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 |
|
|
617819 |
5l7m   |
34005 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l7m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.439
_Stereo_assign_list.Total_e_high_states 3.283
_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 3 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 6 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 9 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 10 LYS QB 76 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.191 0 0
1 11 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QD 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.130 0 0
1 12 ARG QG 74 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.207 0 0
1 13 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 16 VAL QG 19 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.135 0 0
1 17 ILE QG 6 no 90.0 80.8 0.087 0.108 0.021 12 0 no 0.254 0 0
1 18 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 20 VAL QG 14 no 100.0 0.0 0.000 0.033 0.033 8 4 no 0.229 0 0
1 21 VAL QG 18 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.145 0 0
1 22 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 23 LEU QD 25 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.124 0 0
1 24 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ILE QG 36 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.108 0 0
1 26 ILE QG 8 no 100.0 99.2 0.267 0.269 0.002 11 0 no 0.099 0 0
1 27 ASP QB 9 no 50.0 53.8 0.006 0.012 0.006 11 2 no 0.114 0 0
1 28 ARG QB 41 no 0.0 0.0 0.000 0.013 0.013 4 4 no 0.206 0 0
1 28 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 31 VAL QG 35 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.269 0 0
1 34 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 34 PRO QG 66 no 55.0 99.4 0.093 0.093 0.001 2 0 no 0.084 0 0
1 40 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 5 no 90.0 98.4 0.738 0.750 0.012 13 4 no 0.184 0 0
1 44 VAL QG 21 no 100.0 0.0 0.000 0.022 0.022 6 2 no 0.234 0 0
1 46 TRP QB 24 no 100.0 0.0 0.000 0.013 0.013 6 4 no 0.206 0 0
1 48 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 20 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.157 0 0
1 49 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 MET QG 33 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.180 0 0
1 50 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QD 60 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.138 0 0
1 50 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QD 11 no 70.0 99.6 0.380 0.381 0.002 8 0 no 0.102 0 0
1 51 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 3 no 45.0 66.2 0.063 0.096 0.032 13 2 no 0.234 0 0
1 53 ILE QG 32 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.152 0 0
1 54 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 10 no 0.0 0.0 0.000 0.011 0.011 8 0 no 0.152 0 0
1 56 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 57 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 57 PRO QG 42 no 80.0 97.8 0.110 0.112 0.002 3 1 no 0.147 0 0
1 58 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QG 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 60 LYS QD 53 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.186 0 0
1 61 TRP QB 40 no 100.0 0.0 0.000 0.007 0.007 4 4 no 0.196 0 0
1 62 LEU QB 12 no 100.0 0.0 0.000 0.012 0.012 8 2 no 0.178 0 0
1 62 LEU QD 1 no 100.0 94.2 0.872 0.925 0.054 30 12 no 0.209 0 0
1 63 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QG 52 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.166 0 0
1 65 LEU QB 4 no 95.0 67.4 0.037 0.055 0.018 13 4 no 0.234 0 0
1 65 LEU QD 7 no 5.0 0.0 0.000 0.018 0.018 12 4 no 0.177 0 0
1 66 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 LEU QD 2 no 100.0 96.5 0.192 0.199 0.007 17 7 no 0.110 0 0
1 67 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 67 ARG QD 28 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.174 0 0
1 67 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 68 HIS QB 13 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.124 0 0
1 70 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 73 SER QB 49 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.222 0 0
1 74 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0
1 74 LEU QD 22 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.131 0 0
1 76 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 78 PRO QD 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
1 79 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLN QG 46 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.243 0 0
1 81 PRO QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 81 PRO QD 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 82 VAL QG 44 no 0.0 0.0 0.000 0.023 0.023 2 0 no 0.213 0 0
1 85 ARG QG 43 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.196 0 0
stop_
save_
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