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 |
|
|
590306 |
2rue   |
11561 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rue
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 10
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 154.400
_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 8 PRO QB 42 no 100.0 99.8 0.318 0.318 0.001 7 0 no 0.074 0 0
1 8 PRO QG 83 no 40.0 100.0 0.061 0.061 0.000 1 0 no 0.004 0 0
1 11 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 2 no 100.0 100.0 20.084 20.085 0.001 24 5 no 0.035 0 0
1 13 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 15 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 16 ASN QB 34 no 100.0 100.0 4.267 4.267 0.000 9 4 no 0.035 0 0
1 16 ASN QD 33 no 100.0 100.0 6.394 6.394 0.000 9 3 no 0.008 0 0
1 17 TYR QB 5 no 100.0 100.0 4.333 4.334 0.001 20 8 no 0.031 0 0
1 18 ASN QB 32 no 100.0 100.0 1.589 1.589 0.000 9 3 no 0.000 0 0
1 18 ASN QD 31 no 100.0 100.0 4.058 4.059 0.001 9 2 no 0.051 0 0
1 19 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 20 ILE QG 14 no 100.0 100.0 4.192 4.192 0.001 16 6 no 0.031 0 0
1 21 VAL QG 1 no 100.0 100.0 10.577 10.579 0.002 31 10 no 0.058 0 0
1 22 LEU QB 44 no 100.0 100.0 0.607 0.607 0.000 7 6 no 0.000 0 0
1 22 LEU QD 13 no 100.0 100.0 4.195 4.195 0.000 16 6 no 0.017 0 0
1 23 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 28 VAL QG 11 no 100.0 100.0 2.017 2.017 0.000 16 3 no 0.009 0 0
1 29 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 LEU QD 10 no 100.0 100.0 9.347 9.348 0.000 16 0 no 0.038 0 0
1 30 ILE QG 6 no 100.0 100.0 5.759 5.759 0.000 19 3 no 0.019 0 0
1 31 GLU QB 16 no 100.0 100.0 4.166 4.166 0.001 15 3 no 0.051 0 0
1 32 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 TYR QB 43 no 100.0 100.0 1.871 1.871 0.000 7 3 no 0.018 0 0
1 35 PRO QB 81 no 100.0 100.0 1.505 1.505 0.000 2 1 no 0.012 0 0
1 35 PRO QD 41 no 100.0 100.0 0.833 0.833 0.000 7 0 no 0.000 0 0
1 35 PRO QG 84 no 100.0 100.0 0.855 0.855 0.000 1 1 no 0.000 0 0
1 36 TRP QB 58 no 100.0 100.0 1.476 1.476 0.000 3 2 no 0.000 0 0
1 37 CYS QB 24 no 100.0 100.0 2.745 2.745 0.000 11 1 no 0.022 0 0
1 43 LEU QB 12 no 100.0 100.0 2.079 2.079 0.000 16 6 no 0.016 0 0
1 43 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.033 0 0
1 45 PRO QD 38 no 100.0 100.0 2.591 2.591 0.000 8 1 no 0.000 0 0
1 45 PRO QG 56 no 100.0 100.0 2.057 2.057 0.000 3 0 no 0.011 0 0
1 46 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 TYR QB 49 no 100.0 100.0 1.268 1.268 0.000 5 1 no 0.000 0 0
1 49 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 15 no 100.0 100.0 0.258 0.258 0.000 16 7 no 0.015 0 0
1 50 LEU QD 4 no 100.0 100.0 8.814 8.814 0.000 20 6 no 0.007 0 0
1 51 GLY QA 22 no 100.0 100.0 1.124 1.124 0.000 13 4 no 0.007 0 0
1 53 LEU QB 18 no 100.0 100.0 1.472 1.472 0.000 14 4 no 0.007 0 0
1 54 TYR QB 7 no 100.0 100.0 3.908 3.908 0.000 19 8 no 0.007 0 0
1 57 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 60 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 64 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 20 no 100.0 100.0 0.591 0.591 0.000 14 6 no 0.007 0 0
1 67 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 3 no 100.0 100.0 8.960 8.960 0.000 23 2 no 0.022 0 0
1 73 ASN QB 48 no 100.0 100.0 1.499 1.499 0.000 5 0 no 0.028 0 0
1 73 ASN QD 36 no 100.0 100.0 1.325 1.325 0.000 8 0 no 0.013 0 0
1 75 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 77 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 79 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.033 0 0
1 83 PRO QD 67 no 100.0 99.9 0.954 0.954 0.001 2 0 no 0.048 0 0
1 83 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 86 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LEU QB 25 no 100.0 100.0 2.602 2.602 0.000 11 2 no 0.015 0 0
1 87 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 88 TYR QB 30 no 100.0 100.0 1.998 1.998 0.000 10 5 no 0.014 0 0
1 89 PRO QD 28 no 100.0 100.0 2.635 2.635 0.000 10 4 no 0.014 0 0
1 93 LYS QB 19 no 100.0 100.0 2.963 2.964 0.001 14 5 no 0.044 0 0
1 95 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 17 no 100.0 100.0 5.382 5.382 0.000 14 2 no 0.006 0 0
1 99 TYR QB 35 no 100.0 100.0 0.212 0.212 0.000 8 0 no 0.007 0 0
1 105 VAL QG 8 no 100.0 100.0 5.023 5.023 0.000 18 5 no 0.010 0 0
1 106 GLU QG 40 no 100.0 100.0 0.430 0.430 0.000 7 0 no 0.000 0 0
1 108 LEU QB 39 no 100.0 100.0 0.743 0.743 0.000 8 2 no 0.000 0 0
1 108 LEU QD 57 no 90.0 100.0 0.734 0.734 0.000 3 2 no 0.000 0 0
1 110 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QB 23 no 100.0 100.0 1.803 1.803 0.000 11 1 no 0.005 0 0
1 114 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASN QD 21 no 100.0 100.0 1.719 1.719 0.000 13 1 no 0.032 0 0
1 116 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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