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+ -160:sc= 0 (180deg=-0.365) USER MOD Single : A 4 HYP OD1 : rot 29:sc= 1.12 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.824 0.219 0.315 1.00 61.11 N ATOM 2 CA ASP A 1 2.258 0.029 -1.065 1.00 35.15 C ATOM 3 C ASP A 1 3.085 -1.245 -1.204 1.00 31.24 C ATOM 4 O ASP A 1 4.312 -1.195 -1.286 1.00 25.24 O ATOM 5 CB ASP A 1 3.072 1.235 -1.536 1.00 72.44 C ATOM 6 CG ASP A 1 2.471 2.551 -1.085 1.00 40.41 C ATOM 7 OD1 ASP A 1 3.235 3.426 -0.625 1.00 21.31 O ATOM 8 OD2 ASP A 1 1.237 2.708 -1.193 1.00 60.10 O ATOM 0 H1 ASP A 1 1.011 0.868 0.337 1.00 61.11 H new ATOM 0 H2 ASP A 1 1.547 -0.697 0.721 1.00 61.11 H new ATOM 0 H3 ASP A 1 2.604 0.622 0.872 1.00 61.11 H new ATOM 0 HA ASP A 1 1.370 -0.066 -1.690 1.00 35.15 H new ATOM 0 HB2 ASP A 1 4.090 1.154 -1.154 1.00 72.44 H new ATOM 0 HB3 ASP A 1 3.138 1.223 -2.624 1.00 72.44 H new ATOM 13 N CYS A 2 2.405 -2.386 -1.228 1.00 73.44 N ATOM 14 CA CYS A 2 3.076 -3.674 -1.356 1.00 34.53 C ATOM 15 C CYS A 2 2.093 -4.759 -1.787 1.00 70.25 C ATOM 16 O CYS A 2 0.927 -4.480 -2.070 1.00 23.14 O ATOM 17 CB CYS A 2 3.732 -4.064 -0.030 1.00 64.30 C ATOM 18 SG CYS A 2 2.830 -3.490 1.444 1.00 15.13 S ATOM 0 H CYS A 2 1.389 -2.445 -1.160 1.00 73.44 H new ATOM 0 HA CYS A 2 3.846 -3.580 -2.122 1.00 34.53 H new ATOM 0 HB2 CYS A 2 3.823 -5.149 0.013 1.00 64.30 H new ATOM 0 HB3 CYS A 2 4.743 -3.659 -0.004 1.00 64.30 H new ATOM 23 N CYS A 3 2.572 -5.998 -1.837 1.00 12.25 N ATOM 24 CA CYS A 3 1.738 -7.126 -2.234 1.00 15.54 C ATOM 25 C CYS A 3 1.823 -8.253 -1.209 1.00 2.01 C ATOM 26 O CYS A 3 2.665 -9.151 -1.284 1.00 41.03 O ATOM 27 CB CYS A 3 2.161 -7.640 -3.611 1.00 31.01 C ATOM 28 SG CYS A 3 1.333 -6.806 -5.003 1.00 21.11 S ATOM 0 H CYS A 3 3.534 -6.246 -1.607 1.00 12.25 H new ATOM 0 HA CYS A 3 0.705 -6.782 -2.284 1.00 15.54 H new ATOM 0 HB2 CYS A 3 3.239 -7.517 -3.717 1.00 31.01 H new ATOM 0 HB3 CYS A 3 1.955 -8.709 -3.667 1.00 31.01 H new HETATM 33 N HYP A 4 0.924 -8.216 -0.211 1.00 25.05 N HETATM 34 CA HYP A 4 1.281 -8.533 1.170 1.00 1.24 C HETATM 35 C HYP A 4 1.434 -10.027 1.425 1.00 64.41 C HETATM 36 O HYP A 4 0.475 -10.797 1.366 1.00 30.05 O HETATM 37 CB HYP A 4 0.101 -7.986 1.963 1.00 33.11 C HETATM 38 CG HYP A 4 -0.384 -6.831 1.158 1.00 54.30 C HETATM 39 CD HYP A 4 -0.003 -7.074 -0.279 1.00 54.24 C HETATM 40 OD1 HYP A 4 0.222 -5.629 1.583 1.00 43.44 O HETATM 0 HD23 HYP A 4 0.473 -6.198 -0.720 1.00 54.24 H new HETATM 0 HD22 HYP A 4 -0.876 -7.304 -0.890 1.00 54.24 H new HETATM 0 HG HYP A 4 -1.463 -6.739 1.278 1.00 54.30 H new HETATM 0 HD1 HYP A 4 1.108 -5.823 1.954 1.00 43.44 H new HETATM 0 HB3 HYP A 4 -0.678 -8.739 2.087 1.00 33.11 H new HETATM 0 HB2 HYP A 4 0.404 -7.674 2.962 1.00 33.11 H new HETATM 0 HA HYP A 4 2.247 -8.107 1.441 1.00 1.24 H new ATOM 48 N CYS A 5 2.662 -10.426 1.740 1.00 44.34 N ATOM 49 CA CYS A 5 2.961 -11.821 2.041 1.00 52.43 C ATOM 50 C CYS A 5 2.987 -12.058 3.548 1.00 63.12 C ATOM 51 O CYS A 5 3.056 -11.133 4.361 1.00 61.23 O ATOM 52 CB CYS A 5 4.304 -12.221 1.427 1.00 52.34 C ATOM 53 SG CYS A 5 4.174 -12.930 -0.246 1.00 45.25 S ATOM 0 H CYS A 5 3.467 -9.802 1.793 1.00 44.34 H new ATOM 0 HA CYS A 5 2.174 -12.437 1.607 1.00 52.43 H new ATOM 0 HB2 CYS A 5 4.950 -11.344 1.389 1.00 52.34 H new ATOM 0 HB3 CYS A 5 4.789 -12.946 2.081 1.00 52.34 H new HETATM 58 N HYP A 6 2.932 -13.340 3.947 1.00 74.11 N HETATM 59 CA HYP A 6 2.128 -13.765 5.090 1.00 35.51 C HETATM 60 C HYP A 6 2.761 -13.423 6.433 1.00 45.22 C HETATM 61 O HYP A 6 2.207 -13.691 7.498 1.00 14.40 O HETATM 62 CB HYP A 6 2.057 -15.277 4.916 1.00 24.31 C HETATM 63 CG HYP A 6 2.126 -15.485 3.443 1.00 73.22 C HETATM 64 CD HYP A 6 2.853 -14.311 2.841 1.00 11.43 C HETATM 65 OD1 HYP A 6 0.832 -15.544 2.880 1.00 21.12 O HETATM 0 HD23 HYP A 6 2.313 -13.901 1.987 1.00 11.43 H new HETATM 0 HD22 HYP A 6 3.844 -14.594 2.486 1.00 11.43 H new HETATM 0 HG HYP A 6 2.640 -16.424 3.239 1.00 73.22 H new HETATM 0 HD1 HYP A 6 0.902 -15.679 1.912 1.00 21.12 H new HETATM 0 HB3 HYP A 6 2.882 -15.775 5.426 1.00 24.31 H new HETATM 0 HB2 HYP A 6 1.134 -15.682 5.331 1.00 24.31 H new HETATM 0 HA HYP A 6 1.161 -13.263 5.106 1.00 35.51 H new ATOM 73 N ALA A 7 3.930 -12.794 6.364 1.00 65.42 N ATOM 74 CA ALA A 7 4.643 -12.372 7.563 1.00 31.45 C ATOM 75 C ALA A 7 4.130 -11.025 8.061 1.00 21.21 C ATOM 76 O ALA A 7 3.923 -10.833 9.258 1.00 12.24 O ATOM 77 CB ALA A 7 6.138 -12.303 7.292 1.00 4.41 C ATOM 0 H ALA A 7 4.403 -12.566 5.490 1.00 65.42 H new ATOM 0 HA ALA A 7 4.461 -13.111 8.343 1.00 31.45 H new ATOM 0 HB1 ALA A 7 6.657 -11.986 8.196 1.00 4.41 H new ATOM 0 HB2 ALA A 7 6.499 -13.287 6.992 1.00 4.41 H new ATOM 0 HB3 ALA A 7 6.330 -11.586 6.494 1.00 4.41 H new ATOM 83 N GLY A 8 3.928 -10.094 7.133 1.00 21.52 N ATOM 84 CA GLY A 8 3.442 -8.777 7.498 1.00 40.40 C ATOM 85 C GLY A 8 4.565 -7.824 7.858 1.00 14.13 C ATOM 86 O GLY A 8 4.457 -6.617 7.643 1.00 35.11 O ATOM 0 H GLY A 8 4.092 -10.229 6.135 1.00 21.52 H new ATOM 0 HA2 GLY A 8 2.869 -8.362 6.669 1.00 40.40 H new ATOM 0 HA3 GLY A 8 2.760 -8.866 8.344 1.00 40.40 H new ATOM 90 N ALA A 9 5.645 -8.367 8.410 1.00 41.42 N ATOM 91 CA ALA A 9 6.792 -7.557 8.801 1.00 42.55 C ATOM 92 C ALA A 9 7.472 -6.943 7.581 1.00 31.11 C ATOM 93 O ALA A 9 7.259 -5.773 7.262 1.00 20.21 O ATOM 94 CB ALA A 9 7.784 -8.394 9.594 1.00 31.04 C ATOM 0 H ALA A 9 5.750 -9.364 8.596 1.00 41.42 H new ATOM 0 HA ALA A 9 6.433 -6.744 9.432 1.00 42.55 H new ATOM 0 HB1 ALA A 9 8.635 -7.776 9.879 1.00 31.04 H new ATOM 0 HB2 ALA A 9 7.299 -8.780 10.491 1.00 31.04 H new ATOM 0 HB3 ALA A 9 8.129 -9.227 8.981 1.00 31.04 H new ATOM 100 N VAL A 10 8.291 -7.740 6.903 1.00 45.13 N ATOM 101 CA VAL A 10 9.002 -7.275 5.718 1.00 65.13 C ATOM 102 C VAL A 10 8.503 -7.985 4.464 1.00 44.51 C ATOM 103 O VAL A 10 8.955 -7.698 3.355 1.00 51.00 O ATOM 104 CB VAL A 10 10.521 -7.498 5.851 1.00 73.15 C ATOM 105 CG1 VAL A 10 10.851 -8.982 5.784 1.00 55.54 C ATOM 106 CG2 VAL A 10 11.268 -6.728 4.772 1.00 22.14 C ATOM 0 H VAL A 10 8.479 -8.711 7.154 1.00 45.13 H new ATOM 0 HA VAL A 10 8.806 -6.206 5.630 1.00 65.13 H new ATOM 0 HB VAL A 10 10.843 -7.123 6.822 1.00 73.15 H new ATOM 0 HG11 VAL A 10 11.928 -9.120 5.880 1.00 55.54 H new ATOM 0 HG12 VAL A 10 10.345 -9.504 6.596 1.00 55.54 H new ATOM 0 HG13 VAL A 10 10.517 -9.386 4.828 1.00 55.54 H new ATOM 0 HG21 VAL A 10 12.339 -6.896 4.880 1.00 22.14 H new ATOM 0 HG22 VAL A 10 10.944 -7.072 3.790 1.00 22.14 H new ATOM 0 HG23 VAL A 10 11.056 -5.663 4.872 1.00 22.14 H new ATOM 116 N ARG A 11 7.569 -8.911 4.647 1.00 31.45 N ATOM 117 CA ARG A 11 7.008 -9.663 3.531 1.00 44.21 C ATOM 118 C ARG A 11 6.094 -8.780 2.686 1.00 63.31 C ATOM 119 O ARG A 11 5.621 -9.193 1.627 1.00 41.25 O ATOM 120 CB ARG A 11 6.231 -10.876 4.044 1.00 23.52 C ATOM 121 CG ARG A 11 7.091 -12.115 4.232 1.00 24.50 C ATOM 122 CD ARG A 11 7.501 -12.717 2.897 1.00 51.03 C ATOM 123 NE ARG A 11 8.757 -12.156 2.406 1.00 30.21 N ATOM 124 CZ ARG A 11 9.953 -12.566 2.812 1.00 23.35 C ATOM 125 NH1 ARG A 11 10.055 -13.536 3.711 1.00 5.43 N ATOM 126 NH2 ARG A 11 11.051 -12.007 2.319 1.00 13.32 N ATOM 0 H ARG A 11 7.184 -9.159 5.558 1.00 31.45 H new ATOM 0 HA ARG A 11 7.832 -10.007 2.906 1.00 44.21 H new ATOM 0 HB2 ARG A 11 5.763 -10.621 4.995 1.00 23.52 H new ATOM 0 HB3 ARG A 11 5.427 -11.105 3.344 1.00 23.52 H new ATOM 0 HG2 ARG A 11 7.982 -11.857 4.805 1.00 24.50 H new ATOM 0 HG3 ARG A 11 6.542 -12.856 4.813 1.00 24.50 H new ATOM 0 HD2 ARG A 11 7.603 -13.797 3.003 1.00 51.03 H new ATOM 0 HD3 ARG A 11 6.714 -12.541 2.163 1.00 51.03 H new ATOM 0 HE ARG A 11 8.713 -11.408 1.713 1.00 30.21 H new ATOM 0 HH11 ARG A 11 9.214 -13.969 4.092 1.00 5.43 H new ATOM 0 HH12 ARG A 11 10.975 -13.849 4.021 1.00 5.43 H new ATOM 0 HH21 ARG A 11 10.977 -11.261 1.627 1.00 13.32 H new ATOM 0 HH22 ARG A 11 11.969 -12.323 2.632 1.00 13.32 H new ATOM 140 N CYS A 12 5.850 -7.564 3.162 1.00 75.11 N ATOM 141 CA CYS A 12 4.992 -6.623 2.452 1.00 12.10 C ATOM 142 C CYS A 12 5.751 -5.946 1.315 1.00 44.31 C ATOM 143 O CYS A 12 6.172 -4.795 1.434 1.00 13.35 O ATOM 144 CB CYS A 12 4.449 -5.567 3.417 1.00 21.23 C ATOM 145 SG CYS A 12 2.890 -4.797 2.876 1.00 15.33 S ATOM 0 H CYS A 12 6.234 -7.207 4.037 1.00 75.11 H new ATOM 0 HA CYS A 12 4.157 -7.181 2.027 1.00 12.10 H new ATOM 0 HB2 CYS A 12 4.295 -6.027 4.393 1.00 21.23 H new ATOM 0 HB3 CYS A 12 5.201 -4.788 3.547 1.00 21.23 H new ATOM 150 N ARG A 13 5.923 -6.668 0.213 1.00 61.23 N ATOM 151 CA ARG A 13 6.633 -6.138 -0.945 1.00 75.14 C ATOM 152 C ARG A 13 5.875 -6.445 -2.234 1.00 64.41 C ATOM 153 O ARG A 13 5.216 -7.479 -2.348 1.00 24.10 O ATOM 154 CB ARG A 13 8.044 -6.724 -1.018 1.00 74.41 C ATOM 155 CG ARG A 13 8.923 -6.344 0.162 1.00 33.11 C ATOM 156 CD ARG A 13 9.824 -7.495 0.579 1.00 65.52 C ATOM 157 NE ARG A 13 10.856 -7.771 -0.417 1.00 45.43 N ATOM 158 CZ ARG A 13 11.775 -8.720 -0.281 1.00 21.33 C ATOM 159 NH1 ARG A 13 11.790 -9.482 0.804 1.00 33.04 N ATOM 160 NH2 ARG A 13 12.682 -8.910 -1.231 1.00 55.11 N ATOM 0 H ARG A 13 5.580 -7.622 0.097 1.00 61.23 H new ATOM 0 HA ARG A 13 6.703 -5.056 -0.833 1.00 75.14 H new ATOM 0 HB2 ARG A 13 7.975 -7.810 -1.074 1.00 74.41 H new ATOM 0 HB3 ARG A 13 8.521 -6.388 -1.939 1.00 74.41 H new ATOM 0 HG2 ARG A 13 9.533 -5.480 -0.101 1.00 33.11 H new ATOM 0 HG3 ARG A 13 8.296 -6.048 1.003 1.00 33.11 H new ATOM 0 HD2 ARG A 13 10.295 -7.259 1.533 1.00 65.52 H new ATOM 0 HD3 ARG A 13 9.221 -8.390 0.734 1.00 65.52 H new ATOM 0 HE ARG A 13 10.872 -7.203 -1.264 1.00 45.43 H new ATOM 0 HH11 ARG A 13 11.095 -9.340 1.537 1.00 33.04 H new ATOM 0 HH12 ARG A 13 12.497 -10.210 0.906 1.00 33.04 H new ATOM 0 HH21 ARG A 13 12.674 -8.327 -2.068 1.00 55.11 H new ATOM 0 HH22 ARG A 13 13.387 -9.639 -1.124 1.00 55.11 H new ATOM 174 N PHE A 14 5.974 -5.540 -3.202 1.00 61.43 N ATOM 175 CA PHE A 14 5.298 -5.714 -4.483 1.00 14.35 C ATOM 176 C PHE A 14 5.873 -6.904 -5.245 1.00 12.21 C ATOM 177 O PHE A 14 5.193 -7.514 -6.069 1.00 35.11 O ATOM 178 CB PHE A 14 5.424 -4.444 -5.326 1.00 43.43 C ATOM 179 CG PHE A 14 4.782 -4.557 -6.680 1.00 3.55 C ATOM 180 CD1 PHE A 14 5.496 -5.049 -7.760 1.00 54.25 C ATOM 181 CD2 PHE A 14 3.466 -4.170 -6.871 1.00 14.34 C ATOM 182 CE1 PHE A 14 4.908 -5.154 -9.007 1.00 72.30 C ATOM 183 CE2 PHE A 14 2.872 -4.273 -8.115 1.00 24.34 C ATOM 184 CZ PHE A 14 3.595 -4.765 -9.184 1.00 74.04 C ATOM 0 H PHE A 14 6.515 -4.679 -3.124 1.00 61.43 H new ATOM 0 HA PHE A 14 4.244 -5.908 -4.286 1.00 14.35 H new ATOM 0 HB2 PHE A 14 4.971 -3.613 -4.786 1.00 43.43 H new ATOM 0 HB3 PHE A 14 6.480 -4.204 -5.452 1.00 43.43 H new ATOM 0 HD1 PHE A 14 6.523 -5.354 -7.627 1.00 54.25 H new ATOM 0 HD2 PHE A 14 2.897 -3.783 -6.038 1.00 14.34 H new ATOM 0 HE1 PHE A 14 5.475 -5.540 -9.841 1.00 72.30 H new ATOM 0 HE2 PHE A 14 1.845 -3.969 -8.251 1.00 24.34 H new ATOM 0 HZ PHE A 14 3.134 -4.845 -10.157 1.00 74.04 H new ATOM 194 N ALA A 15 7.131 -7.227 -4.964 1.00 32.05 N ATOM 195 CA ALA A 15 7.798 -8.344 -5.621 1.00 32.13 C ATOM 196 C ALA A 15 7.045 -9.649 -5.385 1.00 13.10 C ATOM 197 O ALA A 15 7.076 -10.555 -6.218 1.00 53.02 O ATOM 198 CB ALA A 15 9.233 -8.465 -5.130 1.00 11.32 C ATOM 0 H ALA A 15 7.709 -6.731 -4.286 1.00 32.05 H new ATOM 0 HA ALA A 15 7.808 -8.149 -6.693 1.00 32.13 H new ATOM 0 HB1 ALA A 15 9.719 -9.303 -5.629 1.00 11.32 H new ATOM 0 HB2 ALA A 15 9.773 -7.546 -5.356 1.00 11.32 H new ATOM 0 HB3 ALA A 15 9.236 -8.633 -4.053 1.00 11.32 H new ATOM 204 N CYS A 16 6.369 -9.739 -4.244 1.00 52.34 N ATOM 205 CA CYS A 16 5.608 -10.933 -3.898 1.00 22.13 C ATOM 206 C CYS A 16 4.540 -11.222 -4.949 1.00 1.04 C ATOM 207 O CYS A 16 4.271 -12.378 -5.275 1.00 62.41 O ATOM 208 CB CYS A 16 4.956 -10.767 -2.524 1.00 13.31 C ATOM 209 SG CYS A 16 5.556 -11.943 -1.269 1.00 14.45 S ATOM 0 H CYS A 16 6.333 -8.999 -3.543 1.00 52.34 H new ATOM 0 HA CYS A 16 6.298 -11.776 -3.866 1.00 22.13 H new ATOM 0 HB2 CYS A 16 5.134 -9.752 -2.170 1.00 13.31 H new ATOM 0 HB3 CYS A 16 3.877 -10.883 -2.629 1.00 13.31 H new ATOM 214 N CYS A 17 3.935 -10.163 -5.475 1.00 55.12 N ATOM 215 CA CYS A 17 2.896 -10.301 -6.489 1.00 12.32 C ATOM 216 C CYS A 17 3.414 -11.076 -7.697 1.00 20.24 C ATOM 217 O CYS A 17 4.596 -11.004 -8.033 1.00 54.10 O ATOM 218 CB CYS A 17 2.398 -8.923 -6.929 1.00 54.21 C ATOM 219 SG CYS A 17 0.792 -8.448 -6.211 1.00 70.41 S ATOM 0 H CYS A 17 4.146 -9.199 -5.216 1.00 55.12 H new ATOM 0 HA CYS A 17 2.067 -10.857 -6.051 1.00 12.32 H new ATOM 0 HB2 CYS A 17 3.142 -8.175 -6.655 1.00 54.21 H new ATOM 0 HB3 CYS A 17 2.317 -8.908 -8.016 1.00 54.21 H new HETATM 224 N NH2 A 18 2.521 -11.817 -8.344 1.00 61.35 N TER 227 NH2 A 18