NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379132 |
1hpw   |
4918 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hpw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 10
_Stereo_assign_list.Total_e_low_states 0.043
_Stereo_assign_list.Total_e_high_states 1.769
_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 GLU QB 41 no 100.0 100.0 0.136 0.136 0.000 4 0 no 0.000 0 0
1 4 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 14 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 22 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 28 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 33 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 34 no 90.0 100.0 0.099 0.099 0.000 4 0 no 0.000 0 0
1 36 CYS QB 33 no 100.0 100.0 0.094 0.094 0.000 4 0 no 0.000 0 0
1 39 ASN QB 32 no 100.0 100.0 0.037 0.037 0.000 4 0 no 0.000 0 0
1 39 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 45 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ILE QG 31 no 50.0 99.0 0.102 0.103 0.001 4 0 no 0.081 0 0
1 47 GLU QG 63 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.170 0 0
1 48 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 54 GLY QA 5 no 100.0 92.3 0.001 0.001 0.000 8 0 no 0.067 0 0
1 56 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.056 0 0
1 63 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 SER QB 60 no 70.0 100.0 0.103 0.103 0.000 2 0 no 0.011 0 0
1 70 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLY QA 25 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.074 0 0
1 72 CYS QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 74 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 13 no 60.0 100.0 0.444 0.444 0.000 6 0 no 0.000 0 0
1 78 MET QB 12 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.120 0 0
1 82 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 92 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QB 9 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
1 96 LEU QD 1 no 90.0 100.0 0.372 0.372 0.000 22 0 no 0.000 0 0
1 97 GLY QA 8 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.141 0 0
1 98 ASN QB 20 no 90.0 100.0 0.017 0.017 0.000 4 0 no 0.000 0 0
1 98 ASN QD 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.169 0 0
1 100 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 SER QB 17 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 104 TYR QB 7 no 100.0 99.1 0.257 0.260 0.002 6 0 no 0.072 0 0
1 108 CYS QB 6 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.163 0 0
1 110 SER QB 3 no 100.0 97.6 0.052 0.054 0.001 8 0 no 0.058 0 0
1 111 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASN QD 48 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 113 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ASN QB 46 no 30.0 83.0 0.012 0.014 0.002 2 0 no 0.133 0 0
1 115 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 116 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLN QB 42 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.304 0 0
stop_
save_
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