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 |
|
|
518399 |
2l9m   |
17478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 0.199
_Stereo_assign_list.Total_e_high_states 7.645
_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 5 LEU QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 25 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.053 0 0
1 26 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LEU QB 25 no 100.0 0.0 0.000 0.006 0.006 16 8 no 0.200 0 0
1 30 LEU QB 50 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.196 0 0
1 30 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.041 0 0
1 31 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 32 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 33 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 34 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.008 0 0
1 34 ASN QD 20 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.070 0 0
1 35 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QD 83 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 36 MET QB 49 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.124 0 0
1 36 MET QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.070 0 0
1 39 PHE QB 35 no 100.0 99.8 2.877 2.883 0.006 13 0 no 0.125 0 0
1 40 GLN QE 12 no 0.0 0.0 0.000 0.003 0.003 20 4 no 0.108 0 0
1 40 GLN QG 64 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.120 0 0
1 41 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 GLN QE 9 no 0.0 0.0 0.000 0.007 0.007 22 12 no 0.130 0 0
1 41 GLN QG 96 no 60.0 98.0 0.028 0.028 0.001 5 0 no 0.107 0 0
1 42 LEU QB 95 no 100.0 81.8 0.015 0.019 0.003 5 0 no 0.114 0 0
1 42 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 44 CYS QB 14 no 100.0 97.6 0.116 0.118 0.003 19 4 no 0.162 0 0
1 45 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.045 0 0
1 46 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 PRO QB 45 no 100.0 100.0 0.194 0.194 0.000 11 4 no 0.000 0 0
1 47 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 49 LEU QD 16 no 100.0 99.9 1.321 1.323 0.001 18 4 no 0.090 0 0
1 50 ASP QB 74 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.101 0 0
1 51 ASN QB 21 no 100.0 99.7 0.446 0.447 0.001 17 4 no 0.077 0 0
1 51 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.062 0 0
1 52 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 LEU QD 37 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.173 0 0
1 53 LEU QB 41 no 10.0 0.7 0.000 0.004 0.004 12 4 no 0.193 0 0
1 53 LEU QD 2 no 100.0 0.0 0.000 0.010 0.010 34 12 no 0.427 0 0
1 54 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 94 no 100.0 100.0 0.043 0.043 0.000 5 0 no 0.000 0 0
1 56 ASN QD 93 no 40.0 100.0 0.045 0.045 0.000 5 0 no 0.000 0 0
1 57 VAL QG 11 no 100.0 0.0 0.000 0.002 0.002 20 4 no 0.114 0 0
1 59 ASN QB 19 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.100 0 0
1 59 ASN QD 6 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.046 0 0
1 60 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 44 no 50.0 77.2 0.003 0.004 0.001 11 4 no 0.078 0 0
1 61 GLN QE 34 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.105 0 0
1 63 HIS QB 24 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.170 0 0
1 64 ASP QB 55 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.232 0 0
1 65 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LYS QB 73 no 45.0 91.3 0.003 0.004 0.000 7 0 no 0.067 0 0
1 68 GLN QB 31 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.129 0 0
1 68 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 71 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 LEU QD 36 no 0.0 0.0 0.000 0.002 0.002 13 4 no 0.195 0 0
1 75 GLN QE 26 no 25.0 95.7 0.273 0.285 0.012 15 3 no 0.241 0 0
1 75 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 77 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 77 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QB 61 no 30.0 99.3 0.272 0.274 0.002 9 3 no 0.103 0 0
1 78 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QD 72 no 20.0 100.0 0.045 0.045 0.000 7 0 no 0.000 0 0
1 80 ILE QG 53 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.124 0 0
1 81 ASP QB 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.146 0 0
1 83 ILE QG 68 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.124 0 0
1 84 LEU QB 80 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 84 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 86 LYS QE 23 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.101 0 0
1 87 GLY QA 63 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.200 0 0
1 88 ASN QB 18 no 100.0 0.0 0.000 0.007 0.007 18 8 no 0.292 0 0
1 88 ASN QD 3 no 100.0 0.0 0.000 0.013 0.013 32 16 no 0.262 0 0
1 92 ASN QD 15 no 55.0 90.8 0.082 0.091 0.008 19 8 no 0.244 0 0
1 93 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.053 0 0
1 95 LYS QB 47 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.094 0 0
1 95 LYS QE 117 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.192 0 0
1 95 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 96 ASN QB 51 no 100.0 84.8 0.041 0.049 0.007 10 4 no 0.090 0 0
1 96 ASN QD 17 no 0.0 0.0 0.000 0.006 0.006 18 8 no 0.244 0 0
1 97 CYS QB 30 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.061 0 0
1 98 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.051 0 0
1 98 LEU QD 8 no 80.0 100.0 0.116 0.116 0.000 23 5 no 0.000 0 0
1 99 LYS QB 60 no 100.0 99.5 1.371 1.378 0.007 9 0 no 0.098 0 0
1 99 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0
1 101 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ASP QB 40 no 40.0 100.0 0.007 0.007 0.000 12 4 no 0.000 0 0
1 103 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 24 16 no 0.161 0 0
1 106 TYR QB 33 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.064 0 0
1 107 LYS QB 59 no 100.0 98.9 0.147 0.148 0.002 9 0 no 0.119 0 0
1 107 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 109 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 36 12 no 0.075 0 0
1 110 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 114 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.065 0 0
1 117 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.081 0 0
1 119 PRO QD 38 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.081 0 0
1 121 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 128 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 132 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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