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 |
|
|
535064 |
2lmr   |
18134 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.197
_Stereo_assign_list.Total_e_high_states 75.120
_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 28 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 84 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 30 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 31 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 32 VAL QG 1 no 100.0 100.0 7.292 7.293 0.000 39 15 no 0.048 0 0
1 33 GLY QA 27 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.072 0 0
1 34 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 42 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 35 TRP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 36 LEU QB 10 no 100.0 99.9 3.608 3.610 0.002 18 4 no 0.089 0 0
1 36 LEU QD 2 no 100.0 100.0 16.091 16.094 0.003 38 12 no 0.061 0 0
1 37 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 41 LEU QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 41 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.005 0 0
1 42 GLN QB 38 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.128 0 0
1 42 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.147 0 0
1 43 GLN QE 48 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.041 0 0
1 43 GLN QG 68 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.041 0 0
1 44 TYR QB 44 no 100.0 0.0 0.000 0.011 0.011 6 2 no 0.119 0 0
1 45 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 48 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.004 0 0
1 48 LEU QD 4 no 100.0 99.9 6.226 6.233 0.007 29 7 no 0.125 0 0
1 49 LEU QB 33 no 100.0 96.2 0.227 0.236 0.009 7 2 no 0.191 0 0
1 49 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.022 0 0
1 50 LEU QB 37 no 100.0 83.1 0.051 0.061 0.010 6 0 no 0.148 0 0
1 50 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 53 PHE QE 8 no 100.0 100.0 29.394 29.398 0.004 19 10 no 0.092 0 0
1 54 ASP QB 20 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.053 0 0
1 55 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 VAL QG 6 no 100.0 100.0 5.745 5.746 0.001 23 6 no 0.042 0 0
1 58 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.024 0 0
1 59 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 59 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 61 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 62 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 VAL QG 49 no 100.0 100.0 0.004 0.004 0.000 5 2 no 0.092 0 0
1 65 GLU QB 80 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.117 0 0
1 67 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 13 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.101 0 0
1 69 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.051 0 0
1 70 ARG QB 22 no 100.0 99.3 1.469 1.480 0.011 11 2 no 0.191 0 0
1 70 ARG QD 43 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.032 0 0
1 70 ARG QG 54 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.123 0 0
1 71 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ILE QG 35 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.126 0 0
1 73 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 74 ILE QG 18 no 100.0 100.0 0.142 0.142 0.000 13 0 no 0.000 0 0
1 76 ASP QB 19 no 100.0 88.6 0.149 0.168 0.019 12 4 no 0.105 0 0
1 77 PRO QD 52 no 100.0 100.0 0.705 0.705 0.000 4 0 no 0.000 0 0
1 77 PRO QG 85 no 100.0 100.0 0.303 0.303 0.000 1 0 no 0.000 0 0
1 78 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 HIS QB 9 no 100.0 94.3 0.312 0.331 0.019 18 4 no 0.140 0 0
1 80 ARG QB 23 no 100.0 96.0 0.543 0.565 0.022 10 0 no 0.142 0 0
1 80 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QG 75 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.202 0 0
1 81 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 82 LYS QB 12 no 100.0 96.7 0.156 0.161 0.005 16 2 no 0.088 0 0
1 82 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 83 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.011 0 0
1 84 LEU QB 29 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.044 0 0
1 84 LEU QD 3 no 100.0 98.8 1.100 1.113 0.013 37 4 no 0.128 0 0
1 85 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 85 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 16 no 100.0 99.7 0.616 0.618 0.002 15 8 no 0.053 0 0
1 90 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 91 PRO QD 28 no 100.0 100.0 0.791 0.791 0.000 8 4 no 0.000 0 0
1 92 LYS QD 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 92 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 94 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 96 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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