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 |
|
|
471748 |
2kz5   |
16998 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kz5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_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 0.014
_Stereo_assign_list.Total_e_high_states 82.519
_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 13 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QB 22 no 100.0 100.0 1.503 1.503 0.000 19 4 no 0.053 0 0
1 25 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 27 ARG QB 53 no 100.0 100.0 0.554 0.554 0.000 9 2 no 0.022 0 0
1 27 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QB 45 no 100.0 100.0 0.119 0.119 0.000 13 3 no 0.000 0 0
1 29 LEU QD 14 no 100.0 100.0 7.186 7.188 0.002 25 5 no 0.072 0 0
1 31 MET QB 29 no 90.0 100.0 0.110 0.110 0.000 17 7 no 0.000 0 0
1 31 MET QG 18 no 100.0 99.9 0.600 0.600 0.000 21 4 no 0.041 0 0
1 32 LYS QB 65 no 40.0 100.0 0.067 0.067 0.000 7 2 no 0.000 0 0
1 32 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ILE QG 33 no 75.0 100.0 0.050 0.050 0.000 16 5 no 0.000 0 0
1 34 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 21 no 5.0 99.5 0.002 0.003 0.000 19 2 no 0.014 0 0
1 34 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.061 0 0
1 35 PHE QB 28 no 75.0 100.0 0.140 0.140 0.000 18 13 no 0.001 0 0
1 36 PRO QB 44 no 100.0 100.0 0.192 0.193 0.000 13 3 no 0.023 0 0
1 36 PRO QD 36 no 100.0 100.0 1.199 1.199 0.000 16 8 no 0.000 0 0
1 36 PRO QG 25 no 100.0 100.0 2.395 2.395 0.000 18 7 no 0.000 0 0
1 38 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 39 LYS QD 17 no 100.0 100.0 4.705 4.705 0.000 22 16 no 0.023 0 0
1 39 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 LYS QG 13 no 60.0 100.0 0.468 0.468 0.000 26 13 no 0.000 0 0
1 40 ILE QG 10 no 100.0 100.0 0.643 0.643 0.000 28 4 no 0.026 0 0
1 41 VAL QG 4 no 100.0 100.0 4.208 4.210 0.002 52 20 no 0.096 0 0
1 42 ASN QB 48 no 90.0 100.0 0.043 0.043 0.000 11 5 no 0.000 0 0
1 42 ASN QD 20 no 100.0 58.6 0.001 0.001 0.000 20 10 no 0.096 0 0
1 43 LEU QB 9 no 100.0 100.0 0.528 0.528 0.000 29 16 no 0.013 0 0
1 43 LEU QD 6 no 100.0 100.0 5.436 5.436 0.000 51 29 no 0.047 0 0
1 44 PRO QB 54 no 95.0 100.0 1.443 1.443 0.000 9 3 no 0.027 0 0
1 44 PRO QD 16 no 100.0 100.0 1.233 1.233 0.000 22 12 no 0.021 0 0
1 44 PRO QG 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 45 VAL QG 11 no 100.0 100.0 2.406 2.406 0.000 28 11 no 0.021 0 0
1 46 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 ASP QB 27 no 0.0 0.0 0.000 0.000 0.000 18 12 no 0.015 0 0
1 48 PHE QB 30 no 10.0 100.0 0.006 0.006 0.000 17 8 no 0.000 0 0
1 49 ASN QB 37 no 100.0 100.0 1.200 1.200 0.000 15 6 no 0.031 0 0
1 49 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.021 0 0
1 50 GLU QB 46 no 100.0 100.0 0.525 0.525 0.000 13 4 no 0.000 0 0
1 50 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QB 24 no 50.0 100.0 0.059 0.059 0.000 18 6 no 0.000 0 0
1 51 LEU QD 2 no 100.0 100.0 8.631 8.631 0.000 64 32 no 0.042 0 0
1 52 LEU QB 26 no 95.0 100.0 0.494 0.494 0.000 18 10 no 0.000 0 0
1 52 LEU QD 7 no 100.0 100.0 6.312 6.312 0.000 47 21 no 0.011 0 0
1 54 ARG QB 23 no 100.0 99.8 0.413 0.414 0.001 19 5 no 0.070 0 0
1 54 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.042 0 0
1 54 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 TYR QB 15 no 90.0 100.0 0.046 0.046 0.000 23 8 no 0.000 0 0
1 56 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 62 no 50.0 100.0 0.137 0.137 0.000 8 2 no 0.030 0 0
1 56 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QB 19 no 100.0 99.6 0.747 0.750 0.003 21 10 no 0.102 0 0
1 57 LEU QD 1 no 100.0 100.0 9.905 9.906 0.001 64 30 no 0.070 0 0
1 59 GLU QB 64 no 100.0 100.0 0.907 0.907 0.000 7 0 no 0.000 0 0
1 59 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 60 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 12 no 15.0 99.7 0.006 0.006 0.000 27 13 no 0.019 0 0
1 61 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.007 0 0
1 61 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 62 LEU QB 35 no 100.0 100.0 0.858 0.858 0.000 16 7 no 0.000 0 0
1 62 LEU QD 8 no 100.0 100.0 2.113 2.114 0.000 34 14 no 0.063 0 0
1 64 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 64 LEU QD 5 no 100.0 100.0 10.242 10.242 0.000 52 21 no 0.041 0 0
1 65 VAL QG 3 no 100.0 100.0 3.971 3.972 0.001 56 18 no 0.070 0 0
1 66 ARG QB 51 no 55.0 100.0 0.047 0.047 0.000 10 2 no 0.000 0 0
1 66 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 67 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 ILE QG 31 no 85.0 100.0 0.195 0.195 0.000 16 2 no 0.004 0 0
1 69 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 69 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 69 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.071 0 0
1 70 ARG QB 70 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.129 0 0
1 70 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLY QA 41 no 30.0 100.0 0.118 0.118 0.000 14 7 no 0.000 0 0
1 73 LYS QB 38 no 95.0 99.9 0.258 0.258 0.000 14 4 no 0.051 0 0
1 73 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 73 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 74 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 75 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 81 TYR QB 55 no 70.0 100.0 0.082 0.082 0.000 8 0 no 0.026 0 0
1 82 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 86 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
stop_
save_
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