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 |
|
|
538029 |
2lkp   |
18003 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 1.728
_Stereo_assign_list.Total_e_high_states 41.490
_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 4 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 79 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.271 0 0
1 14 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 ASP QB 78 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.148 0 0
1 17 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 26 LEU QB 12 no 100.0 100.0 1.477 1.477 0.000 4 0 no 0.000 0 0
1 26 LEU QD 76 no 57.9 95.7 0.486 0.508 0.022 2 0 no 0.357 0 0
1 29 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 98 no 57.9 97.4 0.167 0.171 0.004 1 0 no 0.228 0 0
1 36 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 11 no 94.7 98.0 3.312 3.380 0.069 4 0 no 0.425 0 0
1 46 LEU QD 71 no 94.7 99.5 2.228 2.240 0.012 2 0 no 0.451 0 0
1 48 VAL QG 4 no 94.7 94.8 0.467 0.493 0.026 7 0 no 0.411 0 0
1 51 LEU QD 70 no 57.9 100.0 2.134 2.134 0.000 2 0 no 0.023 0 0
1 59 GLN QG 21 no 57.9 91.8 0.911 0.993 0.082 3 0 no 0.442 0 0
1 62 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QD 68 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.388 0 0
1 68 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 72 LEU QD 19 no 100.0 100.0 0.399 0.399 0.000 3 0 no 0.000 0 0
1 76 VAL QG 9 no 5.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QD 63 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.415 0 0
1 82 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 SER QB 61 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.207 0 0
1 85 VAL QG 18 no 100.0 98.2 0.965 0.984 0.018 3 0 no 0.435 0 0
1 86 TYR QD 96 yes 94.7 98.6 5.772 5.852 0.080 1 0 yes 1.226 1 1
1 87 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 TYR QD 95 no 68.4 65.8 0.983 1.495 0.511 1 0 yes 1.768 12 13
1 93 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 93 no 5.3 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 97 LEU QD 92 no 63.2 99.9 0.502 0.502 0.000 1 0 no 0.073 0 0
1 99 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TYR QD 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 109 LEU QD 54 no 5.3 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 113 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
2 4 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 PRO QD 50 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.275 0 0
2 14 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 15 ASP QB 49 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.122 0 0
2 17 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 26 LEU QB 8 no 100.0 100.0 1.479 1.479 0.000 4 0 no 0.000 0 0
2 26 LEU QD 47 no 52.6 95.1 0.467 0.491 0.024 2 0 no 0.376 0 0
2 29 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 33 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 LEU QD 88 no 57.9 97.5 0.171 0.176 0.004 1 0 no 0.213 0 0
2 36 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 LEU QD 7 no 94.7 97.9 3.321 3.392 0.071 4 0 no 0.457 0 0
2 46 LEU QD 42 no 94.7 99.4 2.206 2.219 0.013 2 0 no 0.471 0 0
2 48 VAL QG 3 no 100.0 95.8 0.462 0.482 0.020 7 0 no 0.274 0 0
2 51 LEU QD 41 no 57.9 100.0 2.173 2.173 0.000 2 0 no 0.016 0 0
2 59 GLN QG 16 no 57.9 91.7 0.911 0.993 0.082 3 0 no 0.451 0 0
2 62 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 65 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 ARG QD 39 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.389 0 0
2 68 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 69 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 LEU QD 14 no 100.0 100.0 0.398 0.398 0.000 3 0 no 0.000 0 0
2 76 VAL QG 5 no 5.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 78 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 ARG QD 34 no 0.0 0.0 0.000 0.020 0.020 2 0 no 0.410 0 0
2 82 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 83 SER QB 32 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.157 0 0
2 85 VAL QG 13 no 100.0 98.0 0.977 0.997 0.020 3 0 no 0.426 0 0
2 86 TYR QD 86 yes 94.7 98.5 5.770 5.856 0.086 1 0 yes 1.273 1 1
2 87 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 89 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 89 TYR QD 85 no 73.7 69.5 1.052 1.515 0.462 1 0 yes 1.778 12 14
2 93 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 95 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 96 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 96 LEU QD 83 no 5.3 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
2 97 LEU QD 82 no 63.2 100.0 0.531 0.531 0.000 1 0 no 0.053 0 0
2 99 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 TYR QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 104 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 109 LEU QD 25 no 5.3 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
2 113 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 114 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
stop_
save_
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