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 |
|
|
490216 |
2l3b   |
17176 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.049
_Stereo_assign_list.Total_e_high_states 95.205
_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 11 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 12 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 12 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 13 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 8 no 100.0 100.0 4.588 4.589 0.001 26 6 no 0.068 0 0
1 21 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 21 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 24 LEU QD 5 no 95.0 99.8 3.998 4.005 0.006 29 2 no 0.214 0 0
1 26 VAL QG 13 no 100.0 100.0 8.359 8.360 0.001 18 0 no 0.059 0 0
1 28 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.045 0 0
1 28 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 34 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 35 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 36 LEU QD 4 no 100.0 99.9 10.761 10.768 0.007 31 5 no 0.237 0 0
1 38 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 44 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 46 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0
1 48 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 53 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 58 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 60 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 LEU QD 9 no 100.0 100.0 9.959 9.959 0.000 26 9 no 0.044 0 0
1 61 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.063 0 0
1 61 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 62 MET QB 17 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.068 0 0
1 62 MET QG 15 no 95.0 100.0 0.711 0.711 0.000 14 6 no 0.055 0 0
1 65 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 67 VAL QG 14 no 100.0 99.9 3.432 3.434 0.002 16 4 no 0.082 0 0
1 68 LEU QD 3 no 100.0 100.0 5.896 5.899 0.003 32 10 no 0.141 0 0
1 69 LEU QD 16 no 70.0 100.0 0.412 0.412 0.000 12 0 no 0.034 0 0
1 70 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 73 LEU QD 7 no 85.0 99.7 1.125 1.128 0.003 26 4 no 0.118 0 0
1 74 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 1 no 100.0 100.0 7.639 7.640 0.001 39 11 no 0.066 0 0
1 77 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 77 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.071 0 0
1 83 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 83 LEU QD 2 no 100.0 100.0 18.200 18.201 0.000 32 10 no 0.049 0 0
1 85 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.029 0 0
1 89 SER QB 36 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.187 0 0
1 92 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 92 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 12 no 100.0 100.0 3.933 3.934 0.001 21 1 no 0.050 0 0
1 97 VAL QG 6 no 100.0 100.0 6.831 6.831 0.000 26 3 no 0.036 0 0
1 98 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLN QE 28 no 40.0 99.0 0.088 0.089 0.001 7 5 no 0.062 0 0
1 100 GLN QG 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 103 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 106 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.062 0 0
1 106 LEU QD 11 no 100.0 99.7 1.517 1.521 0.004 23 5 no 0.124 0 0
1 107 GLN QE 47 no 90.0 100.0 0.208 0.208 0.000 2 0 no 0.000 0 0
1 108 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 108 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 108 GLN QG 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0
1 109 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 109 LEU QD 10 no 100.0 99.9 7.499 7.505 0.006 25 3 no 0.161 0 0
1 111 PHE QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.162 0 0
1 112 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
stop_
save_
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