16.247 1.818 7.999 1.00 42.32 H new ATOM 0 HA LYS A 8 15.809 1.345 5.356 1.00 15.33 H new ATOM 0 HB2 LYS A 8 16.954 3.317 6.491 1.00 12.45 H new ATOM 0 HB3 LYS A 8 18.423 2.362 6.529 1.00 12.45 H new ATOM 0 HG2 LYS A 8 18.595 3.755 4.610 1.00 34.31 H new ATOM 0 HG3 LYS A 8 18.249 2.147 4.005 1.00 34.31 H new ATOM 0 HD2 LYS A 8 15.704 3.079 4.291 1.00 51.31 H new ATOM 0 HD3 LYS A 8 16.536 4.593 3.995 1.00 51.31 H new ATOM 0 HE2 LYS A 8 17.618 3.480 1.962 1.00 73.24 H new ATOM 0 HE3 LYS A 8 16.538 2.124 2.218 1.00 73.24 H new ATOM 0 HZ1 LYS A 8 15.637 3.670 0.605 1.00 33.24 H new ATOM 0 HZ2 LYS A 8 14.643 3.624 1.982 1.00 33.24 H new ATOM 0 HZ3 LYS A 8 15.690 4.938 1.734 1.00 33.24 H new ATOM 110 N ARG A 9 18.681 -0.097 6.151 1.00 63.41 N ATOM 111 CA ARG A 9 19.579 -1.189 5.794 1.00 62.11 C ATOM 112 C ARG A 9 18.888 -2.539 5.965 1.00 65.04 C ATOM 113 O ARG A 9 18.735 -3.295 5.004 1.00 2.44 O ATOM 114 CB ARG A 9 20.844 -1.139 6.653 1.00 60.21 C ATOM 115 CG ARG A 9 20.641 -0.458 7.996 1.00 4.33 C ATOM 116 CD ARG A 9 21.031 1.011 7.940 1.00 2.13 C ATOM 117 NE ARG A 9 22.240 1.286 8.712 1.00 44.33 N ATOM 118 CZ ARG A 9 22.539 2.482 9.208 1.00 22.42 C ATOM 119 NH1 ARG A 9 21.721 3.507 9.015 1.00 33.34 N ATOM 120 NH2 ARG A 9 23.659 2.653 9.900 1.00 54.22 N ATOM 0 H ARG A 9 19.037 0.520 6.881 1.00 63.41 H new ATOM 0 HA ARG A 9 19.855 -1.071 4.746 1.00 62.11 H new ATOM 0 HB2 ARG A 9 21.200 -2.156 6.821 1.00 60.21 H new ATOM 0 HB3 ARG A 9 21.626 -0.614 6.104 1.00 60.21 H new ATOM 0 HG2 ARG A 9 19.597 -0.547 8.296 1.00 4.33 H new ATOM 0 HG3 ARG A 9 21.236 -0.965 8.756 1.00 4.33 H new ATOM 0 HD2 ARG A 9 21.189 1.305 6.902 1.00 2.13 H new ATOM 0 HD3 ARG A 9 20.211 1.619 8.322 1.00 2.13 H new ATOM 0 HE ARG A 9 22.890 0.518 8.880 1.00 44.33 H new ATOM 0 HH11 ARG A 9 20.859 3.379 8.485 1.00 33.34 H new ATOM 0 HH12 ARG A 9 21.953 4.424 9.397 1.00 33.34 H new ATOM 0 HH21 ARG A 9 24.290 1.866 10.051 1.00 54.22 H new ATOM 0 HH22 ARG A 9 23.888 3.571 10.281 1.00 54.22 H new ATOM 134 N ILE A 10 18.475 -2.835 7.192 1.00 13.01 N ATOM 135 CA ILE A 10 17.800 -4.093 7.488 1.00 43.12 C ATOM 136 C ILE A 10 16.910 -4.526 6.328 1.00 44.55 C ATOM 137 O ILE A 10 17.210 -5.494 5.630 1.00 40.23 O ATOM 138 CB ILE A 10 16.945 -3.987 8.764 1.00 10.42 C ATOM 139 CG1 ILE A 10 17.613 -3.053 9.776 1.00 61.13 C ATOM 140 CG2 ILE A 10 16.726 -5.364 9.371 1.00 32.40 C ATOM 141 CD1 ILE A 10 19.083 -3.341 9.984 1.00 23.14 C ATOM 0 H ILE A 10 18.596 -2.221 7.998 1.00 13.01 H new ATOM 0 HA ILE A 10 18.579 -4.839 7.644 1.00 43.12 H new ATOM 0 HB ILE A 10 15.974 -3.570 8.499 1.00 10.42 H new ATOM 0 HG12 ILE A 10 17.497 -2.023 9.439 1.00 61.13 H new ATOM 0 HG13 ILE A 10 17.096 -3.136 10.732 1.00 61.13 H new ATOM 0 HG21 ILE A 10 16.120 -5.272 10.272 1.00 32.40 H new ATOM 0 HG22 ILE A 10 16.212 -6.001 8.651 1.00 32.40 H new ATOM 0 HG23 ILE A 10 17.689 -5.807 9.625 1.00 32.40 H new ATOM 0 HD11 ILE A 10 19.491 -2.641 10.713 1.00 23.14 H new ATOM 0 HD12 ILE A 10 19.206 -4.360 10.351 1.00 23.14 H new ATOM 0 HD13 ILE A 10 19.613 -3.229 9.038 1.00 23.14 H new ATOM 153 N ALA A 11 15.815 -3.800 6.126 1.00 3.24 N ATOM 154 CA ALA A 11 14.883 -4.106 5.048 1.00 4.02 C ATOM 155 C ALA A 11 15.619 -4.628 3.819 1.00 71.33 C ATOM 156 O ALA A 11 15.223 -5.632 3.228 1.00 31.50 O ATOM 157 CB ALA A 11 14.065 -2.874 4.692 1.00 1.31 C ATOM 0 H ALA A 11 15.552 -2.996 6.695 1.00 3.24 H new ATOM 0 HA ALA A 11 14.208 -4.888 5.395 1.00 4.02 H new ATOM 0 HB1 ALA A 11 13.373 -3.117 3.886 1.00 1.31 H new ATOM 0 HB2 ALA A 11 13.502 -2.546 5.566 1.00 1.31 H new ATOM 0 HB3 ALA A 11 14.732 -2.075 4.369 1.00 1.31 H new ATOM 163 N GLU A 12 16.691 -3.940 3.439 1.00 54.43 N ATOM 164 CA GLU A 12 17.480 -4.335 2.278 1.00 54.31 C ATOM 165 C GLU A 12 18.100 -5.713 2.485 1.00 24.25 C ATOM 166 O GLU A 12 17.794 -6.659 1.760 1.00 3.02 O ATOM 167 CB GLU A 12 18.578 -3.305 2.005 1.00 12.43 C ATOM 168 CG GLU A 12 18.269 -2.380 0.840 1.00 41.31 C ATOM 169 CD GLU A 12 19.519 -1.911 0.120 1.00 12.13 C ATOM 170 OE1 GLU A 12 20.382 -1.290 0.775 1.00 22.34 O ATOM 171 OE2 GLU A 12 19.633 -2.164 -1.097 1.00 64.00 O ATOM 0 H GLU A 12 17.033 -3.107 3.918 1.00 54.43 H new ATOM 0 HA GLU A 12 16.814 -4.381 1.417 1.00 54.31 H new ATOM 0 HB2 GLU A 12 18.734 -2.706 2.902 1.00 12.43 H new ATOM 0 HB3 GLU A 12 19.513 -3.828 1.805 1.00 12.43 H new ATOM 0 HG2 GLU A 12 17.619 -2.896 0.133 1.00 41.31 H new ATOM 0 HG3 GLU A 12 17.718 -1.513 1.205 1.00 41.31 H new ATOM 178 N ALA A 13 18.975 -5.818 3.481 1.00 73.01 N ATOM 179 CA ALA A 13 19.638 -7.080 3.786 1.00 54.15 C ATOM 180 C ALA A 13 18.623 -8.203 3.969 1.00 74.15 C ATOM 181 O ALA A 13 18.959 -9.381 3.854 1.00 64.21 O ATOM 182 CB ALA A 13 20.499 -6.936 5.031 1.00 20.25 C ATOM 0 H ALA A 13 19.241 -5.044 4.090 1.00 73.01 H new ATOM 0 HA ALA A 13 20.279 -7.339 2.943 1.00 54.15 H new ATOM 0 HB1 ALA A 13 20.988 -7.886 5.247 1.00 20.25 H new ATOM 0 HB2 ALA A 13 21.255 -6.168 4.864 1.00 20.25 H new ATOM 0 HB3 ALA A 13 19.872 -6.650 5.876 1.00 20.25 H new ATOM 188 N MET A 14 17.379 -7.830 4.254 1.00 24.23 N ATOM 189 CA MET A 14 16.315 -8.808 4.453 1.00 44.53 C ATOM 190 C MET A 14 15.550 -9.049 3.156 1.00 51.45 C ATOM 191 O MET A 14 14.430 -9.558 3.171 1.00 53.14 O ATOM 192 CB MET A 14 15.355 -8.333 5.545 1.00 52.23 C ATOM 193 CG MET A 14 15.978 -8.301 6.931 1.00 62.42 C ATOM 194 SD MET A 14 14.973 -9.151 8.164 1.00 45.14 S ATOM 195 CE MET A 14 15.932 -8.852 9.647 1.00 44.55 C ATOM 0 H MET A 14 17.083 -6.859 4.352 1.00 24.23 H new ATOM 0 HA MET A 14 16.772 -9.747 4.765 1.00 44.53 H new ATOM 0 HB2 MET A 14 14.997 -7.335 5.293 1.00 52.23 H new ATOM 0 HB3 MET A 14 14.484 -8.989 5.562 1.00 52.23 H new ATOM 0 HG2 MET A 14 16.965 -8.762 6.892 1.00 62.42 H new ATOM 0 HG3 MET A 14 16.122 -7.265 7.237 1.00 62.42 H new ATOM 0 HE1 MET A 14 15.766 -9.662 10.357 1.00 44.55 H new ATOM 0 HE2 MET A 14 16.991 -8.804 9.392 1.00 44.55 H new ATOM 0 HE3 MET A 14 15.623 -7.908 10.096 1.00 44.55 H new