Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
512385 | 2lc3 RC | 17594 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 100.404
_Stereo_assign_list.Total_e_high_states 542.921
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QB 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.109 0 0
1 9 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QG 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 10 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 CYS QB 82 no 100.0 0.0 0.000 3.601 3.601 6 2 no 0.102 0 0
1 16 TRP QB 36 no 100.0 94.7 0.082 0.087 0.005 15 1 no 0.124 0 0
1 17 SER QB 32 no 100.0 100.0 0.354 0.354 0.000 16 6 no 0.011 0 0
1 18 ILE QG 38 no 100.0 100.0 1.084 1.085 0.000 15 5 no 0.054 0 0
1 19 GLU QB 34 no 100.0 99.4 1.094 1.100 0.006 16 8 no 0.207 0 0
1 19 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.117 0 0
1 20 HIS QB 37 no 100.0 99.6 1.326 1.331 0.005 15 3 no 0.124 0 0
1 21 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 26 6 no 0.010 0 0
1 22 GLU QB 44 no 100.0 97.2 0.717 0.738 0.020 14 2 no 0.259 0 0
1 22 GLU QG 7 no 100.0 98.7 1.587 1.608 0.021 30 10 no 0.246 0 0
1 23 GLN QB 25 no 100.0 23.7 1.985 8.367 6.382 18 9 no 0.243 0 0
1 23 GLN QE 35 no 100.0 100.0 0.680 0.680 0.000 16 11 no 0.000 0 0
1 23 GLN QG 27 no 100.0 100.0 1.377 1.377 0.000 17 7 no 0.000 0 0
1 24 TYR QB 14 no 100.0 100.0 2.246 2.247 0.001 24 10 no 0.143 0 0
1 24 TYR QD 21 yes 100.0 100.0 54.394 54.405 0.011 20 8 no 0.224 0 0
1 24 TYR QE 61 yes 100.0 100.0 24.724 24.724 0.000 10 5 no 0.030 0 0
1 25 LEU QD 1 no 100.0 100.0 29.068 29.074 0.006 60 14 no 0.118 0 0
1 26 GLY QA 33 no 95.0 99.9 0.976 0.977 0.001 16 7 no 0.072 0 0
1 28 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 28 no 100.0 99.8 1.301 1.304 0.002 17 9 no 0.116 0 0
1 29 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 LEU QB 22 no 100.0 100.0 0.326 0.326 0.000 19 10 no 0.000 0 0
1 30 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 32 10 no 0.146 0 0
1 31 PRO QB 50 no 90.0 100.0 0.942 0.942 0.000 12 4 no 0.000 0 0
1 31 PRO QD 43 no 100.0 100.0 1.108 1.108 0.000 14 2 no 0.061 0 0
1 31 PRO QG 56 no 100.0 98.8 0.328 0.332 0.004 10 0 no 0.161 0 0
1 32 LYS QB 42 no 100.0 97.0 0.464 0.478 0.014 14 2 no 0.318 0 0
1 32 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.072 0 0
1 32 LYS QG 31 no 100.0 99.8 0.522 0.523 0.001 16 5 no 0.138 0 0
1 33 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 33 ASN QD 18 no 100.0 98.6 0.815 0.827 0.011 21 4 no 0.185 0 0
1 34 ASP QB 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 35 LEU QD 3 no 0.0 0.0 0.000 0.001 0.001 34 12 no 0.104 0 0
1 38 TYR QD 13 no 55.0 18.5 5.948 32.136 26.188 25 9 yes 3.648 105 149
1 38 TYR QE 20 no 55.0 12.3 3.005 24.380 21.375 20 7 yes 4.088 92 128
1 39 LEU QB 10 no 100.0 25.1 6.178 24.588 18.411 27 9 yes 3.117 13 13
1 39 LEU QD 6 no 20.0 0.0 0.000 9.001 9.001 32 14 yes 2.959 14 15
1 40 GLN QE 9 no 100.0 97.7 1.281 1.312 0.031 27 6 no 0.126 0 0
1 40 GLN QG 17 no 90.0 83.0 0.035 0.042 0.007 21 4 no 0.110 0 0
1 41 LYS QG 23 no 100.0 99.7 1.329 1.333 0.004 18 2 no 0.089 0 0
1 42 ASN QB 47 no 100.0 100.0 0.811 0.811 0.000 13 4 no 0.000 0 0
1 42 ASN QD 15 no 80.0 67.7 0.123 0.182 0.059 23 8 no 0.212 0 0
1 44 ASP QB 40 no 100.0 93.3 0.105 0.112 0.007 14 0 no 0.135 0 0
1 47 PHE QB 39 no 100.0 98.0 0.016 0.017 0.000 14 0 no 0.059 0 0
1 47 PHE QD 30 yes 95.0 94.4 20.693 21.931 1.239 16 4 yes 1.765 6 9
1 47 PHE QE 51 yes 95.0 93.8 29.429 31.364 1.935 12 5 yes 2.894 6 8
1 48 LEU QB 24 no 100.0 99.9 1.395 1.396 0.001 18 4 no 0.089 0 0
1 48 LEU QD 4 no 70.0 0.0 0.000 1.009 1.009 32 10 no 0.821 0 2
1 49 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 49 ARG QG 65 no 100.0 92.1 0.165 0.179 0.014 8 0 no 0.192 0 0
1 50 HIS QB 49 no 100.0 100.0 1.209 1.209 0.000 12 0 no 0.000 0 0
1 52 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 2 no 100.0 93.6 38.431 41.060 2.629 51 10 yes 1.639 1 1
1 55 GLY QA 57 no 100.0 100.0 0.156 0.156 0.000 10 1 no 0.000 0 0
1 57 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 57 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.018 0 0
1 58 LYS QB 88 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.165 0 0
1 59 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ILE QG 29 no 100.0 100.0 0.043 0.043 0.000 16 2 no 0.000 0 0
1 61 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QB 66 no 100.0 99.7 1.546 1.550 0.004 8 1 no 0.190 0 0
1 63 ASN QD 45 no 70.0 98.4 0.077 0.078 0.001 13 1 no 0.111 0 0
1 64 ARG QD 64 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.213 0 0
1 65 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLN QE 72 no 80.0 92.6 0.107 0.116 0.009 7 0 no 0.188 0 0
1 68 GLN QG 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 69 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.008 0 0
1 69 LEU QD 11 no 100.0 0.0 0.000 0.004 0.004 26 6 no 0.114 0 0
1 70 ILE QG 26 no 100.0 99.6 0.680 0.683 0.002 17 3 no 0.140 0 0
1 73 TYR QD 8 no 100.0 94.7 93.630 98.912 5.282 29 11 yes 3.768 11 11
1 73 TYR QE 19 no 100.0 99.9 64.282 64.327 0.045 20 5 no 0.104 0 0
1 74 LYS QB 48 no 100.0 99.9 2.430 2.431 0.001 12 0 no 0.078 0 0
1 74 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 LYS QG 16 no 100.0 99.2 0.819 0.826 0.007 22 3 no 0.228 0 0
1 75 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 PHE QD 53 no 100.0 91.0 18.671 20.524 1.854 11 3 no 0.114 0 0
1 76 PHE QE 58 no 100.0 98.6 21.192 21.495 0.303 10 2 no 0.000 0 0
1 77 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 GLU QG 54 no 100.0 0.0 0.000 0.032 0.032 10 0 no 0.250 0 0
1 79 HIS QB 81 no 100.0 0.0 0.000 0.837 0.837 6 2 no 0.097 0 0
1 80 GLY QA 73 no 100.0 100.0 0.044 0.044 0.000 6 0 no 0.000 0 0
1 82 LYS QB 62 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.140 0 0
1 85 LEU QB 46 no 100.0 100.0 1.187 1.187 0.000 13 4 no 0.000 0 0
1 85 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASN QD 84 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
stop_
save_