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 |
|
|
447696 |
2kr1   |
16620 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kr1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 0.154
_Stereo_assign_list.Total_e_high_states 40.340
_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 20 LYS QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 25 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 9 no 100.0 99.8 2.069 2.072 0.004 19 5 no 0.145 0 0
1 27 LEU QD 2 no 100.0 99.9 8.560 8.569 0.010 38 15 no 0.206 0 0
1 28 ILE QG 12 no 100.0 100.0 2.103 2.104 0.001 17 4 no 0.082 0 0
1 29 GLU QB 26 no 70.0 99.9 0.853 0.854 0.001 10 1 no 0.157 0 0
1 30 ARG QB 17 no 85.0 98.8 0.565 0.572 0.007 16 8 no 0.206 0 0
1 30 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 ARG QG 22 no 65.0 99.3 1.735 1.748 0.013 12 2 no 0.238 0 0
1 31 TYR QB 6 no 100.0 99.7 2.551 2.558 0.007 20 7 no 0.145 0 0
1 32 TYR QB 21 no 100.0 100.0 0.332 0.332 0.000 12 0 no 0.000 0 0
1 34 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLN QE 34 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.110 0 0
1 34 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 35 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.078 0 0
1 37 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ASN QD 42 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.291 0 0
1 42 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 CYS QB 14 no 100.0 99.9 1.149 1.150 0.001 16 2 no 0.096 0 0
1 46 ASN QB 27 no 90.0 99.9 0.820 0.821 0.001 10 2 no 0.106 0 0
1 46 ASN QD 7 no 100.0 99.6 0.827 0.830 0.004 20 9 no 0.162 0 0
1 47 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 48 PHE QB 16 no 100.0 99.9 0.812 0.813 0.001 16 6 no 0.114 0 0
1 49 CYS QB 10 no 100.0 97.7 1.368 1.401 0.033 18 6 no 0.241 0 0
1 53 PRO QB 45 no 95.0 100.0 0.475 0.475 0.000 5 0 no 0.000 0 0
1 53 PRO QG 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 55 PHE QB 13 no 100.0 99.9 1.973 1.974 0.001 16 1 no 0.090 0 0
1 56 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.136 0 0
1 58 MET QB 31 no 100.0 100.0 3.672 3.674 0.002 9 0 no 0.106 0 0
1 58 MET QG 18 no 95.0 0.0 0.000 0.002 0.002 14 0 no 0.137 0 0
1 59 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.096 0 0
1 61 ASN QB 47 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.237 0 0
1 65 ILE QG 20 no 70.0 93.1 0.016 0.017 0.001 12 0 no 0.089 0 0
1 66 LYS QB 8 no 100.0 95.1 0.199 0.209 0.010 19 4 no 0.180 0 0
1 66 LYS QD 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 66 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 LEU QB 19 no 100.0 100.0 0.017 0.017 0.000 13 4 no 0.000 0 0
1 68 LEU QD 3 no 100.0 99.9 2.695 2.696 0.001 29 8 no 0.126 0 0
1 69 GLU QG 11 no 30.0 51.7 0.011 0.020 0.010 17 0 no 0.178 0 0
1 70 LEU QB 15 no 100.0 100.0 0.063 0.063 0.000 16 4 no 0.000 0 0
1 70 LEU QD 1 no 100.0 100.0 6.463 6.464 0.001 52 16 no 0.078 0 0
1 71 TYR QB 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 74 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 23 no 100.0 97.9 0.861 0.879 0.018 12 4 no 0.200 0 0
1 77 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0
1 77 LEU QD 4 no 100.0 0.0 0.000 0.003 0.003 26 14 no 0.118 0 0
1 78 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASP QB 44 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.152 0 0
1 80 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QD 43 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.152 0 0
1 82 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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