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 |
|
|
445671 |
2kkc   |
16361 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.018
_Stereo_assign_list.Total_e_high_states 142.075
_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 4 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 5 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0
1 8 VAL QG 31 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0
1 9 LYS QB 54 no 100.0 100.0 1.786 1.786 0.000 9 0 no 0.002 0 0
1 9 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 11 TYR QB 13 no 100.0 100.0 6.956 6.956 0.000 17 2 no 0.014 0 0
1 12 LEU QB 29 no 100.0 100.0 0.643 0.643 0.000 13 4 no 0.005 0 0
1 12 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 LEU QB 3 no 100.0 100.0 5.876 5.876 0.000 20 10 no 0.021 0 0
1 13 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.006 0 0
1 14 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.010 0 0
1 15 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 15 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 16 GLU QB 53 no 100.0 100.0 1.017 1.017 0.000 9 0 no 0.026 0 0
1 17 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QB 28 no 100.0 100.0 2.107 2.107 0.000 13 2 no 0.003 0 0
1 20 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 20 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 21 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 21 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 24 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PHE QB 75 no 100.0 100.0 1.123 1.123 0.000 5 2 no 0.000 0 0
1 26 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 27 PHE QB 44 no 100.0 100.0 1.417 1.417 0.000 10 0 no 0.063 0 0
1 28 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 29 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 68 no 100.0 100.0 0.551 0.551 0.000 6 2 no 0.000 0 0
1 32 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 PRO QD 22 no 100.0 100.0 0.548 0.548 0.000 15 6 no 0.038 0 0
1 33 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 34 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0
1 34 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 74 no 100.0 100.0 0.903 0.903 0.000 5 0 no 0.027 0 0
1 36 GLU QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 40 GLY QA 46 no 100.0 100.0 2.252 2.252 0.000 10 3 no 0.006 0 0
1 41 PRO QB 62 no 100.0 100.0 0.395 0.396 0.000 7 3 no 0.016 0 0
1 41 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 42 GLY QA 23 no 100.0 100.0 0.820 0.820 0.000 15 10 no 0.007 0 0
1 43 PRO QB 59 no 100.0 100.0 6.358 6.358 0.000 8 3 no 0.005 0 0
1 43 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 PRO QG 50 no 100.0 100.0 2.418 2.418 0.000 10 4 no 0.006 0 0
1 44 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 45 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 47 LEU QB 5 no 100.0 100.0 1.856 1.857 0.001 19 6 no 0.051 0 0
1 47 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.019 0 0
1 48 LEU QB 39 no 100.0 100.0 2.419 2.419 0.000 11 4 no 0.000 0 0
1 48 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 49 SER QB 45 no 100.0 99.8 1.496 1.498 0.003 10 2 no 0.063 0 0
1 50 ARG QB 55 no 100.0 99.9 1.814 1.815 0.001 9 2 no 0.052 0 0
1 50 ARG QG 49 no 100.0 100.0 1.275 1.275 0.000 10 4 no 0.012 0 0
1 51 VAL QG 1 no 100.0 100.0 21.810 21.811 0.000 33 4 no 0.015 0 0
1 53 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 54 LEU QB 11 no 100.0 100.0 1.953 1.953 0.000 18 6 no 0.001 0 0
1 54 LEU QD 2 no 100.0 100.0 16.948 16.949 0.002 32 10 no 0.058 0 0
1 56 PRO QB 95 no 100.0 100.0 2.330 2.330 0.000 3 0 no 0.000 0 0
1 58 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ARG QB 10 no 100.0 100.0 5.157 5.157 0.001 18 5 no 0.039 0 0
1 59 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QB 114 no 100.0 100.0 0.463 0.463 0.000 2 1 no 0.000 0 0
1 60 PRO QD 38 no 100.0 100.0 1.351 1.351 0.000 11 4 no 0.019 0 0
1 61 GLY QA 67 no 100.0 100.0 0.724 0.724 0.000 6 1 no 0.005 0 0
1 62 GLY QA 37 no 100.0 100.0 2.188 2.188 0.000 11 4 no 0.040 0 0
1 63 PHE QB 7 no 100.0 99.9 3.175 3.177 0.002 18 0 no 0.067 0 0
1 64 GLN QB 30 no 100.0 100.0 2.870 2.870 0.000 13 6 no 0.000 0 0
1 64 GLN QE 9 no 100.0 100.0 1.735 1.735 0.000 18 5 no 0.016 0 0
1 64 GLN QG 32 no 100.0 100.0 0.868 0.868 0.000 12 2 no 0.018 0 0
1 66 HIS QB 6 no 100.0 100.0 2.106 2.106 0.000 19 9 no 0.012 0 0
1 67 TYR QB 42 no 100.0 100.0 2.031 2.031 0.000 10 0 no 0.011 0 0
1 68 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.030 0 0
1 68 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 70 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLY QA 48 no 100.0 100.0 0.994 0.994 0.000 10 4 no 0.030 0 0
1 73 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 21 no 100.0 100.0 3.439 3.440 0.001 15 5 no 0.078 0 0
1 74 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.009 0 0
1 75 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 77 PHE QB 56 no 100.0 100.0 1.799 1.799 0.000 8 0 no 0.000 0 0
1 79 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 GLU QB 80 no 100.0 100.0 0.319 0.319 0.000 4 0 no 0.026 0 0
1 81 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 14 no 100.0 100.0 1.692 1.692 0.000 17 3 no 0.028 0 0
1 83 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 85 MET QB 20 no 100.0 99.8 2.536 2.541 0.005 15 0 no 0.084 0 0
1 88 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 TYR QB 73 no 100.0 100.0 2.877 2.877 0.000 5 0 no 0.017 0 0
1 90 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 91 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 92 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ILE QG 25 no 100.0 100.0 2.498 2.498 0.000 14 0 no 0.000 0 0
1 95 PHE QB 24 no 100.0 100.0 1.407 1.407 0.000 14 0 no 0.007 0 0
1 96 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.070 0 0
1 96 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.070 0 0
1 98 TYR QB 12 no 100.0 100.0 1.730 1.730 0.000 18 8 no 0.010 0 0
1 100 LYS QB 17 no 100.0 99.9 1.419 1.420 0.001 16 8 no 0.056 0 0
1 100 LYS QD 36 no 100.0 100.0 1.811 1.811 0.000 12 6 no 0.007 0 0
1 100 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.013 0 0
1 100 LYS QG 8 no 100.0 100.0 4.333 4.333 0.000 18 3 no 0.019 0 0
1 102 LYS QB 16 no 100.0 100.0 2.304 2.304 0.000 16 5 no 0.040 0 0
1 102 LYS QG 4 no 100.0 100.0 3.158 3.158 0.000 19 4 no 0.007 0 0
stop_
save_
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