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 |
|
|
445762 |
2kkl   |
16364 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.123
_Stereo_assign_list.Total_e_high_states 151.886
_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 3 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QB 32 no 5.0 96.9 0.000 0.000 0.000 4 0 no 0.014 0 0
1 7 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 9 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 26 no 55.0 99.8 0.063 0.063 0.000 5 0 no 0.029 0 0
1 15 GLN QE 76 no 80.0 100.0 1.153 1.153 0.000 1 0 no 0.000 0 0
1 19 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 22 VAL QG 20 no 85.0 100.0 1.655 1.656 0.001 7 0 no 0.061 0 0
1 28 LEU QD 12 no 100.0 99.6 2.778 2.789 0.011 22 2 no 0.268 0 0
1 29 PRO QB 40 no 35.0 91.7 0.013 0.014 0.001 4 4 no 0.137 0 0
1 29 PRO QD 41 no 5.0 34.1 0.000 0.001 0.001 3 1 no 0.114 0 0
1 30 PRO QD 39 no 30.0 98.4 0.069 0.070 0.001 4 4 no 0.137 0 0
1 32 LEU QD 19 no 85.0 99.4 2.590 2.606 0.016 13 0 no 0.463 0 0
1 34 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 LEU QD 8 no 100.0 99.9 9.407 9.413 0.006 24 5 no 0.230 0 0
1 35 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 LEU QD 10 no 100.0 99.9 5.634 5.638 0.004 23 7 no 0.154 0 0
1 36 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 VAL QG 2 no 100.0 100.0 13.455 13.462 0.006 31 2 no 0.269 0 0
1 38 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 48 LEU QB 36 no 40.0 98.0 0.129 0.132 0.003 4 2 no 0.230 0 0
1 49 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 49 LEU QD 4 no 100.0 99.9 2.671 2.674 0.003 28 2 no 0.185 0 0
1 51 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 51 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 66 LEU QD 3 no 100.0 99.9 3.564 3.566 0.002 30 11 no 0.132 0 0
1 67 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 68 ASP QB 31 no 5.0 45.0 0.004 0.009 0.005 4 0 no 0.286 0 0
1 71 VAL QG 6 no 100.0 100.0 10.435 10.437 0.002 26 4 no 0.132 0 0
1 77 GLU QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 80 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 LEU QD 5 no 100.0 100.0 7.361 7.364 0.003 27 3 no 0.134 0 0
1 82 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.056 0 0
1 82 ASN QD 35 no 35.0 99.9 0.339 0.339 0.000 4 2 no 0.080 0 0
1 83 ASN QB 27 no 40.0 97.5 0.017 0.018 0.000 5 3 no 0.071 0 0
1 83 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0
1 85 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 ASN QB 21 no 70.0 100.0 0.014 0.014 0.000 7 3 no 0.000 0 0
1 86 ASN QD 23 no 15.0 98.9 0.006 0.006 0.000 6 2 no 0.021 0 0
1 87 VAL QG 14 no 100.0 100.0 10.489 10.489 0.000 21 3 no 0.019 0 0
1 89 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 VAL QG 16 no 95.0 99.7 2.116 2.122 0.006 17 0 no 0.197 0 0
1 98 VAL QG 17 no 100.0 99.8 5.180 5.191 0.011 16 2 no 0.256 0 0
1 99 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 100 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 VAL QG 15 no 100.0 99.9 7.770 7.778 0.008 18 3 no 0.233 0 0
1 104 ASP QB 50 no 10.0 94.5 0.006 0.007 0.000 2 0 no 0.066 0 0
1 107 VAL QG 13 no 100.0 100.0 7.225 7.226 0.001 22 6 no 0.143 0 0
1 108 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 108 LEU QD 7 no 100.0 99.8 1.531 1.534 0.003 26 8 no 0.194 0 0
1 110 ASN QB 29 no 30.0 98.4 0.007 0.007 0.000 4 0 no 0.042 0 0
1 111 GLY QA 68 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.141 0 0
1 113 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 VAL QG 9 no 100.0 100.0 14.275 14.275 0.000 23 5 no 0.000 0 0
1 115 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 PHE QB 25 no 5.0 100.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 120 ARG QG 44 no 35.0 38.3 0.002 0.004 0.003 2 0 no 0.230 0 0
1 121 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 121 LEU QD 1 no 100.0 100.0 26.984 26.991 0.006 49 16 no 0.154 0 0
1 122 VAL QG 11 no 100.0 100.0 10.696 10.698 0.002 22 0 no 0.144 0 0
1 124 LEU QB 28 no 55.0 99.9 0.020 0.020 0.000 4 0 no 0.015 0 0
1 124 LEU QD 18 no 100.0 99.7 4.103 4.116 0.013 14 2 no 0.458 0 0
1 131 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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