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 |
|
|
446128 |
2kl8   |
16387 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kl8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 0.013
_Stereo_assign_list.Total_e_high_states 48.751
_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 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 1 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 2 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 2 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 3 MET QB 25 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.063 0 0
1 3 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 5 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PHE QB 13 no 100.0 100.0 0.385 0.385 0.000 15 4 no 0.000 0 0
1 8 ARG QB 16 no 100.0 99.3 0.001 0.001 0.000 13 2 no 0.090 0 0
1 8 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 8 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 10 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 108 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 12 LEU QB 21 no 100.0 100.0 1.042 1.042 0.000 12 6 no 0.000 0 0
1 12 LEU QD 24 no 100.0 100.0 0.461 0.461 0.000 10 4 no 0.000 0 0
1 13 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 16 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 18 no 100.0 100.0 0.074 0.074 0.000 13 4 no 0.000 0 0
1 17 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 19 LEU QB 12 no 100.0 100.0 0.049 0.049 0.000 15 4 no 0.000 0 0
1 19 LEU QD 7 no 100.0 100.0 0.845 0.845 0.000 28 11 no 0.000 0 0
1 20 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 LYS QD 17 no 100.0 99.5 0.085 0.086 0.000 13 3 no 0.079 0 0
1 20 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QG 34 no 100.0 100.0 0.021 0.021 0.000 8 1 no 0.000 0 0
1 21 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 21 GLU QG 78 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.162 0 0
1 22 MET QB 10 no 10.0 100.0 0.002 0.002 0.000 16 2 no 0.000 0 0
1 22 MET QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 20 no 100.0 100.0 0.114 0.114 0.000 12 1 no 0.000 0 0
1 24 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 25 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 27 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 4 no 100.0 100.0 4.765 4.765 0.000 28 6 no 0.045 0 0
1 35 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 37 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.035 0 0
1 37 LEU QD 8 no 100.0 100.0 3.682 3.683 0.001 23 8 no 0.054 0 0
1 38 ASP QB 31 no 80.0 100.0 0.139 0.139 0.000 8 0 no 0.000 0 0
1 39 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 26 no 100.0 100.0 2.724 2.724 0.000 10 5 no 0.053 0 0
1 42 LEU QD 2 no 100.0 100.0 8.057 8.057 0.000 41 15 no 0.024 0 0
1 43 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 45 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ILE QG 15 no 100.0 100.0 1.598 1.598 0.000 14 4 no 0.030 0 0
1 49 VAL QG 1 no 100.0 100.0 9.920 9.921 0.001 41 11 no 0.103 0 0
1 50 PRO QB 29 no 80.0 99.9 0.169 0.169 0.000 9 3 no 0.041 0 0
1 50 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QE 83 no 15.0 99.9 0.009 0.009 0.000 3 3 no 0.015 0 0
1 52 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 VAL QG 5 no 100.0 100.0 5.388 5.389 0.000 28 8 no 0.041 0 0
1 54 ARG QB 39 no 100.0 99.9 0.801 0.802 0.001 8 3 no 0.103 0 0
1 54 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.063 0 0
1 54 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 55 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QB 48 no 100.0 100.0 0.242 0.242 0.000 6 1 no 0.000 0 0
1 56 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 LEU QB 14 no 100.0 99.9 0.070 0.070 0.000 14 4 no 0.039 0 0
1 57 LEU QD 6 no 100.0 100.0 3.654 3.654 0.000 28 11 no 0.014 0 0
1 59 LYS QB 30 no 100.0 100.0 0.132 0.132 0.000 8 0 no 0.000 0 0
1 59 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 43 no 50.0 100.0 0.017 0.017 0.000 7 0 no 0.008 0 0
1 60 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 60 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 62 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 11 no 100.0 100.0 0.325 0.325 0.000 16 4 no 0.000 0 0
1 64 LEU QD 3 no 100.0 99.8 2.208 2.212 0.004 35 8 no 0.092 0 0
1 66 LYS QB 35 no 100.0 100.0 0.912 0.912 0.000 8 2 no 0.000 0 0
1 66 LYS QD 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PHE QB 19 no 100.0 100.0 0.028 0.028 0.000 12 0 no 0.000 0 0
1 69 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 9 no 100.0 99.9 0.821 0.821 0.001 21 0 no 0.051 0 0
1 74 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 78 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 79 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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