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 |
|
|
579577 |
2mm2   |
19841 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 0.132
_Stereo_assign_list.Total_e_high_states 36.334
_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 1 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 2 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 5 ASN QB 9 no 90.0 0.0 0.000 0.006 0.006 14 8 no 0.094 0 0
1 5 ASN QD 3 no 100.0 100.0 1.384 1.384 0.000 22 8 no 0.008 0 0
1 6 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.050 0 0
1 7 LEU QD 15 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.099 0 0
1 8 ASN QB 32 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.172 0 0
1 8 ASN QD 7 no 100.0 99.4 0.639 0.643 0.004 14 2 no 0.274 0 0
1 9 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 10 ASN QB 30 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.180 0 0
1 11 GLU QB 29 no 100.0 99.3 0.124 0.125 0.001 6 0 no 0.046 0 0
1 11 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 VAL QG 18 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 14 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 GLY QA 26 no 0.0 0.0 0.000 0.012 0.012 8 6 no 0.141 0 0
1 18 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 19 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 22 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 10 no 95.0 0.0 0.000 0.002 0.002 12 4 no 0.075 0 0
1 25 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 25 LEU QD 4 no 100.0 99.8 9.212 9.235 0.022 19 6 no 0.227 0 0
1 26 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 17 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.130 0 0
1 28 ARG QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 28 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 29 VAL QG 13 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.202 0 0
1 32 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 33 HIS QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 34 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.086 0 0
1 35 TYR QB 19 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.102 0 0
1 36 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.070 0 0
1 37 ILE QG 27 no 100.0 100.0 0.513 0.513 0.000 7 0 no 0.000 0 0
1 38 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 38 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 38 ARG QG 38 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.183 0 0
1 41 VAL QG 48 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.109 0 0
1 44 GLY QA 62 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.242 0 0
1 45 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.047 0 0
1 45 LEU QD 16 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.088 0 0
1 46 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 47 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.037 0 0
1 47 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.039 0 0
1 48 ASN QB 5 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.124 0 0
1 49 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 51 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 51 GLN QG 22 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 52 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.131 0 0
1 55 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QB 42 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.079 0 0
1 57 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 58 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 6 no 100.0 99.9 0.909 0.910 0.001 15 4 no 0.047 0 0
1 59 LEU QD 1 no 100.0 100.0 23.421 23.426 0.005 30 8 no 0.085 0 0
1 61 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 63 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 64 ARG QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 64 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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