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 |
|
|
462138 |
2e6q   |
11221 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e6q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_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 0.442
_Stereo_assign_list.Total_e_high_states 204.582
_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 ARG QB 29 no 100.0 100.0 1.722 1.722 0.000 13 2 no 0.051 0 0
1 11 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.032 0 0
1 11 LEU QD 1 no 100.0 100.0 14.305 14.305 0.000 40 16 no 0.042 0 0
1 12 VAL QG 23 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.125 0 0
1 14 GLY QA 20 no 100.0 100.0 2.277 2.277 0.000 17 7 no 0.017 0 0
1 15 LEU QB 32 no 100.0 100.0 3.112 3.112 0.000 13 5 no 0.017 0 0
1 15 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.082 0 0
1 16 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 16 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 17 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 18 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.020 0 0
1 19 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 5 no 100.0 100.0 17.550 17.550 0.000 34 9 no 0.020 0 0
1 21 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 23 GLY QA 68 no 100.0 100.0 1.352 1.353 0.000 7 0 no 0.028 0 0
1 24 GLU QB 25 no 100.0 100.0 0.230 0.230 0.000 15 6 no 0.000 0 0
1 24 GLU QG 17 no 100.0 100.0 3.173 3.173 0.000 18 5 no 0.000 0 0
1 25 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 27 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.022 0 0
1 28 PHE QB 13 no 100.0 100.0 1.586 1.586 0.000 20 5 no 0.014 0 0
1 29 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 30 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.020 0 0
1 31 ASP QB 22 no 100.0 100.0 0.540 0.540 0.000 16 4 no 0.012 0 0
1 32 LEU QB 18 no 100.0 100.0 2.378 2.378 0.000 17 4 no 0.016 0 0
1 32 LEU QD 3 no 100.0 98.4 24.166 24.557 0.392 38 11 no 0.678 0 1
1 33 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 35 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 36 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 37 GLN QG 77 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 38 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 TRP QB 10 no 100.0 100.0 1.711 1.711 0.000 22 11 no 0.010 0 0
1 41 PHE QB 31 no 100.0 100.0 8.069 8.069 0.000 13 5 no 0.020 0 0
1 42 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 42 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 43 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 43 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 GLY QA 113 no 100.0 100.0 0.862 0.862 0.000 2 2 no 0.010 0 0
1 45 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 45 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 46 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 47 LEU QB 24 no 100.0 100.0 1.424 1.424 0.000 16 8 no 0.008 0 0
1 47 LEU QD 4 no 100.0 100.0 7.802 7.802 0.000 35 11 no 0.011 0 0
1 48 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 48 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 49 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PRO QD 83 no 100.0 100.0 0.694 0.694 0.000 5 0 no 0.014 0 0
1 52 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 55 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 GLU QB 64 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.176 0 0
1 58 PRO QB 114 no 100.0 100.0 0.306 0.306 0.000 1 0 no 0.000 0 0
1 58 PRO QD 63 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.176 0 0
1 61 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 62 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 62 ARG QG 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.167 0 0
1 63 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 64 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 64 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 65 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 66 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 67 GLN QB 71 no 100.0 100.0 1.813 1.813 0.000 6 0 no 0.014 0 0
1 67 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 67 GLN QG 103 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 68 LYS QB 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 69 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.037 0 0
1 70 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 LEU QD 11 no 100.0 100.0 5.040 5.041 0.001 21 4 no 0.058 0 0
1 71 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 72 HIS QB 16 no 100.0 100.0 0.293 0.293 0.000 18 4 no 0.000 0 0
1 73 ARG QG 47 no 100.0 100.0 2.096 2.096 0.000 10 2 no 0.039 0 0
1 74 LEU QB 15 no 100.0 100.0 2.403 2.403 0.000 20 9 no 0.038 0 0
1 74 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.010 0 0
1 75 ILE QG 30 no 100.0 100.0 0.366 0.366 0.000 13 4 no 0.022 0 0
1 76 LEU QB 40 no 100.0 100.0 0.805 0.805 0.000 11 6 no 0.000 0 0
1 76 LEU QD 21 no 100.0 100.0 12.405 12.405 0.000 17 8 no 0.005 0 0
1 77 HIS QB 46 no 100.0 100.0 2.888 2.888 0.000 10 2 no 0.014 0 0
1 79 VAL QG 7 no 100.0 100.0 22.294 22.294 0.000 28 6 no 0.026 0 0
1 80 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 80 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 GLN QG 55 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.163 0 0
1 83 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 84 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 87 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 LEU QD 9 no 100.0 100.0 2.548 2.548 0.000 22 3 no 0.017 0 0
1 88 VAL QG 6 no 100.0 100.0 16.000 16.001 0.000 29 3 no 0.025 0 0
1 89 GLY QA 14 no 100.0 100.0 2.435 2.435 0.000 20 6 no 0.011 0 0
1 90 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PHE QE 111 yes 95.0 94.1 0.368 0.391 0.023 2 2 no 0.678 0 1
1 91 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.055 0 0
1 92 CYS QB 12 no 100.0 100.0 1.202 1.202 0.000 21 9 no 0.010 0 0
1 93 PRO QB 69 no 100.0 100.0 1.596 1.596 0.000 6 0 no 0.018 0 0
1 93 PRO QD 19 no 100.0 100.0 1.930 1.930 0.000 17 5 no 0.077 0 0
1 93 PRO QG 98 no 100.0 100.0 0.718 0.718 0.000 3 0 no 0.010 0 0
1 94 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 VAL QG 2 no 100.0 100.0 33.265 33.266 0.001 38 11 no 0.048 0 0
1 97 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.009 0 0
1 98 SER QB 39 no 100.0 99.7 0.416 0.417 0.001 11 5 no 0.101 0 0
1 101 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 101 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 103 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 106 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 108 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 109 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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