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 |
|
|
416001 |
2di9   |
10320 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2di9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.013
_Stereo_assign_list.Total_e_high_states 294.627
_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 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QB 103 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 23 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LEU QD 26 no 100.0 100.0 7.119 7.119 0.000 15 4 no 0.000 0 0
1 28 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 29 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 PRO QB 35 no 100.0 100.0 1.823 1.823 0.000 13 3 no 0.000 0 0
1 32 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 33 LYS QG 14 no 100.0 100.0 1.254 1.254 0.000 18 4 no 0.014 0 0
1 34 VAL QG 4 no 100.0 100.0 22.062 22.062 0.000 30 3 no 0.008 0 0
1 35 LYS QB 18 no 100.0 100.0 1.802 1.802 0.000 16 2 no 0.019 0 0
1 37 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 39 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 PRO QG 79 no 100.0 100.0 1.080 1.080 0.000 6 0 no 0.000 0 0
1 40 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 30 no 100.0 100.0 0.665 0.665 0.000 15 6 no 0.000 0 0
1 41 LEU QD 2 no 100.0 100.0 10.507 10.507 0.000 37 12 no 0.009 0 0
1 42 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 LEU QB 25 no 100.0 100.0 1.584 1.584 0.000 16 8 no 0.009 0 0
1 45 LEU QD 7 no 100.0 100.0 18.218 18.218 0.000 25 10 no 0.006 0 0
1 46 VAL QG 1 no 100.0 100.0 27.236 27.236 0.000 38 12 no 0.007 0 0
1 47 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 48 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 PRO QD 28 no 100.0 100.0 1.485 1.485 0.000 15 5 no 0.002 0 0
1 49 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 73 no 100.0 100.0 1.095 1.095 0.000 7 2 no 0.000 0 0
1 52 PHE QB 36 no 100.0 100.0 1.181 1.181 0.000 13 4 no 0.014 0 0
1 54 ILE QG 31 no 100.0 100.0 0.969 0.969 0.000 14 1 no 0.008 0 0
1 55 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 57 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 57 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.026 0 0
1 57 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 60 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 63 GLY QA 68 no 100.0 100.0 1.612 1.612 0.000 8 2 no 0.000 0 0
1 64 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 64 LEU QD 23 no 100.0 100.0 11.576 11.576 0.000 16 7 no 0.006 0 0
1 65 GLY QA 56 no 100.0 100.0 3.631 3.631 0.000 10 4 no 0.000 0 0
1 66 LEU QB 45 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.087 0 0
1 66 LEU QD 17 no 100.0 100.0 7.444 7.444 0.000 17 8 no 0.000 0 0
1 68 VAL QG 11 no 100.0 100.0 10.760 10.760 0.000 19 3 no 0.005 0 0
1 69 GLU QB 33 no 100.0 99.9 1.451 1.451 0.001 14 6 no 0.068 0 0
1 69 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 70 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 71 PRO QB 112 no 100.0 100.0 0.240 0.240 0.000 3 0 no 0.000 0 0
1 71 PRO QD 32 no 100.0 100.0 0.565 0.565 0.000 14 4 no 0.000 0 0
1 71 PRO QG 40 no 100.0 100.0 1.324 1.324 0.000 12 2 no 0.001 0 0
1 72 CYS QB 120 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 73 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 75 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 76 ILE QG 38 no 100.0 100.0 1.195 1.195 0.000 13 5 no 0.000 0 0
1 77 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 78 CYS QB 55 no 100.0 100.0 0.636 0.636 0.000 10 4 no 0.012 0 0
1 79 SER QB 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 80 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 ASN QD 13 no 100.0 100.0 1.057 1.057 0.000 18 0 no 0.000 0 0
1 82 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 87 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 88 VAL QG 12 no 100.0 100.0 25.436 25.436 0.000 19 5 no 0.008 0 0
1 89 SER QB 20 no 100.0 100.0 3.798 3.798 0.000 16 4 no 0.010 0 0
1 90 TYR QB 21 no 100.0 100.0 1.077 1.077 0.000 16 5 no 0.001 0 0
1 91 LEU QB 49 no 100.0 99.6 0.731 0.734 0.003 11 4 no 0.065 0 0
1 91 LEU QD 9 no 100.0 100.0 17.094 17.094 0.000 21 9 no 0.005 0 0
1 92 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 92 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 92 PRO QG 19 no 100.0 100.0 2.893 2.893 0.000 16 3 no 0.005 0 0
1 94 LYS QB 44 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.127 0 0
1 94 LYS QD 110 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.127 0 0
1 94 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 95 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.002 0 0
1 96 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 97 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 98 TYR QB 54 no 100.0 100.0 0.748 0.748 0.000 10 3 no 0.008 0 0
1 99 PHE QB 15 no 100.0 100.0 0.508 0.508 0.000 18 12 no 0.002 0 0
1 100 VAL QG 3 no 100.0 100.0 44.386 44.387 0.001 31 8 no 0.087 0 0
1 101 ASN QB 37 no 100.0 100.0 1.019 1.019 0.000 13 5 no 0.009 0 0
1 101 ASN QD 5 no 100.0 100.0 0.960 0.960 0.000 30 14 no 0.011 0 0
1 102 ILE QG 48 no 100.0 100.0 1.165 1.165 0.000 11 4 no 0.011 0 0
1 103 LEU QB 27 no 100.0 100.0 2.575 2.575 0.000 15 5 no 0.038 0 0
1 103 LEU QD 6 no 100.0 100.0 10.019 10.019 0.000 27 8 no 0.009 0 0
1 104 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 105 GLU QB 67 no 100.0 100.0 0.936 0.936 0.000 8 2 no 0.000 0 0
1 105 GLU QG 29 no 100.0 100.0 0.197 0.197 0.000 15 6 no 0.007 0 0
1 106 GLU QB 107 no 100.0 100.0 1.182 1.182 0.000 4 2 no 0.008 0 0
1 106 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 VAL QG 24 no 100.0 100.0 22.359 22.359 0.000 16 8 no 0.010 0 0
1 108 HIS QB 51 no 100.0 100.0 2.324 2.324 0.000 10 2 no 0.016 0 0
1 109 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 110 PRO QD 41 no 100.0 100.0 0.996 0.996 0.000 12 3 no 0.009 0 0
1 110 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 SER QB 8 no 100.0 100.0 1.919 1.919 0.000 24 5 no 0.015 0 0
1 113 PRO QB 10 no 100.0 100.0 3.488 3.488 0.000 20 6 no 0.011 0 0
1 113 PRO QD 116 no 100.0 100.0 0.486 0.486 0.000 2 0 no 0.000 0 0
1 113 PRO QG 91 no 100.0 100.0 1.237 1.237 0.000 4 0 no 0.000 0 0
1 114 PHE QB 16 no 100.0 100.0 0.640 0.640 0.000 17 7 no 0.008 0 0
1 115 LYS QB 46 no 100.0 100.0 1.593 1.593 0.000 11 0 no 0.009 0 0
1 118 ILE QG 47 no 100.0 100.0 2.570 2.570 0.000 11 1 no 0.004 0 0
1 119 GLU QB 59 no 100.0 100.0 2.213 2.213 0.000 9 2 no 0.000 0 0
1 120 MET QB 115 no 100.0 100.0 0.495 0.495 0.000 2 0 no 0.000 0 0
1 120 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 121 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 122 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
stop_
save_
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