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 |
|
|
440921 |
2k9q   |
15999 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 0.299
_Stereo_assign_list.Total_e_high_states 103.452
_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 2 GLU QB 134 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.186 0 0
1 2 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 3 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 3 LEU QD 16 no 65.0 98.0 0.516 0.527 0.011 15 5 no 0.307 0 0
1 5 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.067 0 0
1 6 GLU QB 132 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 7 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 LEU QD 14 no 95.0 99.5 1.559 1.567 0.008 15 3 no 0.253 0 0
1 8 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 6 no 100.0 99.9 16.051 16.065 0.015 19 2 no 0.271 0 0
1 12 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 130 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.184 0 0
1 14 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 LEU QD 24 no 100.0 99.9 2.597 2.599 0.002 13 6 no 0.147 0 0
1 15 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QD 26 no 45.0 98.8 0.125 0.126 0.002 10 4 no 0.144 0 0
1 19 LYS QB 75 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.192 0 0
1 19 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 21 VAL QG 22 no 5.0 0.3 0.000 0.000 0.000 13 2 no 0.033 0 0
1 23 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QG 123 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.328 0 0
1 31 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 LEU QD 2 no 100.0 99.9 5.767 5.772 0.005 25 6 no 0.220 0 0
1 34 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 39 GLU QG 120 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.231 0 0
1 42 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 42 PRO QG 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.171 0 0
1 43 VAL QG 10 no 100.0 99.5 1.880 1.890 0.010 16 0 no 0.165 0 0
1 45 VAL QG 13 no 100.0 99.9 9.501 9.507 0.006 15 3 no 0.183 0 0
1 46 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 50 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 LEU QD 8 no 100.0 99.0 0.727 0.734 0.007 18 1 no 0.173 0 0
1 52 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 54 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 VAL QG 4 no 100.0 99.7 10.649 10.681 0.032 20 5 no 0.299 0 0
1 57 ASP QB 66 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.240 0 0
1 58 LEU QD 20 no 90.0 93.6 0.308 0.330 0.021 13 0 no 0.343 0 0
1 59 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QD 18 no 75.0 99.9 1.141 1.143 0.001 14 5 no 0.094 0 0
1 62 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 64 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 67 VAL QG 63 no 5.0 88.2 0.000 0.000 0.000 4 0 no 0.016 0 0
1 68 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QD 110 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.362 0 0
1 69 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QD 61 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.198 0 0
2 2 GLU QB 109 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.303 0 0
2 2 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
2 3 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 3 LEU QD 15 no 75.0 99.6 0.619 0.622 0.003 15 5 no 0.111 0 0
2 5 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
2 6 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
2 7 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 7 LEU QD 12 no 95.0 99.7 2.273 2.279 0.007 15 3 no 0.230 0 0
2 8 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 VAL QG 5 no 100.0 99.9 16.436 16.445 0.009 19 2 no 0.210 0 0
2 12 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
2 13 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 14 LEU QD 23 no 100.0 100.0 2.337 2.337 0.000 13 6 no 0.044 0 0
2 15 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 16 LEU QD 25 no 35.0 96.1 0.065 0.068 0.003 10 4 no 0.221 0 0
2 19 LYS QB 59 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.193 0 0
2 19 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
2 21 VAL QG 21 no 30.0 97.7 0.013 0.014 0.000 13 2 no 0.051 0 0
2 23 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 28 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 30 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 32 LEU QD 1 no 100.0 100.0 5.687 5.689 0.002 25 6 no 0.106 0 0
2 34 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 34 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 39 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
2 39 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 42 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
2 43 VAL QG 9 no 100.0 99.8 2.225 2.230 0.005 16 0 no 0.160 0 0
2 45 VAL QG 11 no 100.0 100.0 10.755 10.760 0.004 15 3 no 0.111 0 0
2 46 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 47 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
2 50 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 51 LEU QD 7 no 95.0 96.7 0.703 0.727 0.024 18 1 no 0.460 0 0
2 52 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 54 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 54 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 54 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 56 VAL QG 3 no 100.0 99.7 9.722 9.749 0.026 20 5 no 0.368 0 0
2 57 ASP QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
2 58 LEU QD 19 no 95.0 96.8 0.476 0.491 0.016 13 0 no 0.229 0 0
2 59 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 61 LEU QD 17 no 80.0 99.7 1.019 1.022 0.003 14 5 no 0.120 0 0
2 62 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
2 64 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
2 66 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 67 VAL QG 47 no 15.0 96.6 0.002 0.002 0.000 4 0 no 0.038 0 0
2 68 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 ASN QD 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
2 69 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 70 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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