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 |
|
|
426188 |
2h3j   |
7181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h3j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.401
_Stereo_assign_list.Total_e_high_states 14.926
_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 4 LEU QB 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
1 4 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 74 no 40.0 92.4 0.031 0.034 0.003 3 0 no 0.124 0 0
1 7 SER QB 43 no 100.0 0.0 0.000 0.014 0.014 6 4 no 0.322 0 0
1 8 ARG QB 39 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.145 0 0
1 8 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QG 66 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.141 0 0
1 10 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 11 ARG QB 24 no 0.0 0.0 0.000 0.010 0.010 8 4 no 0.268 0 0
1 11 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLY QA 68 no 65.0 100.0 0.368 0.368 0.000 4 1 no 0.000 0 0
1 15 TYR QB 17 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.066 0 0
1 16 SER QB 85 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.194 0 0
1 19 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 42 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.110 0 0
1 23 TYR QB 3 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.186 0 0
1 24 ARG QB 23 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.229 0 0
1 24 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ARG QG 37 no 0.0 0.0 0.000 0.011 0.011 6 0 no 0.345 0 0
1 25 GLN QB 14 no 0.0 0.0 0.000 0.027 0.027 10 4 no 0.167 0 0
1 25 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 25 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 26 ARG QB 36 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.147 0 0
1 27 LEU QB 6 no 100.0 99.6 1.362 1.367 0.006 12 0 no 0.123 0 0
1 27 LEU QD 1 no 100.0 100.0 6.502 6.502 0.000 22 3 no 0.000 0 0
1 28 PHE QB 16 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.282 0 0
1 29 SER QB 63 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.133 0 0
1 30 MET QB 11 no 100.0 99.9 2.017 2.020 0.003 11 1 no 0.065 0 0
1 30 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 31 GLY QA 67 no 100.0 100.0 0.003 0.003 0.000 4 1 no 0.000 0 0
1 32 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LEU QB 41 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.125 0 0
1 33 LEU QD 7 no 85.0 99.7 0.140 0.140 0.000 12 1 no 0.051 0 0
1 34 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 38 LEU QB 61 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.153 0 0
1 38 LEU QD 10 no 15.0 100.0 0.007 0.007 0.000 11 0 no 0.000 0 0
1 39 ARG QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.179 0 0
1 39 ARG QG 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.126 0 0
1 40 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.058 0 0
1 41 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 42 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 43 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QB 90 no 100.0 100.0 0.113 0.113 0.000 1 0 no 0.000 0 0
1 46 LEU QB 58 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.196 0 0
1 46 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 GLY QA 57 no 100.0 0.0 0.000 0.041 0.041 4 0 no 0.303 0 0
1 48 ASP QB 81 no 70.0 58.6 0.073 0.124 0.051 2 0 no 0.788 0 4
1 49 PRO QB 80 no 70.0 86.3 0.113 0.131 0.018 2 0 no 0.262 0 0
1 50 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 51 GLN QB 22 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.138 0 0
1 51 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 GLN QG 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
1 52 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 55 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLN QB 78 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.167 0 0
1 58 SER QB 53 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.119 0 0
1 59 LEU QB 52 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.141 0 0
1 59 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 8 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.124 0 0
1 61 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
1 62 ARG QD 77 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.257 0 0
1 62 ARG QG 30 no 95.0 0.0 0.000 0.031 0.031 6 0 no 0.294 0 0
1 63 ARG QB 49 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.268 0 0
1 63 ARG QG 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 64 LYS QB 19 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.074 0 0
1 64 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 ASP QB 4 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.110 0 0
1 66 LEU QB 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0
1 66 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 44 no 100.0 100.0 0.476 0.476 0.000 5 0 no 0.022 0 0
1 68 LEU QD 2 no 100.0 100.0 0.752 0.752 0.000 15 0 no 0.000 0 0
1 69 LEU QB 18 no 100.0 100.0 0.858 0.858 0.000 8 3 no 0.040 0 0
1 69 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 12 no 100.0 100.0 1.706 1.706 0.000 11 2 no 0.000 0 0
1 71 LEU QD 5 no 20.0 100.0 0.005 0.005 0.000 13 5 no 0.000 0 0
1 72 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 73 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QB 27 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.144 0 0
1 74 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
stop_
save_
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