NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641758 |
6fip   |
34235 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fip
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.031
_Stereo_assign_list.Total_e_high_states 34.688
_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 3 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 4 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 6 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 6 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 7 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 8 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 9 SER QB 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 10 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 12 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 13 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 13 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 14 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 15 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 19 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 19 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 20 VAL QG 46 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.105 0 0
1 21 TYR QB 25 no 100.0 99.8 0.666 0.668 0.001 7 4 no 0.062 0 0
1 22 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 23 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 26 GLN QB 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 26 GLN QE 13 no 100.0 99.8 1.811 1.814 0.003 9 4 no 0.076 0 0
1 26 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.068 0 0
1 29 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 31 GLU QG 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0
1 32 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 33 ARG QB 8 no 100.0 100.0 0.576 0.576 0.000 10 0 no 0.000 0 0
1 33 ARG QD 91 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
1 34 VAL QG 1 no 100.0 100.0 22.550 22.552 0.003 42 4 no 0.058 0 0
1 35 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 37 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 38 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0
1 40 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 SER QB 33 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 44 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 45 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 46 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 47 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 48 ASP QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 49 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 50 GLN QB 31 no 100.0 99.9 0.731 0.731 0.000 6 0 no 0.053 0 0
1 50 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0
1 52 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 VAL QG 3 no 100.0 100.0 7.658 7.659 0.001 16 2 no 0.048 0 0
1 56 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 57 SER QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 58 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 MET QG 6 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.037 0 0
1 60 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 61 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0
1 63 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 23 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.105 0 0
1 64 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 22 2 no 0.036 0 0
1 66 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 66 GLN QG 57 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.128 0 0
1 68 MET QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 68 MET QG 56 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 71 TRP QB 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 72 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 73 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 75 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 75 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 75 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 76 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 80 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QE 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 89 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 89 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 89 LYS QE 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 89 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 90 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 91 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PHE QB 78 no 100.0 99.7 0.665 0.667 0.002 2 0 no 0.076 0 0
1 93 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 95 ILE QG 26 no 95.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 96 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 99 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
stop_
save_
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