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 |
|
|
436747 |
2k1m   |
15679 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.138
_Stereo_assign_list.Total_e_high_states 104.154
_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 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 11 PHE QB 46 no 100.0 100.0 0.953 0.953 0.000 5 0 no 0.006 0 0
1 12 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.002 0 0
1 13 LYS QB 18 no 100.0 100.0 1.537 1.537 0.000 10 3 no 0.000 0 0
1 13 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 14 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 PRO QB 10 no 100.0 100.0 2.503 2.503 0.000 18 4 no 0.012 0 0
1 15 PRO QD 2 no 100.0 100.0 6.227 6.229 0.002 31 10 no 0.066 0 0
1 15 PRO QG 9 no 100.0 100.0 3.469 3.470 0.001 19 7 no 0.046 0 0
1 16 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 19 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 20 VAL QG 8 no 100.0 100.0 5.035 5.035 0.000 19 2 no 0.046 0 0
1 25 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 25 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 28 PHE QB 21 no 100.0 100.0 3.786 3.786 0.000 10 6 no 0.000 0 0
1 29 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 29 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLU QB 51 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 31 GLU QG 29 no 100.0 100.0 1.888 1.888 0.000 7 1 no 0.012 0 0
1 33 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 34 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 34 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 34 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 37 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.005 0 0
1 38 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.041 0 0
1 40 ARG QD 15 no 100.0 100.0 2.434 2.434 0.000 12 0 no 0.012 0 0
1 40 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 41 TRP QB 6 no 100.0 100.0 3.144 3.144 0.001 20 4 no 0.046 0 0
1 42 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 43 ARG QG 17 no 100.0 99.9 2.395 2.398 0.003 10 0 no 0.082 0 0
1 47 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 25 no 100.0 100.0 0.248 0.248 0.000 9 2 no 0.017 0 0
1 53 LYS QB 27 no 100.0 100.0 0.596 0.596 0.000 8 5 no 0.000 0 0
1 53 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QE 20 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.016 0 0
1 53 LYS QG 36 no 100.0 100.0 1.125 1.126 0.001 6 2 no 0.045 0 0
1 54 TYR QB 23 no 100.0 100.0 1.156 1.156 0.000 9 1 no 0.024 0 0
1 55 GLY QA 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 56 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 60 GLY QA 69 no 100.0 100.0 0.422 0.422 0.000 2 0 no 0.000 0 0
1 62 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 63 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.020 0 0
1 65 LEU QB 5 no 100.0 100.0 2.543 2.543 0.000 22 5 no 0.041 0 0
1 65 LEU QD 3 no 100.0 100.0 10.076 10.076 0.000 28 5 no 0.013 0 0
1 67 VAL QG 32 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.224 0 0
1 68 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 69 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 4 no 100.0 99.8 29.330 29.387 0.057 27 9 no 0.197 0 0
1 71 GLY QA 11 no 100.0 97.0 1.536 1.584 0.048 16 11 no 0.197 0 0
1 72 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 GLN QG 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 78 TYR QB 48 no 100.0 100.0 1.238 1.238 0.000 4 0 no 0.000 0 0
1 80 VAL QG 1 no 100.0 100.0 19.540 19.542 0.002 32 11 no 0.059 0 0
1 81 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 83 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 86 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 86 LYS QE 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.009 0 0
1 86 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 12 no 0.0 0.0 0.000 0.000 0.000 16 12 no 0.046 0 0
1 88 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 LEU QB 24 no 100.0 100.0 2.049 2.049 0.000 9 2 no 0.031 0 0
1 91 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 92 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 30 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.128 0 0
1 94 ILE QG 14 no 100.0 100.0 0.786 0.786 0.000 13 0 no 0.009 0 0
1 95 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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