USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=6 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+ 168:sc= 0 (180deg=-0.124) USER MOD Single : A 2 LYS NZ :NH3+ 153:sc= -0.896 (180deg=-1.61!) USER MOD Single : A 7 THR OG1 : rot -150:sc= -4.7! USER MOD Single : A 8 IYR OF : rot -1:sc= 1.05 USER MOD Single : A 9 THR OG1 : rot 24:sc= -3.81! USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.770 -4.536 4.614 1.00 0.00 N ATOM 2 CA CYS A 1 3.239 -5.793 4.117 1.00 0.00 C ATOM 3 C CYS A 1 2.701 -5.564 2.705 1.00 0.00 C ATOM 4 O CYS A 1 1.578 -5.957 2.392 1.00 0.00 O ATOM 5 CB CYS A 1 2.169 -6.364 5.051 1.00 0.00 C ATOM 6 SG CYS A 1 1.313 -7.853 4.420 1.00 0.00 S ATOM 0 H1 CYS A 1 3.953 -4.616 5.635 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.657 -4.314 4.119 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.080 -3.777 4.445 1.00 0.00 H new ATOM 0 HA CYS A 1 4.034 -6.538 4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.633 -6.607 6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.426 -5.590 5.245 1.00 0.00 H new ATOM 12 N LYS A 2 3.527 -4.926 1.888 1.00 0.00 N ATOM 13 CA LYS A 2 3.147 -4.638 0.515 1.00 0.00 C ATOM 14 C LYS A 2 4.114 -3.606 -0.071 1.00 0.00 C ATOM 15 O LYS A 2 4.936 -3.044 0.648 1.00 0.00 O ATOM 16 CB LYS A 2 1.677 -4.216 0.442 1.00 0.00 C ATOM 17 CG LYS A 2 0.827 -5.299 -0.223 1.00 0.00 C ATOM 18 CD LYS A 2 1.202 -5.462 -1.698 1.00 0.00 C ATOM 19 CE LYS A 2 0.840 -4.209 -2.498 1.00 0.00 C ATOM 20 NZ LYS A 2 -0.270 -4.496 -3.434 1.00 0.00 N ATOM 0 H LYS A 2 4.457 -4.601 2.150 1.00 0.00 H new ATOM 0 HA LYS A 2 3.227 -5.535 -0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.301 -4.020 1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.590 -3.285 -0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.966 -6.246 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.229 -5.041 -0.139 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.271 -5.657 -1.786 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.685 -6.326 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.553 -3.407 -1.818 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.711 -3.860 -3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.801 -3.622 -3.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.115 -4.865 -4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.906 -5.203 -3.012 1.00 0.00 H new ATOM 33 N PHE A 3 3.978 -3.390 -1.371 1.00 0.00 N ATOM 34 CA PHE A 3 4.829 -2.434 -2.061 1.00 0.00 C ATOM 35 C PHE A 3 5.104 -1.212 -1.186 1.00 0.00 C ATOM 36 O PHE A 3 6.249 -0.954 -0.816 1.00 0.00 O ATOM 37 CB PHE A 3 4.074 -1.990 -3.317 1.00 0.00 C ATOM 38 CG PHE A 3 4.779 -2.349 -4.626 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.895 -1.671 -5.006 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.286 -3.345 -5.411 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.548 -2.003 -6.223 1.00 0.00 C ATOM 42 CE2 PHE A 3 4.940 -3.677 -6.629 1.00 0.00 C ATOM 43 CZ PHE A 3 6.056 -2.999 -7.008 1.00 0.00 C ATOM 0 H PHE A 3 3.293 -3.859 -1.964 1.00 0.00 H new ATOM 0 HA PHE A 3 5.787 -2.895 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.084 -2.445 -3.313 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.929 -0.910 -3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.285 -0.880 -4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.399 -3.883 -5.109 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.434 -1.465 -6.525 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.550 -4.468 -7.253 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.552 -3.252 -7.933 1.00 0.00 H new ATOM 53 N ALA A 4 4.036 -0.488 -0.881 1.00 0.00 N ATOM 54 CA ALA A 4 4.148 0.701 -0.054 1.00 0.00 C ATOM 55 C ALA A 4 2.883 1.548 -0.212 1.00 0.00 C ATOM 56 O ALA A 4 2.435 1.797 -1.330 1.00 0.00 O ATOM 57 CB ALA A 4 5.416 1.470 -0.435 1.00 0.00 C ATOM 0 H ALA A 4 3.089 -0.703 -1.192 1.00 0.00 H new ATOM 0 HA ALA A 4 4.234 0.430 0.998 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.501 2.362 0.185 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.288 0.835 -0.278 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.364 1.761 -1.484 1.00 0.00 H new HETATM 63 N DTR A 5 2.343 1.964 0.922 1.00 0.00 N HETATM 64 CA DTR A 5 1.139 2.777 0.925 1.00 0.00 C HETATM 65 CB DTR A 5 1.584 4.207 1.247 1.00 0.00 C HETATM 66 CG DTR A 5 3.096 4.421 1.164 1.00 0.00 C HETATM 67 CD1 DTR A 5 3.958 4.615 2.171 1.00 0.00 C HETATM 68 NE1 DTR A 5 5.249 4.771 1.709 1.00 0.00 N HETATM 69 CE2 DTR A 5 5.209 4.669 0.323 1.00 0.00 C HETATM 70 CZ2 DTR A 5 6.255 4.758 -0.604 1.00 0.00 C HETATM 71 CH2 DTR A 5 5.904 4.616 -1.952 1.00 0.00 C HETATM 72 CZ3 DTR A 5 4.576 4.399 -2.299 1.00 0.00 C HETATM 73 CE3 DTR A 5 3.519 4.308 -1.384 1.00 0.00 C HETATM 74 CD2 DTR A 5 3.896 4.454 -0.038 1.00 0.00 C HETATM 75 C DTR A 5 0.180 2.199 1.967 1.00 0.00 C HETATM 76 O DTR A 5 0.532 2.072 3.138 1.00 0.00 O HETATM 0 HZ3 DTR A 5 4.340 4.292 -3.358 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 7.286 4.928 -0.293 1.00 0.00 H new HETATM 0 HH2 DTR A 5 6.669 4.675 -2.726 1.00 0.00 H new HETATM 0 HE3 DTR A 5 2.487 4.138 -1.691 1.00 0.00 H new HETATM 0 HE1 DTR A 5 6.079 4.932 2.279 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.675 4.646 3.223 1.00 0.00 H new HETATM 0 HB3 DTR A 5 1.092 4.894 0.558 1.00 0.00 H new HETATM 0 HB2 DTR A 5 1.245 4.465 2.250 1.00 0.00 H new HETATM 0 HA DTR A 5 0.611 2.781 -0.029 1.00 0.00 H new HETATM 87 N IAM A 6 -1.014 1.864 1.501 1.00 0.00 N HETATM 88 CA IAM A 6 -2.028 1.303 2.379 1.00 0.00 C HETATM 89 CB IAM A 6 -2.361 2.372 3.422 1.00 0.00 C HETATM 90 CG IAM A 6 -3.231 3.511 2.888 1.00 0.00 C HETATM 91 CD1 IAM A 6 -2.683 4.473 2.099 1.00 0.00 C HETATM 92 CE1 IAM A 6 -3.491 5.531 1.602 1.00 0.00 C HETATM 93 CZ IAM A 6 -4.812 5.582 1.920 1.00 0.00 C HETATM 94 CE2 IAM A 6 -5.360 4.620 2.708 1.00 0.00 C HETATM 95 CD2 IAM A 6 -4.552 3.562 3.204 1.00 0.00 C HETATM 96 CT IAM A 6 -5.689 6.727 1.380 1.00 0.00 C HETATM 97 NH IAM A 6 -4.996 7.385 0.252 1.00 0.00 N HETATM 98 CI IAM A 6 -4.593 8.805 0.357 1.00 0.00 C HETATM 99 CK1 IAM A 6 -5.603 9.683 -0.402 1.00 0.00 C HETATM 100 CK2 IAM A 6 -3.192 8.986 -0.253 1.00 0.00 C HETATM 101 C IAM A 6 -3.298 0.955 1.600 1.00 0.00 C HETATM 102 O IAM A 6 -3.848 -0.135 1.755 1.00 0.00 O HETATM 0 HK23 IAM A 6 -2.477 8.364 0.286 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -3.211 8.690 -1.302 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -2.894 10.032 -0.176 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -5.625 9.389 -1.451 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -6.595 9.554 0.031 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -5.306 10.729 -0.325 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -6.653 6.338 1.052 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -5.889 7.450 2.170 1.00 0.00 H new HETATM 0 HI IAM A 6 -4.573 9.101 1.406 1.00 0.00 H new HETATM 0 HH IAM A 6 -4.796 6.860 -0.599 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -6.420 4.660 2.960 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -3.052 6.301 0.967 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -4.991 2.792 3.838 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -1.623 4.433 1.847 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -2.873 1.900 4.261 1.00 0.00 H new HETATM 0 HB IAM A 6 -1.432 2.789 3.810 1.00 0.00 H new HETATM 0 HA IAM A 6 -1.654 0.388 2.839 1.00 0.00 H new ATOM 121 N THR A 7 -3.725 1.900 0.777 1.00 0.00 N ATOM 122 CA THR A 7 -4.921 1.708 -0.028 1.00 0.00 C ATOM 123 C THR A 7 -4.711 0.572 -1.029 1.00 0.00 C ATOM 124 O THR A 7 -4.796 -0.602 -0.667 1.00 0.00 O ATOM 125 CB THR A 7 -5.264 3.045 -0.690 1.00 0.00 C ATOM 126 OG1 THR A 7 -5.895 3.794 0.346 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.348 2.905 -1.763 1.00 0.00 C ATOM 0 H THR A 7 -3.265 2.801 0.649 1.00 0.00 H new ATOM 0 HA THR A 7 -5.769 1.406 0.587 1.00 0.00 H new ATOM 0 HB THR A 7 -4.365 3.471 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.545 4.413 -0.047 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.554 3.881 -2.201 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.004 2.223 -2.541 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.258 2.510 -1.311 1.00 0.00 H new HETATM 135 N IYR A 8 -4.443 0.957 -2.267 1.00 0.00 N HETATM 136 CA IYR A 8 -4.222 -0.017 -3.323 1.00 0.00 C HETATM 137 CB IYR A 8 -3.317 0.677 -4.382 1.00 0.00 C HETATM 138 CC IYR A 8 -2.396 1.794 -3.874 1.00 0.00 C HETATM 139 CD IYR A 8 -2.713 3.129 -4.143 1.00 0.00 C HETATM 140 CE IYR A 8 -1.885 4.151 -3.687 1.00 0.00 C HETATM 141 IE IYR A 8 -2.381 6.176 -4.122 1.00 0.00 I HETATM 142 CF IYR A 8 -0.737 3.842 -2.958 1.00 0.00 C HETATM 143 OF IYR A 8 0.078 4.843 -2.513 1.00 0.00 O HETATM 144 CG IYR A 8 -0.419 2.516 -2.686 1.00 0.00 C HETATM 145 CH IYR A 8 -1.246 1.492 -3.140 1.00 0.00 C HETATM 146 C IYR A 8 -3.475 -1.242 -2.792 1.00 0.00 C HETATM 147 O IYR A 8 -3.730 -2.365 -3.224 1.00 0.00 O HETATM 0 HH IYR A 8 -0.996 0.454 -2.923 1.00 0.00 H new HETATM 0 HG IYR A 8 0.479 2.278 -2.116 1.00 0.00 H new HETATM 0 HF IYR A 8 -0.276 5.708 -2.807 1.00 0.00 H new HETATM 0 HD IYR A 8 -3.611 3.370 -4.711 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -2.698 -0.086 -4.854 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -3.959 1.092 -5.159 1.00 0.00 H new HETATM 0 HA IYR A 8 -5.177 -0.345 -3.732 1.00 0.00 H new HETATM 0 H IYR A 8 -4.025 1.885 -2.333 1.00 0.00 H new ATOM 156 N THR A 9 -2.568 -0.985 -1.862 1.00 0.00 N ATOM 157 CA THR A 9 -1.781 -2.052 -1.267 1.00 0.00 C ATOM 158 C THR A 9 -2.697 -3.089 -0.617 1.00 0.00 C ATOM 159 O THR A 9 -3.649 -2.735 0.077 1.00 0.00 O ATOM 160 CB THR A 9 -0.789 -1.419 -0.289 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.614 -0.713 0.634 1.00 0.00 O ATOM 162 CG2 THR A 9 0.061 -0.327 -0.941 1.00 0.00 C ATOM 0 H THR A 9 -2.360 -0.052 -1.505 1.00 0.00 H new ATOM 0 HA THR A 9 -1.213 -2.594 -2.023 1.00 0.00 H new ATOM 0 HB THR A 9 -0.136 -2.192 0.117 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.510 -1.110 0.642 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.748 0.089 -0.203 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.630 -0.754 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.588 0.463 -1.318 1.00 0.00 H new ATOM 170 N SER A 10 -2.377 -4.351 -0.864 1.00 0.00 N ATOM 171 CA SER A 10 -3.160 -5.444 -0.311 1.00 0.00 C ATOM 172 C SER A 10 -3.309 -5.266 1.201 1.00 0.00 C ATOM 173 O SER A 10 -4.422 -5.124 1.706 1.00 0.00 O ATOM 174 CB SER A 10 -2.512 -6.806 -0.664 1.00 0.00 C ATOM 175 OG SER A 10 -3.386 -7.915 -0.429 1.00 0.00 O ATOM 0 H SER A 10 -1.586 -4.641 -1.439 1.00 0.00 H new ATOM 0 HA SER A 10 -4.157 -5.431 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.214 -6.800 -1.712 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.604 -6.934 -0.075 1.00 0.00 H new ATOM 0 HG SER A 10 -2.929 -8.748 -0.669 1.00 0.00 H new ATOM 181 N CYS A 11 -2.174 -5.282 1.883 1.00 0.00 N ATOM 182 CA CYS A 11 -2.164 -5.125 3.327 1.00 0.00 C ATOM 183 C CYS A 11 -2.460 -3.658 3.652 1.00 0.00 C ATOM 184 O CYS A 11 -2.141 -2.718 2.782 1.00 0.00 O ATOM 185 CB CYS A 11 -0.841 -5.589 3.938 1.00 0.00 C ATOM 186 SG CYS A 11 -0.460 -7.362 3.688 1.00 0.00 S ATOM 0 H CYS A 11 -1.253 -5.402 1.461 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.934 -5.757 3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.032 -4.995 3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.859 -5.383 5.008 1.00 0.00 H new TER 191 CYS A 11