USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 112 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 Set 1.1: A 4 CYS SG : rot -74:sc= 1.11 USER MOD Set 1.2: A 8 CYS SG : rot 10:sc= 0.509 USER MOD Set 1.3: A 10 CYS SG : rot 176:sc= 4.15 USER MOD Set 1.4: A 14 CYS SG : rot 137:sc= 0.967 USER MOD Set 1.5: A 20 CYS SG : rot 49:sc= 1.52 USER MOD Set 1.6: A 22 CYS SG : rot 95:sc= 0.185 USER MOD Single : A 7 LYS NZ :NH3+ -153:sc= 1.28 (180deg=0.541) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.538 3.832 -3.190 1.00 71.25 N ATOM 27 CA CYS A 4 5.415 3.040 -1.986 1.00 0.53 C ATOM 28 C CYS A 4 6.724 2.318 -1.686 1.00 23.20 C ATOM 29 O CYS A 4 7.336 1.705 -2.559 1.00 14.55 O ATOM 30 CB CYS A 4 4.286 2.010 -2.178 1.00 0.23 C ATOM 31 SG CYS A 4 2.594 2.578 -1.772 1.00 3.23 S ATOM 0 HA CYS A 4 5.183 3.696 -1.147 1.00 0.53 H new ATOM 0 HB2 CYS A 4 4.296 1.680 -3.217 1.00 0.23 H new ATOM 0 HB3 CYS A 4 4.511 1.137 -1.565 1.00 0.23 H new ATOM 0 HG CYS A 4 2.457 2.646 -0.481 1.00 3.23 H new ATOM 36 N ASP A 5 7.087 2.335 -0.411 1.00 64.44 N ATOM 37 CA ASP A 5 8.264 1.699 0.159 1.00 74.11 C ATOM 38 C ASP A 5 7.811 0.407 0.827 1.00 35.11 C ATOM 39 O ASP A 5 6.607 0.169 1.001 1.00 23.33 O ATOM 40 CB ASP A 5 8.924 2.630 1.193 1.00 20.42 C ATOM 41 CG ASP A 5 10.129 3.398 0.651 1.00 65.11 C ATOM 42 OD1 ASP A 5 10.294 3.481 -0.592 1.00 22.24 O ATOM 43 OD2 ASP A 5 10.912 3.915 1.469 1.00 53.42 O ATOM 0 H ASP A 5 6.534 2.822 0.294 1.00 64.44 H new ATOM 0 HA ASP A 5 8.998 1.489 -0.619 1.00 74.11 H new ATOM 0 HB2 ASP A 5 8.182 3.343 1.552 1.00 20.42 H new ATOM 0 HB3 ASP A 5 9.239 2.038 2.052 1.00 20.42 H new ATOM 48 N ASP A 6 8.794 -0.401 1.199 1.00 25.24 N ATOM 49 CA ASP A 6 8.683 -1.695 1.859 1.00 54.31 C ATOM 50 C ASP A 6 8.053 -1.609 3.247 1.00 1.00 C ATOM 51 O ASP A 6 7.297 -2.505 3.617 1.00 55.33 O ATOM 52 CB ASP A 6 10.084 -2.317 1.966 1.00 43.15 C ATOM 53 CG ASP A 6 10.990 -1.562 2.930 1.00 5.03 C ATOM 54 OD1 ASP A 6 11.251 -0.366 2.669 1.00 61.24 O ATOM 55 OD2 ASP A 6 11.419 -2.131 3.951 1.00 55.00 O ATOM 0 H ASP A 6 9.768 -0.148 1.034 1.00 25.24 H new ATOM 0 HA ASP A 6 8.022 -2.316 1.255 1.00 54.31 H new ATOM 0 HB2 ASP A 6 9.993 -3.352 2.294 1.00 43.15 H new ATOM 0 HB3 ASP A 6 10.545 -2.335 0.979 1.00 43.15 H new ATOM 60 N LYS A 7 8.295 -0.541 4.010 1.00 20.13 N ATOM 61 CA LYS A 7 7.727 -0.376 5.354 1.00 50.13 C ATOM 62 C LYS A 7 6.336 0.275 5.338 1.00 73.45 C ATOM 63 O LYS A 7 5.603 0.222 6.322 1.00 21.11 O ATOM 64 CB LYS A 7 8.659 0.531 6.185 1.00 21.14 C ATOM 65 CG LYS A 7 10.125 0.091 6.338 1.00 22.22 C ATOM 66 CD LYS A 7 10.282 -1.304 6.959 1.00 44.12 C ATOM 67 CE LYS A 7 11.716 -1.607 7.424 1.00 31.33 C ATOM 68 NZ LYS A 7 12.696 -1.586 6.319 1.00 30.42 N ATOM 0 H LYS A 7 8.889 0.234 3.716 1.00 20.13 H new ATOM 0 HA LYS A 7 7.633 -1.373 5.784 1.00 50.13 H new ATOM 0 HB2 LYS A 7 8.651 1.524 5.735 1.00 21.14 H new ATOM 0 HB3 LYS A 7 8.231 0.629 7.183 1.00 21.14 H new ATOM 0 HG2 LYS A 7 10.603 0.100 5.359 1.00 22.22 H new ATOM 0 HG3 LYS A 7 10.652 0.817 6.957 1.00 22.22 H new ATOM 0 HD2 LYS A 7 9.606 -1.393 7.809 1.00 44.12 H new ATOM 0 HD3 LYS A 7 9.978 -2.055 6.230 1.00 44.12 H new ATOM 0 HE2 LYS A 7 12.010 -0.876 8.177 1.00 31.33 H new ATOM 0 HE3 LYS A 7 11.738 -2.586 7.903 1.00 31.33 H new ATOM 0 HZ1 LYS A 7 13.496 -2.207 6.553 1.00 30.42 H new ATOM 0 HZ2 LYS A 7 12.242 -1.921 5.446 1.00 30.42 H new ATOM 0 HZ3 LYS A 7 13.041 -0.615 6.179 1.00 30.42 H new ATOM 82 N CYS A 8 5.945 0.863 4.207 1.00 55.41 N ATOM 83 CA CYS A 8 4.705 1.605 3.979 1.00 63.23 C ATOM 84 C CYS A 8 3.388 0.828 3.881 1.00 32.23 C ATOM 85 O CYS A 8 2.480 1.238 3.140 1.00 72.02 O ATOM 86 CB CYS A 8 4.987 2.510 2.775 1.00 74.23 C ATOM 87 SG CYS A 8 4.239 2.205 1.161 1.00 34.51 S ATOM 0 H CYS A 8 6.526 0.831 3.369 1.00 55.41 H new ATOM 0 HA CYS A 8 4.479 2.161 4.889 1.00 63.23 H new ATOM 0 HB2 CYS A 8 4.705 3.521 3.068 1.00 74.23 H new ATOM 0 HB3 CYS A 8 6.067 2.511 2.627 1.00 74.23 H new ATOM 0 HG CYS A 8 3.321 1.292 1.274 1.00 34.51 H new ATOM 92 N GLY A 9 3.231 -0.290 4.572 1.00 52.30 N ATOM 93 CA GLY A 9 2.012 -1.067 4.507 1.00 21.55 C ATOM 94 C GLY A 9 1.941 -1.648 3.112 1.00 24.04 C ATOM 95 O GLY A 9 0.848 -1.773 2.546 1.00 73.32 O ATOM 0 H GLY A 9 3.943 -0.679 5.190 1.00 52.30 H new ATOM 0 HA2 GLY A 9 2.017 -1.859 5.256 1.00 21.55 H new ATOM 0 HA3 GLY A 9 1.143 -0.441 4.710 1.00 21.55 H new ATOM 99 N CYS A 10 3.107 -1.843 2.470 1.00 64.33 N ATOM 100 CA CYS A 10 3.121 -2.407 1.156 1.00 43.45 C ATOM 101 C CYS A 10 4.185 -3.450 0.863 1.00 65.11 C ATOM 102 O CYS A 10 5.322 -3.377 1.328 1.00 42.11 O ATOM 103 CB CYS A 10 3.288 -1.279 0.146 1.00 73.13 C ATOM 104 SG CYS A 10 1.933 -0.084 0.172 1.00 62.13 S ATOM 0 H CYS A 10 4.025 -1.615 2.852 1.00 64.33 H new ATOM 0 HA CYS A 10 2.172 -2.938 1.081 1.00 43.45 H new ATOM 0 HB2 CYS A 10 4.225 -0.759 0.345 1.00 73.13 H new ATOM 0 HB3 CYS A 10 3.367 -1.706 -0.854 1.00 73.13 H new ATOM 0 HG CYS A 10 2.193 0.885 -0.654 1.00 62.13 H new ATOM 109 N ALA A 11 3.787 -4.337 -0.051 1.00 3.33 N ATOM 110 CA ALA A 11 4.610 -5.398 -0.581 1.00 24.40 C ATOM 111 C ALA A 11 5.675 -4.722 -1.458 1.00 33.15 C ATOM 112 O ALA A 11 5.559 -3.530 -1.780 1.00 54.51 O ATOM 113 CB ALA A 11 3.741 -6.346 -1.414 1.00 21.04 C ATOM 0 H ALA A 11 2.848 -4.326 -0.449 1.00 3.33 H new ATOM 0 HA ALA A 11 5.079 -5.986 0.208 1.00 24.40 H new ATOM 0 HB1 ALA A 11 4.360 -7.148 -1.816 1.00 21.04 H new ATOM 0 HB2 ALA A 11 2.959 -6.771 -0.784 1.00 21.04 H new ATOM 0 HB3 ALA A 11 3.285 -5.794 -2.236 1.00 21.04 H new ATOM 119 N VAL A 12 6.682 -5.485 -1.862 1.00 42.25 N ATOM 120 CA VAL A 12 7.786 -5.025 -2.691 1.00 71.13 C ATOM 121 C VAL A 12 7.873 -5.999 -3.869 1.00 22.42 C ATOM 122 O VAL A 12 8.301 -7.132 -3.649 1.00 22.52 O ATOM 123 CB VAL A 12 9.081 -4.987 -1.857 1.00 64.53 C ATOM 124 CG1 VAL A 12 10.289 -4.526 -2.680 1.00 43.12 C ATOM 125 CG2 VAL A 12 8.954 -4.022 -0.676 1.00 15.12 C ATOM 0 H VAL A 12 6.754 -6.472 -1.614 1.00 42.25 H new ATOM 0 HA VAL A 12 7.635 -4.012 -3.064 1.00 71.13 H new ATOM 0 HB VAL A 12 9.234 -6.009 -1.511 1.00 64.53 H new ATOM 0 HG11 VAL A 12 11.177 -4.516 -2.048 1.00 43.12 H new ATOM 0 HG12 VAL A 12 10.444 -5.211 -3.513 1.00 43.12 H new ATOM 0 HG13 VAL A 12 10.106 -3.523 -3.065 1.00 43.12 H new ATOM 0 HG21 VAL A 12 9.884 -4.018 -0.108 1.00 15.12 H new ATOM 0 HG22 VAL A 12 8.751 -3.017 -1.047 1.00 15.12 H new ATOM 0 HG23 VAL A 12 8.136 -4.342 -0.031 1.00 15.12 H new ATOM 135 N PRO A 13 7.422 -5.625 -5.078 1.00 34.25 N ATOM 136 CA PRO A 13 6.808 -4.349 -5.434 1.00 24.11 C ATOM 137 C PRO A 13 5.386 -4.264 -4.869 1.00 32.54 C ATOM 138 O PRO A 13 4.777 -5.276 -4.513 1.00 14.01 O ATOM 139 CB PRO A 13 6.774 -4.350 -6.964 1.00 25.43 C ATOM 140 CG PRO A 13 6.588 -5.828 -7.293 1.00 4.13 C ATOM 141 CD PRO A 13 7.414 -6.526 -6.216 1.00 51.31 C ATOM 0 HA PRO A 13 7.358 -3.498 -5.032 1.00 24.11 H new ATOM 0 HB2 PRO A 13 5.956 -3.743 -7.351 1.00 25.43 H new ATOM 0 HB3 PRO A 13 7.695 -3.953 -7.390 1.00 25.43 H new ATOM 0 HG2 PRO A 13 5.539 -6.122 -7.251 1.00 4.13 H new ATOM 0 HG3 PRO A 13 6.946 -6.067 -8.294 1.00 4.13 H new ATOM 0 HD2 PRO A 13 6.976 -7.488 -5.950 1.00 51.31 H new ATOM 0 HD3 PRO A 13 8.427 -6.723 -6.566 1.00 51.31 H new ATOM 149 N CYS A 14 4.833 -3.055 -4.767 1.00 74.11 N ATOM 150 CA CYS A 14 3.481 -2.888 -4.258 1.00 3.35 C ATOM 151 C CYS A 14 2.515 -3.090 -5.434 1.00 4.43 C ATOM 152 O CYS A 14 2.564 -2.287 -6.367 1.00 43.51 O ATOM 153 CB CYS A 14 3.322 -1.504 -3.639 1.00 54.51 C ATOM 154 SG CYS A 14 1.660 -1.158 -3.008 1.00 33.14 S ATOM 0 H CYS A 14 5.300 -2.187 -5.029 1.00 74.11 H new ATOM 0 HA CYS A 14 3.265 -3.616 -3.476 1.00 3.35 H new ATOM 0 HB2 CYS A 14 4.037 -1.399 -2.823 1.00 54.51 H new ATOM 0 HB3 CYS A 14 3.578 -0.753 -4.386 1.00 54.51 H new ATOM 0 HG CYS A 14 1.748 -0.566 -1.854 1.00 33.14 H new ATOM 159 N PRO A 15 1.587 -4.061 -5.382 1.00 3.33 N ATOM 160 CA PRO A 15 0.655 -4.311 -6.477 1.00 64.43 C ATOM 161 C PRO A 15 -0.402 -3.229 -6.690 1.00 15.42 C ATOM 162 O PRO A 15 -0.919 -3.093 -7.796 1.00 42.34 O ATOM 163 CB PRO A 15 -0.030 -5.637 -6.123 1.00 72.13 C ATOM 164 CG PRO A 15 0.103 -5.752 -4.609 1.00 51.24 C ATOM 165 CD PRO A 15 1.433 -5.064 -4.337 1.00 23.33 C ATOM 0 HA PRO A 15 1.212 -4.328 -7.414 1.00 64.43 H new ATOM 0 HB2 PRO A 15 -1.076 -5.636 -6.429 1.00 72.13 H new ATOM 0 HB3 PRO A 15 0.449 -6.477 -6.627 1.00 72.13 H new ATOM 0 HG2 PRO A 15 -0.721 -5.260 -4.092 1.00 51.24 H new ATOM 0 HG3 PRO A 15 0.110 -6.791 -4.281 1.00 51.24 H new ATOM 0 HD2 PRO A 15 1.439 -4.603 -3.349 1.00 23.33 H new ATOM 0 HD3 PRO A 15 2.255 -5.780 -4.359 1.00 23.33 H new ATOM 173 N GLY A 16 -0.755 -2.461 -5.655 1.00 43.34 N ATOM 174 CA GLY A 16 -1.787 -1.424 -5.752 1.00 2.35 C ATOM 175 C GLY A 16 -3.169 -2.001 -5.421 1.00 70.04 C ATOM 176 O GLY A 16 -4.094 -1.245 -5.132 1.00 5.33 O ATOM 0 H GLY A 16 -0.335 -2.540 -4.729 1.00 43.34 H new ATOM 0 HA2 GLY A 16 -1.555 -0.608 -5.068 1.00 2.35 H new ATOM 0 HA3 GLY A 16 -1.794 -1.004 -6.758 1.00 2.35 H new ATOM 180 N GLY A 17 -3.300 -3.333 -5.427 1.00 3.45 N ATOM 181 CA GLY A 17 -4.522 -4.054 -5.109 1.00 53.21 C ATOM 182 C GLY A 17 -4.639 -4.209 -3.606 1.00 31.53 C ATOM 183 O GLY A 17 -4.068 -3.404 -2.869 1.00 61.12 O ATOM 0 H GLY A 17 -2.526 -3.954 -5.663 1.00 3.45 H new ATOM 0 HA2 GLY A 17 -5.386 -3.516 -5.498 1.00 53.21 H new ATOM 0 HA3 GLY A 17 -4.514 -5.034 -5.587 1.00 53.21 H new ATOM 187 N THR A 18 -5.286 -5.280 -3.133 1.00 43.12 N ATOM 188 CA THR A 18 -5.448 -5.556 -1.704 1.00 70.42 C ATOM 189 C THR A 18 -4.087 -5.480 -0.988 1.00 4.22 C ATOM 190 O THR A 18 -4.018 -5.012 0.150 1.00 52.34 O ATOM 191 CB THR A 18 -6.162 -6.906 -1.509 1.00 33.14 C ATOM 192 OG1 THR A 18 -7.235 -6.983 -2.423 1.00 64.45 O ATOM 193 CG2 THR A 18 -6.708 -7.040 -0.087 1.00 12.33 C ATOM 0 H THR A 18 -5.714 -5.983 -3.736 1.00 43.12 H new ATOM 0 HA THR A 18 -6.080 -4.795 -1.246 1.00 70.42 H new ATOM 0 HB THR A 18 -5.447 -7.710 -1.680 1.00 33.14 H new ATOM 0 HG1 THR A 18 -7.699 -7.839 -2.312 1.00 64.45 H new ATOM 0 HG21 THR A 18 -7.207 -8.003 0.022 1.00 12.33 H new ATOM 0 HG22 THR A 18 -5.886 -6.975 0.626 1.00 12.33 H new ATOM 0 HG23 THR A 18 -7.421 -6.238 0.106 1.00 12.33 H new ATOM 201 N GLY A 19 -2.987 -5.822 -1.684 1.00 13.54 N ATOM 202 CA GLY A 19 -1.622 -5.766 -1.171 1.00 21.45 C ATOM 203 C GLY A 19 -1.180 -4.340 -0.799 1.00 2.34 C ATOM 204 O GLY A 19 -0.070 -4.153 -0.303 1.00 44.01 O ATOM 0 H GLY A 19 -3.034 -6.154 -2.647 1.00 13.54 H new ATOM 0 HA2 GLY A 19 -1.543 -6.406 -0.292 1.00 21.45 H new ATOM 0 HA3 GLY A 19 -0.941 -6.168 -1.921 1.00 21.45 H new ATOM 208 N CYS A 20 -1.959 -3.291 -1.099 1.00 74.21 N ATOM 209 CA CYS A 20 -1.619 -1.932 -0.708 1.00 22.05 C ATOM 210 C CYS A 20 -2.523 -1.535 0.460 1.00 1.22 C ATOM 211 O CYS A 20 -3.717 -1.316 0.279 1.00 51.20 O ATOM 212 CB CYS A 20 -1.756 -0.937 -1.856 1.00 12.32 C ATOM 213 SG CYS A 20 -1.006 0.678 -1.451 1.00 42.41 S ATOM 0 H CYS A 20 -2.835 -3.368 -1.616 1.00 74.21 H new ATOM 0 HA CYS A 20 -0.570 -1.906 -0.412 1.00 22.05 H new ATOM 0 HB2 CYS A 20 -1.281 -1.344 -2.748 1.00 12.32 H new ATOM 0 HB3 CYS A 20 -2.811 -0.798 -2.092 1.00 12.32 H new ATOM 0 HG CYS A 20 0.193 0.495 -0.982 1.00 42.41 H new ATOM 218 N ARG A 21 -1.944 -1.391 1.650 1.00 12.43 N ATOM 219 CA ARG A 21 -2.638 -0.999 2.862 1.00 13.15 C ATOM 220 C ARG A 21 -2.221 0.438 3.115 1.00 2.21 C ATOM 221 O ARG A 21 -1.307 0.717 3.883 1.00 3.22 O ATOM 222 CB ARG A 21 -2.324 -1.976 4.019 1.00 63.12 C ATOM 223 CG ARG A 21 -3.063 -3.320 3.869 1.00 3.13 C ATOM 224 CD ARG A 21 -4.554 -3.206 4.236 1.00 74.41 C ATOM 225 NE ARG A 21 -5.360 -4.292 3.653 1.00 41.35 N ATOM 226 CZ ARG A 21 -5.480 -5.545 4.102 1.00 74.22 C ATOM 227 NH1 ARG A 21 -4.837 -5.938 5.193 1.00 51.11 N ATOM 228 NH2 ARG A 21 -6.236 -6.426 3.457 1.00 21.54 N ATOM 0 H ARG A 21 -0.947 -1.550 1.796 1.00 12.43 H new ATOM 0 HA ARG A 21 -3.723 -1.050 2.772 1.00 13.15 H new ATOM 0 HB2 ARG A 21 -1.250 -2.157 4.057 1.00 63.12 H new ATOM 0 HB3 ARG A 21 -2.603 -1.515 4.966 1.00 63.12 H new ATOM 0 HG2 ARG A 21 -2.969 -3.672 2.842 1.00 3.13 H new ATOM 0 HG3 ARG A 21 -2.589 -4.067 4.506 1.00 3.13 H new ATOM 0 HD2 ARG A 21 -4.661 -3.220 5.321 1.00 74.41 H new ATOM 0 HD3 ARG A 21 -4.938 -2.246 3.890 1.00 74.41 H new ATOM 0 HE ARG A 21 -5.887 -4.062 2.810 1.00 41.35 H new ATOM 0 HH11 ARG A 21 -4.243 -5.281 5.699 1.00 51.11 H new ATOM 0 HH12 ARG A 21 -4.936 -6.897 5.526 1.00 51.11 H new ATOM 0 HH21 ARG A 21 -6.732 -6.149 2.610 1.00 21.54 H new ATOM 0 HH22 ARG A 21 -6.320 -7.380 3.809 1.00 21.54 H new ATOM 242 N CYS A 22 -2.773 1.334 2.293 1.00 71.55 N ATOM 243 CA CYS A 22 -2.517 2.775 2.391 1.00 62.22 C ATOM 244 C CYS A 22 -3.742 3.650 2.109 1.00 64.11 C ATOM 245 O CYS A 22 -4.211 4.370 2.992 1.00 3.40 O ATOM 246 CB CYS A 22 -1.412 3.241 1.436 1.00 34.33 C ATOM 247 SG CYS A 22 0.182 2.420 1.529 1.00 34.40 S ATOM 0 H CYS A 22 -3.412 1.081 1.539 1.00 71.55 H new ATOM 0 HA CYS A 22 -2.215 2.902 3.431 1.00 62.22 H new ATOM 0 HB2 CYS A 22 -1.784 3.134 0.417 1.00 34.33 H new ATOM 0 HB3 CYS A 22 -1.250 4.305 1.606 1.00 34.33 H new ATOM 0 HG CYS A 22 0.228 1.462 0.652 1.00 34.40 H new ATOM 252 N THR A 23 -4.199 3.654 0.854 1.00 25.42 N ATOM 253 CA THR A 23 -5.320 4.453 0.387 1.00 20.51 C ATOM 254 C THR A 23 -6.602 4.105 1.141 1.00 2.02 C ATOM 255 O THR A 23 -6.740 2.977 1.630 1.00 33.25 O ATOM 256 CB THR A 23 -5.417 4.319 -1.146 1.00 73.15 C ATOM 257 OG1 THR A 23 -6.246 5.319 -1.688 1.00 71.55 O ATOM 258 CG2 THR A 23 -5.907 2.949 -1.606 1.00 64.41 C ATOM 0 H THR A 23 -3.783 3.083 0.119 1.00 25.42 H new ATOM 0 HA THR A 23 -5.160 5.509 0.606 1.00 20.51 H new ATOM 0 HB THR A 23 -4.399 4.440 -1.516 1.00 73.15 H new ATOM 0 HG1 THR A 23 -6.291 5.215 -2.661 1.00 71.55 H new ATOM 0 HG21 THR A 23 -5.951 2.925 -2.695 1.00 64.41 H new ATOM 0 HG22 THR A 23 -5.220 2.180 -1.254 1.00 64.41 H new ATOM 0 HG23 THR A 23 -6.901 2.762 -1.198 1.00 64.41 H new