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 |
|
|
389815 |
1ntc   |
4348 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ntc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 28
_Stereo_assign_list.Total_e_low_states 0.057
_Stereo_assign_list.Total_e_high_states 4.393
_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 22 ASP QB 44 no 3.6 0.6 0.000 0.000 0.000 6 4 no 0.008 0 0
1 24 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 27 LEU QD 36 no 100.0 100.0 0.038 0.038 0.000 6 0 no 0.000 0 0
1 28 LEU QB 70 no 0.0 0.0 0.000 0.005 0.005 4 2 no 0.094 0 0
1 28 LEU QD 2 no 100.0 99.5 0.005 0.005 0.000 30 7 no 0.148 0 0
1 30 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 30 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 31 TRP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 36 LEU QD 20 no 17.9 100.0 0.005 0.005 0.000 12 4 no 0.004 0 0
1 39 GLY QA 65 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 40 HIS QB 19 no 0.0 0.0 0.000 0.005 0.005 12 4 no 0.170 0 0
1 41 GLN QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 42 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QD 8 no 89.3 100.0 0.105 0.105 0.000 21 6 no 0.020 0 0
1 44 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0
1 44 LEU QD 14 no 17.9 100.0 0.008 0.008 0.000 13 2 no 0.000 0 0
1 46 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 48 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 49 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 LEU QD 4 no 3.6 75.7 0.000 0.000 0.000 23 20 no 0.012 0 0
1 52 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 53 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 55 LEU QD 12 no 100.0 98.9 0.596 0.603 0.007 17 8 no 0.147 0 0
1 56 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 56 LEU QD 38 no 39.3 100.0 0.059 0.059 0.000 6 1 no 0.000 0 0
1 60 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 60 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 62 HIS QB 24 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.056 0 0
1 65 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 73 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 73 LEU QD 28 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.034 0 0
1 74 LEU QD 6 no 100.0 99.8 1.267 1.269 0.002 22 4 no 0.144 0 0
1 75 GLY QA 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.056 0 0
1 76 TRP QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 77 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.073 0 0
1 81 LEU QD 10 no 96.4 99.0 0.085 0.086 0.001 17 0 no 0.046 0 0
1 85 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 85 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 88 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 89 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 91 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
2 22 ASP QB 43 no 3.6 0.6 0.000 0.000 0.000 6 4 no 0.008 0 0
2 24 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
2 27 LEU QD 32 no 100.0 100.0 0.038 0.038 0.000 6 0 no 0.000 0 0
2 28 LEU QB 69 no 0.0 0.0 0.000 0.005 0.005 4 2 no 0.094 0 0
2 28 LEU QD 1 no 100.0 99.3 0.005 0.005 0.000 30 7 no 0.147 0 0
2 30 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 30 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
2 31 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 36 LEU QB 54 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
2 36 LEU QD 18 no 17.9 100.0 0.005 0.005 0.000 12 4 no 0.003 0 0
2 39 GLY QA 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
2 40 HIS QB 17 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.169 0 0
2 41 GLN QB 52 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
2 42 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 LEU QD 7 no 89.3 100.0 0.105 0.105 0.000 21 6 no 0.020 0 0
2 44 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.036 0 0
2 44 LEU QD 13 no 17.9 100.0 0.008 0.008 0.000 13 2 no 0.000 0 0
2 46 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
2 48 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
2 49 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 51 LEU QD 3 no 3.6 75.7 0.000 0.000 0.000 23 20 no 0.012 0 0
2 52 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
2 53 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
2 55 LEU QD 11 no 100.0 98.9 0.596 0.603 0.006 17 8 no 0.148 0 0
2 56 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
2 56 LEU QD 37 no 39.3 100.0 0.059 0.059 0.000 6 1 no 0.000 0 0
2 60 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
2 60 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 62 HIS QB 23 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.058 0 0
2 65 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 66 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
2 73 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
2 73 LEU QD 27 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.032 0 0
2 74 LEU QD 5 no 100.0 99.8 1.266 1.268 0.002 22 4 no 0.140 0 0
2 75 GLY QA 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.057 0 0
2 76 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 77 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 81 LEU QB 46 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.075 0 0
2 81 LEU QD 9 no 96.4 99.0 0.084 0.085 0.001 17 0 no 0.046 0 0
2 85 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.010 0 0
2 85 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 88 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
2 88 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 89 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 90 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
2 91 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
stop_
save_
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