NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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462279 |
2edf   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2edf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.030
_Stereo_assign_list.Total_e_high_states 391.187
_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 8 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ILE QG 12 no 100.0 100.0 2.605 2.605 0.000 23 6 no 0.029 0 0
1 13 LYS QB 31 no 100.0 100.0 2.550 2.550 0.000 16 6 no 0.032 0 0
1 13 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PRO QB 51 no 100.0 100.0 3.127 3.127 0.000 11 3 no 0.035 0 0
1 14 PRO QD 50 no 100.0 99.9 1.210 1.211 0.001 11 3 no 0.062 0 0
1 14 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 53 no 100.0 100.0 2.229 2.229 0.000 10 6 no 0.000 0 0
1 15 LEU QD 1 no 100.0 100.0 45.902 45.902 0.000 45 17 no 0.005 0 0
1 16 GLU QB 36 no 100.0 100.0 3.281 3.281 0.000 14 3 no 0.013 0 0
1 17 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 18 GLN QB 41 no 100.0 100.0 0.789 0.789 0.000 14 9 no 0.002 0 0
1 18 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 19 TRP QB 60 no 100.0 100.0 1.057 1.057 0.000 8 2 no 0.000 0 0
1 20 VAL QG 4 no 100.0 100.0 25.443 25.443 0.000 38 9 no 0.011 0 0
1 22 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QG 49 no 100.0 100.0 0.279 0.279 0.000 11 2 no 0.000 0 0
1 24 GLU QG 35 no 100.0 100.0 1.207 1.207 0.000 14 3 no 0.000 0 0
1 25 ASP QB 48 no 100.0 100.0 1.580 1.580 0.000 11 2 no 0.011 0 0
1 26 VAL QG 9 no 100.0 100.0 33.218 33.218 0.000 31 7 no 0.022 0 0
1 27 GLU QB 61 no 100.0 100.0 1.688 1.688 0.000 8 3 no 0.000 0 0
1 27 GLU QG 28 no 100.0 100.0 2.306 2.306 0.000 17 4 no 0.006 0 0
1 28 LEU QB 14 no 100.0 100.0 3.161 3.161 0.000 23 10 no 0.000 0 0
1 28 LEU QD 6 no 100.0 100.0 18.467 18.467 0.000 36 17 no 0.009 0 0
1 29 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 CYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 GLU QB 32 no 100.0 100.0 1.257 1.257 0.000 15 3 no 0.041 0 0
1 32 LEU QB 34 no 100.0 100.0 1.570 1.570 0.000 14 3 no 0.035 0 0
1 32 LEU QD 11 no 100.0 100.0 10.200 10.200 0.000 29 3 no 0.032 0 0
1 33 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 34 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 36 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 39 VAL QG 10 no 100.0 100.0 10.665 10.665 0.000 30 2 no 0.019 0 0
1 40 HIS QB 40 no 100.0 100.0 0.623 0.623 0.000 14 9 no 0.021 0 0
1 41 TRP QB 19 no 100.0 100.0 1.398 1.398 0.000 21 9 no 0.021 0 0
1 42 LEU QB 18 no 100.0 100.0 3.915 3.915 0.000 21 4 no 0.002 0 0
1 42 LEU QD 3 no 100.0 100.0 41.872 41.873 0.000 43 15 no 0.024 0 0
1 43 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 43 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 44 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 45 ARG QB 82 no 100.0 100.0 0.434 0.434 0.000 5 3 no 0.000 0 0
1 45 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.066 0 0
1 45 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 46 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ILE QG 21 no 100.0 100.0 1.739 1.739 0.000 20 6 no 0.026 0 0
1 49 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 50 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 51 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 53 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 53 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.064 0 0
1 53 LYS QG 25 no 100.0 100.0 1.984 1.984 0.000 19 6 no 0.007 0 0
1 54 TYR QB 24 no 100.0 100.0 0.696 0.696 0.000 19 4 no 0.000 0 0
1 55 ASP QB 42 no 100.0 100.0 0.861 0.861 0.000 13 3 no 0.002 0 0
1 56 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.011 0 0
1 57 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.020 0 0
1 58 CYS QB 72 no 95.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 59 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 60 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 62 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.042 0 0
1 64 MET QB 13 no 100.0 100.0 3.538 3.538 0.000 23 7 no 0.004 0 0
1 64 MET QG 17 no 100.0 100.0 2.838 2.838 0.000 21 2 no 0.010 0 0
1 65 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 LEU QD 2 no 100.0 100.0 29.467 29.467 0.000 43 14 no 0.015 0 0
1 66 VAL QG 7 no 100.0 100.0 48.596 48.596 0.000 34 16 no 0.008 0 0
1 67 ILE QG 27 no 100.0 100.0 0.889 0.889 0.000 17 2 no 0.000 0 0
1 68 ARG QB 55 no 100.0 100.0 0.956 0.956 0.000 9 0 no 0.011 0 0
1 68 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 68 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLY QA 70 no 100.0 100.0 1.928 1.928 0.000 6 0 no 0.000 0 0
1 71 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 72 LEU QB 66 no 100.0 100.0 1.213 1.213 0.000 7 6 no 0.000 0 0
1 72 LEU QD 16 no 100.0 100.0 11.973 11.973 0.000 22 6 no 0.013 0 0
1 73 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ASP QB 26 no 100.0 100.0 1.407 1.407 0.000 18 2 no 0.020 0 0
1 76 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 77 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 77 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 78 TYR QB 39 no 100.0 100.0 1.119 1.119 0.000 14 8 no 0.010 0 0
1 80 CYS QB 58 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.107 0 0
1 81 GLU QB 22 no 100.0 99.9 2.828 2.832 0.004 20 8 no 0.129 0 0
1 81 GLU QG 30 no 100.0 100.0 1.914 1.915 0.000 16 2 no 0.045 0 0
1 82 VAL QG 8 no 100.0 100.0 15.686 15.686 0.001 32 6 no 0.071 0 0
1 83 GLU QB 45 no 100.0 99.2 1.527 1.539 0.013 12 2 no 0.253 0 0
1 83 GLU QG 37 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.177 0 0
1 86 LYS QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 87 SER QB 20 no 100.0 100.0 1.001 1.001 0.000 20 3 no 0.009 0 0
1 90 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 91 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 91 LEU QD 5 no 100.0 100.0 32.523 32.523 0.000 38 13 no 0.003 0 0
1 92 HIS QB 23 no 100.0 100.0 2.442 2.442 0.000 19 3 no 0.000 0 0
1 93 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 94 GLU QB 56 no 100.0 100.0 1.999 1.999 0.000 8 0 no 0.001 0 0
1 95 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 99 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
stop_
save_
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