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 |
|
|
561587 |
2m5o   |
19068 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 0.061
_Stereo_assign_list.Total_e_high_states 249.592
_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 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 SER QB 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.205 0 0
1 14 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASP QB 104 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.098 0 0
1 18 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 VAL QG 8 no 100.0 100.0 12.265 12.268 0.003 46 13 no 0.117 0 0
1 20 VAL QG 5 no 100.0 99.9 24.584 24.600 0.016 54 9 no 0.251 0 0
1 22 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.030 0 0
1 23 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 24 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 24 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 24 LYS QE 22 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.017 0 0
1 24 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.015 0 0
1 25 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0
1 26 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 LEU QD 4 no 100.0 100.0 11.996 11.996 0.000 57 19 no 0.072 0 0
1 27 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 27 LEU QD 12 no 100.0 100.0 17.516 17.516 0.000 37 6 no 0.000 0 0
1 28 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 ARG QD 48 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.072 0 0
1 30 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.034 0 0
1 31 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 32 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 32 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 33 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 33 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 10 no 100.0 100.0 11.405 11.405 0.000 40 6 no 0.000 0 0
1 36 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 36 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 37 GLU QG 74 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.193 0 0
1 38 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 39 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 42 VAL QG 13 no 100.0 100.0 5.608 5.610 0.002 32 8 no 0.081 0 0
1 43 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.072 0 0
1 45 LYS QE 16 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.028 0 0
1 45 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.030 0 0
1 46 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 48 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 48 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 ASP QB 91 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0
1 50 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 VAL QG 1 no 100.0 100.0 39.555 39.555 0.000 60 9 no 0.054 0 0
1 53 GLN QB 82 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.070 0 0
1 53 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 14 14 no 0.008 0 0
1 53 GLN QG 58 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.124 0 0
1 54 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.050 0 0
1 54 LEU QD 9 no 100.0 100.0 15.686 15.690 0.004 40 6 no 0.110 0 0
1 55 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 55 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.024 0 0
1 56 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.008 0 0
1 56 LEU QD 3 no 100.0 100.0 15.118 15.120 0.002 58 13 no 0.133 0 0
1 57 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 57 GLN QE 72 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.156 0 0
1 58 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.082 0 0
1 63 CYS QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.042 0 0
1 68 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 70 LEU QD 14 no 100.0 100.0 11.775 11.779 0.004 30 7 no 0.135 0 0
1 71 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.008 0 0
1 72 ASN QB 19 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.092 0 0
1 72 ASN QD 81 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.202 0 0
1 73 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.024 0 0
1 75 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 76 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 76 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 77 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.056 0 0
1 78 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.047 0 0
1 78 LEU QD 11 no 100.0 100.0 12.264 12.265 0.001 40 8 no 0.071 0 0
1 79 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 79 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 79 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.040 0 0
1 80 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 82 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 83 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 84 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 VAL QG 2 no 100.0 100.0 14.452 14.454 0.002 59 20 no 0.071 0 0
1 86 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 87 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 88 VAL QG 7 no 100.0 100.0 29.019 29.021 0.001 47 12 no 0.085 0 0
1 89 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 89 GLU QG 42 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.125 0 0
1 90 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 GLN QE 18 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.027 0 0
1 91 VAL QG 6 no 100.0 100.0 28.288 28.293 0.005 51 14 no 0.135 0 0
1 92 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 92 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 94 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
stop_
save_
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