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 |
|
|
495131 |
2ksc   |
16306 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksc
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 16
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 26.601
_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 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 117 no 100.0 100.0 0.348 0.348 0.000 1 0 no 0.000 0 0
1 3 LEU QD 49 no 93.8 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 6 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LEU QB 56 no 100.0 100.0 0.843 0.843 0.000 5 0 no 0.000 0 0
1 7 LEU QD 16 no 6.3 100.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 8 GLY QA 71 no 100.0 100.0 0.045 0.045 0.000 4 0 no 0.000 0 0
1 13 VAL QG 13 no 43.8 100.0 0.124 0.124 0.000 12 2 no 0.000 0 0
1 15 LEU QD 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 8 no 6.3 100.0 0.001 0.001 0.000 16 7 no 0.000 0 0
1 19 LYS QB 41 no 100.0 100.0 0.164 0.164 0.000 7 0 no 0.000 0 0
1 20 PHE QB 42 no 100.0 100.0 0.272 0.272 0.000 7 1 no 0.000 0 0
1 21 TYR QB 23 no 93.8 100.0 2.203 2.203 0.000 10 3 no 0.000 0 0
1 22 GLY QA 104 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 100.0 1.036 1.036 0.000 24 9 no 0.000 0 0
1 25 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 ASP QB 52 no 25.0 100.0 0.010 0.010 0.000 6 4 no 0.000 0 0
1 29 ARG QB 31 no 100.0 99.9 0.083 0.083 0.000 8 0 no 0.028 0 0
1 30 VAL QG 4 no 93.8 100.0 1.207 1.207 0.000 17 4 no 0.000 0 0
1 31 ASN QB 45 no 100.0 100.0 0.082 0.082 0.000 7 2 no 0.000 0 0
1 31 ASN QD 76 no 100.0 100.0 0.292 0.292 0.000 4 2 no 0.000 0 0
1 32 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PHE QB 90 no 100.0 100.0 0.332 0.332 0.000 3 1 no 0.000 0 0
1 34 PHE QB 51 no 100.0 100.0 0.100 0.100 0.000 6 3 no 0.000 0 0
1 35 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 36 ASN QB 26 no 100.0 100.0 0.094 0.094 0.000 10 4 no 0.000 0 0
1 36 ASN QD 60 no 100.0 100.0 0.083 0.083 0.000 5 5 no 0.000 0 0
1 38 ASP QB 87 no 100.0 100.0 0.097 0.097 0.000 3 0 no 0.000 0 0
1 39 MET QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QE 27 no 100.0 100.0 0.445 0.445 0.000 10 6 no 0.000 0 0
1 42 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 44 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 HIS QB 99 no 100.0 100.0 0.246 0.246 0.000 2 0 no 0.000 0 0
1 46 GLN QB 25 no 100.0 100.0 0.767 0.767 0.000 10 4 no 0.000 0 0
1 46 GLN QE 35 no 100.0 100.0 1.864 1.864 0.000 8 5 no 0.034 0 0
1 46 GLN QG 11 no 100.0 100.0 0.132 0.132 0.000 13 5 no 0.000 0 0
1 47 LYS QB 57 no 100.0 100.0 0.187 0.187 0.000 5 1 no 0.000 0 0
1 48 ASP QB 30 no 100.0 100.0 0.095 0.095 0.000 8 0 no 0.000 0 0
1 49 PHE QB 40 no 100.0 100.0 0.254 0.254 0.000 7 0 no 0.000 0 0
1 50 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 50 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 TYR QB 39 no 100.0 100.0 0.366 0.366 0.000 7 0 no 0.000 0 0
1 54 PHE QB 89 no 100.0 100.0 0.760 0.760 0.000 3 1 no 0.000 0 0
1 55 GLY QA 29 no 93.8 100.0 0.022 0.022 0.000 8 0 no 0.000 0 0
1 56 GLY QA 55 no 12.5 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 65 MET QG 73 no 68.8 100.0 0.133 0.133 0.000 4 1 no 0.000 0 0
1 69 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 GLN QB 68 no 100.0 100.0 0.312 0.312 0.000 4 0 no 0.000 0 0
1 70 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 85 no 100.0 100.0 0.081 0.081 0.000 3 0 no 0.000 0 0
1 72 LEU QB 44 no 100.0 100.0 0.265 0.265 0.000 7 2 no 0.000 0 0
1 72 LEU QD 59 no 18.8 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 73 VAL QG 14 no 12.5 100.0 0.001 0.001 0.000 12 3 no 0.001 0 0
1 75 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 28 no 25.0 100.0 0.013 0.013 0.000 9 3 no 0.000 0 0
1 78 LEU QD 5 no 87.5 100.0 0.001 0.001 0.000 17 5 no 0.000 0 0
1 80 ASP QB 67 no 100.0 100.0 0.078 0.078 0.000 4 0 no 0.000 0 0
1 81 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.056 0 0
1 82 HIS QB 9 no 100.0 100.0 0.745 0.745 0.000 15 3 no 0.000 0 0
1 83 PHE QB 54 no 100.0 100.0 0.250 0.250 0.000 5 0 no 0.000 0 0
1 84 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 88 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 ASN QB 10 no 100.0 100.0 0.228 0.228 0.000 13 4 no 0.000 0 0
1 89 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 90 LEU QB 38 no 56.3 100.0 0.028 0.028 0.000 7 0 no 0.000 0 0
1 90 LEU QD 2 no 93.8 100.0 0.560 0.560 0.000 21 7 no 0.000 0 0
1 91 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 95 no 100.0 100.0 0.083 0.083 0.000 2 0 no 0.000 0 0
1 92 LEU QD 94 no 100.0 100.0 0.650 0.650 0.000 2 0 no 0.000 0 0
1 94 LEU QB 17 no 100.0 100.0 0.376 0.376 0.000 11 3 no 0.000 0 0
1 94 LEU QD 6 no 6.3 100.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 95 GLN QB 83 no 100.0 100.0 1.227 1.227 0.000 3 0 no 0.000 0 0
1 95 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 96 GLU QB 37 no 100.0 100.0 0.438 0.438 0.000 7 0 no 0.000 0 0
1 96 GLU QG 66 no 100.0 100.0 0.115 0.115 0.000 4 0 no 0.000 0 0
1 97 LEU QB 109 no 100.0 100.0 0.620 0.620 0.000 1 0 no 0.000 0 0
1 97 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 ASN QB 58 no 12.5 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 98 ASN QD 106 no 100.0 100.0 0.111 0.111 0.000 2 2 no 0.000 0 0
1 99 VAL QG 15 no 100.0 100.0 2.940 2.940 0.000 12 8 no 0.000 0 0
1 100 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 101 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 101 GLN QE 36 no 100.0 86.0 0.000 0.000 0.000 7 0 no 0.011 0 0
1 102 ASP QB 65 no 100.0 100.0 0.083 0.083 0.000 4 0 no 0.000 0 0
1 103 LEU QB 50 no 100.0 100.0 0.315 0.315 0.000 6 2 no 0.000 0 0
1 103 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 104 ILE QG 46 no 100.0 100.0 0.009 0.009 0.000 7 3 no 0.000 0 0
1 105 ASP QB 81 no 100.0 100.0 0.179 0.179 0.000 3 0 no 0.000 0 0
1 107 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 108 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 VAL QG 3 no 93.8 100.0 0.177 0.177 0.000 18 0 no 0.003 0 0
1 112 GLY QA 48 no 6.3 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 SER QB 63 no 100.0 100.0 0.118 0.118 0.000 4 0 no 0.000 0 0
1 114 VAL QG 21 no 100.0 99.6 0.644 0.647 0.003 10 2 no 0.151 0 0
1 115 GLN QB 62 no 100.0 100.0 0.240 0.240 0.000 4 0 no 0.000 0 0
1 115 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 117 ARG QB 43 no 87.5 100.0 0.396 0.396 0.000 7 2 no 0.000 0 0
1 117 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 117 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 118 ASN QB 20 no 100.0 100.0 1.265 1.265 0.000 10 2 no 0.000 0 0
1 118 ASN QD 47 no 100.0 97.1 0.089 0.091 0.003 7 4 no 0.151 0 0
1 119 ASP QB 61 no 100.0 100.0 0.213 0.213 0.000 4 0 no 0.000 0 0
1 120 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 121 LEU QB 92 no 100.0 100.0 0.096 0.096 0.000 2 0 no 0.000 0 0
1 121 LEU QD 24 no 100.0 100.0 0.267 0.267 0.000 10 4 no 0.000 0 0
1 122 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.031 0 0
1 123 ARG QB 78 no 100.0 99.9 0.689 0.690 0.000 3 0 no 0.061 0 0
stop_
save_
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