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 |
|
|
620577 |
6ali   |
19938 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ali
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_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 246.540
_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 13 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QG 99 no 100.0 100.0 1.348 1.348 0.000 4 2 no 0.017 0 0
1 20 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.017 0 0
1 22 MET QG 29 no 100.0 100.0 1.070 1.070 0.000 11 0 no 0.004 0 0
1 23 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QG 47 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 25 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 GLY QA 36 no 100.0 100.0 0.510 0.510 0.000 10 2 no 0.000 0 0
1 28 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 29 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 39 no 100.0 100.0 0.693 0.693 0.000 10 4 no 0.008 0 0
1 30 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 31 PHE QD 54 no 100.0 100.0 8.877 8.877 0.000 7 1 no 0.006 0 0
1 31 PHE QE 131 no 100.0 100.0 5.242 5.242 0.000 1 1 no 0.009 0 0
1 32 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QB 7 no 100.0 100.0 0.572 0.572 0.000 17 2 no 0.015 0 0
1 34 LYS QB 21 no 100.0 100.0 0.413 0.413 0.000 13 6 no 0.000 0 0
1 34 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 34 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 LYS QG 9 no 100.0 100.0 0.566 0.566 0.000 17 8 no 0.012 0 0
1 35 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0
1 37 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 VAL QG 2 no 100.0 100.0 3.821 3.821 0.000 25 10 no 0.009 0 0
1 47 ASP QB 18 no 100.0 100.0 1.150 1.150 0.000 13 0 no 0.000 0 0
1 55 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 57 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 19 no 100.0 100.0 1.083 1.083 0.000 13 3 no 0.009 0 0
1 59 LEU QD 8 no 100.0 100.0 2.041 2.041 0.000 17 6 no 0.012 0 0
1 61 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QG 72 no 100.0 100.0 0.947 0.947 0.000 5 0 no 0.016 0 0
1 62 GLN QB 16 no 100.0 100.0 0.223 0.223 0.000 14 5 no 0.007 0 0
1 62 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 62 GLN QG 17 no 100.0 100.0 1.927 1.927 0.000 14 6 no 0.009 0 0
1 63 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 GLU QB 87 no 100.0 100.0 0.230 0.230 0.000 4 0 no 0.000 0 0
1 64 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 65 LYS QB 65 no 100.0 100.0 1.142 1.142 0.000 6 0 no 0.000 0 0
1 65 LYS QG 45 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 66 LEU QB 14 no 100.0 99.9 0.234 0.234 0.000 15 4 no 0.017 0 0
1 66 LEU QD 6 no 100.0 100.0 9.257 9.257 0.000 18 6 no 0.006 0 0
1 68 GLN QB 64 no 100.0 100.0 3.384 3.384 0.000 6 0 no 0.008 0 0
1 68 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 68 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 69 GLN QB 28 no 100.0 100.0 0.414 0.414 0.000 12 4 no 0.000 0 0
1 69 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 70 TYR QD 15 no 100.0 100.0 34.736 34.736 0.000 15 7 no 0.012 0 0
1 70 TYR QE 73 no 100.0 100.0 13.532 13.532 0.000 5 1 no 0.004 0 0
1 72 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 73 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 VAL QG 1 no 100.0 100.0 24.344 24.344 0.000 33 11 no 0.011 0 0
1 75 LYS QB 35 no 100.0 100.0 1.845 1.845 0.000 10 2 no 0.007 0 0
1 75 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 76 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 TYR QB 12 no 100.0 100.0 1.180 1.180 0.000 16 6 no 0.003 0 0
1 77 TYR QD 48 no 100.0 100.0 14.519 14.519 0.000 8 2 no 0.014 0 0
1 77 TYR QE 34 no 100.0 100.0 20.710 20.710 0.000 10 2 no 0.009 0 0
1 83 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 86 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 90 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 90 GLN QG 23 no 100.0 100.0 0.866 0.866 0.000 12 2 no 0.004 0 0
1 91 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 TYR QD 41 no 100.0 100.0 27.365 27.365 0.000 9 3 no 0.004 0 0
1 91 TYR QE 52 no 100.0 100.0 30.874 30.874 0.000 8 3 no 0.003 0 0
1 93 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.008 0 0
1 99 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 100 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 100 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 MET QB 26 no 100.0 100.0 2.094 2.094 0.000 12 4 no 0.026 0 0
1 101 MET QG 3 no 100.0 100.0 2.186 2.186 0.000 22 5 no 0.029 0 0
1 102 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 102 PHE QD 59 no 100.0 100.0 12.601 12.601 0.000 6 0 no 0.000 0 0
1 102 PHE QE 130 no 100.0 100.0 1.731 1.731 0.000 1 0 no 0.000 0 0
1 103 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 106 LYS QB 80 no 100.0 100.0 1.014 1.014 0.000 4 0 no 0.006 0 0
1 106 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 107 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 40 no 100.0 100.0 0.877 0.877 0.000 9 3 no 0.000 0 0
1 108 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 SER QB 4 no 100.0 99.9 0.662 0.663 0.001 22 10 no 0.029 0 0
1 110 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 GLN QE 33 no 100.0 100.0 1.415 1.415 0.000 10 2 no 0.013 0 0
1 110 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 111 VAL QG 30 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.067 0 0
1 112 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 116 ILE QG 20 no 100.0 100.0 3.442 3.442 0.000 13 4 no 0.000 0 0
1 117 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 118 LYS QB 13 no 100.0 100.0 2.143 2.143 0.000 15 4 no 0.000 0 0
1 118 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 LYS QG 11 no 100.0 100.0 1.407 1.407 0.000 16 6 no 0.007 0 0
1 119 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 ILE QG 55 no 100.0 100.0 0.120 0.120 0.000 6 0 no 0.004 0 0
1 121 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 123 ILE QG 32 no 100.0 99.9 0.148 0.148 0.000 10 2 no 0.017 0 0
1 124 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 ASN QD 42 no 100.0 100.0 0.754 0.754 0.000 8 0 no 0.015 0 0
1 125 ASN QB 22 no 65.0 100.0 0.187 0.187 0.000 12 2 no 0.005 0 0
1 125 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 126 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 ILE QG 5 no 100.0 100.0 0.640 0.640 0.000 18 1 no 0.008 0 0
1 128 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 128 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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