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 |
|
|
429679 |
2jmo   |
15074 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jmo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 62.346
_Stereo_assign_list.Total_e_high_states 246.684
_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 6 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 TYR QD 19 no 35.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 10 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TYR QD 34 yes 95.0 90.1 0.711 0.789 0.078 4 0 no 0.652 0 2
1 13 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 14 TYR QD 33 no 90.0 95.9 0.179 0.186 0.008 4 0 no 0.392 0 0
1 17 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 31 no 100.0 0.0 0.000 0.071 0.071 4 0 no 0.481 0 0
1 23 MET QB 16 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 23 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 4 no 0.0 0.0 0.000 1.238 1.238 14 2 yes 1.633 9 14
1 27 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 28 CYS QB 15 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.311 0 0
1 29 PRO QG 30 no 100.0 99.9 1.798 1.799 0.001 4 0 no 0.121 0 0
1 30 ARG QB 14 no 100.0 99.7 0.364 0.365 0.001 6 0 no 0.153 0 0
1 30 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 31 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 CYS QB 60 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.220 0 0
1 34 GLY QA 29 no 95.0 93.0 2.117 2.277 0.160 4 0 yes 1.288 1 4
1 37 LEU QD 3 no 95.0 56.5 1.525 2.701 1.176 16 5 yes 1.458 7 25
1 38 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 PRO QB 17 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.139 0 0
1 39 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 39 PRO QG 35 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.000 0 0
1 40 GLU QB 18 no 95.0 84.2 0.421 0.499 0.079 5 0 no 0.664 0 3
1 40 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QG 74 no 100.0 100.0 0.535 0.535 0.000 1 0 no 0.000 0 0
1 42 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 27 no 100.0 0.0 0.000 0.057 0.057 4 0 no 0.703 0 2
1 44 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 1 no 85.0 0.0 0.000 13.179 13.179 26 14 yes 3.580 24 34
1 48 CYS QB 9 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.228 0 0
1 49 GLU QB 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0
1 49 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 54 LEU QB 11 no 90.0 89.8 0.612 0.681 0.069 8 2 no 0.726 0 1
1 54 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 56 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QD 8 no 100.0 99.6 65.286 65.576 0.290 11 2 no 0.594 0 6
1 60 PHE QB 5 no 100.0 54.1 5.489 10.152 4.663 14 3 yes 3.161 12 12
1 60 PHE QD 2 no 100.0 99.8 82.736 82.881 0.144 25 11 no 0.394 0 0
1 61 CYS QB 7 no 100.0 28.9 1.879 6.506 4.627 11 2 no 0.497 0 0
1 62 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QD 13 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.164 0 0
1 62 ARG QG 50 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.322 0 0
1 63 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 12 no 100.0 100.0 3.979 3.980 0.002 6 0 no 0.102 0 0
1 66 GLU QB 21 no 80.0 63.5 1.023 1.612 0.589 4 0 yes 1.181 4 12
1 66 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 TYR QD 6 no 60.0 30.5 15.683 51.475 35.792 13 5 yes 3.683 140 156
1 70 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 43 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.124 0 0
1 72 GLU QB 42 no 100.0 0.0 0.000 0.059 0.059 2 0 no 0.730 0 2
1 72 GLU QG 10 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.211 0 0
1 73 CYS QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 74 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 77 PHE QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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