Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
416072 | 2dic RC | 10322 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dic
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.002
_Stereo_assign_list.Total_e_high_states 339.865
_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 9 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 10 GLN QB 23 no 100.0 100.0 1.204 1.204 0.000 17 5 no 0.025 0 0
1 11 PRO QB 46 no 100.0 100.0 0.718 0.718 0.000 12 0 no 0.010 0 0
1 11 PRO QD 60 no 100.0 100.0 1.502 1.502 0.000 9 1 no 0.025 0 0
1 11 PRO QG 79 no 100.0 100.0 2.805 2.805 0.000 6 0 no 0.008 0 0
1 12 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 ARG QB 45 no 100.0 100.0 0.982 0.982 0.000 12 0 no 0.021 0 0
1 13 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 14 VAL QG 6 no 100.0 100.0 18.849 18.850 0.000 29 3 no 0.027 0 0
1 15 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 15 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 15 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 17 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 18 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 PRO QB 84 no 100.0 100.0 1.465 1.465 0.000 5 0 no 0.000 0 0
1 19 PRO QD 64 no 100.0 100.0 0.500 0.500 0.000 9 4 no 0.000 0 0
1 19 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 GLY QA 20 no 100.0 100.0 0.676 0.676 0.000 18 5 no 0.007 0 0
1 21 LEU QB 63 no 100.0 100.0 0.350 0.350 0.000 9 4 no 0.000 0 0
1 21 LEU QD 2 no 100.0 100.0 21.342 21.342 0.000 40 11 no 0.003 0 0
1 22 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 22 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 25 PHE QB 16 no 100.0 100.0 1.625 1.625 0.000 20 11 no 0.002 0 0
1 27 ASN QB 61 no 100.0 100.0 0.914 0.914 0.000 9 2 no 0.009 0 0
1 27 ASN QD 54 no 100.0 100.0 1.674 1.674 0.000 11 2 no 0.000 0 0
1 28 LYS QB 25 no 100.0 100.0 1.061 1.061 0.000 17 9 no 0.000 0 0
1 28 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 LYS QG 44 no 100.0 100.0 0.373 0.373 0.000 13 9 no 0.002 0 0
1 29 PRO QB 65 no 100.0 100.0 3.263 3.263 0.000 9 5 no 0.000 0 0
1 29 PRO QD 43 no 100.0 100.0 1.844 1.844 0.000 13 8 no 0.000 0 0
1 29 PRO QG 95 no 100.0 100.0 0.417 0.417 0.000 4 0 no 0.001 0 0
1 30 ASN QB 11 no 100.0 100.0 2.003 2.003 0.000 21 5 no 0.000 0 0
1 30 ASN QD 9 no 100.0 100.0 3.100 3.100 0.000 23 6 no 0.005 0 0
1 31 VAL QG 8 no 100.0 100.0 43.131 43.131 0.000 27 13 no 0.000 0 0
1 32 PHE QB 35 no 100.0 100.0 1.570 1.570 0.000 14 4 no 0.001 0 0
1 34 VAL QG 18 no 100.0 100.0 12.600 12.600 0.000 18 1 no 0.000 0 0
1 35 VAL QG 7 no 100.0 100.0 23.501 23.501 0.000 28 8 no 0.015 0 0
1 37 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 42 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 LEU QD 21 no 100.0 100.0 11.854 11.854 0.000 18 8 no 0.000 0 0
1 45 GLY QA 83 no 100.0 100.0 0.640 0.640 0.000 5 0 no 0.000 0 0
1 46 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 VAL QG 5 no 100.0 100.0 17.516 17.516 0.000 31 10 no 0.004 0 0
1 49 GLU QB 50 no 100.0 100.0 2.270 2.270 0.000 12 5 no 0.000 0 0
1 50 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 51 PRO QB 85 no 100.0 100.0 0.760 0.760 0.000 5 1 no 0.001 0 0
1 51 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 51 PRO QG 27 no 100.0 100.0 3.796 3.796 0.000 16 6 no 0.001 0 0
1 52 SER QB 34 no 100.0 100.0 0.605 0.605 0.000 14 4 no 0.003 0 0
1 53 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 SER QB 10 no 100.0 100.0 1.131 1.131 0.000 22 9 no 0.004 0 0
1 55 LYS QG 52 no 100.0 100.0 1.128 1.128 0.000 11 1 no 0.001 0 0
1 56 ILE QG 14 no 100.0 100.0 1.259 1.259 0.000 20 7 no 0.004 0 0
1 57 ASN QB 42 no 100.0 100.0 0.921 0.921 0.000 13 7 no 0.002 0 0
1 57 ASN QD 24 no 100.0 100.0 3.632 3.632 0.000 17 7 no 0.002 0 0
1 58 CYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 59 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 59 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 60 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 66 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 67 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.025 0 0
1 69 GLU QB 37 no 100.0 100.0 1.741 1.741 0.000 14 5 no 0.001 0 0
1 69 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 70 TYR QB 17 no 100.0 100.0 0.390 0.390 0.000 19 10 no 0.004 0 0
1 71 ILE QG 29 no 100.0 100.0 1.842 1.842 0.000 15 2 no 0.000 0 0
1 72 PRO QB 22 no 100.0 100.0 1.411 1.411 0.000 17 4 no 0.001 0 0
1 72 PRO QD 12 no 100.0 100.0 1.702 1.702 0.000 21 6 no 0.004 0 0
1 72 PRO QG 19 no 100.0 100.0 1.207 1.207 0.000 18 5 no 0.004 0 0
1 73 PHE QB 62 no 100.0 100.0 0.600 0.600 0.000 9 4 no 0.003 0 0
1 75 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 41 no 100.0 100.0 4.327 4.327 0.000 13 7 no 0.000 0 0
1 77 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 78 TYR QB 30 no 100.0 100.0 2.364 2.364 0.000 15 5 no 0.003 0 0
1 79 ASP QB 31 no 100.0 100.0 1.620 1.620 0.000 15 9 no 0.000 0 0
1 80 VAL QG 4 no 100.0 100.0 30.181 30.181 0.000 32 4 no 0.003 0 0
1 81 ASN QB 40 no 100.0 100.0 2.416 2.416 0.000 13 2 no 0.000 0 0
1 81 ASN QD 15 no 100.0 100.0 2.263 2.263 0.000 20 8 no 0.000 0 0
1 84 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLY QA 118 no 100.0 100.0 1.575 1.575 0.000 1 0 no 0.000 0 0
1 88 HIS QB 72 no 100.0 100.0 2.917 2.917 0.000 8 1 no 0.000 0 0
1 90 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QD 55 no 100.0 100.0 1.074 1.074 0.000 10 0 no 0.017 0 0
1 90 PRO QG 74 no 100.0 100.0 1.298 1.298 0.000 8 2 no 0.000 0 0
1 91 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 92 SER QB 13 no 100.0 100.0 3.379 3.379 0.000 20 1 no 0.000 0 0
1 93 PRO QB 53 no 100.0 100.0 2.293 2.293 0.000 11 2 no 0.000 0 0
1 95 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 95 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 96 VAL QG 3 no 100.0 100.0 35.759 35.759 0.000 34 7 no 0.022 0 0
1 97 PRO QD 33 no 100.0 100.0 1.618 1.618 0.000 14 4 no 0.022 0 0
1 97 PRO QG 76 no 100.0 100.0 0.777 0.777 0.000 6 0 no 0.000 0 0
1 98 VAL QG 1 no 100.0 100.0 33.494 33.494 0.000 41 12 no 0.003 0 0
1 99 LYS QB 26 no 100.0 100.0 0.711 0.711 0.000 16 2 no 0.080 0 0
1 99 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 100 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.059 0 0
1 101 VAL QG 36 no 100.0 100.0 9.924 9.924 0.000 14 5 no 0.005 0 0
1 102 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_