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 |
|
|
385465 |
1l2m   |
5297 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l2m
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 1
_Stereo_assign_list.Total_e_low_states 0.064
_Stereo_assign_list.Total_e_high_states 27.242
_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 PHE QB 46 no 100.0 100.0 0.023 0.023 0.000 5 0 no 0.000 0 0
1 5 SER QB 24 no 100.0 99.8 1.050 1.052 0.002 8 0 no 0.042 0 0
1 9 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QB 21 no 100.0 100.0 0.374 0.374 0.000 9 2 no 0.000 0 0
1 10 ASN QD 61 no 100.0 100.0 2.051 2.051 0.000 4 0 no 0.000 0 0
1 11 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 13 LEU QB 45 no 100.0 100.0 1.113 1.113 0.000 5 0 no 0.014 0 0
1 13 LEU QD 18 no 100.0 100.0 0.079 0.079 0.000 10 0 no 0.000 0 0
1 15 TYR QB 98 no 100.0 100.0 0.102 0.102 0.000 1 0 no 0.000 0 0
1 16 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 0.885 0.885 0.000 34 13 no 0.000 0 0
1 22 LYS QB 72 no 100.0 100.0 0.037 0.037 0.000 3 0 no 0.000 0 0
1 23 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 24 ASN QD 31 no 100.0 100.0 0.092 0.092 0.000 6 0 no 0.000 0 0
1 26 LEU QB 23 no 100.0 100.0 0.666 0.666 0.000 8 0 no 0.000 0 0
1 26 LEU QD 12 no 100.0 100.0 0.438 0.438 0.000 13 0 no 0.000 0 0
1 28 GLN QB 44 no 100.0 100.0 0.037 0.037 0.000 5 0 no 0.000 0 0
1 28 GLN QE 34 no 100.0 100.0 1.145 1.145 0.000 6 2 no 0.000 0 0
1 29 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QB 9 no 100.0 100.0 0.000 0.000 0.000 14 4 no 0.008 0 0
1 32 LEU QD 5 no 100.0 100.0 1.332 1.332 0.000 18 0 no 0.000 0 0
1 35 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QB 15 no 100.0 100.0 0.839 0.839 0.000 11 4 no 0.000 0 0
1 37 ASN QD 57 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.096 0 0
1 38 LYS QB 71 no 100.0 100.0 0.038 0.038 0.000 3 0 no 0.000 0 0
1 38 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 LYS QE 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 38 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 2 no 100.0 100.0 0.269 0.269 0.000 22 14 no 0.000 0 0
1 40 PHE QB 56 no 100.0 100.0 0.115 0.115 0.000 4 0 no 0.000 0 0
1 41 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 ARG QB 70 no 100.0 99.8 0.199 0.200 0.000 3 0 no 0.018 0 0
1 46 GLU QB 26 no 100.0 99.5 0.010 0.010 0.000 7 0 no 0.007 0 0
1 46 GLU QG 87 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.051 0 0
1 47 LEU QB 53 no 100.0 100.0 1.142 1.142 0.000 4 0 no 0.000 0 0
1 47 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 48 HIS QB 52 no 100.0 100.0 0.398 0.398 0.000 4 0 no 0.000 0 0
1 50 ASN QD 86 no 100.0 100.0 0.037 0.037 0.000 2 0 no 0.000 0 0
1 51 GLY QA 85 no 100.0 98.9 0.815 0.823 0.009 2 0 no 0.094 0 0
1 52 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 GLU QG 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.031 0 0
1 53 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 HIS QB 83 no 100.0 100.0 0.074 0.074 0.000 2 0 no 0.000 0 0
1 55 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 4 no 100.0 100.0 2.393 2.393 0.000 20 8 no 0.000 0 0
1 59 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 61 PHE QB 42 no 100.0 100.0 0.267 0.267 0.000 5 0 no 0.000 0 0
1 62 GLU QB 10 no 100.0 87.4 0.035 0.040 0.005 14 8 no 0.061 0 0
1 62 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 GLY QA 69 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.059 0 0
1 64 LYS QB 50 no 100.0 100.0 0.049 0.049 0.000 4 0 no 0.000 0 0
1 65 TYR QB 17 no 100.0 100.0 0.035 0.035 0.000 10 0 no 0.000 0 0
1 66 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 ASN QD 7 no 100.0 99.4 1.961 1.974 0.012 17 0 no 0.106 0 0
1 67 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 ASN QD 36 no 100.0 100.0 0.353 0.353 0.000 6 4 no 0.000 0 0
1 70 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 70 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QB 67 no 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
1 72 PHE QB 41 no 100.0 100.0 0.449 0.449 0.000 5 0 no 0.000 0 0
1 73 PHE QB 49 no 100.0 100.0 0.035 0.035 0.000 4 0 no 0.000 0 0
1 74 ASP QB 66 no 100.0 99.9 1.212 1.214 0.001 3 0 no 0.038 0 0
1 75 LEU QB 35 no 100.0 100.0 1.023 1.023 0.000 6 3 no 0.000 0 0
1 75 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 18 5 no 0.000 0 0
1 76 VAL QG 11 no 100.0 100.0 0.039 0.039 0.000 13 0 no 0.000 0 0
1 77 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.034 0 0
1 78 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 80 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PHE QB 47 no 100.0 100.0 0.220 0.220 0.000 5 1 no 0.000 0 0
1 85 HIS QB 40 no 100.0 100.0 0.183 0.183 0.000 5 0 no 0.008 0 0
1 86 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLY QA 16 no 100.0 99.8 2.645 2.650 0.005 10 0 no 0.070 0 0
1 96 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 VAL QG 3 no 100.0 100.0 0.001 0.001 0.000 20 4 no 0.000 0 0
1 102 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLY QA 73 no 100.0 89.4 0.025 0.028 0.003 2 0 no 0.055 0 0
1 107 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 108 LEU QD 14 no 100.0 100.0 2.180 2.180 0.000 11 4 no 0.000 0 0
1 111 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 PHE QB 27 no 100.0 100.0 0.189 0.189 0.000 6 0 no 0.000 0 0
1 114 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 114 GLN QE 13 no 100.0 96.9 0.363 0.374 0.011 11 2 no 0.107 0 0
stop_
save_
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