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+ -174:sc= -1.57! (180deg=-1.89!) USER MOD Single : A 7 THR OG1 : rot -150:sc= -5.05! USER MOD Single : A 8 IYR OF : rot -0:sc= 1.08 USER MOD Single : A 9 THR OG1 : rot 86:sc= -4.18! USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.359 -6.253 3.347 1.00 0.00 N ATOM 2 CA CYS A 1 3.910 -6.164 3.410 1.00 0.00 C ATOM 3 C CYS A 1 3.427 -5.338 2.217 1.00 0.00 C ATOM 4 O CYS A 1 2.872 -4.254 2.391 1.00 0.00 O ATOM 5 CB CYS A 1 3.438 -5.574 4.741 1.00 0.00 C ATOM 6 SG CYS A 1 1.779 -6.127 5.282 1.00 0.00 S ATOM 0 H1 CYS A 1 5.708 -6.812 4.152 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.640 -6.713 2.458 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.768 -5.297 3.387 1.00 0.00 H new ATOM 0 HA CYS A 1 3.479 -7.164 3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.162 -5.833 5.514 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.434 -4.487 4.659 1.00 0.00 H new ATOM 12 N LYS A 2 3.652 -5.884 1.030 1.00 0.00 N ATOM 13 CA LYS A 2 3.247 -5.211 -0.192 1.00 0.00 C ATOM 14 C LYS A 2 4.200 -4.046 -0.468 1.00 0.00 C ATOM 15 O LYS A 2 4.994 -3.673 0.392 1.00 0.00 O ATOM 16 CB LYS A 2 1.776 -4.797 -0.112 1.00 0.00 C ATOM 17 CG LYS A 2 0.922 -5.615 -1.082 1.00 0.00 C ATOM 18 CD LYS A 2 1.289 -5.303 -2.534 1.00 0.00 C ATOM 19 CE LYS A 2 0.862 -3.885 -2.914 1.00 0.00 C ATOM 20 NZ LYS A 2 -0.351 -3.918 -3.760 1.00 0.00 N ATOM 0 H LYS A 2 4.110 -6.785 0.889 1.00 0.00 H new ATOM 0 HA LYS A 2 3.318 -5.889 -1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.410 -4.936 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.680 -3.736 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.063 -6.678 -0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.133 -5.398 -0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.365 -5.412 -2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.808 -6.022 -3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.668 -3.304 -2.013 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.671 -3.386 -3.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.569 -2.957 -4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.187 -4.539 -4.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.152 -4.282 -3.205 1.00 0.00 H new ATOM 33 N PHE A 3 4.087 -3.505 -1.673 1.00 0.00 N ATOM 34 CA PHE A 3 4.928 -2.390 -2.072 1.00 0.00 C ATOM 35 C PHE A 3 5.096 -1.390 -0.928 1.00 0.00 C ATOM 36 O PHE A 3 6.164 -1.305 -0.326 1.00 0.00 O ATOM 37 CB PHE A 3 4.226 -1.698 -3.242 1.00 0.00 C ATOM 38 CG PHE A 3 5.034 -1.696 -4.542 1.00 0.00 C ATOM 39 CD1 PHE A 3 6.154 -0.931 -4.644 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.632 -2.458 -5.592 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.904 -0.928 -5.851 1.00 0.00 C ATOM 42 CE2 PHE A 3 5.382 -2.458 -6.798 1.00 0.00 C ATOM 43 CZ PHE A 3 6.502 -1.692 -6.902 1.00 0.00 C ATOM 0 H PHE A 3 3.427 -3.818 -2.385 1.00 0.00 H new ATOM 0 HA PHE A 3 5.919 -2.752 -2.348 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.270 -2.191 -3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.006 -0.668 -2.962 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.473 -0.326 -3.808 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.742 -3.064 -5.510 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.792 -0.320 -5.934 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.064 -3.066 -7.632 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.072 -1.691 -7.819 1.00 0.00 H new ATOM 53 N ALA A 4 4.023 -0.659 -0.662 1.00 0.00 N ATOM 54 CA ALA A 4 4.038 0.333 0.399 1.00 0.00 C ATOM 55 C ALA A 4 2.852 1.283 0.221 1.00 0.00 C ATOM 56 O ALA A 4 2.742 1.960 -0.801 1.00 0.00 O ATOM 57 CB ALA A 4 5.380 1.068 0.393 1.00 0.00 C ATOM 0 H ALA A 4 3.138 -0.734 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 4 3.933 -0.146 1.373 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.391 1.812 1.189 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.187 0.353 0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.519 1.563 -0.568 1.00 0.00 H new HETATM 63 N DTR A 5 1.995 1.304 1.231 1.00 0.00 N HETATM 64 CA DTR A 5 0.820 2.160 1.197 1.00 0.00 C HETATM 65 CB DTR A 5 1.277 3.537 1.686 1.00 0.00 C HETATM 66 CG DTR A 5 2.783 3.640 1.935 1.00 0.00 C HETATM 67 CD1 DTR A 5 3.664 4.455 1.338 1.00 0.00 C HETATM 68 NE1 DTR A 5 4.941 4.264 1.825 1.00 0.00 N HETATM 69 CE2 DTR A 5 4.872 3.267 2.792 1.00 0.00 C HETATM 70 CZ2 DTR A 5 5.894 2.716 3.574 1.00 0.00 C HETATM 71 CH2 DTR A 5 5.517 1.714 4.476 1.00 0.00 C HETATM 72 CZ3 DTR A 5 4.185 1.322 4.551 1.00 0.00 C HETATM 73 CE3 DTR A 5 3.151 1.862 3.775 1.00 0.00 C HETATM 74 CD2 DTR A 5 3.555 2.867 2.879 1.00 0.00 C HETATM 75 C DTR A 5 -0.248 1.530 2.092 1.00 0.00 C HETATM 76 O DTR A 5 0.065 0.981 3.147 1.00 0.00 O HETATM 0 HZ3 DTR A 5 3.927 0.539 5.264 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 6.928 3.049 3.485 1.00 0.00 H new HETATM 0 HH2 DTR A 5 6.264 1.244 5.116 1.00 0.00 H new HETATM 0 HE3 DTR A 5 2.116 1.530 3.859 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.781 4.762 1.530 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.404 5.178 0.565 1.00 0.00 H new HETATM 0 HB3 DTR A 5 0.989 4.287 0.949 1.00 0.00 H new HETATM 0 HB2 DTR A 5 0.749 3.777 2.609 1.00 0.00 H new HETATM 0 HA DTR A 5 0.383 2.268 0.204 1.00 0.00 H new HETATM 87 N IAM A 6 -1.489 1.630 1.639 1.00 0.00 N HETATM 88 CA IAM A 6 -2.607 1.078 2.386 1.00 0.00 C HETATM 89 CB IAM A 6 -3.011 2.125 3.424 1.00 0.00 C HETATM 90 CG IAM A 6 -3.780 3.314 2.845 1.00 0.00 C HETATM 91 CD1 IAM A 6 -5.115 3.438 3.078 1.00 0.00 C HETATM 92 CE1 IAM A 6 -5.828 4.543 2.539 1.00 0.00 C HETATM 93 CZ IAM A 6 -5.178 5.472 1.789 1.00 0.00 C HETATM 94 CE2 IAM A 6 -3.844 5.348 1.558 1.00 0.00 C HETATM 95 CD2 IAM A 6 -3.131 4.244 2.096 1.00 0.00 C HETATM 96 CT IAM A 6 -5.951 6.669 1.207 1.00 0.00 C HETATM 97 NH IAM A 6 -5.056 7.843 1.135 1.00 0.00 N HETATM 98 CI IAM A 6 -5.177 8.929 2.133 1.00 0.00 C HETATM 99 CK1 IAM A 6 -3.831 9.669 2.252 1.00 0.00 C HETATM 100 CK2 IAM A 6 -5.557 8.330 3.498 1.00 0.00 C HETATM 101 C IAM A 6 -3.798 0.804 1.465 1.00 0.00 C HETATM 102 O IAM A 6 -4.418 -0.256 1.545 1.00 0.00 O HETATM 0 HK23 IAM A 6 -6.509 7.807 3.413 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -4.785 7.629 3.815 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -5.646 9.129 4.234 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -3.058 8.969 2.569 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -3.562 10.093 1.285 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -3.919 10.469 2.987 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -6.329 6.424 0.214 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -6.816 6.895 1.830 1.00 0.00 H new HETATM 0 HI IAM A 6 -5.949 9.630 1.817 1.00 0.00 H new HETATM 0 HH IAM A 6 -4.355 7.905 0.397 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -3.322 6.095 0.960 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -6.897 4.646 2.727 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -2.062 4.142 1.908 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -5.636 2.691 3.677 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -3.624 1.646 4.187 1.00 0.00 H new HETATM 0 HB IAM A 6 -2.114 2.494 3.921 1.00 0.00 H new HETATM 0 HA IAM A 6 -2.316 0.136 2.851 1.00 0.00 H new ATOM 121 N THR A 7 -4.083 1.777 0.612 1.00 0.00 N ATOM 122 CA THR A 7 -5.190 1.653 -0.322 1.00 0.00 C ATOM 123 C THR A 7 -4.856 0.632 -1.412 1.00 0.00 C ATOM 124 O THR A 7 -4.905 -0.574 -1.173 1.00 0.00 O ATOM 125 CB THR A 7 -5.503 3.046 -0.872 1.00 0.00 C ATOM 126 OG1 THR A 7 -6.205 3.689 0.189 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.513 3.010 -2.020 1.00 0.00 C ATOM 0 H THR A 7 -3.567 2.654 0.548 1.00 0.00 H new ATOM 0 HA THR A 7 -6.084 1.274 0.173 1.00 0.00 H new ATOM 0 HB THR A 7 -4.581 3.515 -1.215 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.835 4.341 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.699 4.024 -2.373 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.114 2.409 -2.837 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.447 2.571 -1.669 1.00 0.00 H new HETATM 135 N IYR A 8 -4.525 1.152 -2.583 1.00 0.00 N HETATM 136 CA IYR A 8 -4.183 0.301 -3.711 1.00 0.00 C HETATM 137 CB IYR A 8 -3.265 1.146 -4.641 1.00 0.00 C HETATM 138 CC IYR A 8 -2.485 2.290 -3.983 1.00 0.00 C HETATM 139 CD IYR A 8 -2.838 3.616 -4.255 1.00 0.00 C HETATM 140 CE IYR A 8 -2.139 4.664 -3.662 1.00 0.00 C HETATM 141 IE IYR A 8 -2.687 6.673 -4.105 1.00 0.00 I HETATM 142 CF IYR A 8 -1.085 4.391 -2.794 1.00 0.00 C HETATM 143 OF IYR A 8 -0.395 5.417 -2.213 1.00 0.00 O HETATM 144 CG IYR A 8 -0.730 3.074 -2.515 1.00 0.00 C HETATM 145 CH IYR A 8 -1.430 2.023 -3.107 1.00 0.00 C HETATM 146 C IYR A 8 -3.392 -0.926 -3.251 1.00 0.00 C HETATM 147 O IYR A 8 -3.483 -1.991 -3.858 1.00 0.00 O HETATM 0 HH IYR A 8 -1.154 0.992 -2.886 1.00 0.00 H new HETATM 0 HG IYR A 8 0.095 2.864 -1.834 1.00 0.00 H new HETATM 0 HF IYR A 8 -0.765 6.273 -2.515 1.00 0.00 H new HETATM 0 HD IYR A 8 -3.664 3.830 -4.934 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -2.549 0.474 -5.114 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -3.881 1.567 -5.436 1.00 0.00 H new HETATM 0 HA IYR A 8 -5.091 -0.039 -4.210 1.00 0.00 H new HETATM 0 H IYR A 8 -4.163 2.104 -2.535 1.00 0.00 H new ATOM 156 N THR A 9 -2.632 -0.734 -2.184 1.00 0.00 N ATOM 157 CA THR A 9 -1.824 -1.810 -1.636 1.00 0.00 C ATOM 158 C THR A 9 -2.721 -2.905 -1.054 1.00 0.00 C ATOM 159 O THR A 9 -3.932 -2.900 -1.268 1.00 0.00 O ATOM 160 CB THR A 9 -0.861 -1.206 -0.611 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.699 -0.418 0.229 1.00 0.00 O ATOM 162 CG2 THR A 9 0.099 -0.192 -1.237 1.00 0.00 C ATOM 0 H THR A 9 -2.558 0.152 -1.683 1.00 0.00 H new ATOM 0 HA THR A 9 -1.232 -2.294 -2.412 1.00 0.00 H new ATOM 0 HB THR A 9 -0.288 -2.003 -0.137 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.075 -0.981 0.937 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.760 0.206 -0.467 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.694 -0.682 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.472 0.623 -1.682 1.00 0.00 H new ATOM 170 N SER A 10 -2.091 -3.819 -0.329 1.00 0.00 N ATOM 171 CA SER A 10 -2.816 -4.918 0.284 1.00 0.00 C ATOM 172 C SER A 10 -2.796 -4.774 1.806 1.00 0.00 C ATOM 173 O SER A 10 -3.839 -4.845 2.455 1.00 0.00 O ATOM 174 CB SER A 10 -2.221 -6.277 -0.167 1.00 0.00 C ATOM 175 OG SER A 10 -3.130 -7.369 0.012 1.00 0.00 O ATOM 0 H SER A 10 -1.086 -3.820 -0.153 1.00 0.00 H new ATOM 0 HA SER A 10 -3.855 -4.888 -0.044 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.939 -6.214 -1.218 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.309 -6.474 0.396 1.00 0.00 H new ATOM 0 HG SER A 10 -2.706 -8.200 -0.289 1.00 0.00 H new ATOM 181 N CYS A 11 -1.597 -4.572 2.335 1.00 0.00 N ATOM 182 CA CYS A 11 -1.428 -4.416 3.770 1.00 0.00 C ATOM 183 C CYS A 11 -2.536 -3.496 4.287 1.00 0.00 C ATOM 184 O CYS A 11 -3.576 -3.228 3.520 1.00 0.00 O ATOM 185 CB CYS A 11 -0.036 -3.885 4.119 1.00 0.00 C ATOM 186 SG CYS A 11 0.664 -4.536 5.680 1.00 0.00 S ATOM 0 H CYS A 11 -0.734 -4.513 1.795 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.508 -5.388 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.645 -4.127 3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.083 -2.798 4.184 1.00 0.00 H new TER 191 CYS A 11