USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 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+ -108:sc= 0.0297 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 29:sc= 1.14 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.967 1.129 -0.134 1.00 11.43 N ATOM 2 CA ASP A 1 2.263 0.131 -0.930 1.00 60.20 C ATOM 3 C ASP A 1 3.098 -1.138 -1.072 1.00 32.23 C ATOM 4 O ASP A 1 4.326 -1.081 -1.147 1.00 34.34 O ATOM 5 CB ASP A 1 1.929 0.693 -2.313 1.00 14.15 C ATOM 6 CG ASP A 1 0.980 -0.201 -3.087 1.00 42.32 C ATOM 7 OD1 ASP A 1 0.020 -0.717 -2.478 1.00 21.13 O ATOM 8 OD2 ASP A 1 1.198 -0.383 -4.303 1.00 74.11 O ATOM 0 H1 ASP A 1 2.512 1.214 0.797 1.00 11.43 H new ATOM 0 H2 ASP A 1 3.958 0.838 -0.010 1.00 11.43 H new ATOM 0 H3 ASP A 1 2.934 2.047 -0.621 1.00 11.43 H new ATOM 0 HA ASP A 1 1.336 -0.120 -0.415 1.00 60.20 H new ATOM 0 HB2 ASP A 1 1.483 1.682 -2.202 1.00 14.15 H new ATOM 0 HB3 ASP A 1 2.850 0.820 -2.882 1.00 14.15 H new ATOM 13 N CYS A 2 2.424 -2.283 -1.107 1.00 12.23 N ATOM 14 CA CYS A 2 3.102 -3.567 -1.238 1.00 1.44 C ATOM 15 C CYS A 2 2.125 -4.657 -1.669 1.00 1.40 C ATOM 16 O CYS A 2 0.956 -4.385 -1.943 1.00 13.23 O ATOM 17 CB CYS A 2 3.764 -3.955 0.086 1.00 42.40 C ATOM 18 SG CYS A 2 2.833 -3.436 1.563 1.00 31.13 S ATOM 0 H CYS A 2 1.408 -2.348 -1.046 1.00 12.23 H new ATOM 0 HA CYS A 2 3.870 -3.468 -2.005 1.00 1.44 H new ATOM 0 HB2 CYS A 2 3.892 -5.037 0.112 1.00 42.40 H new ATOM 0 HB3 CYS A 2 4.760 -3.515 0.124 1.00 42.40 H new ATOM 23 N CYS A 3 2.613 -5.891 -1.727 1.00 72.21 N ATOM 24 CA CYS A 3 1.785 -7.023 -2.125 1.00 33.21 C ATOM 25 C CYS A 3 1.887 -8.156 -1.108 1.00 31.04 C ATOM 26 O CYS A 3 2.747 -9.037 -1.184 1.00 52.44 O ATOM 27 CB CYS A 3 2.202 -7.526 -3.508 1.00 60.12 C ATOM 28 SG CYS A 3 1.048 -8.730 -4.241 1.00 70.10 S ATOM 0 H CYS A 3 3.578 -6.133 -1.503 1.00 72.21 H new ATOM 0 HA CYS A 3 0.749 -6.686 -2.165 1.00 33.21 H new ATOM 0 HB2 CYS A 3 2.295 -6.673 -4.180 1.00 60.12 H new ATOM 0 HB3 CYS A 3 3.189 -7.983 -3.434 1.00 60.12 H new HETATM 33 N HYP A 4 0.982 -8.144 -0.114 1.00 40.12 N HETATM 34 CA HYP A 4 1.337 -8.463 1.267 1.00 61.45 C HETATM 35 C HYP A 4 1.518 -9.956 1.511 1.00 25.54 C HETATM 36 O HYP A 4 0.562 -10.731 1.532 1.00 34.25 O HETATM 37 CB HYP A 4 0.142 -7.946 2.056 1.00 14.23 C HETATM 38 CG HYP A 4 -0.362 -6.795 1.256 1.00 4.55 C HETATM 39 CD HYP A 4 0.032 -7.020 -0.180 1.00 41.23 C HETATM 40 OD1 HYP A 4 0.219 -5.584 1.693 1.00 13.30 O HETATM 0 HD23 HYP A 4 0.493 -6.132 -0.612 1.00 41.23 H new HETATM 0 HD22 HYP A 4 -0.832 -7.263 -0.798 1.00 41.23 H new HETATM 0 HG HYP A 4 -1.444 -6.726 1.371 1.00 4.55 H new HETATM 0 HD1 HYP A 4 1.108 -5.763 2.064 1.00 13.30 H new HETATM 0 HB3 HYP A 4 -0.622 -8.715 2.170 1.00 14.23 H new HETATM 0 HB2 HYP A 4 0.433 -7.635 3.059 1.00 14.23 H new HETATM 0 HA HYP A 4 2.292 -8.019 1.547 1.00 61.45 H new ATOM 48 N CYS A 5 2.770 -10.348 1.727 1.00 50.41 N ATOM 49 CA CYS A 5 3.099 -11.740 2.006 1.00 22.02 C ATOM 50 C CYS A 5 3.134 -12.000 3.510 1.00 55.24 C ATOM 51 O CYS A 5 3.136 -11.086 4.338 1.00 43.25 O ATOM 52 CB CYS A 5 4.449 -12.101 1.384 1.00 24.42 C ATOM 53 SG CYS A 5 4.324 -13.025 -0.181 1.00 53.53 S ATOM 0 H CYS A 5 3.573 -9.720 1.714 1.00 50.41 H new ATOM 0 HA CYS A 5 2.324 -12.366 1.565 1.00 22.02 H new ATOM 0 HB2 CYS A 5 5.013 -11.185 1.208 1.00 24.42 H new ATOM 0 HB3 CYS A 5 5.019 -12.694 2.099 1.00 24.42 H new HETATM 58 N HYP A 6 3.161 -13.289 3.888 1.00 42.02 N HETATM 59 CA HYP A 6 2.381 -13.786 5.019 1.00 3.50 C HETATM 60 C HYP A 6 2.984 -13.423 6.371 1.00 71.30 C HETATM 61 O HYP A 6 2.442 -13.743 7.428 1.00 34.33 O HETATM 62 CB HYP A 6 2.413 -15.296 4.820 1.00 11.45 C HETATM 63 CG HYP A 6 2.503 -15.474 3.345 1.00 74.45 C HETATM 64 CD HYP A 6 3.153 -14.244 2.766 1.00 21.45 C HETATM 65 OD1 HYP A 6 1.219 -15.610 2.773 1.00 72.11 O HETATM 0 HD23 HYP A 6 2.591 -13.857 1.916 1.00 21.45 H new HETATM 0 HD22 HYP A 6 4.162 -14.454 2.412 1.00 21.45 H new HETATM 0 HG HYP A 6 3.080 -16.373 3.129 1.00 74.45 H new HETATM 0 HD1 HYP A 6 1.303 -15.724 1.803 1.00 72.11 H new HETATM 0 HB3 HYP A 6 3.267 -15.745 5.327 1.00 11.45 H new HETATM 0 HB2 HYP A 6 1.518 -15.769 5.223 1.00 11.45 H new HETATM 0 HA HYP A 6 1.381 -13.352 5.038 1.00 3.50 H new ATOM 73 N ALA A 7 4.110 -12.719 6.319 1.00 31.24 N ATOM 74 CA ALA A 7 4.786 -12.271 7.530 1.00 5.40 C ATOM 75 C ALA A 7 4.212 -10.946 8.022 1.00 73.55 C ATOM 76 O ALA A 7 3.984 -10.763 9.216 1.00 11.25 O ATOM 77 CB ALA A 7 6.282 -12.139 7.281 1.00 33.22 C ATOM 0 H ALA A 7 4.573 -12.447 5.452 1.00 31.24 H new ATOM 0 HA ALA A 7 4.621 -13.019 8.306 1.00 5.40 H new ATOM 0 HB1 ALA A 7 6.775 -11.804 8.194 1.00 33.22 H new ATOM 0 HB2 ALA A 7 6.688 -13.106 6.984 1.00 33.22 H new ATOM 0 HB3 ALA A 7 6.456 -11.413 6.487 1.00 33.22 H new ATOM 83 N GLY A 8 3.980 -10.025 7.091 1.00 32.31 N ATOM 84 CA GLY A 8 3.434 -8.729 7.450 1.00 23.30 C ATOM 85 C GLY A 8 4.513 -7.719 7.787 1.00 62.31 C ATOM 86 O GLY A 8 4.347 -6.522 7.554 1.00 71.51 O ATOM 0 H GLY A 8 4.160 -10.153 6.095 1.00 32.31 H new ATOM 0 HA2 GLY A 8 2.831 -8.351 6.624 1.00 23.30 H new ATOM 0 HA3 GLY A 8 2.767 -8.843 8.305 1.00 23.30 H new ATOM 90 N ALA A 9 5.622 -8.202 8.339 1.00 51.15 N ATOM 91 CA ALA A 9 6.732 -7.333 8.708 1.00 42.32 C ATOM 92 C ALA A 9 7.441 -6.792 7.471 1.00 63.33 C ATOM 93 O ALA A 9 7.203 -5.660 7.051 1.00 4.55 O ATOM 94 CB ALA A 9 7.714 -8.080 9.597 1.00 24.43 C ATOM 0 H ALA A 9 5.775 -9.190 8.540 1.00 51.15 H new ATOM 0 HA ALA A 9 6.329 -6.486 9.263 1.00 42.32 H new ATOM 0 HB1 ALA A 9 8.538 -7.419 9.865 1.00 24.43 H new ATOM 0 HB2 ALA A 9 7.206 -8.411 10.502 1.00 24.43 H new ATOM 0 HB3 ALA A 9 8.103 -8.946 9.062 1.00 24.43 H new ATOM 100 N VAL A 10 8.314 -7.610 6.890 1.00 4.43 N ATOM 101 CA VAL A 10 9.058 -7.214 5.701 1.00 43.54 C ATOM 102 C VAL A 10 8.509 -7.901 4.455 1.00 5.32 C ATOM 103 O VAL A 10 8.870 -7.551 3.331 1.00 12.02 O ATOM 104 CB VAL A 10 10.556 -7.545 5.839 1.00 70.43 C ATOM 105 CG1 VAL A 10 11.341 -6.968 4.670 1.00 31.55 C ATOM 106 CG2 VAL A 10 11.096 -7.027 7.163 1.00 43.52 C ATOM 0 H VAL A 10 8.523 -8.551 7.224 1.00 4.43 H new ATOM 0 HA VAL A 10 8.941 -6.135 5.599 1.00 43.54 H new ATOM 0 HB VAL A 10 10.674 -8.629 5.824 1.00 70.43 H new ATOM 0 HG11 VAL A 10 12.397 -7.212 4.785 1.00 31.55 H new ATOM 0 HG12 VAL A 10 10.970 -7.393 3.737 1.00 31.55 H new ATOM 0 HG13 VAL A 10 11.219 -5.885 4.649 1.00 31.55 H new ATOM 0 HG21 VAL A 10 12.156 -7.270 7.244 1.00 43.52 H new ATOM 0 HG22 VAL A 10 10.967 -5.946 7.211 1.00 43.52 H new ATOM 0 HG23 VAL A 10 10.553 -7.494 7.985 1.00 43.52 H new ATOM 116 N ARG A 11 7.635 -8.880 4.663 1.00 3.11 N ATOM 117 CA ARG A 11 7.037 -9.617 3.557 1.00 73.20 C ATOM 118 C ARG A 11 6.128 -8.713 2.730 1.00 73.04 C ATOM 119 O ARG A 11 5.697 -9.081 1.636 1.00 2.41 O ATOM 120 CB ARG A 11 6.241 -10.813 4.084 1.00 3.13 C ATOM 121 CG ARG A 11 7.058 -12.090 4.187 1.00 25.40 C ATOM 122 CD ARG A 11 7.628 -12.497 2.837 1.00 25.12 C ATOM 123 NE ARG A 11 7.149 -13.810 2.413 1.00 15.34 N ATOM 124 CZ ARG A 11 7.772 -14.566 1.517 1.00 50.12 C ATOM 125 NH1 ARG A 11 8.895 -14.142 0.953 1.00 55.02 N ATOM 126 NH2 ARG A 11 7.273 -15.749 1.183 1.00 71.20 N ATOM 0 H ARG A 11 7.325 -9.181 5.587 1.00 3.11 H new ATOM 0 HA ARG A 11 7.842 -9.978 2.917 1.00 73.20 H new ATOM 0 HB2 ARG A 11 5.841 -10.567 5.068 1.00 3.13 H new ATOM 0 HB3 ARG A 11 5.389 -10.989 3.428 1.00 3.13 H new ATOM 0 HG2 ARG A 11 7.871 -11.946 4.898 1.00 25.40 H new ATOM 0 HG3 ARG A 11 6.432 -12.893 4.576 1.00 25.40 H new ATOM 0 HD2 ARG A 11 7.355 -11.753 2.089 1.00 25.12 H new ATOM 0 HD3 ARG A 11 8.717 -12.509 2.892 1.00 25.12 H new ATOM 0 HE ARG A 11 6.288 -14.166 2.828 1.00 15.34 H new ATOM 0 HH11 ARG A 11 9.282 -13.233 1.207 1.00 55.02 H new ATOM 0 HH12 ARG A 11 9.372 -14.725 0.265 1.00 55.02 H new ATOM 0 HH21 ARG A 11 6.410 -16.079 1.615 1.00 71.20 H new ATOM 0 HH22 ARG A 11 7.753 -16.329 0.494 1.00 71.20 H new ATOM 140 N CYS A 12 5.839 -7.529 3.259 1.00 2.11 N ATOM 141 CA CYS A 12 4.981 -6.572 2.571 1.00 10.14 C ATOM 142 C CYS A 12 5.751 -5.840 1.476 1.00 71.23 C ATOM 143 O CYS A 12 6.102 -4.670 1.626 1.00 44.14 O ATOM 144 CB CYS A 12 4.407 -5.562 3.567 1.00 33.55 C ATOM 145 SG CYS A 12 2.881 -4.744 3.001 1.00 71.32 S ATOM 0 H CYS A 12 6.187 -7.209 4.163 1.00 2.11 H new ATOM 0 HA CYS A 12 4.162 -7.123 2.109 1.00 10.14 H new ATOM 0 HB2 CYS A 12 4.205 -6.072 4.509 1.00 33.55 H new ATOM 0 HB3 CYS A 12 5.160 -4.801 3.771 1.00 33.55 H new ATOM 150 N ARG A 13 6.009 -6.538 0.375 1.00 71.14 N ATOM 151 CA ARG A 13 6.738 -5.956 -0.746 1.00 15.21 C ATOM 152 C ARG A 13 6.042 -6.268 -2.068 1.00 11.53 C ATOM 153 O ARG A 13 5.389 -7.302 -2.209 1.00 10.31 O ATOM 154 CB ARG A 13 8.174 -6.482 -0.777 1.00 13.14 C ATOM 155 CG ARG A 13 8.815 -6.583 0.598 1.00 51.22 C ATOM 156 CD ARG A 13 10.290 -6.941 0.500 1.00 55.33 C ATOM 157 NE ARG A 13 10.518 -8.083 -0.381 1.00 41.24 N ATOM 158 CZ ARG A 13 11.726 -8.514 -0.727 1.00 70.12 C ATOM 159 NH1 ARG A 13 12.809 -7.902 -0.268 1.00 53.43 N ATOM 160 NH2 ARG A 13 11.853 -9.560 -1.533 1.00 74.43 N ATOM 0 H ARG A 13 5.724 -7.507 0.235 1.00 71.14 H new ATOM 0 HA ARG A 13 6.758 -4.874 -0.612 1.00 15.21 H new ATOM 0 HB2 ARG A 13 8.182 -7.466 -1.245 1.00 13.14 H new ATOM 0 HB3 ARG A 13 8.779 -5.826 -1.403 1.00 13.14 H new ATOM 0 HG2 ARG A 13 8.704 -5.634 1.123 1.00 51.22 H new ATOM 0 HG3 ARG A 13 8.295 -7.337 1.189 1.00 51.22 H new ATOM 0 HD2 ARG A 13 10.848 -6.081 0.130 1.00 55.33 H new ATOM 0 HD3 ARG A 13 10.675 -7.167 1.494 1.00 55.33 H new ATOM 0 HE ARG A 13 9.706 -8.577 -0.751 1.00 41.24 H new ATOM 0 HH11 ARG A 13 12.716 -7.098 0.353 1.00 53.43 H new ATOM 0 HH12 ARG A 13 13.735 -8.235 -0.535 1.00 53.43 H new ATOM 0 HH21 ARG A 13 11.023 -10.034 -1.888 1.00 74.43 H new ATOM 0 HH22 ARG A 13 12.781 -9.890 -1.798 1.00 74.43 H new ATOM 174 N PHE A 14 6.186 -5.366 -3.033 1.00 50.12 N ATOM 175 CA PHE A 14 5.570 -5.544 -4.343 1.00 44.42 C ATOM 176 C PHE A 14 6.142 -6.768 -5.051 1.00 64.23 C ATOM 177 O PHE A 14 5.475 -7.389 -5.878 1.00 53.30 O ATOM 178 CB PHE A 14 5.784 -4.297 -5.204 1.00 1.30 C ATOM 179 CG PHE A 14 4.995 -4.308 -6.482 1.00 63.31 C ATOM 180 CD1 PHE A 14 3.635 -4.043 -6.475 1.00 23.51 C ATOM 181 CD2 PHE A 14 5.614 -4.585 -7.691 1.00 12.41 C ATOM 182 CE1 PHE A 14 2.906 -4.053 -7.649 1.00 45.13 C ATOM 183 CE2 PHE A 14 4.890 -4.595 -8.868 1.00 63.14 C ATOM 184 CZ PHE A 14 3.535 -4.330 -8.847 1.00 72.25 C ATOM 0 H PHE A 14 6.723 -4.505 -2.933 1.00 50.12 H new ATOM 0 HA PHE A 14 4.501 -5.697 -4.196 1.00 44.42 H new ATOM 0 HB2 PHE A 14 5.511 -3.415 -4.625 1.00 1.30 H new ATOM 0 HB3 PHE A 14 6.844 -4.207 -5.442 1.00 1.30 H new ATOM 0 HD1 PHE A 14 3.139 -3.826 -5.541 1.00 23.51 H new ATOM 0 HD2 PHE A 14 6.673 -4.795 -7.713 1.00 12.41 H new ATOM 0 HE1 PHE A 14 1.846 -3.845 -7.630 1.00 45.13 H new ATOM 0 HE2 PHE A 14 5.384 -4.810 -9.804 1.00 63.14 H new ATOM 0 HZ PHE A 14 2.968 -4.339 -9.766 1.00 72.25 H new ATOM 194 N ALA A 15 7.384 -7.109 -4.721 1.00 34.53 N ATOM 195 CA ALA A 15 8.046 -8.260 -5.323 1.00 13.11 C ATOM 196 C ALA A 15 7.275 -9.546 -5.043 1.00 52.52 C ATOM 197 O ALA A 15 7.232 -10.450 -5.878 1.00 24.25 O ATOM 198 CB ALA A 15 9.473 -8.376 -4.809 1.00 42.24 C ATOM 0 H ALA A 15 7.952 -6.604 -4.040 1.00 34.53 H new ATOM 0 HA ALA A 15 8.071 -8.110 -6.402 1.00 13.11 H new ATOM 0 HB1 ALA A 15 9.956 -9.240 -5.267 1.00 42.24 H new ATOM 0 HB2 ALA A 15 10.027 -7.473 -5.065 1.00 42.24 H new ATOM 0 HB3 ALA A 15 9.461 -8.499 -3.726 1.00 42.24 H new ATOM 204 N CYS A 16 6.667 -9.621 -3.864 1.00 52.31 N ATOM 205 CA CYS A 16 5.898 -10.796 -3.473 1.00 70.01 C ATOM 206 C CYS A 16 4.854 -11.140 -4.532 1.00 21.13 C ATOM 207 O CYS A 16 4.547 -12.311 -4.759 1.00 51.43 O ATOM 208 CB CYS A 16 5.214 -10.559 -2.125 1.00 43.21 C ATOM 209 SG CYS A 16 3.978 -11.823 -1.686 1.00 4.14 S ATOM 0 H CYS A 16 6.692 -8.881 -3.162 1.00 52.31 H new ATOM 0 HA CYS A 16 6.587 -11.636 -3.380 1.00 70.01 H new ATOM 0 HB2 CYS A 16 5.975 -10.524 -1.345 1.00 43.21 H new ATOM 0 HB3 CYS A 16 4.729 -9.583 -2.142 1.00 43.21 H new ATOM 214 N CYS A 17 4.312 -10.112 -5.176 1.00 63.23 N ATOM 215 CA CYS A 17 3.303 -10.304 -6.211 1.00 0.32 C ATOM 216 C CYS A 17 3.878 -11.074 -7.396 1.00 21.32 C ATOM 217 O CYS A 17 4.808 -10.613 -8.056 1.00 63.24 O ATOM 218 CB CYS A 17 2.762 -8.952 -6.681 1.00 61.24 C ATOM 219 SG CYS A 17 1.032 -8.637 -6.205 1.00 4.23 S ATOM 0 H CYS A 17 4.555 -9.137 -4.999 1.00 63.23 H new ATOM 0 HA CYS A 17 2.487 -10.887 -5.784 1.00 0.32 H new ATOM 0 HB2 CYS A 17 3.390 -8.160 -6.273 1.00 61.24 H new ATOM 0 HB3 CYS A 17 2.845 -8.897 -7.766 1.00 61.24 H new HETATM 224 N NH2 A 18 3.317 -12.250 -7.658 1.00 61.21 N TER 227 NH2 A 18