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 |
|
|
502171 |
2l9r   |
17484 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.076
_Stereo_assign_list.Total_e_high_states 96.864
_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 10 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QB 27 no 100.0 99.9 1.977 1.979 0.002 15 10 no 0.119 0 0
1 11 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 12 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 9 no 100.0 99.9 1.020 1.020 0.001 23 12 no 0.128 0 0
1 15 GLN QE 17 no 100.0 99.7 0.457 0.458 0.002 21 17 no 0.121 0 0
1 15 GLN QG 16 no 100.0 99.9 2.564 2.566 0.002 21 14 no 0.119 0 0
1 16 VAL QG 7 no 100.0 100.0 13.255 13.255 0.000 36 13 no 0.000 0 0
1 17 ILE QG 33 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.109 0 0
1 18 GLU QB 38 no 95.0 100.0 0.127 0.127 0.000 12 5 no 0.000 0 0
1 18 GLU QG 26 no 100.0 100.0 0.344 0.344 0.000 15 3 no 0.010 0 0
1 19 LEU QB 37 no 100.0 100.0 0.360 0.360 0.000 12 5 no 0.000 0 0
1 19 LEU QD 5 no 100.0 100.0 7.374 7.375 0.001 39 17 no 0.059 0 0
1 20 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 21 ARG QB 55 no 100.0 100.0 0.739 0.739 0.000 8 2 no 0.000 0 0
1 21 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 21 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 22 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 LYS QE 41 no 100.0 0.0 0.000 0.002 0.002 12 10 no 0.084 0 0
1 22 LYS QG 21 no 95.0 99.7 0.172 0.173 0.001 19 11 no 0.063 0 0
1 23 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.009 0 0
1 24 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 GLN QB 36 no 100.0 100.0 1.051 1.051 0.000 12 4 no 0.000 0 0
1 26 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 GLN QG 15 no 100.0 99.8 4.113 4.122 0.009 21 10 no 0.155 0 0
1 27 LYS QB 22 no 100.0 98.3 0.888 0.904 0.016 18 3 no 0.227 0 0
1 27 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 10 no 75.0 99.8 0.126 0.127 0.000 23 14 no 0.066 0 0
1 29 LEU QD 1 no 100.0 100.0 7.654 7.654 0.000 59 37 no 0.083 0 0
1 30 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 32 PRO QD 24 no 100.0 100.0 1.902 1.903 0.000 16 5 no 0.062 0 0
1 32 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 12 no 100.0 100.0 2.290 2.290 0.000 22 10 no 0.046 0 0
1 33 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 34 ARG QB 25 no 100.0 99.8 0.466 0.467 0.001 16 6 no 0.078 0 0
1 34 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 34 ARG QG 11 no 100.0 100.0 1.150 1.150 0.000 22 10 no 0.036 0 0
1 36 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 23 no 100.0 100.0 0.172 0.172 0.000 17 7 no 0.000 0 0
1 37 LEU QD 3 no 100.0 100.0 12.902 12.905 0.003 49 26 no 0.089 0 0
1 39 LYS QB 43 no 100.0 99.9 2.425 2.428 0.002 10 0 no 0.155 0 0
1 39 LYS QD 52 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.182 0 0
1 39 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 39 LYS QG 31 no 100.0 100.0 0.440 0.440 0.000 12 0 no 0.000 0 0
1 40 ASN QB 29 no 100.0 100.0 1.131 1.131 0.000 14 4 no 0.060 0 0
1 40 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LEU QB 8 no 100.0 99.8 0.612 0.613 0.001 25 16 no 0.121 0 0
1 41 LEU QD 2 no 100.0 100.0 7.515 7.516 0.000 50 27 no 0.069 0 0
1 42 LYS QB 30 no 100.0 100.0 2.221 2.222 0.000 14 10 no 0.057 0 0
1 42 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 LYS QG 76 no 0.0 0.0 0.000 0.023 0.023 4 0 no 0.231 0 0
1 43 LEU QB 20 no 45.0 99.7 0.025 0.025 0.000 19 11 no 0.036 0 0
1 43 LEU QD 4 no 100.0 100.0 2.601 2.601 0.000 46 33 no 0.027 0 0
1 45 GLU QB 54 no 95.0 100.0 0.030 0.030 0.000 8 1 no 0.000 0 0
1 45 GLU QG 18 no 100.0 100.0 0.484 0.484 0.000 20 5 no 0.046 0 0
1 47 GLN QB 13 no 100.0 99.9 0.085 0.085 0.000 22 13 no 0.036 0 0
1 47 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 47 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 48 VAL QG 6 no 100.0 100.0 14.946 14.946 0.000 38 15 no 0.000 0 0
1 49 LYS QB 14 no 100.0 99.9 2.806 2.808 0.002 21 3 no 0.111 0 0
1 49 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QE 96 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.208 0 0
1 49 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ILE QG 34 no 90.0 100.0 0.017 0.017 0.000 12 1 no 0.000 0 0
1 51 TRP QB 19 no 100.0 100.0 0.081 0.081 0.000 19 6 no 0.000 0 0
1 52 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASN QB 28 no 100.0 100.0 0.265 0.265 0.000 14 4 no 0.009 0 0
1 54 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 55 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 55 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QB 51 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.120 0 0
1 56 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 57 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 58 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
stop_
save_
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