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 |
|
|
623442 |
5w72   |
30307 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w72
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 0.040
_Stereo_assign_list.Total_e_high_states 24.124
_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 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 ASP QB 71 no 20.0 100.0 0.081 0.081 0.000 7 0 no 0.008 0 0
1 8 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 8 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 9 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 GLU QB 41 no 40.0 100.0 0.122 0.122 0.000 12 4 no 0.019 0 0
1 11 PRO QB 21 no 15.0 100.0 0.020 0.020 0.000 15 7 no 0.000 0 0
1 11 PRO QD 3 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 11 PRO QG 42 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 12 ARG QD 26 no 30.0 100.0 0.267 0.267 0.000 14 4 no 0.019 0 0
1 12 ARG QG 40 no 100.0 100.0 0.937 0.937 0.000 12 4 no 0.054 0 0
1 13 ARG QB 16 no 35.0 99.8 0.313 0.313 0.001 17 4 no 0.057 0 0
1 13 ARG QG 15 no 20.0 99.9 0.037 0.038 0.000 17 4 no 0.022 0 0
1 15 VAL QG 48 no 100.0 100.0 2.236 2.236 0.000 11 0 no 0.030 0 0
1 16 ILE QG 47 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.011 0 0
1 17 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 LEU QD 70 no 5.0 100.0 0.002 0.002 0.000 7 0 no 0.002 0 0
1 24 GLY QA 69 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.020 0 0
1 25 PHE QB 14 no 80.0 29.9 0.001 0.002 0.002 17 1 no 0.081 0 0
1 26 ASN QB 19 no 100.0 100.0 0.000 0.000 0.000 15 2 no 0.037 0 0
1 28 ILE QG 13 no 100.0 99.6 2.915 2.927 0.011 17 0 no 0.184 0 0
1 29 GLY QA 36 no 65.0 100.0 0.150 0.150 0.000 12 0 no 0.000 0 0
1 30 GLY QA 35 no 80.0 97.7 0.073 0.075 0.002 12 0 no 0.127 0 0
1 31 GLU QB 62 no 70.0 98.8 0.085 0.086 0.001 8 0 no 0.071 0 0
1 32 ASP QB 75 no 95.0 99.2 0.276 0.278 0.002 6 0 no 0.084 0 0
1 33 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ILE QG 46 no 100.0 8.3 0.000 0.000 0.000 11 0 no 0.064 0 0
1 37 PHE QB 8 no 20.0 99.8 0.017 0.017 0.000 19 0 no 0.025 0 0
1 39 SER QB 5 no 100.0 99.8 0.618 0.619 0.001 21 0 no 0.087 0 0
1 40 PHE QB 54 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.031 0 0
1 44 GLY QA 78 no 90.0 100.0 0.519 0.519 0.000 5 0 no 0.000 0 0
1 45 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 46 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 50 SER QB 73 no 70.0 100.0 0.262 0.262 0.000 6 0 no 0.019 0 0
1 52 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 LEU QB 68 no 85.0 100.0 0.010 0.010 0.000 7 0 no 0.000 0 0
1 54 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 55 LYS QG 7 no 90.0 100.0 1.639 1.640 0.000 19 0 no 0.074 0 0
1 56 GLY QA 58 no 90.0 100.0 0.444 0.444 0.000 9 0 no 0.024 0 0
1 57 ASP QB 12 no 95.0 99.9 0.641 0.642 0.000 17 0 no 0.086 0 0
1 58 GLN QB 51 no 100.0 99.8 0.780 0.782 0.001 11 2 no 0.123 0 0
1 60 LEU QD 10 no 75.0 100.0 0.150 0.150 0.000 19 4 no 0.018 0 0
1 61 SER QB 2 no 75.0 99.6 0.266 0.267 0.001 26 2 no 0.062 0 0
1 62 VAL QG 34 no 65.0 98.3 0.220 0.223 0.004 12 0 no 0.147 0 0
1 63 ASN QB 29 no 100.0 0.0 0.000 0.002 0.002 13 0 no 0.105 0 0
1 64 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 65 VAL QG 24 no 100.0 100.0 5.522 5.524 0.001 14 1 no 0.071 0 0
1 66 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 67 LEU QB 4 no 30.0 98.9 0.017 0.017 0.000 22 4 no 0.049 0 0
1 67 LEU QD 1 no 75.0 99.7 0.475 0.477 0.001 32 5 no 0.088 0 0
1 68 ARG QG 44 no 5.0 96.0 0.004 0.004 0.000 11 0 no 0.038 0 0
1 69 ASN QB 56 no 95.0 100.0 0.209 0.209 0.000 9 0 no 0.000 0 0
1 71 SER QB 18 no 95.0 99.9 0.896 0.897 0.000 15 0 no 0.059 0 0
1 72 HIS QB 23 no 100.0 100.0 0.527 0.527 0.000 14 0 no 0.024 0 0
1 73 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 74 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 74 GLN QG 39 no 100.0 98.6 0.068 0.069 0.001 12 4 no 0.077 0 0
1 77 ILE QG 28 no 10.0 99.4 0.140 0.141 0.001 13 0 no 0.098 0 0
1 79 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 79 LEU QD 49 no 15.0 100.0 0.075 0.075 0.000 11 2 no 0.017 0 0
1 81 ASN QB 17 no 75.0 99.9 0.954 0.955 0.001 15 0 no 0.063 0 0
1 83 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 84 GLN QB 38 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.072 0 0
1 84 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 89 ILE QG 6 no 0.0 0.0 0.000 0.000 0.000 19 0 no 0.094 0 0
1 91 GLN QG 30 no 85.0 100.0 0.240 0.240 0.000 13 1 no 0.031 0 0
1 92 TYR QB 43 no 95.0 99.9 0.089 0.089 0.000 11 0 no 0.017 0 0
1 93 LYS QB 9 no 100.0 100.0 0.794 0.794 0.000 19 4 no 0.024 0 0
1 93 LYS QD 66 no 40.0 100.0 0.085 0.085 0.000 8 3 no 0.009 0 0
1 94 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 94 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 95 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 96 GLU QG 52 no 20.0 99.0 0.016 0.016 0.000 11 4 no 0.056 0 0
1 97 TYR QB 11 no 100.0 100.0 0.001 0.001 0.000 17 0 no 0.067 0 0
1 99 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 99 ARG QG 37 no 100.0 99.7 0.891 0.894 0.003 12 3 no 0.134 0 0
1 100 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 101 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
stop_
save_
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