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 |
|
|
414567 |
2ctm   |
11137 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ctm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 0.004
_Stereo_assign_list.Total_e_high_states 304.978
_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 8 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 9 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 12 GLU QB 33 no 100.0 100.0 0.545 0.545 0.000 13 4 no 0.010 0 0
1 12 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 19 no 100.0 100.0 1.052 1.052 0.000 17 7 no 0.022 0 0
1 13 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 GLU QB 54 no 100.0 100.0 0.765 0.765 0.000 9 2 no 0.022 0 0
1 15 GLN QB 22 no 100.0 100.0 0.276 0.276 0.000 16 7 no 0.001 0 0
1 15 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 15 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.001 0 0
1 16 MET QB 25 no 100.0 100.0 1.889 1.889 0.000 15 3 no 0.004 0 0
1 16 MET QG 14 no 100.0 100.0 1.531 1.531 0.000 21 5 no 0.003 0 0
1 17 VAL QG 11 no 100.0 100.0 21.336 21.336 0.000 29 13 no 0.001 0 0
1 18 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 GLU QB 21 no 100.0 100.0 0.643 0.643 0.000 16 5 no 0.000 0 0
1 19 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 20 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 VAL QG 8 no 100.0 100.0 23.901 23.901 0.000 32 17 no 0.008 0 0
1 22 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QD 40 no 100.0 100.0 0.993 0.994 0.000 11 5 no 0.031 0 0
1 22 PRO QG 55 no 100.0 100.0 1.781 1.781 0.000 9 6 no 0.000 0 0
1 23 LEU QB 26 no 100.0 100.0 0.819 0.819 0.000 15 10 no 0.001 0 0
1 23 LEU QD 3 no 100.0 100.0 25.956 25.956 0.000 40 14 no 0.001 0 0
1 24 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 25 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 26 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 7 no 100.0 100.0 16.070 16.070 0.000 33 10 no 0.000 0 0
1 28 HIS QB 27 no 100.0 100.0 0.582 0.582 0.000 14 1 no 0.000 0 0
1 30 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 ILE QG 12 no 100.0 100.0 2.746 2.746 0.000 26 5 no 0.004 0 0
1 33 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 37 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QG 23 no 100.0 100.0 0.951 0.951 0.000 15 0 no 0.000 0 0
1 42 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 43 MET QB 34 no 100.0 100.0 2.641 2.641 0.000 12 1 no 0.000 0 0
1 43 MET QG 9 no 100.0 100.0 1.847 1.847 0.000 30 7 no 0.000 0 0
1 44 ASP QB 44 no 100.0 100.0 0.911 0.911 0.000 10 0 no 0.007 0 0
1 45 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 45 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.037 0 0
1 47 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 47 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 4 no 100.0 100.0 47.986 47.986 0.000 39 15 no 0.000 0 0
1 50 ILE QG 15 no 100.0 100.0 1.105 1.105 0.000 21 9 no 0.003 0 0
1 51 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 30 no 100.0 100.0 0.474 0.474 0.000 14 10 no 0.002 0 0
1 53 PRO QB 32 no 100.0 100.0 1.422 1.422 0.000 13 2 no 0.004 0 0
1 53 PRO QD 17 no 100.0 100.0 1.120 1.120 0.000 18 7 no 0.000 0 0
1 53 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QB 86 no 100.0 100.0 0.915 0.915 0.000 4 0 no 0.000 0 0
1 58 PRO QD 53 no 100.0 100.0 2.668 2.668 0.000 9 1 no 0.003 0 0
1 59 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 PRO QG 61 no 100.0 99.6 0.853 0.856 0.003 8 2 no 0.066 0 0
1 61 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 61 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 CYS QB 58 no 100.0 100.0 0.546 0.546 0.000 8 0 no 0.000 0 0
1 63 VAL QG 2 no 100.0 100.0 13.769 13.769 0.000 46 19 no 0.000 0 0
1 65 VAL QG 5 no 100.0 100.0 25.970 25.970 0.000 35 10 no 0.000 0 0
1 67 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 68 LEU QD 1 no 100.0 100.0 19.400 19.400 0.000 47 22 no 0.003 0 0
1 69 PRO QB 97 no 100.0 100.0 0.712 0.712 0.000 4 2 no 0.000 0 0
1 69 PRO QD 13 no 100.0 100.0 1.580 1.580 0.000 22 10 no 0.000 0 0
1 69 PRO QG 66 no 100.0 100.0 1.422 1.422 0.000 8 4 no 0.001 0 0
1 70 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 71 ASN QB 36 no 100.0 100.0 0.582 0.582 0.000 12 5 no 0.000 0 0
1 71 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 VAL QG 6 no 100.0 100.0 36.042 36.042 0.000 34 7 no 0.000 0 0
1 73 GLU QB 84 no 100.0 100.0 0.348 0.348 0.000 4 0 no 0.000 0 0
1 73 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 ILE QG 50 no 100.0 100.0 0.511 0.511 0.000 10 3 no 0.001 0 0
1 77 ASP QB 56 no 100.0 100.0 0.378 0.378 0.000 8 0 no 0.000 0 0
1 78 HIS QB 31 no 100.0 100.0 0.590 0.590 0.000 13 1 no 0.000 0 0
1 79 ILE QG 24 no 100.0 100.0 0.385 0.385 0.000 15 2 no 0.000 0 0
1 80 LEU QB 39 no 100.0 100.0 0.820 0.820 0.000 11 4 no 0.000 0 0
1 80 LEU QD 16 no 100.0 100.0 14.629 14.629 0.000 20 11 no 0.000 0 0
1 81 ASN QB 20 no 100.0 100.0 0.226 0.226 0.000 16 4 no 0.000 0 0
1 81 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 LEU QB 28 no 100.0 100.0 2.466 2.466 0.000 14 4 no 0.000 0 0
1 82 LEU QD 18 no 100.0 100.0 6.226 6.226 0.000 17 4 no 0.000 0 0
1 83 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 83 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.001 0 0
1 84 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 85 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 87 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 LEU QD 10 no 100.0 100.0 14.592 14.592 0.000 29 12 no 0.000 0 0
1 89 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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