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 |
|
|
430267 |
2jny   |
15133 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jny
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.396
_Stereo_assign_list.Total_e_high_states 59.065
_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 2 SER QB 61 no 95.0 0.0 0.000 0.042 0.042 4 0 no 0.453 0 0
1 3 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 ASP QB 60 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.274 0 0
1 5 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QG 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 7 LEU QD 23 no 100.0 100.0 2.533 2.533 0.000 7 0 no 0.023 0 0
1 8 LEU QB 36 no 100.0 0.0 0.000 0.352 0.352 6 0 yes 1.105 1 12
1 8 LEU QD 17 no 85.0 88.7 0.383 0.432 0.049 9 2 no 0.527 0 1
1 9 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 42 no 100.0 100.0 1.300 1.300 0.000 5 0 no 0.000 0 0
1 11 LEU QB 15 no 100.0 98.6 1.134 1.150 0.016 10 4 no 0.189 0 0
1 11 LEU QD 11 no 100.0 96.8 0.391 0.404 0.013 12 4 no 0.473 0 0
1 13 CYS QB 12 no 100.0 0.0 0.000 0.230 0.230 12 6 yes 1.015 1 5
1 14 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 14 PRO QG 18 no 100.0 0.0 0.000 0.298 0.298 8 0 yes 1.335 3 4
1 15 LYS QB 16 no 0.0 0.0 0.000 0.295 0.295 10 6 no 0.592 0 1
1 16 ASP QB 58 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.159 0 0
1 17 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QD 77 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.107 0 0
1 17 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 LEU QB 21 no 100.0 100.0 1.631 1.631 0.000 8 4 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 5.079 5.079 0.000 31 13 no 0.014 0 0
1 21 ARG QG 57 no 100.0 0.0 0.000 0.068 0.068 4 0 no 0.863 0 2
1 22 TYR QB 27 no 100.0 81.0 0.209 0.258 0.049 7 4 no 0.527 0 1
1 23 LEU QB 40 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.118 0 0
1 23 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLU QB 34 no 95.0 94.1 1.249 1.328 0.078 6 0 no 0.815 0 3
1 24 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 25 SER QB 56 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.134 0 0
1 26 GLU QB 39 no 100.0 0.0 0.000 0.099 0.099 6 2 no 0.766 0 2
1 26 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 27 GLN QB 33 no 100.0 98.5 0.271 0.275 0.004 6 0 no 0.193 0 0
1 27 GLN QE 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 27 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 10 no 100.0 99.7 1.927 1.932 0.005 12 3 no 0.118 0 0
1 28 LEU QD 3 no 100.0 100.0 11.548 11.548 0.001 22 3 no 0.055 0 0
1 29 LEU QB 9 no 100.0 100.0 2.003 2.003 0.000 13 6 no 0.010 0 0
1 29 LEU QD 8 no 100.0 100.0 6.894 6.894 0.000 15 4 no 0.018 0 0
1 30 VAL QG 2 no 100.0 100.0 2.205 2.205 0.000 22 2 no 0.026 0 0
1 31 ASN QB 19 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.123 0 0
1 31 ASN QD 13 no 100.0 0.0 0.000 0.258 0.258 12 12 yes 1.178 2 6
1 32 GLU QB 54 no 100.0 0.0 0.000 0.059 0.059 4 0 no 0.555 0 4
1 32 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 33 ARG QB 32 no 100.0 99.3 0.478 0.481 0.003 6 0 no 0.256 0 0
1 33 ARG QG 52 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.236 0 0
1 34 LEU QB 14 no 100.0 96.2 1.941 2.018 0.077 11 5 no 0.658 0 3
1 34 LEU QD 4 no 100.0 99.9 2.950 2.953 0.003 20 7 no 0.253 0 0
1 36 LEU QB 26 no 100.0 100.0 0.912 0.912 0.000 7 1 no 0.000 0 0
1 36 LEU QD 25 no 100.0 100.0 0.198 0.198 0.000 7 1 no 0.000 0 0
1 38 TYR QB 20 no 0.0 0.0 0.000 0.010 0.010 8 4 no 0.191 0 0
1 39 ARG QB 51 no 100.0 0.0 0.000 0.168 0.168 4 0 no 0.591 0 3
1 39 ARG QG 50 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.312 0 0
1 40 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 41 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 43 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 38 no 100.0 0.0 0.000 0.013 0.013 6 2 no 0.473 0 0
1 46 VAL QG 5 no 100.0 100.0 10.172 10.172 0.000 18 4 no 0.024 0 0
1 47 LEU QB 24 no 100.0 100.0 0.711 0.711 0.000 7 1 no 0.000 0 0
1 47 LEU QD 7 no 100.0 100.0 0.552 0.552 0.000 17 6 no 0.014 0 0
1 48 LEU QB 6 no 100.0 0.0 0.000 0.044 0.044 18 8 no 0.442 0 0
1 48 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASP QB 69 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.226 0 0
1 51 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 51 GLU QG 41 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.375 0 0
1 54 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 PRO QB 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.166 0 0
1 57 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASN QB 45 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.303 0 0
1 59 ASN QB 44 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.442 0 0
1 59 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 60 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 61 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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