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 |
|
|
451340 |
2roh   |
11038 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2roh
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.206
_Stereo_assign_list.Total_e_high_states 65.614
_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 25 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PHE QD 80 no 100.0 100.0 0.278 0.278 0.000 2 0 no 0.021 0 0
1 26 GLY QA 79 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.483 0 0
1 27 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 32 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 82 no 100.0 100.0 1.365 1.365 0.000 1 0 no 0.068 0 0
1 33 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PHE QD 32 no 100.0 99.4 2.892 2.909 0.017 7 0 no 0.181 0 0
1 36 VAL QG 24 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.358 0 0
1 38 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 40 GLU QB 23 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.179 0 0
1 40 GLU QG 55 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.237 0 0
1 41 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 LEU QD 5 no 100.0 100.0 7.096 7.097 0.000 15 4 no 0.036 0 0
1 42 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.086 0 0
1 43 VAL QG 11 no 0.0 0.0 0.000 0.001 0.001 12 0 no 0.055 0 0
1 44 GLU QB 54 no 100.0 99.9 0.320 0.321 0.000 4 0 no 0.057 0 0
1 44 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 46 VAL QG 1 no 100.0 99.6 16.578 16.637 0.059 35 4 no 0.373 0 0
1 47 GLU QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 47 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 HIS QB 9 no 100.0 99.9 4.697 4.700 0.003 13 0 no 0.100 0 0
1 49 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 50 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 55 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 6 no 0.0 0.0 0.000 0.021 0.021 14 4 no 0.299 0 0
1 58 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 52 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.220 0 0
1 63 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 65 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 VAL QG 2 no 100.0 99.9 5.311 5.318 0.007 21 4 no 0.164 0 0
1 72 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 73 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 22 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.112 0 0
1 74 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASP QB 26 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.110 0 0
1 76 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QB 8 no 100.0 99.8 3.647 3.654 0.006 13 0 no 0.108 0 0
1 81 VAL QG 14 no 0.0 0.0 0.000 0.030 0.030 12 4 no 0.215 0 0
1 82 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 90 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 90 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 93 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 95 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 12 no 100.0 100.0 8.386 8.386 0.000 12 3 no 0.040 0 0
1 97 PRO QD 25 no 100.0 100.0 0.449 0.449 0.000 8 1 no 0.000 0 0
1 97 PRO QG 21 no 100.0 100.0 2.330 2.331 0.001 9 2 no 0.056 0 0
1 98 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.040 0 0
1 100 LEU QD 17 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.107 0 0
1 101 LEU QB 10 no 100.0 100.0 1.925 1.925 0.000 13 6 no 0.055 0 0
1 101 LEU QD 3 no 0.0 0.0 0.000 0.009 0.009 18 6 no 0.125 0 0
1 102 ASP QB 20 no 100.0 100.0 0.378 0.378 0.000 9 2 no 0.000 0 0
1 104 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 105 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 105 LEU QD 13 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.130 0 0
1 108 GLN QB 4 no 100.0 100.0 4.151 4.151 0.000 17 0 no 0.046 0 0
1 108 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 110 TYR QB 42 no 100.0 100.0 1.245 1.245 0.000 5 0 no 0.027 0 0
1 110 TYR QD 56 no 100.0 100.0 2.808 2.808 0.000 3 0 no 0.036 0 0
1 111 TRP QB 31 no 100.0 99.8 1.552 1.555 0.004 7 0 no 0.249 0 0
1 118 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ILE QG 33 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.262 0 0
stop_
save_
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