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 |
|
|
617447 |
5mrg   |
34081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mrg
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 0.145
_Stereo_assign_list.Total_e_high_states 157.194
_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 15 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 16 TYR QB 51 no 100.0 100.0 0.954 0.954 0.000 4 0 no 0.042 0 0
1 17 ILE QG 6 no 100.0 99.6 1.746 1.753 0.007 20 6 no 0.103 0 0
1 18 ARG QB 24 no 100.0 99.9 2.453 2.456 0.003 11 2 no 0.136 0 0
1 18 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 19 VAL QG 1 no 100.0 99.9 15.156 15.172 0.015 33 8 no 0.161 0 0
1 21 GLU QB 11 no 100.0 100.0 1.840 1.840 0.000 17 4 no 0.048 0 0
1 21 GLU QG 15 no 100.0 100.0 2.052 2.052 0.000 13 1 no 0.017 0 0
1 24 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QB 34 no 100.0 100.0 2.131 2.132 0.001 8 0 no 0.086 0 0
1 27 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 28 ILE QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 29 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 29 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 36 no 100.0 99.8 3.360 3.369 0.008 8 1 no 0.148 0 0
1 31 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 GLY QA 31 no 100.0 100.0 4.237 4.237 0.000 9 2 no 0.019 0 0
1 38 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.026 0 0
1 39 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LEU QB 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 40 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 41 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 4 no 100.0 100.0 31.681 31.686 0.005 22 3 no 0.066 0 0
1 46 GLN QB 22 no 100.0 99.5 2.569 2.582 0.013 11 0 no 0.331 0 0
1 46 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PHE QB 12 no 100.0 100.0 4.629 4.631 0.002 17 5 no 0.067 0 0
1 48 PRO QB 57 no 100.0 100.0 1.707 1.707 0.000 3 1 no 0.000 0 0
1 48 PRO QD 55 no 100.0 100.0 0.673 0.673 0.000 4 2 no 0.006 0 0
1 48 PRO QG 56 no 100.0 100.0 0.892 0.892 0.000 3 1 no 0.000 0 0
1 49 GLY QA 39 no 100.0 99.9 1.337 1.338 0.001 7 2 no 0.096 0 0
1 51 CYS QB 52 no 100.0 100.0 1.795 1.795 0.000 4 1 no 0.008 0 0
1 52 GLY QA 17 no 100.0 99.9 4.866 4.872 0.005 13 5 no 0.100 0 0
1 53 LEU QB 33 no 100.0 98.6 1.282 1.300 0.018 9 4 no 0.193 0 0
1 53 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ARG QB 14 no 100.0 99.9 0.827 0.827 0.001 15 5 no 0.061 0 0
1 54 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0
1 55 TYR QB 35 no 100.0 99.5 0.899 0.904 0.005 8 1 no 0.075 0 0
1 57 ASN QB 23 no 100.0 99.6 1.851 1.858 0.007 11 2 no 0.152 0 0
1 58 PRO QB 53 no 100.0 100.0 1.096 1.096 0.000 4 2 no 0.000 0 0
1 58 PRO QD 32 no 100.0 100.0 4.904 4.906 0.002 9 3 no 0.094 0 0
1 59 VAL QG 20 no 100.0 100.0 1.320 1.320 0.000 12 3 no 0.001 0 0
1 61 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 66 VAL QG 2 no 100.0 100.0 20.929 20.931 0.002 32 5 no 0.058 0 0
1 68 LEU QD 10 no 100.0 100.0 15.939 15.941 0.002 17 4 no 0.068 0 0
1 69 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 71 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 ILE QG 21 no 100.0 99.6 2.773 2.784 0.011 11 0 no 0.131 0 0
1 73 LEU QB 9 no 100.0 99.8 0.932 0.934 0.001 19 8 no 0.058 0 0
1 73 LEU QD 7 no 100.0 100.0 1.923 1.923 0.000 19 6 no 0.027 0 0
1 74 HIS QB 29 no 100.0 99.7 1.206 1.210 0.004 9 0 no 0.071 0 0
1 76 PRO QD 26 no 100.0 100.0 1.363 1.363 0.000 10 0 no 0.000 0 0
1 76 PRO QG 25 no 100.0 100.0 2.425 2.426 0.001 11 4 no 0.049 0 0
1 79 GLY QA 30 no 100.0 99.7 1.767 1.773 0.006 9 2 no 0.101 0 0
1 80 TRP QB 16 no 100.0 99.9 2.731 2.734 0.003 13 3 no 0.091 0 0
1 83 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 84 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 85 TYR QB 8 no 100.0 99.8 6.879 6.894 0.014 19 8 no 0.144 0 0
1 86 VAL QG 13 no 100.0 99.9 1.925 1.927 0.003 16 2 no 0.091 0 0
1 87 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 24 4 no 0.056 0 0
1 88 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 93 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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