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 |
|
|
438416 |
2k4q   |
15807 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_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 0.228
_Stereo_assign_list.Total_e_high_states 55.670
_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 9 PRO QB 118 no 100.0 100.0 0.527 0.527 0.000 1 0 no 0.000 0 0
1 9 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QB 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 MET QG 66 no 100.0 0.0 0.000 0.013 0.013 4 2 no 0.293 0 0
1 12 PRO QD 6 no 100.0 99.9 1.695 1.696 0.001 11 4 no 0.066 0 0
1 13 VAL QG 63 no 100.0 0.0 0.000 0.116 0.116 4 0 no 0.400 0 0
1 14 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 15 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 20 LEU QB 9 no 100.0 100.0 2.868 2.868 0.000 10 0 no 0.055 0 0
1 20 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 21 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.021 0 0
1 30 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASN QB 24 no 100.0 0.0 0.000 0.018 0.018 8 4 no 0.311 0 0
1 33 PRO QD 1 no 100.0 100.0 0.978 0.978 0.000 18 4 no 0.011 0 0
1 33 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 14 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.288 0 0
1 34 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.063 0 0
1 35 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 2 no 100.0 100.0 4.443 4.444 0.001 16 2 no 0.059 0 0
1 41 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 42 LEU QB 34 no 100.0 100.0 2.591 2.591 0.000 6 0 no 0.014 0 0
1 44 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 48 LEU QB 61 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.378 0 0
1 48 LEU QD 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 50 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 52 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 52 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 56 GLU QB 43 no 100.0 100.0 0.641 0.641 0.000 5 0 no 0.019 0 0
1 56 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 94 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.123 0 0
1 66 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 67 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 79 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASP QB 3 no 100.0 100.0 4.592 4.592 0.000 14 3 no 0.007 0 0
1 84 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 85 PHE QB 27 no 100.0 100.0 0.394 0.394 0.000 7 0 no 0.000 0 0
1 87 LEU QB 42 no 100.0 99.9 4.284 4.289 0.006 5 0 no 0.094 0 0
1 87 LEU QD 21 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.178 0 0
1 89 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 MET QB 64 no 100.0 100.0 1.364 1.364 0.000 4 1 no 0.002 0 0
1 90 MET QG 4 no 100.0 100.0 3.164 3.164 0.000 13 5 no 0.017 0 0
1 91 PRO QB 117 no 100.0 100.0 0.592 0.592 0.000 1 0 no 0.000 0 0
1 91 PRO QD 25 no 100.0 100.0 1.516 1.517 0.000 8 5 no 0.038 0 0
1 91 PRO QG 41 no 100.0 100.0 1.020 1.020 0.000 5 0 no 0.000 0 0
1 93 GLU QB 87 no 100.0 100.0 0.358 0.358 0.000 2 0 no 0.000 0 0
1 94 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 96 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 96 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 96 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 97 GLN QB 38 no 100.0 100.0 0.677 0.677 0.000 6 2 no 0.037 0 0
1 97 GLN QG 17 no 100.0 99.9 1.878 1.879 0.001 9 2 no 0.088 0 0
1 100 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TRP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PHE QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 104 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 105 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QG 16 no 100.0 100.0 1.348 1.348 0.000 9 0 no 0.027 0 0
1 107 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 111 TYR QB 31 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.245 0 0
1 112 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 PRO QG 67 no 100.0 100.0 0.951 0.951 0.000 3 0 no 0.000 0 0
1 117 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLY QA 47 no 100.0 100.0 0.959 0.959 0.000 4 0 no 0.010 0 0
1 120 VAL QG 30 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.411 0 0
1 121 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 122 VAL QG 46 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 124 ARG QB 26 no 100.0 100.0 1.391 1.391 0.000 7 0 no 0.018 0 0
1 124 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 ARG QG 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 127 VAL QG 8 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.069 0 0
1 128 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 137 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 138 GLU QG 28 no 100.0 100.0 1.249 1.249 0.000 7 1 no 0.007 0 0
1 139 VAL QG 5 no 100.0 100.0 10.374 10.374 0.000 12 4 no 0.007 0 0
1 140 ILE QG 18 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.063 0 0
1 142 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 145 LYS QD 10 no 100.0 100.0 2.306 2.306 0.000 10 1 no 0.000 0 0
1 145 LYS QE 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.077 0 0
1 145 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 146 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ASN QB 15 no 100.0 99.9 1.680 1.681 0.001 9 0 no 0.157 0 0
1 149 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 151 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.060 0 0
1 151 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 152 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 PRO QD 7 no 100.0 100.0 1.602 1.602 0.000 11 6 no 0.028 0 0
1 153 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
stop_
save_
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