USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -81:sc= 0.121 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 0.009 -0.046 -2.238 1.00 43.02 N ATOM 19 CA LYS A 2 -0.865 0.449 -3.294 1.00 24.01 C ATOM 20 C LYS A 2 -2.327 0.393 -2.862 1.00 21.24 C ATOM 21 O LYS A 2 -2.933 -0.678 -2.820 1.00 41.40 O ATOM 22 CB LYS A 2 -0.669 -0.369 -4.573 1.00 42.41 C ATOM 23 CG LYS A 2 0.558 0.035 -5.372 1.00 13.34 C ATOM 24 CD LYS A 2 0.951 -1.040 -6.371 1.00 42.34 C ATOM 25 CE LYS A 2 1.311 -0.439 -7.722 1.00 74.33 C ATOM 26 NZ LYS A 2 0.224 -0.629 -8.721 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.602 1.488 -3.491 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.590 -1.424 -4.311 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.553 -0.262 -5.202 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.359 0.968 -5.899 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.390 0.224 -4.693 1.00 13.34 H new ATOM 0 HD2 LYS A 2 1.800 -1.605 -5.985 1.00 42.34 H new ATOM 0 HD3 LYS A 2 0.128 -1.744 -6.492 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.513 0.625 -7.604 1.00 74.33 H new ATOM 0 HE3 LYS A 2 2.228 -0.899 -8.091 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 0.508 -0.206 -9.628 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 0.048 -1.645 -8.853 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 -0.644 -0.169 -8.381 1.00 51.53 H new ATOM 40 N THR A 3 -2.889 1.555 -2.541 1.00 15.52 N ATOM 41 CA THR A 3 -4.280 1.638 -2.113 1.00 53.32 C ATOM 42 C THR A 3 -5.208 0.972 -3.123 1.00 71.41 C ATOM 43 O THR A 3 -6.279 0.481 -2.765 1.00 32.43 O ATOM 44 CB THR A 3 -4.720 3.101 -1.915 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.688 3.987 -2.360 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.039 3.377 -0.454 1.00 15.42 C ATOM 0 H THR A 3 -2.402 2.451 -2.569 1.00 15.52 H new ATOM 0 HA THR A 3 -4.349 1.113 -1.160 1.00 53.32 H new ATOM 0 HB THR A 3 -5.621 3.270 -2.504 1.00 3.35 H new ATOM 0 HG1 THR A 3 -3.007 4.074 -1.660 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.347 4.416 -0.339 1.00 15.42 H new ATOM 0 HG22 THR A 3 -5.846 2.721 -0.128 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.153 3.192 0.153 1.00 15.42 H new ATOM 54 N ILE A 4 -4.789 0.958 -4.384 1.00 72.43 N ATOM 55 CA ILE A 4 -5.583 0.349 -5.445 1.00 30.21 C ATOM 56 C ILE A 4 -5.790 -1.139 -5.191 1.00 53.51 C ATOM 57 O ILE A 4 -6.767 -1.730 -5.655 1.00 24.42 O ATOM 58 CB ILE A 4 -4.919 0.537 -6.822 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.559 -0.162 -6.856 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.769 2.017 -7.141 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.523 -1.371 -7.764 1.00 71.24 C ATOM 0 H ILE A 4 -3.905 1.361 -4.696 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.550 0.852 -5.445 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.557 0.085 -7.581 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.802 0.550 -7.183 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.292 -0.469 -5.845 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.298 2.133 -8.117 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.752 2.488 -7.154 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.149 2.492 -6.381 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.528 -1.816 -7.738 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.257 -2.103 -7.425 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.758 -1.067 -8.784 1.00 71.24 H new ATOM 73 N LEU A 5 -4.866 -1.743 -4.450 1.00 20.13 N ATOM 74 CA LEU A 5 -4.948 -3.164 -4.132 1.00 54.31 C ATOM 75 C LEU A 5 -6.261 -3.489 -3.427 1.00 41.10 C ATOM 76 O LEU A 5 -6.926 -4.472 -3.755 1.00 54.45 O ATOM 77 CB LEU A 5 -3.767 -3.579 -3.254 1.00 10.23 C ATOM 78 CG LEU A 5 -2.376 -3.357 -3.851 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.309 -3.470 -2.773 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.112 -4.352 -4.972 1.00 23.34 C ATOM 0 H LEU A 5 -4.052 -1.270 -4.058 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.911 -3.723 -5.067 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.829 -3.031 -2.314 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.873 -4.637 -3.014 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.337 -2.351 -4.269 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.326 -3.309 -3.216 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.488 -2.719 -2.004 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.347 -4.463 -2.326 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.118 -4.179 -5.385 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.170 -5.367 -4.579 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.858 -4.223 -5.756 1.00 23.34 H new ATOM 92 N ARG A 6 -6.627 -2.657 -2.458 1.00 71.11 N ATOM 93 CA ARG A 6 -7.861 -2.855 -1.707 1.00 53.00 C ATOM 94 C ARG A 6 -9.062 -2.938 -2.645 1.00 15.40 C ATOM 95 O ARG A 6 -10.043 -3.624 -2.356 1.00 4.20 O ATOM 96 CB ARG A 6 -8.061 -1.718 -0.704 1.00 71.24 C ATOM 97 CG ARG A 6 -7.447 -1.993 0.659 1.00 71.42 C ATOM 98 CD ARG A 6 -8.123 -1.175 1.749 1.00 1.32 C ATOM 99 NE ARG A 6 -7.790 -1.662 3.085 1.00 13.11 N ATOM 100 CZ ARG A 6 -8.283 -1.140 4.202 1.00 74.41 C ATOM 101 NH1 ARG A 6 -9.127 -0.120 4.145 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -7.933 -1.639 5.381 1.00 75.54 N ATOM 0 H ARG A 6 -6.087 -1.840 -2.174 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.779 -3.798 -1.166 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.627 -0.805 -1.111 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.129 -1.536 -0.582 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.535 -3.054 0.892 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.383 -1.759 0.634 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -7.822 -0.131 1.658 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -9.204 -1.208 1.610 1.00 1.32 H new ATOM 0 HE ARG A 6 -7.143 -2.446 3.164 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -9.400 0.266 3.241 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -9.504 0.279 5.005 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -7.284 -2.425 5.430 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -8.313 -1.237 6.238 1.00 75.54 H new ATOM 116 N PHE A 7 -8.977 -2.234 -3.769 1.00 62.32 N ATOM 117 CA PHE A 7 -10.057 -2.226 -4.749 1.00 71.51 C ATOM 118 C PHE A 7 -10.101 -3.541 -5.521 1.00 5.41 C ATOM 119 O PHE A 7 -11.099 -4.262 -5.487 1.00 43.40 O ATOM 120 CB PHE A 7 -9.883 -1.057 -5.722 1.00 55.54 C ATOM 121 CG PHE A 7 -9.979 0.290 -5.063 1.00 32.55 C ATOM 122 CD1 PHE A 7 -8.912 0.798 -4.338 1.00 73.45 C ATOM 123 CD2 PHE A 7 -11.135 1.046 -5.167 1.00 44.34 C ATOM 124 CE1 PHE A 7 -8.997 2.037 -3.731 1.00 34.04 C ATOM 125 CE2 PHE A 7 -11.225 2.286 -4.563 1.00 73.13 C ATOM 126 CZ PHE A 7 -10.155 2.782 -3.843 1.00 22.42 C ATOM 0 H PHE A 7 -8.172 -1.662 -4.024 1.00 62.32 H new ATOM 0 HA PHE A 7 -10.999 -2.107 -4.213 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.914 -1.144 -6.213 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.642 -1.127 -6.501 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.005 0.219 -4.246 1.00 73.45 H new ATOM 0 HD2 PHE A 7 -11.975 0.662 -5.726 1.00 44.34 H new ATOM 0 HE1 PHE A 7 -8.159 2.422 -3.170 1.00 34.04 H new ATOM 0 HE2 PHE A 7 -12.131 2.867 -4.654 1.00 73.13 H new ATOM 0 HZ PHE A 7 -10.224 3.750 -3.369 1.00 22.42 H new ATOM 136 N VAL A 8 -9.011 -3.849 -6.217 1.00 53.12 N ATOM 137 CA VAL A 8 -8.924 -5.077 -6.997 1.00 31.45 C ATOM 138 C VAL A 8 -9.146 -6.303 -6.118 1.00 55.51 C ATOM 139 O VAL A 8 -9.644 -7.329 -6.582 1.00 51.14 O ATOM 140 CB VAL A 8 -7.557 -5.202 -7.696 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.453 -5.432 -6.675 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.585 -6.323 -8.725 1.00 55.23 C ATOM 0 H VAL A 8 -8.176 -3.264 -6.256 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.708 -5.028 -7.753 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.348 -4.267 -8.216 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.495 -5.518 -7.188 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.419 -4.592 -5.981 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.653 -6.351 -6.124 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.611 -6.397 -9.209 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.817 -7.266 -8.230 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.347 -6.110 -9.474 1.00 55.23 H new ATOM 152 N ALA A 9 -8.775 -6.190 -4.848 1.00 65.43 N ATOM 153 CA ALA A 9 -8.936 -7.287 -3.903 1.00 41.13 C ATOM 154 C ALA A 9 -10.390 -7.742 -3.833 1.00 25.11 C ATOM 155 O ALA A 9 -10.677 -8.882 -3.470 1.00 71.55 O ATOM 156 CB ALA A 9 -8.443 -6.874 -2.525 1.00 42.33 C ATOM 0 H ALA A 9 -8.360 -5.348 -4.449 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.336 -8.127 -4.254 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.570 -7.704 -1.830 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.388 -6.605 -2.581 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -9.017 -6.016 -2.175 1.00 42.33 H new ATOM 162 N GLY A 10 -11.304 -6.842 -4.181 1.00 61.41 N ATOM 163 CA GLY A 10 -12.718 -7.169 -4.150 1.00 25.11 C ATOM 164 C GLY A 10 -13.183 -7.849 -5.423 1.00 3.31 C ATOM 165 O GLY A 10 -14.050 -8.724 -5.386 1.00 52.42 O ATOM 0 H GLY A 10 -11.091 -5.892 -4.484 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.919 -7.820 -3.299 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.296 -6.257 -3.997 1.00 25.11 H new ATOM 169 N TYR A 11 -12.611 -7.444 -6.551 1.00 42.22 N ATOM 170 CA TYR A 11 -12.975 -8.017 -7.841 1.00 72.35 C ATOM 171 C TYR A 11 -12.835 -9.535 -7.822 1.00 14.31 C ATOM 172 O TYR A 11 -13.718 -10.258 -8.285 1.00 43.11 O ATOM 173 CB TYR A 11 -12.104 -7.426 -8.949 1.00 61.03 C ATOM 174 CG TYR A 11 -12.297 -8.094 -10.293 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.569 -8.397 -10.763 1.00 43.03 C ATOM 176 CD2 TYR A 11 -11.208 -8.421 -11.091 1.00 33.13 C ATOM 177 CE1 TYR A 11 -13.751 -9.006 -11.989 1.00 4.31 C ATOM 178 CE2 TYR A 11 -11.381 -9.030 -12.320 1.00 14.35 C ATOM 179 CZ TYR A 11 -12.653 -9.321 -12.763 1.00 64.34 C ATOM 180 OH TYR A 11 -12.829 -9.929 -13.986 1.00 61.13 O ATOM 0 H TYR A 11 -11.893 -6.721 -6.598 1.00 42.22 H new ATOM 0 HA TYR A 11 -14.018 -7.770 -8.038 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.326 -6.363 -9.046 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -11.057 -7.508 -8.659 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.430 -8.152 -10.159 1.00 43.03 H new ATOM 0 HD2 TYR A 11 -10.210 -8.196 -10.746 1.00 33.13 H new ATOM 0 HE1 TYR A 11 -14.747 -9.234 -12.340 1.00 4.31 H new ATOM 0 HE2 TYR A 11 -10.524 -9.276 -12.929 1.00 14.35 H new ATOM 0 HH TYR A 11 -11.956 -10.082 -14.404 1.00 61.13 H new ATOM 190 N ASP A 12 -11.718 -10.013 -7.284 1.00 65.02 N ATOM 191 CA ASP A 12 -11.460 -11.446 -7.202 1.00 75.54 C ATOM 192 C ASP A 12 -12.538 -12.146 -6.379 1.00 41.32 C ATOM 193 O ASP A 12 -12.833 -13.321 -6.598 1.00 63.40 O ATOM 194 CB ASP A 12 -10.084 -11.704 -6.588 1.00 50.20 C ATOM 195 CG ASP A 12 -9.589 -13.113 -6.847 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.018 -13.352 -7.932 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -9.773 -13.978 -5.965 1.00 0.04 O ATOM 0 H ASP A 12 -10.976 -9.429 -6.898 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.479 -11.852 -8.213 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.368 -10.990 -6.995 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.131 -11.530 -5.513 1.00 50.20 H new ATOM 202 N ILE A 13 -13.119 -11.416 -5.433 1.00 22.04 N ATOM 203 CA ILE A 13 -14.163 -11.968 -4.578 1.00 12.43 C ATOM 204 C ILE A 13 -15.523 -11.912 -5.265 1.00 51.45 C ATOM 205 O ILE A 13 -16.353 -12.804 -5.096 1.00 22.14 O ATOM 206 CB ILE A 13 -14.246 -11.217 -3.236 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.865 -11.144 -2.581 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.243 -11.896 -2.310 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.293 -12.499 -2.227 1.00 32.12 C ATOM 0 H ILE A 13 -12.885 -10.442 -5.239 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.898 -13.008 -4.387 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.591 -10.201 -3.426 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.178 -10.633 -3.256 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.932 -10.539 -1.677 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.290 -11.354 -1.366 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.228 -11.900 -2.776 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.926 -12.922 -2.123 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.313 -12.371 -1.767 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.959 -13.004 -1.528 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -12.194 -13.100 -3.131 1.00 32.12 H new ATOM 221 N ALA A 14 -15.744 -10.856 -6.041 1.00 52.22 N ATOM 222 CA ALA A 14 -17.002 -10.683 -6.757 1.00 55.53 C ATOM 223 C ALA A 14 -17.107 -11.659 -7.925 1.00 42.14 C ATOM 224 O ALA A 14 -18.205 -12.008 -8.359 1.00 70.44 O ATOM 225 CB ALA A 14 -17.138 -9.251 -7.250 1.00 43.50 C ATOM 0 H ALA A 14 -15.068 -10.107 -6.190 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.817 -10.895 -6.065 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -18.082 -9.138 -7.783 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -17.117 -8.570 -6.399 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.312 -9.018 -7.922 1.00 43.50 H new ATOM 231 N SER A 15 -15.958 -12.095 -8.430 1.00 12.33 N ATOM 232 CA SER A 15 -15.921 -13.027 -9.551 1.00 20.03 C ATOM 233 C SER A 15 -16.533 -14.369 -9.163 1.00 21.21 C ATOM 234 O SER A 15 -17.194 -15.020 -9.972 1.00 23.43 O ATOM 235 CB SER A 15 -14.480 -13.228 -10.026 1.00 21.01 C ATOM 236 OG SER A 15 -14.446 -13.798 -11.323 1.00 30.13 O ATOM 0 H SER A 15 -15.040 -11.818 -8.081 1.00 12.33 H new ATOM 0 HA SER A 15 -16.509 -12.602 -10.365 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.959 -12.271 -10.032 1.00 21.01 H new ATOM 0 HB3 SER A 15 -13.950 -13.875 -9.327 1.00 21.01 H new ATOM 0 HG SER A 15 -13.515 -13.915 -11.605 1.00 30.13 H new