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 |
|
|
593632 |
2my2   |
25442 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2my2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.557
_Stereo_assign_list.Total_e_high_states 12.109
_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 18 LEU QD 15 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.202 0 0
1 19 ASN QB 23 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.172 0 0
1 20 ARG QD 103 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.399 0 0
1 22 LEU QD 8 no 0.0 0.0 0.000 0.003 0.003 18 8 no 0.222 0 0
1 24 GLU QG 44 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.127 0 0
1 26 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 22 no 15.0 98.6 0.007 0.007 0.000 8 4 no 0.045 0 0
1 28 LEU QD 3 no 100.0 0.0 0.000 0.043 0.043 24 18 no 0.366 0 0
1 30 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 31 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 GLY QA 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.188 0 0
1 36 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 PRO QD 60 no 100.0 100.0 0.235 0.235 0.000 4 2 no 0.000 0 0
1 37 PRO QG 42 no 100.0 0.0 0.000 0.016 0.016 6 4 no 0.207 0 0
1 38 VAL QG 9 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.156 0 0
1 40 VAL QG 2 no 35.0 91.2 0.044 0.048 0.004 29 4 no 0.198 0 0
1 41 ILE QG 34 no 100.0 99.9 0.901 0.903 0.001 6 0 no 0.082 0 0
1 42 LEU QD 11 no 100.0 0.0 0.000 0.031 0.031 14 4 no 0.393 0 0
1 43 SER QB 33 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.107 0 0
1 46 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 57 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.244 0 0
1 50 GLU QG 56 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.278 0 0
1 51 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 97 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.214 0 0
1 54 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 57 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 30 16 no 0.000 0 0
1 58 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QD 55 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.254 0 0
1 58 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 62 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 4 no 100.0 97.1 3.850 3.965 0.115 21 0 no 0.497 0 0
1 69 VAL QG 6 no 100.0 0.0 0.000 0.009 0.009 18 2 no 0.176 0 0
1 72 LEU QD 5 no 100.0 0.0 0.000 0.049 0.049 20 4 no 0.437 0 0
1 73 ASN QB 12 no 100.0 99.5 2.610 2.622 0.012 13 2 no 0.262 0 0
1 76 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LYS QD 90 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.172 0 0
1 76 LYS QE 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.091 0 0
1 76 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ILE QG 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.121 0 0
1 80 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 ARG QD 21 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.227 0 0
1 82 LEU QD 14 no 5.0 0.0 0.000 0.017 0.017 10 0 no 0.368 0 0
1 83 LYS QB 26 no 100.0 100.0 1.657 1.657 0.001 7 0 no 0.086 0 0
1 83 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LYS QE 89 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.196 0 0
1 83 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASP QB 19 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.290 0 0
1 86 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QG 86 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.177 0 0
1 91 PRO QB 85 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.120 0 0
1 91 PRO QD 25 no 80.0 100.0 0.091 0.091 0.000 7 0 no 0.022 0 0
1 95 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 102 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 82 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.155 0 0
1 108 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 LYS QB 45 no 100.0 0.0 0.000 0.004 0.004 6 6 no 0.242 0 0
2 3 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 3 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 4 PRO QB 66 no 5.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
2 4 PRO QD 13 no 95.0 97.9 0.267 0.273 0.006 12 6 no 0.242 0 0
2 4 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 PRO QD 76 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.356 0 0
2 7 GLU QB 30 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
2 7 GLU QG 29 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.145 0 0
2 10 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
2 13 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
2 14 PRO QD 20 no 35.0 18.0 0.007 0.042 0.034 8 2 no 0.431 0 0
2 14 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 17 ARG QD 38 no 100.0 0.0 0.000 0.024 0.024 6 4 no 0.366 0 0
2 17 ARG QG 37 no 100.0 0.0 0.000 0.036 0.036 6 4 no 0.329 0 0
2 19 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 GLY QA 24 no 100.0 100.0 1.037 1.037 0.000 7 0 no 0.030 0 0
2 21 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
2 22 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 GLU QB 35 no 70.0 99.6 0.091 0.091 0.000 6 1 no 0.074 0 0
2 30 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 LYS QG 10 no 100.0 99.0 0.753 0.761 0.008 14 1 no 0.227 0 0
2 31 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
2 34 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 34 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 35 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 36 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 GLU QB 46 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.267 0 0
2 38 ILE QG 17 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.363 0 0
stop_
save_
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