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 |
|
|
484218 |
2gut   |
7185 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gut
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 15
_Stereo_assign_list.Total_e_low_states 0.401
_Stereo_assign_list.Total_e_high_states 76.965
_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 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 GLU QB 63 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 8 ASP QB 49 no 100.0 100.0 0.426 0.426 0.000 4 3 no 0.004 0 0
1 9 TRP QB 20 no 100.0 97.0 0.065 0.067 0.002 9 0 no 0.072 0 0
1 10 ARG QB 9 no 100.0 98.7 0.004 0.004 0.000 12 4 no 0.145 0 0
1 10 ARG QG 14 no 60.0 100.0 0.469 0.469 0.000 11 4 no 0.033 0 0
1 11 SER QB 45 no 60.0 100.0 0.194 0.194 0.000 5 3 no 0.004 0 0
1 14 PHE QB 17 no 100.0 100.0 0.004 0.004 0.000 10 0 no 0.072 0 0
1 15 ARG QB 22 no 100.0 99.4 1.054 1.061 0.007 9 2 no 0.085 0 0
1 15 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 GLN QB 16 no 100.0 85.0 0.068 0.080 0.012 10 0 no 0.117 0 0
1 17 LYS QB 42 no 100.0 99.8 1.029 1.031 0.002 5 0 no 0.051 0 0
1 17 LYS QG 41 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.012 0 0
1 18 LEU QB 8 no 100.0 97.0 0.303 0.312 0.009 12 4 no 0.106 0 0
1 18 LEU QD 3 no 80.0 88.6 0.256 0.289 0.033 15 4 no 0.207 0 0
1 19 VAL QG 1 no 100.0 98.4 3.542 3.599 0.057 17 2 no 0.218 0 0
1 21 GLN QG 27 no 100.0 79.7 0.070 0.088 0.018 8 0 no 0.130 0 0
1 22 ILE QG 43 no 53.3 99.8 0.044 0.044 0.000 5 1 no 0.017 0 0
1 23 GLU QB 26 no 100.0 95.8 0.178 0.186 0.008 8 0 no 0.088 0 0
1 23 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 40 no 100.0 95.1 0.116 0.121 0.006 5 0 no 0.079 0 0
1 26 MET QB 21 no 100.0 100.0 0.950 0.951 0.000 9 2 no 0.041 0 0
1 26 MET QG 47 no 93.3 100.0 0.304 0.304 0.000 4 2 no 0.000 0 0
1 27 ARG QG 39 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.041 0 0
1 28 LYS QG 54 no 20.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 30 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 2 no 100.0 100.0 5.288 5.289 0.001 15 2 no 0.112 0 0
1 34 SER QB 66 no 40.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 LYS QB 36 no 100.0 98.7 1.931 1.957 0.026 6 3 no 0.276 0 0
1 35 LYS QG 53 no 60.0 100.0 0.211 0.211 0.000 3 0 no 0.000 0 0
1 36 SER QB 44 no 100.0 99.5 2.871 2.885 0.014 5 3 no 0.127 0 0
1 39 ASP QB 15 no 100.0 100.0 5.353 5.355 0.002 11 6 no 0.045 0 0
1 40 MET QB 23 no 100.0 99.4 1.525 1.535 0.010 9 5 no 0.126 0 0
1 40 MET QG 33 no 100.0 100.0 0.246 0.246 0.000 7 5 no 0.023 0 0
1 41 GLU QG 29 no 53.3 72.9 0.080 0.110 0.030 8 3 no 0.218 0 0
1 43 HIS QB 60 no 100.0 100.0 0.235 0.235 0.000 2 0 no 0.000 0 0
1 44 VAL QG 5 no 100.0 100.0 3.852 3.852 0.000 12 1 no 0.009 0 0
1 45 PHE QB 12 no 100.0 100.0 0.820 0.820 0.000 11 0 no 0.006 0 0
1 46 LEU QB 18 no 100.0 100.0 1.407 1.407 0.000 10 3 no 0.015 0 0
1 46 LEU QD 7 no 100.0 100.0 5.454 5.455 0.000 12 3 no 0.011 0 0
1 49 LYS QB 25 no 100.0 98.9 0.068 0.069 0.001 8 0 no 0.031 0 0
1 49 LYS QG 46 no 60.0 100.0 0.075 0.075 0.000 4 0 no 0.000 0 0
1 51 ARG QG 31 no 93.3 100.0 0.011 0.011 0.000 7 0 no 0.006 0 0
1 52 ASP QB 38 no 93.3 100.0 0.013 0.013 0.000 5 0 no 0.000 0 0
1 53 GLU QG 28 no 100.0 92.0 0.009 0.010 0.001 8 2 no 0.059 0 0
1 55 LEU QB 13 no 100.0 98.6 2.062 2.091 0.029 11 2 no 0.180 0 0
1 55 LEU QD 6 no 100.0 100.0 3.728 3.729 0.001 12 2 no 0.047 0 0
1 57 LEU QB 19 no 100.0 100.0 2.286 2.286 0.000 10 4 no 0.000 0 0
1 57 LEU QD 10 no 100.0 99.6 14.065 14.119 0.054 12 5 no 0.246 0 0
1 58 VAL QG 4 no 100.0 99.9 9.983 9.991 0.008 12 0 no 0.122 0 0
1 61 LEU QB 32 no 26.7 22.3 0.002 0.008 0.006 7 2 no 0.138 0 0
1 61 LEU QD 24 no 100.0 98.4 2.569 2.611 0.042 9 6 no 0.503 0 1
1 62 ILE QG 35 no 100.0 100.0 0.005 0.005 0.000 6 0 no 0.067 0 0
1 63 ILE QG 37 no 100.0 100.0 0.095 0.095 0.000 5 0 no 0.000 0 0
1 64 HIS QB 34 no 100.0 96.0 0.248 0.258 0.010 6 0 no 0.109 0 0
1 65 PHE QB 11 no 100.0 81.7 0.055 0.067 0.012 11 0 no 0.227 0 0
1 66 ARG QB 65 no 100.0 100.0 2.701 2.702 0.000 1 0 no 0.051 0 0
1 66 ARG QG 59 no 100.0 100.0 0.192 0.192 0.000 2 0 no 0.009 0 0
1 68 ILE QG 30 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.008 0 0
1 69 HIS QB 52 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.012 0 0
1 71 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 LYS QB 58 no 100.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0
1 72 LYS QG 57 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 73 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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