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 |
|
|
430790 |
2joy   |
15210 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2joy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 0.174
_Stereo_assign_list.Total_e_high_states 7.786
_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 4 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 5 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 2 no 75.0 100.0 0.592 0.592 0.000 22 4 no 0.018 0 0
1 7 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 8 ARG QB 42 no 55.0 99.8 0.089 0.089 0.000 5 0 no 0.057 0 0
1 8 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 25 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.182 0 0
1 11 VAL QG 4 no 100.0 100.0 5.055 5.056 0.002 18 4 no 0.140 0 0
1 12 LYS QB 16 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.153 0 0
1 12 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 12 LYS QE 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.088 0 0
1 13 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.046 0 0
1 14 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 82 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.091 0 0
1 20 SER QB 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 21 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 21 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.053 0 0
1 22 CYS QB 17 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.102 0 0
1 23 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 26 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 27 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 111 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.251 0 0
1 30 ASP QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 31 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PHE QB 18 no 100.0 98.6 0.247 0.250 0.004 9 0 no 0.152 0 0
1 33 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 34 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 35 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 GLY QA 75 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 38 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 38 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.060 0 0
1 39 LYS QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 39 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.194 0 0
1 41 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 19 no 20.0 100.0 0.120 0.120 0.000 9 2 no 0.000 0 0
1 45 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 69 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.309 0 0
1 51 ILE QG 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.214 0 0
1 52 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 52 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 HIS QB 65 no 80.0 100.0 0.138 0.138 0.000 4 0 no 0.000 0 0
1 54 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 54 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 55 GLU QB 37 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.163 0 0
1 55 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 59 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.084 0 0
1 59 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.036 0 0
1 60 LYS QB 61 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.263 0 0
1 60 LYS QE 101 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 60 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 61 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASP QB 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.172 0 0
1 63 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 GLN QB 57 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 64 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 65 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 69 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.097 0 0
1 70 GLU QB 54 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.215 0 0
1 70 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 14 no 95.0 98.6 0.538 0.545 0.008 10 0 no 0.375 0 0
1 71 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.060 0 0
1 73 LYS QB 21 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.162 0 0
1 73 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 73 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QB 98 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.118 0 0
1 74 LYS QD 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.150 0 0
1 74 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QB 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.123 0 0
1 75 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 28 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.118 0 0
1 76 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 77 GLU QB 27 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.316 0 0
1 77 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 78 GLU QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 78 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 79 SER QB 8 no 100.0 0.0 0.000 0.012 0.012 12 6 no 0.157 0 0
1 80 ASN QB 41 no 35.0 100.0 0.028 0.028 0.000 5 0 no 0.000 0 0
1 80 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 81 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.022 0 0
1 81 LEU QD 1 no 50.0 99.9 0.806 0.807 0.000 24 10 no 0.084 0 0
1 83 GLU QB 47 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.173 0 0
1 83 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 85 MET QB 20 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.203 0 0
1 85 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 86 LYS QB 94 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.334 0 0
1 86 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 45 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.165 0 0
1 87 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QB 43 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.218 0 0
1 88 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QE 89 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 92 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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