USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 hydrogens (36 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 5 DTR HN2 : A 5 DTR N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 IAM HN2 : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 6 IAM H : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 8 IYR H2 : A 8 IYR N : A 7 THR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= -0.109 (180deg=-0.276) USER MOD Single : A 7 THR OG1 : rot 180:sc= -2.79! USER MOD Single : A 8 IYR OF : rot -0:sc= 1.03 USER MOD Single : A 9 THR OG1 : rot -102:sc= -3.55 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.879 -5.535 3.620 1.00 0.00 N ATOM 2 CA CYS A 1 4.437 -5.541 3.815 1.00 0.00 C ATOM 3 C CYS A 1 3.786 -4.880 2.600 1.00 0.00 C ATOM 4 O CYS A 1 3.177 -3.818 2.717 1.00 0.00 O ATOM 5 CB CYS A 1 4.041 -4.853 5.121 1.00 0.00 C ATOM 6 SG CYS A 1 2.503 -5.487 5.888 1.00 0.00 S ATOM 0 H1 CYS A 1 6.342 -5.981 4.437 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.115 -6.065 2.757 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.213 -4.554 3.526 1.00 0.00 H new ATOM 0 HA CYS A 1 4.083 -6.568 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.858 -4.962 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.923 -3.786 4.932 1.00 0.00 H new ATOM 12 N LYS A 2 3.939 -5.535 1.457 1.00 0.00 N ATOM 13 CA LYS A 2 3.372 -5.023 0.221 1.00 0.00 C ATOM 14 C LYS A 2 4.225 -3.857 -0.281 1.00 0.00 C ATOM 15 O LYS A 2 5.088 -3.358 0.440 1.00 0.00 O ATOM 16 CB LYS A 2 1.895 -4.669 0.412 1.00 0.00 C ATOM 17 CG LYS A 2 0.998 -5.603 -0.400 1.00 0.00 C ATOM 18 CD LYS A 2 1.225 -5.414 -1.902 1.00 0.00 C ATOM 19 CE LYS A 2 0.775 -4.023 -2.354 1.00 0.00 C ATOM 20 NZ LYS A 2 0.845 -3.910 -3.827 1.00 0.00 N ATOM 0 H LYS A 2 4.447 -6.414 1.362 1.00 0.00 H new ATOM 0 HA LYS A 2 3.392 -5.790 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.635 -4.737 1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.722 -3.637 0.107 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.202 -6.638 -0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.047 -5.409 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.281 -5.552 -2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.675 -6.176 -2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.245 -3.837 -2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.407 -3.263 -1.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.957 -2.911 -4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.657 -4.456 -4.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.031 -4.284 -4.246 1.00 0.00 H new ATOM 33 N PHE A 3 3.952 -3.452 -1.513 1.00 0.00 N ATOM 34 CA PHE A 3 4.682 -2.352 -2.119 1.00 0.00 C ATOM 35 C PHE A 3 4.977 -1.257 -1.092 1.00 0.00 C ATOM 36 O PHE A 3 6.117 -1.098 -0.658 1.00 0.00 O ATOM 37 CB PHE A 3 3.790 -1.777 -3.220 1.00 0.00 C ATOM 38 CG PHE A 3 4.400 -1.857 -4.621 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.514 -1.135 -4.921 1.00 0.00 C ATOM 40 CD2 PHE A 3 3.828 -2.648 -5.567 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.079 -1.209 -6.221 1.00 0.00 C ATOM 42 CE2 PHE A 3 4.392 -2.723 -6.868 1.00 0.00 C ATOM 43 CZ PHE A 3 5.506 -2.002 -7.167 1.00 0.00 C ATOM 0 H PHE A 3 3.235 -3.867 -2.108 1.00 0.00 H new ATOM 0 HA PHE A 3 5.634 -2.709 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.839 -2.310 -3.218 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.572 -0.734 -2.989 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.968 -0.506 -4.170 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.943 -3.220 -5.329 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.963 -0.636 -6.459 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.937 -3.352 -7.619 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.936 -2.059 -8.156 1.00 0.00 H new ATOM 53 N ALA A 4 3.928 -0.530 -0.732 1.00 0.00 N ATOM 54 CA ALA A 4 4.060 0.544 0.237 1.00 0.00 C ATOM 55 C ALA A 4 2.820 1.436 0.172 1.00 0.00 C ATOM 56 O ALA A 4 2.505 1.995 -0.878 1.00 0.00 O ATOM 57 CB ALA A 4 5.352 1.319 -0.035 1.00 0.00 C ATOM 0 H ALA A 4 2.984 -0.664 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 4 4.126 0.145 1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.452 2.125 0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.205 0.646 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.320 1.738 -1.041 1.00 0.00 H new HETATM 63 N DTR A 5 2.149 1.545 1.309 1.00 0.00 N HETATM 64 CA DTR A 5 0.949 2.361 1.396 1.00 0.00 C HETATM 65 CB DTR A 5 1.361 3.659 2.096 1.00 0.00 C HETATM 66 CG DTR A 5 2.558 3.507 3.036 1.00 0.00 C HETATM 67 CD1 DTR A 5 2.550 3.246 4.350 1.00 0.00 C HETATM 68 NE1 DTR A 5 3.829 3.182 4.862 1.00 0.00 N HETATM 69 CE2 DTR A 5 4.709 3.415 3.812 1.00 0.00 C HETATM 70 CZ2 DTR A 5 6.109 3.456 3.817 1.00 0.00 C HETATM 71 CH2 DTR A 5 6.730 3.715 2.589 1.00 0.00 C HETATM 72 CZ3 DTR A 5 5.952 3.918 1.455 1.00 0.00 C HETATM 73 CE3 DTR A 5 4.553 3.881 1.432 1.00 0.00 C HETATM 74 CD2 DTR A 5 3.952 3.618 2.676 1.00 0.00 C HETATM 75 C DTR A 5 -0.105 1.569 2.172 1.00 0.00 C HETATM 76 O DTR A 5 0.144 1.133 3.295 1.00 0.00 O HETATM 0 HZ3 DTR A 5 6.468 4.120 0.517 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 6.685 3.295 4.728 1.00 0.00 H new HETATM 0 HH2 DTR A 5 7.817 3.757 2.523 1.00 0.00 H new HETATM 0 HE3 DTR A 5 3.975 4.043 0.522 1.00 0.00 H new HETATM 0 HE1 DTR A 5 4.082 2.998 5.833 1.00 0.00 H new HETATM 0 HD1 DTR A 5 1.645 3.102 4.941 1.00 0.00 H new HETATM 0 HB3 DTR A 5 1.599 4.408 1.340 1.00 0.00 H new HETATM 0 HB2 DTR A 5 0.512 4.038 2.664 1.00 0.00 H new HETATM 0 HA DTR A 5 0.515 2.609 0.427 1.00 0.00 H new HETATM 87 N IAM A 6 -1.260 1.410 1.543 1.00 0.00 N HETATM 88 CA IAM A 6 -2.354 0.679 2.161 1.00 0.00 C HETATM 89 CB IAM A 6 -2.788 1.478 3.391 1.00 0.00 C HETATM 90 CG IAM A 6 -3.394 2.845 3.062 1.00 0.00 C HETATM 91 CD1 IAM A 6 -4.717 3.072 3.279 1.00 0.00 C HETATM 92 CE1 IAM A 6 -5.280 4.340 2.975 1.00 0.00 C HETATM 93 CZ IAM A 6 -4.494 5.326 2.463 1.00 0.00 C HETATM 94 CE2 IAM A 6 -3.171 5.099 2.246 1.00 0.00 C HETATM 95 CD2 IAM A 6 -2.609 3.831 2.552 1.00 0.00 C HETATM 96 CT IAM A 6 -5.104 6.700 2.134 1.00 0.00 C HETATM 97 NH IAM A 6 -4.540 7.194 0.859 1.00 0.00 N HETATM 98 CI IAM A 6 -4.180 8.621 0.712 1.00 0.00 C HETATM 99 CK1 IAM A 6 -2.781 8.862 1.312 1.00 0.00 C HETATM 100 CK2 IAM A 6 -5.214 9.490 1.450 1.00 0.00 C HETATM 101 C IAM A 6 -3.541 0.554 1.203 1.00 0.00 C HETATM 102 O IAM A 6 -4.088 -0.533 1.025 1.00 0.00 O HETATM 0 HK23 IAM A 6 -6.203 9.319 1.024 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -5.224 9.225 2.507 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -4.949 10.542 1.342 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -2.788 8.596 2.369 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -2.049 8.247 0.788 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -2.515 9.914 1.204 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -6.188 6.620 2.058 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -4.892 7.406 2.937 1.00 0.00 H new HETATM 0 HI IAM A 6 -4.172 8.887 -0.345 1.00 0.00 H new HETATM 0 HH IAM A 6 -4.399 6.550 0.081 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -2.542 5.890 1.837 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -6.340 4.523 3.151 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -1.549 3.648 2.378 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -5.346 2.280 3.686 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -3.517 0.894 3.952 1.00 0.00 H new HETATM 0 HB IAM A 6 -1.925 1.621 4.042 1.00 0.00 H new HETATM 0 HA IAM A 6 -2.027 -0.327 2.424 1.00 0.00 H new ATOM 121 N THR A 7 -3.902 1.682 0.609 1.00 0.00 N ATOM 122 CA THR A 7 -5.013 1.713 -0.327 1.00 0.00 C ATOM 123 C THR A 7 -4.784 0.710 -1.458 1.00 0.00 C ATOM 124 O THR A 7 -4.942 -0.495 -1.265 1.00 0.00 O ATOM 125 CB THR A 7 -5.178 3.153 -0.815 1.00 0.00 C ATOM 126 OG1 THR A 7 -5.536 3.880 0.357 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.385 3.323 -1.741 1.00 0.00 C ATOM 0 H THR A 7 -3.445 2.581 0.758 1.00 0.00 H new ATOM 0 HA THR A 7 -5.944 1.408 0.152 1.00 0.00 H new ATOM 0 HB THR A 7 -4.273 3.464 -1.336 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.661 4.825 0.130 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.456 4.363 -2.059 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.265 2.684 -2.616 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.294 3.043 -1.209 1.00 0.00 H new HETATM 135 N IYR A 8 -4.418 1.244 -2.614 1.00 0.00 N HETATM 136 CA IYR A 8 -4.167 0.410 -3.777 1.00 0.00 C HETATM 137 CB IYR A 8 -3.176 1.199 -4.682 1.00 0.00 C HETATM 138 CC IYR A 8 -2.258 2.208 -3.981 1.00 0.00 C HETATM 139 CD IYR A 8 -2.470 3.578 -4.159 1.00 0.00 C HETATM 140 CE IYR A 8 -1.644 4.502 -3.525 1.00 0.00 C HETATM 141 IE IYR A 8 -1.979 6.585 -3.825 1.00 0.00 I HETATM 142 CF IYR A 8 -0.604 4.062 -2.711 1.00 0.00 C HETATM 143 OF IYR A 8 0.210 4.967 -2.093 1.00 0.00 O HETATM 144 CG IYR A 8 -0.388 2.699 -2.528 1.00 0.00 C HETATM 145 CH IYR A 8 -1.215 1.772 -3.159 1.00 0.00 C HETATM 146 C IYR A 8 -3.496 -0.905 -3.376 1.00 0.00 C HETATM 147 O IYR A 8 -3.705 -1.934 -4.016 1.00 0.00 O HETATM 0 HH IYR A 8 -1.048 0.705 -3.011 1.00 0.00 H new HETATM 0 HG IYR A 8 0.428 2.357 -1.891 1.00 0.00 H new HETATM 0 HF IYR A 8 -0.072 5.875 -2.330 1.00 0.00 H new HETATM 0 HD IYR A 8 -3.284 3.924 -4.796 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -2.550 0.479 -5.210 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -3.755 1.732 -5.436 1.00 0.00 H new HETATM 0 HA IYR A 8 -5.107 0.180 -4.278 1.00 0.00 H new HETATM 0 H IYR A 8 -3.965 2.154 -2.532 1.00 0.00 H new ATOM 156 N THR A 9 -2.705 -0.829 -2.316 1.00 0.00 N ATOM 157 CA THR A 9 -2.002 -2.000 -1.819 1.00 0.00 C ATOM 158 C THR A 9 -2.965 -2.922 -1.070 1.00 0.00 C ATOM 159 O THR A 9 -4.181 -2.752 -1.150 1.00 0.00 O ATOM 160 CB THR A 9 -0.830 -1.519 -0.962 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.379 -0.461 -0.182 1.00 0.00 O ATOM 162 CG2 THR A 9 0.264 -0.842 -1.790 1.00 0.00 C ATOM 0 H THR A 9 -2.535 0.026 -1.787 1.00 0.00 H new ATOM 0 HA THR A 9 -1.601 -2.598 -2.637 1.00 0.00 H new ATOM 0 HB THR A 9 -0.405 -2.366 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.106 0.401 -0.561 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.071 -0.520 -1.132 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.653 -1.547 -2.524 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.152 0.024 -2.304 1.00 0.00 H new ATOM 170 N SER A 10 -2.385 -3.878 -0.360 1.00 0.00 N ATOM 171 CA SER A 10 -3.177 -4.828 0.404 1.00 0.00 C ATOM 172 C SER A 10 -2.950 -4.615 1.901 1.00 0.00 C ATOM 173 O SER A 10 -3.867 -4.224 2.622 1.00 0.00 O ATOM 174 CB SER A 10 -2.840 -6.279 -0.023 1.00 0.00 C ATOM 175 OG SER A 10 -3.881 -7.210 0.295 1.00 0.00 O ATOM 0 H SER A 10 -1.376 -4.016 -0.297 1.00 0.00 H new ATOM 0 HA SER A 10 -4.234 -4.661 0.197 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.654 -6.302 -1.097 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.918 -6.592 0.467 1.00 0.00 H new ATOM 0 HG SER A 10 -3.618 -8.108 0.003 1.00 0.00 H new ATOM 181 N CYS A 11 -1.724 -4.881 2.325 1.00 0.00 N ATOM 182 CA CYS A 11 -1.365 -4.723 3.725 1.00 0.00 C ATOM 183 C CYS A 11 -1.474 -3.241 4.084 1.00 0.00 C ATOM 184 O CYS A 11 -0.802 -2.346 3.382 1.00 0.00 O ATOM 185 CB CYS A 11 0.030 -5.281 4.016 1.00 0.00 C ATOM 186 SG CYS A 11 0.962 -4.382 5.310 1.00 0.00 S ATOM 0 H CYS A 11 -0.966 -5.205 1.724 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.051 -5.297 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.067 -6.324 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.611 -5.267 3.094 1.00 0.00 H new TER 191 CYS A 11