USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 hydrogens (16 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 NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 CYS C :(H bumps) USER MOD NoAdj-H: A 6 HYP H : A 6 HYP N : A 5 CYS C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 28:sc= 1.11 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.693 0.819 0.030 1.00 4.24 N ATOM 2 CA ASP A 1 2.281 0.000 -1.104 1.00 14.44 C ATOM 3 C ASP A 1 3.131 -1.262 -1.200 1.00 61.41 C ATOM 4 O ASP A 1 4.360 -1.194 -1.246 1.00 73.31 O ATOM 5 CB ASP A 1 2.385 0.801 -2.403 1.00 33.13 C ATOM 6 CG ASP A 1 1.151 1.643 -2.664 1.00 45.02 C ATOM 7 OD1 ASP A 1 0.462 1.388 -3.674 1.00 51.40 O ATOM 8 OD2 ASP A 1 0.875 2.556 -1.859 1.00 4.24 O ATOM 0 H1 ASP A 1 2.100 1.672 0.075 1.00 4.24 H new ATOM 0 H2 ASP A 1 2.584 0.275 0.909 1.00 4.24 H new ATOM 0 H3 ASP A 1 3.689 1.095 -0.085 1.00 4.24 H new ATOM 0 HA ASP A 1 1.243 -0.294 -0.950 1.00 14.44 H new ATOM 0 HB2 ASP A 1 3.260 1.449 -2.358 1.00 33.13 H new ATOM 0 HB3 ASP A 1 2.537 0.116 -3.237 1.00 33.13 H new ATOM 13 N CYS A 2 2.469 -2.414 -1.229 1.00 64.34 N ATOM 14 CA CYS A 2 3.163 -3.693 -1.319 1.00 23.33 C ATOM 15 C CYS A 2 2.209 -4.801 -1.756 1.00 52.32 C ATOM 16 O CYS A 2 1.045 -4.546 -2.067 1.00 11.43 O ATOM 17 CB CYS A 2 3.793 -4.051 0.029 1.00 42.21 C ATOM 18 SG CYS A 2 2.829 -3.495 1.471 1.00 32.41 S ATOM 0 H CYS A 2 1.452 -2.488 -1.191 1.00 64.34 H new ATOM 0 HA CYS A 2 3.950 -3.599 -2.068 1.00 23.33 H new ATOM 0 HB2 CYS A 2 3.918 -5.132 0.084 1.00 42.21 H new ATOM 0 HB3 CYS A 2 4.789 -3.612 0.080 1.00 42.21 H new ATOM 23 N CYS A 3 2.710 -6.031 -1.778 1.00 34.31 N ATOM 24 CA CYS A 3 1.903 -7.179 -2.177 1.00 3.41 C ATOM 25 C CYS A 3 1.988 -8.291 -1.136 1.00 35.12 C ATOM 26 O CYS A 3 2.853 -9.169 -1.176 1.00 75.15 O ATOM 27 CB CYS A 3 2.364 -7.703 -3.538 1.00 72.23 C ATOM 28 SG CYS A 3 1.216 -8.892 -4.304 1.00 75.21 S ATOM 0 H CYS A 3 3.671 -6.259 -1.524 1.00 34.31 H new ATOM 0 HA CYS A 3 0.865 -6.855 -2.252 1.00 3.41 H new ATOM 0 HB2 CYS A 3 2.500 -6.858 -4.214 1.00 72.23 H new ATOM 0 HB3 CYS A 3 3.338 -8.178 -3.422 1.00 72.23 H new HETATM 33 N HYP A 4 1.061 -8.264 -0.163 1.00 53.11 N HETATM 34 CA HYP A 4 1.386 -8.555 1.231 1.00 23.00 C HETATM 35 C HYP A 4 1.568 -10.042 1.509 1.00 63.32 C HETATM 36 O HYP A 4 0.621 -10.828 1.480 1.00 72.23 O HETATM 37 CB HYP A 4 0.172 -8.028 1.984 1.00 55.31 C HETATM 38 CG HYP A 4 -0.319 -6.894 1.151 1.00 64.30 C HETATM 39 CD HYP A 4 0.108 -7.146 -0.272 1.00 50.41 C HETATM 40 OD1 HYP A 4 0.247 -5.673 1.577 1.00 50.33 O HETATM 0 HD23 HYP A 4 0.575 -6.264 -0.711 1.00 50.41 H new HETATM 0 HD22 HYP A 4 -0.741 -7.405 -0.904 1.00 50.41 H new HETATM 0 HG HYP A 4 -1.403 -6.826 1.240 1.00 64.30 H new HETATM 0 HD1 HYP A 4 1.125 -5.842 1.979 1.00 50.33 H new HETATM 0 HB3 HYP A 4 -0.591 -8.798 2.096 1.00 55.31 H new HETATM 0 HB2 HYP A 4 0.440 -7.697 2.987 1.00 55.31 H new HETATM 0 HA HYP A 4 2.333 -8.102 1.523 1.00 23.00 H new ATOM 48 N CYS A 5 2.808 -10.415 1.810 1.00 73.11 N ATOM 49 CA CYS A 5 3.134 -11.799 2.130 1.00 32.51 C ATOM 50 C CYS A 5 3.152 -12.019 3.640 1.00 4.31 C ATOM 51 O CYS A 5 3.200 -11.083 4.442 1.00 31.24 O ATOM 52 CB CYS A 5 4.490 -12.177 1.532 1.00 25.21 C ATOM 53 SG CYS A 5 4.392 -12.895 -0.140 1.00 5.45 S ATOM 0 H CYS A 5 3.603 -9.777 1.839 1.00 73.11 H new ATOM 0 HA CYS A 5 2.363 -12.437 1.697 1.00 32.51 H new ATOM 0 HB2 CYS A 5 5.120 -11.288 1.498 1.00 25.21 H new ATOM 0 HB3 CYS A 5 4.981 -12.891 2.194 1.00 25.21 H new HETATM 58 N HYP A 6 3.114 -13.297 4.054 1.00 3.51 N HETATM 59 CA HYP A 6 2.308 -13.721 5.196 1.00 24.42 C HETATM 60 C HYP A 6 2.926 -13.353 6.539 1.00 2.44 C HETATM 61 O HYP A 6 2.368 -13.617 7.604 1.00 55.15 O HETATM 62 CB HYP A 6 2.264 -15.236 5.040 1.00 70.13 C HETATM 63 CG HYP A 6 2.347 -15.460 3.570 1.00 61.34 C HETATM 64 CD HYP A 6 3.060 -14.281 2.960 1.00 71.24 C HETATM 65 OD1 HYP A 6 1.059 -15.547 2.998 1.00 40.10 O HETATM 0 HD23 HYP A 6 2.521 -13.890 2.097 1.00 71.24 H new HETATM 0 HD22 HYP A 6 4.058 -14.552 2.616 1.00 71.24 H new HETATM 0 HG HYP A 6 2.877 -16.393 3.380 1.00 61.34 H new HETATM 0 HD1 HYP A 6 1.139 -15.692 2.032 1.00 40.10 H new HETATM 0 HB3 HYP A 6 3.093 -15.713 5.562 1.00 70.13 H new HETATM 0 HB2 HYP A 6 1.345 -15.652 5.454 1.00 70.13 H new HETATM 0 HA HYP A 6 1.332 -13.235 5.199 1.00 24.42 H new ATOM 73 N ALA A 7 4.085 -12.706 6.472 1.00 43.12 N ATOM 74 CA ALA A 7 4.781 -12.258 7.672 1.00 64.23 C ATOM 75 C ALA A 7 4.221 -10.930 8.168 1.00 11.30 C ATOM 76 O ALA A 7 4.008 -10.743 9.365 1.00 33.22 O ATOM 77 CB ALA A 7 6.274 -12.136 7.401 1.00 13.34 C ATOM 0 H ALA A 7 4.562 -12.480 5.599 1.00 43.12 H new ATOM 0 HA ALA A 7 4.624 -13.002 8.453 1.00 64.23 H new ATOM 0 HB1 ALA A 7 6.782 -11.801 8.305 1.00 13.34 H new ATOM 0 HB2 ALA A 7 6.670 -13.106 7.101 1.00 13.34 H new ATOM 0 HB3 ALA A 7 6.441 -11.414 6.602 1.00 13.34 H new ATOM 83 N GLY A 8 3.985 -10.008 7.239 1.00 32.01 N ATOM 84 CA GLY A 8 3.452 -8.708 7.603 1.00 40.04 C ATOM 85 C GLY A 8 4.541 -7.708 7.936 1.00 0.22 C ATOM 86 O GLY A 8 4.380 -6.508 7.716 1.00 14.10 O ATOM 0 H GLY A 8 4.153 -10.138 6.241 1.00 32.01 H new ATOM 0 HA2 GLY A 8 2.848 -8.323 6.781 1.00 40.04 H new ATOM 0 HA3 GLY A 8 2.789 -8.818 8.461 1.00 40.04 H new ATOM 90 N ALA A 9 5.653 -8.202 8.471 1.00 71.23 N ATOM 91 CA ALA A 9 6.773 -7.343 8.835 1.00 33.31 C ATOM 92 C ALA A 9 7.457 -6.778 7.595 1.00 1.22 C ATOM 93 O ALA A 9 7.212 -5.637 7.204 1.00 14.53 O ATOM 94 CB ALA A 9 7.772 -8.112 9.687 1.00 13.35 C ATOM 0 H ALA A 9 5.802 -9.193 8.662 1.00 71.23 H new ATOM 0 HA ALA A 9 6.384 -6.507 9.416 1.00 33.31 H new ATOM 0 HB1 ALA A 9 8.603 -7.459 9.952 1.00 13.35 H new ATOM 0 HB2 ALA A 9 7.282 -8.462 10.596 1.00 13.35 H new ATOM 0 HB3 ALA A 9 8.147 -8.967 9.125 1.00 13.35 H new ATOM 100 N VAL A 10 8.317 -7.583 6.980 1.00 24.35 N ATOM 101 CA VAL A 10 9.037 -7.163 5.784 1.00 23.12 C ATOM 102 C VAL A 10 8.511 -7.880 4.546 1.00 62.20 C ATOM 103 O VAL A 10 8.909 -7.573 3.422 1.00 0.32 O ATOM 104 CB VAL A 10 10.548 -7.431 5.916 1.00 45.54 C ATOM 105 CG1 VAL A 10 10.828 -8.926 5.917 1.00 43.44 C ATOM 106 CG2 VAL A 10 11.311 -6.738 4.796 1.00 10.23 C ATOM 0 H VAL A 10 8.532 -8.530 7.291 1.00 24.35 H new ATOM 0 HA VAL A 10 8.874 -6.091 5.676 1.00 23.12 H new ATOM 0 HB VAL A 10 10.890 -7.022 6.866 1.00 45.54 H new ATOM 0 HG11 VAL A 10 11.901 -9.095 6.011 1.00 43.44 H new ATOM 0 HG12 VAL A 10 10.312 -9.392 6.756 1.00 43.44 H new ATOM 0 HG13 VAL A 10 10.472 -9.363 4.984 1.00 43.44 H new ATOM 0 HG21 VAL A 10 12.377 -6.938 4.904 1.00 10.23 H new ATOM 0 HG22 VAL A 10 10.967 -7.116 3.833 1.00 10.23 H new ATOM 0 HG23 VAL A 10 11.136 -5.663 4.847 1.00 10.23 H new ATOM 116 N ARG A 11 7.614 -8.837 4.760 1.00 62.25 N ATOM 117 CA ARG A 11 7.034 -9.599 3.660 1.00 35.15 C ATOM 118 C ARG A 11 6.137 -8.714 2.799 1.00 20.14 C ATOM 119 O ARG A 11 5.724 -9.106 1.707 1.00 2.24 O ATOM 120 CB ARG A 11 6.231 -10.784 4.201 1.00 12.22 C ATOM 121 CG ARG A 11 7.038 -12.067 4.312 1.00 40.14 C ATOM 122 CD ARG A 11 7.616 -12.479 2.967 1.00 72.03 C ATOM 123 NE ARG A 11 7.184 -13.817 2.572 1.00 34.12 N ATOM 124 CZ ARG A 11 7.832 -14.568 1.689 1.00 73.04 C ATOM 125 NH1 ARG A 11 8.935 -14.114 1.111 1.00 25.30 N ATOM 126 NH2 ARG A 11 7.376 -15.776 1.382 1.00 51.25 N ATOM 0 H ARG A 11 7.273 -9.103 5.684 1.00 62.25 H new ATOM 0 HA ARG A 11 7.849 -9.973 3.040 1.00 35.15 H new ATOM 0 HB2 ARG A 11 5.837 -10.526 5.184 1.00 12.22 H new ATOM 0 HB3 ARG A 11 5.374 -10.959 3.550 1.00 12.22 H new ATOM 0 HG2 ARG A 11 7.847 -11.929 5.030 1.00 40.14 H new ATOM 0 HG3 ARG A 11 6.403 -12.865 4.697 1.00 40.14 H new ATOM 0 HD2 ARG A 11 7.311 -11.760 2.206 1.00 72.03 H new ATOM 0 HD3 ARG A 11 8.704 -12.449 3.016 1.00 72.03 H new ATOM 0 HE ARG A 11 6.338 -14.196 2.998 1.00 34.12 H new ATOM 0 HH11 ARG A 11 9.288 -13.186 1.344 1.00 25.30 H new ATOM 0 HH12 ARG A 11 9.431 -14.693 0.433 1.00 25.30 H new ATOM 0 HH21 ARG A 11 6.527 -16.128 1.824 1.00 51.25 H new ATOM 0 HH22 ARG A 11 7.874 -16.352 0.704 1.00 51.25 H new ATOM 140 N CYS A 12 5.839 -7.519 3.298 1.00 22.14 N ATOM 141 CA CYS A 12 4.991 -6.578 2.577 1.00 62.24 C ATOM 142 C CYS A 12 5.780 -5.863 1.483 1.00 30.14 C ATOM 143 O CYS A 12 6.239 -4.736 1.671 1.00 21.40 O ATOM 144 CB CYS A 12 4.393 -5.553 3.543 1.00 63.53 C ATOM 145 SG CYS A 12 2.860 -4.774 2.944 1.00 54.30 S ATOM 0 H CYS A 12 6.173 -7.179 4.200 1.00 22.14 H new ATOM 0 HA CYS A 12 4.183 -7.140 2.110 1.00 62.24 H new ATOM 0 HB2 CYS A 12 4.191 -6.042 4.496 1.00 63.53 H new ATOM 0 HB3 CYS A 12 5.132 -4.775 3.734 1.00 63.53 H new ATOM 150 N ARG A 13 5.933 -6.526 0.342 1.00 73.12 N ATOM 151 CA ARG A 13 6.666 -5.955 -0.781 1.00 43.12 C ATOM 152 C ARG A 13 6.020 -6.345 -2.107 1.00 40.44 C ATOM 153 O ARG A 13 5.448 -7.427 -2.237 1.00 22.20 O ATOM 154 CB ARG A 13 8.123 -6.420 -0.756 1.00 4.05 C ATOM 155 CG ARG A 13 8.774 -6.308 0.613 1.00 24.24 C ATOM 156 CD ARG A 13 10.263 -6.612 0.549 1.00 40.01 C ATOM 157 NE ARG A 13 10.541 -7.825 -0.215 1.00 24.32 N ATOM 158 CZ ARG A 13 11.765 -8.216 -0.553 1.00 21.43 C ATOM 159 NH1 ARG A 13 12.818 -7.494 -0.196 1.00 12.31 N ATOM 160 NH2 ARG A 13 11.938 -9.333 -1.249 1.00 14.14 N ATOM 0 H ARG A 13 5.559 -7.459 0.171 1.00 73.12 H new ATOM 0 HA ARG A 13 6.636 -4.869 -0.687 1.00 43.12 H new ATOM 0 HB2 ARG A 13 8.170 -7.457 -1.088 1.00 4.05 H new ATOM 0 HB3 ARG A 13 8.696 -5.830 -1.471 1.00 4.05 H new ATOM 0 HG2 ARG A 13 8.623 -5.303 1.007 1.00 24.24 H new ATOM 0 HG3 ARG A 13 8.290 -6.998 1.305 1.00 24.24 H new ATOM 0 HD2 ARG A 13 10.786 -5.770 0.095 1.00 40.01 H new ATOM 0 HD3 ARG A 13 10.654 -6.723 1.560 1.00 40.01 H new ATOM 0 HE ARG A 13 9.753 -8.404 -0.505 1.00 24.32 H new ATOM 0 HH11 ARG A 13 12.690 -6.636 0.340 1.00 12.31 H new ATOM 0 HH12 ARG A 13 13.756 -7.797 -0.457 1.00 12.31 H new ATOM 0 HH21 ARG A 13 11.131 -9.892 -1.525 1.00 14.14 H new ATOM 0 HH22 ARG A 13 12.878 -9.632 -1.508 1.00 14.14 H new ATOM 174 N PHE A 14 6.115 -5.455 -3.090 1.00 13.32 N ATOM 175 CA PHE A 14 5.538 -5.705 -4.406 1.00 2.52 C ATOM 176 C PHE A 14 6.198 -6.910 -5.069 1.00 21.13 C ATOM 177 O PHE A 14 5.580 -7.604 -5.875 1.00 71.03 O ATOM 178 CB PHE A 14 5.693 -4.470 -5.297 1.00 21.24 C ATOM 179 CG PHE A 14 4.768 -4.465 -6.480 1.00 14.45 C ATOM 180 CD1 PHE A 14 5.128 -5.093 -7.661 1.00 12.23 C ATOM 181 CD2 PHE A 14 3.537 -3.831 -6.410 1.00 44.43 C ATOM 182 CE1 PHE A 14 4.278 -5.090 -8.751 1.00 42.21 C ATOM 183 CE2 PHE A 14 2.684 -3.825 -7.497 1.00 53.31 C ATOM 184 CZ PHE A 14 3.055 -4.454 -8.669 1.00 70.03 C ATOM 0 H PHE A 14 6.586 -4.555 -3.000 1.00 13.32 H new ATOM 0 HA PHE A 14 4.477 -5.920 -4.275 1.00 2.52 H new ATOM 0 HB2 PHE A 14 5.512 -3.576 -4.700 1.00 21.24 H new ATOM 0 HB3 PHE A 14 6.723 -4.414 -5.651 1.00 21.24 H new ATOM 0 HD1 PHE A 14 6.084 -5.591 -7.731 1.00 12.23 H new ATOM 0 HD2 PHE A 14 3.242 -3.337 -5.496 1.00 44.43 H new ATOM 0 HE1 PHE A 14 4.570 -5.584 -9.666 1.00 42.21 H new ATOM 0 HE2 PHE A 14 1.727 -3.328 -7.430 1.00 53.31 H new ATOM 0 HZ PHE A 14 2.390 -4.449 -9.520 1.00 70.03 H new ATOM 194 N ALA A 15 7.458 -7.152 -4.722 1.00 62.14 N ATOM 195 CA ALA A 15 8.202 -8.274 -5.282 1.00 3.31 C ATOM 196 C ALA A 15 7.421 -9.576 -5.142 1.00 14.51 C ATOM 197 O ALA A 15 7.487 -10.448 -6.009 1.00 10.24 O ATOM 198 CB ALA A 15 9.560 -8.396 -4.606 1.00 40.22 C ATOM 0 H ALA A 15 7.985 -6.587 -4.056 1.00 62.14 H new ATOM 0 HA ALA A 15 8.352 -8.084 -6.345 1.00 3.31 H new ATOM 0 HB1 ALA A 15 10.105 -9.238 -5.034 1.00 40.22 H new ATOM 0 HB2 ALA A 15 10.128 -7.479 -4.762 1.00 40.22 H new ATOM 0 HB3 ALA A 15 9.421 -8.559 -3.537 1.00 40.22 H new ATOM 204 N CYS A 16 6.681 -9.701 -4.045 1.00 53.13 N ATOM 205 CA CYS A 16 5.887 -10.897 -3.791 1.00 13.24 C ATOM 206 C CYS A 16 4.883 -11.133 -4.916 1.00 20.25 C ATOM 207 O CYS A 16 4.586 -12.275 -5.267 1.00 75.14 O ATOM 208 CB CYS A 16 5.152 -10.771 -2.455 1.00 32.54 C ATOM 209 SG CYS A 16 5.768 -11.894 -1.159 1.00 5.43 S ATOM 0 H CYS A 16 6.615 -8.989 -3.318 1.00 53.13 H new ATOM 0 HA CYS A 16 6.564 -11.750 -3.747 1.00 13.24 H new ATOM 0 HB2 CYS A 16 5.237 -9.744 -2.101 1.00 32.54 H new ATOM 0 HB3 CYS A 16 4.092 -10.966 -2.616 1.00 32.54 H new ATOM 214 N CYS A 17 4.364 -10.046 -5.476 1.00 44.13 N ATOM 215 CA CYS A 17 3.394 -10.133 -6.561 1.00 3.10 C ATOM 216 C CYS A 17 4.043 -10.681 -7.829 1.00 23.45 C ATOM 217 O CYS A 17 5.150 -10.285 -8.193 1.00 54.51 O ATOM 218 CB CYS A 17 2.786 -8.757 -6.841 1.00 32.34 C ATOM 219 SG CYS A 17 1.073 -8.568 -6.251 1.00 74.30 S ATOM 0 H CYS A 17 4.599 -9.094 -5.196 1.00 44.13 H new ATOM 0 HA CYS A 17 2.603 -10.817 -6.253 1.00 3.10 H new ATOM 0 HB2 CYS A 17 3.407 -7.995 -6.371 1.00 32.34 H new ATOM 0 HB3 CYS A 17 2.812 -8.572 -7.915 1.00 32.34 H new HETATM 224 N NH2 A 18 3.346 -11.596 -8.495 1.00 44.34 N TER 227 NH2 A 18