NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453663 |
2yt7   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yt7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.005
_Stereo_assign_list.Total_e_high_states 307.213
_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 10 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 11 ARG QB 31 no 100.0 100.0 0.731 0.731 0.000 14 6 no 0.017 0 0
1 11 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 12 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 13 VAL QG 8 no 100.0 100.0 25.147 25.147 0.000 22 6 no 0.001 0 0
1 14 HIS QB 65 no 100.0 100.0 0.809 0.809 0.000 7 0 no 0.011 0 0
1 15 LEU QB 25 no 100.0 100.0 0.324 0.324 0.000 15 5 no 0.009 0 0
1 15 LEU QD 5 no 100.0 100.0 6.380 6.380 0.000 28 14 no 0.004 0 0
1 16 GLU QB 95 no 100.0 100.0 0.636 0.636 0.000 4 0 no 0.013 0 0
1 16 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 17 LYS QB 13 no 100.0 100.0 2.161 2.161 0.000 19 13 no 0.050 0 0
1 17 LYS QD 36 no 100.0 100.0 6.658 6.658 0.000 14 9 no 0.002 0 0
1 17 LYS QE 23 no 100.0 100.0 2.215 2.215 0.000 16 8 no 0.007 0 0
1 17 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 18 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 20 GLY QA 41 no 100.0 100.0 1.041 1.041 0.000 13 10 no 0.002 0 0
1 21 GLU QB 51 no 100.0 100.0 0.807 0.807 0.000 9 2 no 0.008 0 0
1 21 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLY QA 37 no 100.0 100.0 0.895 0.895 0.000 14 10 no 0.003 0 0
1 23 LEU QB 18 no 100.0 100.0 5.008 5.008 0.000 17 9 no 0.005 0 0
1 23 LEU QD 2 no 100.0 100.0 34.220 34.220 0.000 30 16 no 0.007 0 0
1 24 GLY QA 16 no 100.0 100.0 2.911 2.911 0.000 18 12 no 0.003 0 0
1 25 VAL QG 14 no 100.0 100.0 8.717 8.717 0.000 18 5 no 0.003 0 0
1 27 LEU QB 42 no 100.0 100.0 1.534 1.534 0.000 12 3 no 0.001 0 0
1 27 LEU QD 4 no 100.0 100.0 41.958 41.958 0.000 28 8 no 0.003 0 0
1 28 VAL QG 20 no 100.0 100.0 6.155 6.155 0.000 16 0 no 0.000 0 0
1 29 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 30 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 33 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 35 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 10 no 100.0 100.0 14.161 14.161 0.000 20 5 no 0.005 0 0
1 41 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 LEU QB 39 no 100.0 100.0 3.314 3.314 0.000 13 6 no 0.000 0 0
1 44 LEU QD 9 no 100.0 100.0 13.551 13.551 0.000 22 11 no 0.009 0 0
1 45 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 45 LEU QD 35 no 100.0 100.0 0.591 0.591 0.000 14 8 no 0.000 0 0
1 46 HIS QB 98 no 100.0 100.0 0.023 0.023 0.000 3 0 no 0.000 0 0
1 48 GLY QA 47 no 100.0 100.0 0.388 0.388 0.000 11 8 no 0.000 0 0
1 49 PRO QB 12 no 100.0 100.0 5.996 5.996 0.000 19 13 no 0.005 0 0
1 49 PRO QD 40 no 100.0 100.0 0.801 0.801 0.000 13 7 no 0.000 0 0
1 49 PRO QG 11 no 100.0 100.0 0.737 0.737 0.000 19 11 no 0.002 0 0
1 51 GLU QB 26 no 100.0 100.0 1.953 1.953 0.000 15 6 no 0.000 0 0
1 51 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 ARG QB 48 no 100.0 100.0 0.912 0.912 0.000 10 2 no 0.000 0 0
1 52 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0
1 52 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 SER QB 32 no 100.0 100.0 2.167 2.167 0.000 14 7 no 0.000 0 0
1 54 GLY QA 114 no 100.0 100.0 0.270 0.270 0.000 1 0 no 0.000 0 0
1 56 LEU QB 46 no 100.0 100.0 1.050 1.050 0.000 11 3 no 0.012 0 0
1 56 LEU QD 24 no 100.0 100.0 13.327 13.327 0.000 15 4 no 0.000 0 0
1 57 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 58 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 59 GLY QA 62 no 100.0 100.0 4.037 4.037 0.000 8 3 no 0.004 0 0
1 60 ASP QB 30 no 100.0 100.0 1.738 1.738 0.000 14 0 no 0.002 0 0
1 61 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 61 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LEU QD 22 no 100.0 100.0 4.656 4.656 0.000 16 5 no 0.003 0 0
1 65 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QB 43 no 100.0 100.0 1.520 1.520 0.000 12 6 no 0.007 0 0
1 70 LEU QD 1 no 100.0 100.0 4.530 4.530 0.000 30 7 no 0.003 0 0
1 71 VAL QG 68 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 73 LEU QB 19 no 100.0 100.0 1.889 1.889 0.000 17 10 no 0.000 0 0
1 73 LEU QD 28 no 100.0 100.0 7.175 7.175 0.000 15 8 no 0.000 0 0
1 74 PRO QB 50 no 100.0 100.0 2.202 2.202 0.000 9 0 no 0.002 0 0
1 74 PRO QD 27 no 100.0 100.0 1.342 1.342 0.000 15 8 no 0.002 0 0
1 74 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 75 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 75 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 28 18 no 0.012 0 0
1 78 CYS QB 17 no 100.0 100.0 2.857 2.857 0.000 17 5 no 0.000 0 0
1 79 GLN QB 38 no 100.0 100.0 0.788 0.788 0.000 13 3 no 0.002 0 0
1 79 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 VAL QG 7 no 100.0 100.0 16.978 16.978 0.000 22 6 no 0.003 0 0
1 83 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 83 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 84 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 86 LYS QD 33 no 100.0 100.0 1.413 1.413 0.000 14 8 no 0.000 0 0
1 86 LYS QE 29 no 100.0 100.0 1.802 1.802 0.000 15 11 no 0.028 0 0
1 86 LYS QG 15 no 100.0 100.0 2.076 2.076 0.000 18 10 no 0.028 0 0
1 87 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.075 0 0
1 88 GLN QG 54 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.167 0 0
1 90 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 3 no 100.0 100.0 32.286 32.286 0.000 29 9 no 0.026 0 0
1 93 LEU QB 21 no 100.0 100.0 5.482 5.482 0.000 16 5 no 0.008 0 0
1 93 LEU QD 52 no 100.0 100.0 5.314 5.314 0.000 9 3 no 0.004 0 0
1 94 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 95 ILE QG 49 no 100.0 100.0 1.579 1.579 0.000 10 4 no 0.000 0 0
1 96 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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