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 |
|
|
445906 |
2kko   |
16368 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kko
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.064
_Stereo_assign_list.Total_e_high_states 132.235
_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 12 LEU QD 10 no 100.0 100.0 7.958 7.960 0.002 27 0 no 0.125 0 0
1 13 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QE 114 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.065 0 0
1 14 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 15 VAL QG 38 no 85.0 100.0 0.013 0.013 0.000 8 1 no 0.000 0 0
1 18 VAL QG 42 no 10.0 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0
1 20 LYS QG 49 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 22 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 LEU QD 16 no 70.0 99.5 0.555 0.558 0.003 18 5 no 0.113 0 0
1 25 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.077 0 0
1 27 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 12 no 100.0 99.9 4.289 4.293 0.005 22 5 no 0.154 0 0
1 30 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 2 no 100.0 100.0 9.579 9.580 0.001 36 6 no 0.073 0 0
1 33 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 LEU QD 26 no 90.0 100.0 2.837 2.837 0.000 12 2 no 0.007 0 0
1 37 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 6 no 100.0 100.0 7.387 7.387 0.000 29 3 no 0.028 0 0
1 42 GLU QG 62 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.052 0 0
1 50 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 32 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.052 0 0
1 58 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 4 no 100.0 100.0 7.606 7.606 0.000 33 4 no 0.028 0 0
1 62 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 62 LEU QD 18 no 85.0 99.9 1.084 1.085 0.001 16 3 no 0.108 0 0
1 65 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 67 LEU QD 22 no 90.0 99.5 2.248 2.258 0.011 13 2 no 0.255 0 0
1 68 VAL QG 8 no 100.0 100.0 5.346 5.347 0.001 29 5 no 0.097 0 0
1 69 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 72 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 77 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 14 no 100.0 100.0 8.158 8.159 0.001 20 4 no 0.069 0 0
1 88 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 30 no 90.0 100.0 3.007 3.008 0.001 10 2 no 0.087 0 0
1 90 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 34 no 50.0 100.0 1.115 1.116 0.000 9 0 no 0.036 0 0
1 93 VAL QG 28 no 55.0 99.9 1.501 1.503 0.001 11 2 no 0.075 0 0
1 94 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 95 VAL QG 20 no 100.0 100.0 3.849 3.849 0.000 14 0 no 0.000 0 0
1 96 VAL QG 41 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.100 0 0
1 98 ASP QB 36 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.101 0 0
1 99 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 24 no 60.0 99.2 0.337 0.340 0.003 12 0 no 0.127 0 0
2 12 LEU QD 9 no 100.0 100.0 6.506 6.508 0.002 27 0 no 0.088 0 0
2 13 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 GLN QE 113 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
2 14 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
2 15 VAL QG 37 no 80.0 99.5 0.034 0.034 0.000 8 1 no 0.048 0 0
2 18 VAL QG 40 no 10.0 97.7 0.007 0.008 0.000 7 0 no 0.059 0 0
2 20 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
2 22 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 22 LEU QD 15 no 60.0 99.9 0.364 0.364 0.000 18 5 no 0.054 0 0
2 25 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.082 0 0
2 27 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 LEU QD 11 no 100.0 100.0 4.012 4.013 0.002 22 5 no 0.082 0 0
2 30 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 LEU QD 1 no 100.0 100.0 8.731 8.733 0.001 36 6 no 0.075 0 0
2 33 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 34 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 34 LEU QD 25 no 90.0 100.0 2.917 2.917 0.000 12 2 no 0.043 0 0
2 37 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 VAL QG 5 no 100.0 100.0 7.174 7.174 0.000 29 3 no 0.041 0 0
2 42 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.073 0 0
2 50 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.073 0 0
2 58 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
2 59 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 LEU QD 3 no 100.0 100.0 7.648 7.648 0.000 33 4 no 0.041 0 0
2 62 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 62 LEU QD 17 no 100.0 100.0 1.116 1.116 0.000 16 3 no 0.005 0 0
2 65 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
2 67 LEU QD 21 no 90.0 99.6 2.158 2.166 0.008 13 2 no 0.281 0 0
2 68 VAL QG 7 no 100.0 100.0 5.334 5.334 0.001 29 5 no 0.115 0 0
2 69 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 69 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
2 72 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 76 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 ARG QG 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.184 0 0
2 77 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
2 77 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 86 VAL QG 13 no 100.0 100.0 9.000 9.000 0.000 20 4 no 0.059 0 0
2 88 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 88 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 89 LEU QD 29 no 90.0 99.9 1.443 1.444 0.001 10 2 no 0.116 0 0
2 90 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 92 LEU QD 33 no 85.0 100.0 1.922 1.922 0.000 9 0 no 0.037 0 0
2 93 VAL QG 27 no 85.0 99.9 1.983 1.984 0.001 11 2 no 0.073 0 0
2 94 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
2 95 VAL QG 19 no 100.0 100.0 4.120 4.120 0.000 14 0 no 0.000 0 0
2 96 VAL QG 39 no 100.0 1.8 0.000 0.000 0.000 7 0 no 0.073 0 0
2 98 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
2 99 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 99 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 101 LEU QD 23 no 85.0 99.5 0.826 0.831 0.004 12 0 no 0.211 0 0
stop_
save_
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