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 |
|
|
645610 |
6qbi   |
34344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qbi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 0.430
_Stereo_assign_list.Total_e_high_states 0.430
_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 GLY QA 94 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.161 0 0
1 5 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QB 66 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.146 0 0
1 6 LYS QG 65 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.243 0 0
1 8 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 9 GLU QG 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.160 0 0
1 10 GLU QB 17 no 0.0 0.0 0.000 0.050 0.050 10 0 no 0.326 0 0
1 10 GLU QG 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 11 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 11 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 12 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 13 ARG QB 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 13 ARG QD 60 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.144 0 0
1 14 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 14 GLU QG 59 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.158 0 0
1 15 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 15 LYS QD 90 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.176 0 0
1 15 LYS QG 34 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.174 0 0
1 16 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.043 0 0
1 20 GLN QB 25 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.096 0 0
1 20 GLN QE 41 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.213 0 0
1 21 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 HIS QB 24 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.091 0 0
1 24 LEU QB 23 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.178 0 0
1 24 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.028 0 0
1 25 ASP QB 87 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.128 0 0
1 26 TRP QB 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 27 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0
1 27 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.045 0 0
1 28 LYS QB 33 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.116 0 0
1 28 LYS QD 86 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 28 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.077 0 0
1 31 LEU QB 15 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.146 0 0
1 31 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ASN QB 85 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.143 0 0
1 33 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 84 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
1 35 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 GLU QB 56 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0
1 36 GLU QG 83 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0
1 37 PHE QB 22 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.146 0 0
1 38 ASP QB 40 no 100.0 0.0 0.000 0.058 0.058 8 4 no 0.319 0 0
1 39 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PHE QB 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 41 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 41 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.157 0 0
1 42 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 1 no 100.0 0.0 0.000 0.012 0.012 20 8 no 0.131 0 0
1 44 ASP QB 16 no 100.0 0.0 0.000 0.030 0.030 10 0 no 0.359 0 0
1 45 GLU QB 81 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.162 0 0
1 47 LYS QB 38 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.088 0 0
1 47 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 47 LYS QG 30 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.109 0 0
1 48 ILE QG 14 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.152 0 0
1 49 LYS QB 37 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.213 0 0
1 49 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 49 LYS QE 105 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.345 0 0
1 49 LYS QG 54 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.252 0 0
1 52 LEU QB 7 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.091 0 0
1 52 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.051 0 0
1 53 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 54 HIS QB 12 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.055 0 0
1 55 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 56 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 56 LYS QD 78 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.124 0 0
1 56 LYS QE 52 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.141 0 0
1 58 GLU QG 5 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.054 0 0
1 59 LEU QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 59 LEU QD 9 no 0.0 0.0 0.000 0.005 0.005 14 0 no 0.112 0 0
1 60 ASP QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
1 61 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QD 104 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 61 LYS QE 76 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.244 0 0
1 61 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASN QD 48 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0
1 65 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QE 74 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 70 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QE 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 70 GLN QG 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 71 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LYS QB 29 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.071 0 0
1 75 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 75 LYS QE 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
1 75 LYS QG 8 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 76 GLN QB 27 no 100.0 0.0 0.000 0.064 0.064 8 0 no 0.280 0 0
1 76 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.051 0 0
1 79 GLN QB 71 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.209 0 0
1 79 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QG 45 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.253 0 0
1 80 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 GLY QA 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.145 0 0
1 86 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 87 ASP QB 44 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.235 0 0
1 89 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.035 0 0
1 90 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 92 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASN QB 18 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.078 0 0
1 93 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 98 CYS QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 99 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
stop_
save_
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