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 |
|
|
581185 |
2mj6   |
19707 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.158
_Stereo_assign_list.Total_e_high_states 164.925
_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 5 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 9 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 12 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QE 54 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.064 0 0
1 13 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 14 ARG QG 42 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.071 0 0
1 15 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 LEU QB 69 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.066 0 0
1 17 LEU QD 92 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 18 GLU QB 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0
1 18 GLU QG 9 no 100.0 99.8 4.932 4.943 0.011 17 0 no 0.115 0 0
1 20 VAL QG 14 no 100.0 100.0 4.601 4.601 0.000 15 0 no 0.000 0 0
1 21 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 18 no 100.0 100.0 2.274 2.275 0.001 14 5 no 0.051 0 0
1 22 LEU QD 53 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.098 0 0
1 25 ILE QG 50 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.094 0 0
1 26 VAL QG 4 no 100.0 100.0 26.018 26.019 0.002 24 1 no 0.055 0 0
1 27 ASP QB 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.038 0 0
1 29 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.039 0 0
1 29 ARG QD 23 no 100.0 100.0 4.265 4.266 0.000 11 0 no 0.033 0 0
1 29 ARG QG 12 no 100.0 99.9 1.397 1.399 0.002 16 0 no 0.058 0 0
1 30 LEU QB 21 no 100.0 99.7 0.592 0.594 0.002 12 5 no 0.054 0 0
1 30 LEU QD 3 no 100.0 100.0 40.768 40.774 0.006 26 12 no 0.088 0 0
1 31 ILE QG 36 no 100.0 100.0 0.917 0.917 0.000 9 1 no 0.011 0 0
1 32 GLY QA 48 no 100.0 99.5 0.712 0.715 0.003 6 0 no 0.067 0 0
1 34 GLY QA 74 no 100.0 95.7 0.335 0.350 0.015 4 2 no 0.177 0 0
1 36 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 37 ASP QB 34 no 100.0 100.0 1.982 1.983 0.001 9 0 no 0.042 0 0
1 38 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 5 no 100.0 100.0 3.895 3.896 0.001 23 5 no 0.065 0 0
1 39 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 40 PHE QB 28 no 100.0 100.0 0.181 0.181 0.000 10 0 no 0.016 0 0
1 41 LEU QB 11 no 100.0 100.0 4.023 4.024 0.001 17 5 no 0.065 0 0
1 41 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 ARG QB 29 no 100.0 99.6 1.018 1.023 0.004 10 1 no 0.088 0 0
1 42 ARG QD 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.088 0 0
1 42 ARG QG 35 no 100.0 100.0 3.630 3.631 0.001 9 1 no 0.055 0 0
1 43 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 44 GLN QE 40 no 100.0 0.0 0.000 0.030 0.030 8 0 no 0.359 0 0
1 44 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.092 0 0
1 45 ILE QG 33 no 100.0 100.0 3.180 3.180 0.001 9 0 no 0.054 0 0
1 46 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QG 64 no 100.0 100.0 0.877 0.877 0.000 4 0 no 0.028 0 0
1 50 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 53 ILE QG 63 no 100.0 99.9 0.944 0.945 0.001 4 0 no 0.075 0 0
1 54 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 55 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PRO QB 75 no 95.0 99.9 0.227 0.227 0.000 3 0 no 0.024 0 0
1 56 PRO QD 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.044 0 0
1 57 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 58 GLN QB 44 no 100.0 99.8 2.676 2.682 0.007 8 4 no 0.085 0 0
1 58 GLN QE 15 no 100.0 100.0 2.642 2.642 0.000 15 4 no 0.031 0 0
1 59 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 37 no 100.0 100.0 1.534 1.535 0.001 9 4 no 0.051 0 0
1 59 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 61 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 8 no 0.0 0.0 0.000 0.000 0.000 20 6 no 0.023 0 0
1 64 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 66 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0
1 67 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 PRO QD 2 no 100.0 99.9 3.510 3.516 0.005 27 10 no 0.075 0 0
1 67 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 1 no 100.0 100.0 21.998 22.001 0.003 36 11 no 0.085 0 0
1 72 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LEU QD 17 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.068 0 0
1 73 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.085 0 0
1 73 GLN QE 22 no 30.0 59.9 0.005 0.008 0.003 12 8 no 0.062 0 0
1 73 GLN QG 30 no 100.0 100.0 0.466 0.466 0.000 10 4 no 0.046 0 0
1 74 GLY QA 6 no 100.0 100.0 3.322 3.323 0.001 20 2 no 0.064 0 0
1 75 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 78 GLY QA 16 no 100.0 100.0 1.587 1.587 0.000 14 1 no 0.000 0 0
1 79 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 79 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 80 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 GLU QG 7 no 100.0 98.6 0.835 0.847 0.012 20 5 no 0.168 0 0
1 81 GLY QA 78 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.062 0 0
1 82 GLU QB 19 no 100.0 99.9 4.260 4.263 0.002 13 0 no 0.069 0 0
1 84 VAL QG 10 no 100.0 100.0 12.088 12.089 0.001 17 2 no 0.053 0 0
1 85 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LEU QD 32 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.089 0 0
1 86 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 45 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0
1 89 PRO QB 71 no 100.0 100.0 0.542 0.542 0.000 4 1 no 0.000 0 0
1 89 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 89 PRO QG 57 no 100.0 99.9 1.346 1.347 0.001 4 0 no 0.054 0 0
1 90 ARG QB 24 no 100.0 99.7 1.186 1.189 0.003 11 2 no 0.086 0 0
stop_
save_
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