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 29:sc= 1.16 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.843 0.857 0.201 1.00 44.44 N ATOM 2 CA ASP A 1 2.454 0.147 -1.012 1.00 32.22 C ATOM 3 C ASP A 1 3.242 -1.151 -1.158 1.00 61.10 C ATOM 4 O ASP A 1 4.471 -1.138 -1.242 1.00 14.25 O ATOM 5 CB ASP A 1 2.672 1.032 -2.240 1.00 23.12 C ATOM 6 CG ASP A 1 2.128 0.406 -3.509 1.00 24.11 C ATOM 7 OD1 ASP A 1 1.149 0.946 -4.065 1.00 33.14 O ATOM 8 OD2 ASP A 1 2.683 -0.624 -3.947 1.00 12.50 O ATOM 0 H1 ASP A 1 2.294 1.737 0.279 1.00 44.44 H new ATOM 0 H2 ASP A 1 2.656 0.257 1.030 1.00 44.44 H new ATOM 0 H3 ASP A 1 3.857 1.084 0.160 1.00 44.44 H new ATOM 0 HA ASP A 1 1.395 -0.099 -0.935 1.00 32.22 H new ATOM 0 HB2 ASP A 1 2.191 1.997 -2.079 1.00 23.12 H new ATOM 0 HB3 ASP A 1 3.738 1.224 -2.361 1.00 23.12 H new ATOM 13 N CYS A 2 2.528 -2.271 -1.187 1.00 73.13 N ATOM 14 CA CYS A 2 3.159 -3.578 -1.322 1.00 22.23 C ATOM 15 C CYS A 2 2.142 -4.633 -1.748 1.00 12.32 C ATOM 16 O CYS A 2 0.983 -4.319 -2.020 1.00 54.32 O ATOM 17 CB CYS A 2 3.814 -3.990 -0.002 1.00 1.43 C ATOM 18 SG CYS A 2 2.922 -3.419 1.481 1.00 50.14 S ATOM 0 H CYS A 2 1.511 -2.299 -1.119 1.00 73.13 H new ATOM 0 HA CYS A 2 3.925 -3.505 -2.094 1.00 22.23 H new ATOM 0 HB2 CYS A 2 3.891 -5.077 0.029 1.00 1.43 H new ATOM 0 HB3 CYS A 2 4.831 -3.598 0.025 1.00 1.43 H new ATOM 23 N CYS A 3 2.583 -5.885 -1.803 1.00 4.32 N ATOM 24 CA CYS A 3 1.713 -6.987 -2.195 1.00 42.54 C ATOM 25 C CYS A 3 1.775 -8.119 -1.174 1.00 52.22 C ATOM 26 O CYS A 3 2.597 -9.035 -1.253 1.00 75.02 O ATOM 27 CB CYS A 3 2.110 -7.509 -3.578 1.00 34.55 C ATOM 28 SG CYS A 3 1.120 -6.823 -4.944 1.00 52.02 S ATOM 0 H CYS A 3 3.539 -6.162 -1.581 1.00 4.32 H new ATOM 0 HA CYS A 3 0.690 -6.614 -2.234 1.00 42.54 H new ATOM 0 HB2 CYS A 3 3.161 -7.278 -3.754 1.00 34.55 H new ATOM 0 HB3 CYS A 3 2.016 -8.595 -3.585 1.00 34.55 H new HETATM 33 N HYP A 4 0.878 -8.065 -0.175 1.00 1.02 N HETATM 34 CA HYP A 4 1.229 -8.394 1.205 1.00 51.22 C HETATM 35 C HYP A 4 1.349 -9.892 1.455 1.00 62.25 C HETATM 36 O HYP A 4 0.360 -10.625 1.492 1.00 2.13 O HETATM 37 CB HYP A 4 0.062 -7.823 2.000 1.00 33.54 C HETATM 38 CG HYP A 4 -0.398 -6.655 1.199 1.00 33.13 C HETATM 39 CD HYP A 4 -0.024 -6.902 -0.239 1.00 72.22 C HETATM 40 OD1 HYP A 4 0.235 -5.468 1.627 1.00 63.10 O HETATM 0 HD23 HYP A 4 0.471 -6.036 -0.678 1.00 72.22 H new HETATM 0 HD22 HYP A 4 -0.902 -7.110 -0.850 1.00 72.22 H new HETATM 0 HG HYP A 4 -1.475 -6.540 1.321 1.00 33.13 H new HETATM 0 HD1 HYP A 4 1.120 -5.682 1.989 1.00 63.10 H new HETATM 0 HB3 HYP A 4 -0.733 -8.559 2.122 1.00 33.54 H new HETATM 0 HB2 HYP A 4 0.373 -7.521 3.000 1.00 33.54 H new HETATM 0 HA HYP A 4 2.205 -7.991 1.477 1.00 51.22 H new ATOM 48 N CYS A 5 2.586 -10.336 1.655 1.00 14.00 N ATOM 49 CA CYS A 5 2.858 -11.740 1.937 1.00 63.12 C ATOM 50 C CYS A 5 2.898 -11.995 3.441 1.00 63.32 C ATOM 51 O CYS A 5 2.948 -11.079 4.265 1.00 65.03 O ATOM 52 CB CYS A 5 4.185 -12.161 1.302 1.00 70.05 C ATOM 53 SG CYS A 5 4.003 -13.077 -0.263 1.00 31.04 S ATOM 0 H CYS A 5 3.416 -9.743 1.627 1.00 14.00 H new ATOM 0 HA CYS A 5 2.052 -12.334 1.507 1.00 63.12 H new ATOM 0 HB2 CYS A 5 4.788 -11.271 1.122 1.00 70.05 H new ATOM 0 HB3 CYS A 5 4.735 -12.780 2.011 1.00 70.05 H new HETATM 58 N HYP A 6 2.876 -13.283 3.824 1.00 20.02 N HETATM 59 CA HYP A 6 2.088 -13.742 4.966 1.00 65.11 C HETATM 60 C HYP A 6 2.721 -13.400 6.310 1.00 74.33 C HETATM 61 O HYP A 6 2.084 -13.468 7.361 1.00 61.13 O HETATM 62 CB HYP A 6 2.055 -15.253 4.774 1.00 55.15 C HETATM 63 CG HYP A 6 2.120 -15.441 3.297 1.00 4.05 C HETATM 64 CD HYP A 6 2.816 -14.242 2.707 1.00 15.41 C HETATM 65 OD1 HYP A 6 0.826 -15.525 2.740 1.00 12.24 O HETATM 0 HD23 HYP A 6 2.263 -13.835 1.860 1.00 15.41 H new HETATM 0 HD22 HYP A 6 3.812 -14.496 2.345 1.00 15.41 H new HETATM 0 HG HYP A 6 2.654 -16.365 3.078 1.00 4.05 H new HETATM 0 HD1 HYP A 6 0.895 -15.646 1.770 1.00 12.24 H new HETATM 0 HB3 HYP A 6 2.895 -15.735 5.273 1.00 55.15 H new HETATM 0 HB2 HYP A 6 1.146 -15.687 5.190 1.00 55.15 H new HETATM 0 HA HYP A 6 1.108 -13.266 4.993 1.00 65.11 H new ATOM 73 N ALA A 7 3.987 -13.001 6.255 1.00 11.32 N ATOM 74 CA ALA A 7 4.716 -12.608 7.455 1.00 64.14 C ATOM 75 C ALA A 7 4.187 -11.292 8.013 1.00 51.52 C ATOM 76 O ALA A 7 4.007 -11.146 9.221 1.00 31.01 O ATOM 77 CB ALA A 7 6.204 -12.496 7.155 1.00 71.33 C ATOM 0 H ALA A 7 4.529 -12.941 5.393 1.00 11.32 H new ATOM 0 HA ALA A 7 4.565 -13.379 8.211 1.00 64.14 H new ATOM 0 HB1 ALA A 7 6.736 -12.202 8.060 1.00 71.33 H new ATOM 0 HB2 ALA A 7 6.579 -13.460 6.810 1.00 71.33 H new ATOM 0 HB3 ALA A 7 6.364 -11.746 6.380 1.00 71.33 H new ATOM 83 N GLY A 8 3.940 -10.334 7.124 1.00 12.32 N ATOM 84 CA GLY A 8 3.434 -9.041 7.548 1.00 62.10 C ATOM 85 C GLY A 8 4.544 -8.080 7.926 1.00 32.21 C ATOM 86 O GLY A 8 4.406 -6.868 7.764 1.00 23.11 O ATOM 0 H GLY A 8 4.081 -10.430 6.118 1.00 12.32 H new ATOM 0 HA2 GLY A 8 2.839 -8.606 6.745 1.00 62.10 H new ATOM 0 HA3 GLY A 8 2.769 -9.176 8.401 1.00 62.10 H new ATOM 90 N ALA A 9 5.646 -8.622 8.433 1.00 4.11 N ATOM 91 CA ALA A 9 6.784 -7.804 8.835 1.00 21.21 C ATOM 92 C ALA A 9 7.442 -7.147 7.627 1.00 62.03 C ATOM 93 O ALA A 9 7.213 -5.971 7.346 1.00 40.45 O ATOM 94 CB ALA A 9 7.797 -8.647 9.597 1.00 54.42 C ATOM 0 H ALA A 9 5.775 -9.624 8.575 1.00 4.11 H new ATOM 0 HA ALA A 9 6.418 -7.014 9.491 1.00 21.21 H new ATOM 0 HB1 ALA A 9 8.641 -8.024 9.891 1.00 54.42 H new ATOM 0 HB2 ALA A 9 7.327 -9.064 10.487 1.00 54.42 H new ATOM 0 HB3 ALA A 9 8.149 -9.458 8.959 1.00 54.42 H new ATOM 100 N VAL A 10 8.262 -7.914 6.915 1.00 72.22 N ATOM 101 CA VAL A 10 8.953 -7.406 5.736 1.00 61.41 C ATOM 102 C VAL A 10 8.442 -8.079 4.467 1.00 63.22 C ATOM 103 O VAL A 10 8.881 -7.759 3.362 1.00 3.42 O ATOM 104 CB VAL A 10 10.475 -7.622 5.841 1.00 14.22 C ATOM 105 CG1 VAL A 10 10.815 -9.099 5.719 1.00 34.30 C ATOM 106 CG2 VAL A 10 11.202 -6.809 4.780 1.00 30.44 C ATOM 0 H VAL A 10 8.464 -8.889 7.134 1.00 72.22 H new ATOM 0 HA VAL A 10 8.748 -6.337 5.685 1.00 61.41 H new ATOM 0 HB VAL A 10 10.807 -7.278 6.821 1.00 14.22 H new ATOM 0 HG11 VAL A 10 11.894 -9.231 5.796 1.00 34.30 H new ATOM 0 HG12 VAL A 10 10.324 -9.653 6.519 1.00 34.30 H new ATOM 0 HG13 VAL A 10 10.471 -9.473 4.755 1.00 34.30 H new ATOM 0 HG21 VAL A 10 12.276 -6.973 4.868 1.00 30.44 H new ATOM 0 HG22 VAL A 10 10.868 -7.120 3.790 1.00 30.44 H new ATOM 0 HG23 VAL A 10 10.984 -5.750 4.920 1.00 30.44 H new ATOM 116 N ARG A 11 7.512 -9.013 4.633 1.00 74.35 N ATOM 117 CA ARG A 11 6.941 -9.732 3.500 1.00 32.50 C ATOM 118 C ARG A 11 6.044 -8.818 2.671 1.00 10.42 C ATOM 119 O ARG A 11 5.576 -9.196 1.597 1.00 62.12 O ATOM 120 CB ARG A 11 6.142 -10.943 3.987 1.00 12.43 C ATOM 121 CG ARG A 11 6.961 -12.220 4.071 1.00 43.02 C ATOM 122 CD ARG A 11 7.376 -12.707 2.691 1.00 3.23 C ATOM 123 NE ARG A 11 8.685 -12.190 2.299 1.00 31.13 N ATOM 124 CZ ARG A 11 9.835 -12.728 2.690 1.00 33.41 C ATOM 125 NH1 ARG A 11 9.837 -13.794 3.479 1.00 64.10 N ATOM 126 NH2 ARG A 11 10.985 -12.201 2.291 1.00 21.02 N ATOM 0 H ARG A 11 7.138 -9.290 5.541 1.00 74.35 H new ATOM 0 HA ARG A 11 7.761 -10.076 2.870 1.00 32.50 H new ATOM 0 HB2 ARG A 11 5.727 -10.722 4.971 1.00 12.43 H new ATOM 0 HB3 ARG A 11 5.299 -11.106 3.315 1.00 12.43 H new ATOM 0 HG2 ARG A 11 7.849 -12.045 4.679 1.00 43.02 H new ATOM 0 HG3 ARG A 11 6.380 -12.994 4.572 1.00 43.02 H new ATOM 0 HD2 ARG A 11 7.399 -13.797 2.683 1.00 3.23 H new ATOM 0 HD3 ARG A 11 6.630 -12.399 1.958 1.00 3.23 H new ATOM 0 HE ARG A 11 8.718 -11.371 1.692 1.00 31.13 H new ATOM 0 HH11 ARG A 11 8.954 -14.202 3.787 1.00 64.10 H new ATOM 0 HH12 ARG A 11 10.721 -14.206 3.778 1.00 64.10 H new ATOM 0 HH21 ARG A 11 10.987 -11.382 1.683 1.00 21.02 H new ATOM 0 HH22 ARG A 11 11.867 -12.615 2.592 1.00 21.02 H new ATOM 140 N CYS A 12 5.808 -7.612 3.178 1.00 73.12 N ATOM 141 CA CYS A 12 4.967 -6.643 2.486 1.00 14.22 C ATOM 142 C CYS A 12 5.742 -5.948 1.370 1.00 32.22 C ATOM 143 O CYS A 12 6.155 -4.797 1.511 1.00 24.32 O ATOM 144 CB CYS A 12 4.432 -5.604 3.474 1.00 53.23 C ATOM 145 SG CYS A 12 2.936 -4.735 2.902 1.00 44.25 S ATOM 0 H CYS A 12 6.188 -7.283 4.066 1.00 73.12 H new ATOM 0 HA CYS A 12 4.128 -7.179 2.042 1.00 14.22 H new ATOM 0 HB2 CYS A 12 4.213 -6.098 4.421 1.00 53.23 H new ATOM 0 HB3 CYS A 12 5.213 -4.870 3.671 1.00 53.23 H new ATOM 150 N ARG A 13 5.934 -6.656 0.262 1.00 42.21 N ATOM 151 CA ARG A 13 6.660 -6.108 -0.878 1.00 21.33 C ATOM 152 C ARG A 13 5.929 -6.409 -2.183 1.00 41.51 C ATOM 153 O ARG A 13 5.244 -7.424 -2.304 1.00 34.15 O ATOM 154 CB ARG A 13 8.077 -6.682 -0.931 1.00 21.54 C ATOM 155 CG ARG A 13 9.123 -5.784 -0.291 1.00 53.52 C ATOM 156 CD ARG A 13 10.140 -6.589 0.501 1.00 23.04 C ATOM 157 NE ARG A 13 10.926 -7.473 -0.356 1.00 2.35 N ATOM 158 CZ ARG A 13 12.047 -8.069 0.035 1.00 44.43 C ATOM 159 NH1 ARG A 13 12.512 -7.877 1.262 1.00 53.43 N ATOM 160 NH2 ARG A 13 12.706 -8.859 -0.803 1.00 45.10 N ATOM 0 H ARG A 13 5.597 -7.610 0.129 1.00 42.21 H new ATOM 0 HA ARG A 13 6.718 -5.027 -0.755 1.00 21.33 H new ATOM 0 HB2 ARG A 13 8.086 -7.650 -0.430 1.00 21.54 H new ATOM 0 HB3 ARG A 13 8.350 -6.858 -1.972 1.00 21.54 H new ATOM 0 HG2 ARG A 13 9.634 -5.211 -1.064 1.00 53.52 H new ATOM 0 HG3 ARG A 13 8.634 -5.066 0.367 1.00 53.52 H new ATOM 0 HD2 ARG A 13 10.808 -5.909 1.030 1.00 23.04 H new ATOM 0 HD3 ARG A 13 9.624 -7.181 1.257 1.00 23.04 H new ATOM 0 HE ARG A 13 10.596 -7.642 -1.306 1.00 2.35 H new ATOM 0 HH11 ARG A 13 12.009 -7.270 1.909 1.00 53.43 H new ATOM 0 HH12 ARG A 13 13.373 -8.336 1.559 1.00 53.43 H new ATOM 0 HH21 ARG A 13 12.352 -9.009 -1.748 1.00 45.10 H new ATOM 0 HH22 ARG A 13 13.567 -9.316 -0.502 1.00 45.10 H new ATOM 174 N PHE A 14 6.080 -5.518 -3.158 1.00 31.11 N ATOM 175 CA PHE A 14 5.433 -5.687 -4.454 1.00 42.40 C ATOM 176 C PHE A 14 5.956 -6.931 -5.165 1.00 62.22 C ATOM 177 O PHE A 14 5.250 -7.545 -5.964 1.00 60.41 O ATOM 178 CB PHE A 14 5.664 -4.452 -5.327 1.00 50.43 C ATOM 179 CG PHE A 14 4.782 -4.403 -6.542 1.00 14.22 C ATOM 180 CD1 PHE A 14 3.542 -3.785 -6.490 1.00 23.52 C ATOM 181 CD2 PHE A 14 5.191 -4.975 -7.735 1.00 43.15 C ATOM 182 CE1 PHE A 14 2.728 -3.738 -7.606 1.00 31.54 C ATOM 183 CE2 PHE A 14 4.382 -4.931 -8.855 1.00 15.44 C ATOM 184 CZ PHE A 14 3.148 -4.313 -8.789 1.00 51.23 C ATOM 0 H PHE A 14 6.644 -4.672 -3.075 1.00 31.11 H new ATOM 0 HA PHE A 14 4.363 -5.810 -4.285 1.00 42.40 H new ATOM 0 HB2 PHE A 14 5.494 -3.557 -4.728 1.00 50.43 H new ATOM 0 HB3 PHE A 14 6.707 -4.431 -5.644 1.00 50.43 H new ATOM 0 HD1 PHE A 14 3.208 -3.335 -5.567 1.00 23.52 H new ATOM 0 HD2 PHE A 14 6.154 -5.461 -7.791 1.00 43.15 H new ATOM 0 HE1 PHE A 14 1.765 -3.252 -7.553 1.00 31.54 H new ATOM 0 HE2 PHE A 14 4.714 -5.379 -9.780 1.00 15.44 H new ATOM 0 HZ PHE A 14 2.513 -4.280 -9.662 1.00 51.23 H new ATOM 194 N ALA A 15 7.199 -7.296 -4.869 1.00 22.45 N ATOM 195 CA ALA A 15 7.817 -8.468 -5.478 1.00 1.35 C ATOM 196 C ALA A 15 7.016 -9.730 -5.177 1.00 51.20 C ATOM 197 O ALA A 15 6.945 -10.643 -6.000 1.00 30.21 O ATOM 198 CB ALA A 15 9.250 -8.622 -4.990 1.00 43.44 C ATOM 0 H ALA A 15 7.798 -6.797 -4.211 1.00 22.45 H new ATOM 0 HA ALA A 15 7.826 -8.323 -6.558 1.00 1.35 H new ATOM 0 HB1 ALA A 15 9.699 -9.501 -5.452 1.00 43.44 H new ATOM 0 HB2 ALA A 15 9.824 -7.736 -5.261 1.00 43.44 H new ATOM 0 HB3 ALA A 15 9.255 -8.740 -3.906 1.00 43.44 H new ATOM 204 N CYS A 16 6.414 -9.775 -3.993 1.00 61.22 N ATOM 205 CA CYS A 16 5.618 -10.926 -3.583 1.00 4.22 C ATOM 206 C CYS A 16 4.535 -11.233 -4.612 1.00 54.33 C ATOM 207 O CYS A 16 4.205 -12.394 -4.856 1.00 44.13 O ATOM 208 CB CYS A 16 4.981 -10.670 -2.216 1.00 30.03 C ATOM 209 SG CYS A 16 3.692 -11.873 -1.760 1.00 34.43 S ATOM 0 H CYS A 16 6.462 -9.028 -3.301 1.00 61.22 H new ATOM 0 HA CYS A 16 6.281 -11.788 -3.512 1.00 4.22 H new ATOM 0 HB2 CYS A 16 5.761 -10.684 -1.455 1.00 30.03 H new ATOM 0 HB3 CYS A 16 4.548 -9.670 -2.210 1.00 30.03 H new ATOM 214 N CYS A 17 3.983 -10.184 -5.213 1.00 45.45 N ATOM 215 CA CYS A 17 2.937 -10.339 -6.216 1.00 51.04 C ATOM 216 C CYS A 17 3.444 -11.140 -7.412 1.00 40.23 C ATOM 217 O CYS A 17 4.382 -10.729 -8.094 1.00 44.02 O ATOM 218 CB CYS A 17 2.439 -8.969 -6.680 1.00 53.24 C ATOM 219 SG CYS A 17 0.762 -8.552 -6.102 1.00 62.31 S ATOM 0 H CYS A 17 4.243 -9.216 -5.022 1.00 45.45 H new ATOM 0 HA CYS A 17 2.110 -10.884 -5.761 1.00 51.04 H new ATOM 0 HB2 CYS A 17 3.133 -8.205 -6.330 1.00 53.24 H new ATOM 0 HB3 CYS A 17 2.454 -8.939 -7.769 1.00 53.24 H new HETATM 224 N NH2 A 18 2.816 -12.285 -7.660 1.00 0.50 N TER 227 NH2 A 18