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 |
|
|
405309 |
1x5g   |
11121 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.922
_Stereo_assign_list.Total_e_high_states 415.814
_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 9 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 13 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 16 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 17 LEU QB 35 no 100.0 100.0 0.540 0.540 0.000 15 12 no 0.025 0 0
1 17 LEU QD 14 no 100.0 0.0 0.000 0.008 0.008 22 16 no 0.159 0 0
1 18 PRO QB 41 no 100.0 99.9 0.892 0.894 0.001 13 3 no 0.065 0 0
1 18 PRO QD 9 no 100.0 100.0 2.517 2.518 0.000 28 14 no 0.060 0 0
1 18 PRO QG 23 no 100.0 100.0 2.576 2.576 0.000 17 4 no 0.008 0 0
1 19 GLY QA 38 no 100.0 100.0 2.096 2.096 0.000 14 13 no 0.024 0 0
1 20 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 PRO QD 70 no 100.0 100.0 1.668 1.668 0.000 7 6 no 0.000 0 0
1 20 PRO QG 69 no 100.0 100.0 1.668 1.668 0.000 7 4 no 0.016 0 0
1 22 PRO QB 50 no 100.0 100.0 7.366 7.370 0.003 11 5 no 0.108 0 0
1 22 PRO QD 20 no 100.0 100.0 2.857 2.857 0.000 18 5 no 0.066 0 0
1 22 PRO QG 47 no 100.0 100.0 2.862 2.862 0.000 11 2 no 0.008 0 0
1 23 ASN QB 17 no 100.0 100.0 1.606 1.606 0.000 20 8 no 0.035 0 0
1 23 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 LEU QB 48 no 100.0 100.0 0.302 0.302 0.000 11 3 no 0.000 0 0
1 24 LEU QD 7 no 100.0 100.0 23.874 23.874 0.000 31 10 no 0.015 0 0
1 25 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QG 39 no 100.0 100.0 0.724 0.724 0.000 13 2 no 0.017 0 0
1 27 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 PRO QB 33 no 100.0 100.0 2.099 2.099 0.000 15 4 no 0.010 0 0
1 31 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 PRO QG 49 no 100.0 100.0 3.048 3.048 0.000 11 5 no 0.000 0 0
1 33 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.041 0 0
1 34 ILE QG 18 no 100.0 100.0 0.584 0.584 0.000 19 2 no 0.000 0 0
1 36 VAL QG 5 no 100.0 100.0 37.554 37.554 0.000 36 11 no 0.007 0 0
1 38 TRP QB 32 no 100.0 100.0 0.557 0.557 0.000 15 3 no 0.021 0 0
1 39 GLU QB 57 no 100.0 100.0 2.118 2.118 0.000 10 5 no 0.013 0 0
1 39 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 PRO QB 42 no 100.0 100.0 1.694 1.694 0.000 13 6 no 0.000 0 0
1 41 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 PRO QG 85 no 100.0 100.0 2.695 2.695 0.000 6 1 no 0.013 0 0
1 42 VAL QG 46 no 100.0 100.0 1.248 1.248 0.000 12 4 no 0.013 0 0
1 43 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.130 0 0
1 48 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 28 no 100.0 100.0 2.558 2.558 0.000 16 5 no 0.006 0 0
1 51 TYR QD 88 no 100.0 100.0 13.886 13.886 0.000 5 1 no 0.000 0 0
1 51 TYR QE 59 no 100.0 100.0 30.659 30.659 0.000 9 4 no 0.005 0 0
1 52 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 52 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 52 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 53 LEU QB 37 no 100.0 100.0 0.368 0.368 0.000 14 6 no 0.000 0 0
1 53 LEU QD 2 no 100.0 100.0 31.914 31.914 0.000 41 15 no 0.000 0 0
1 54 TYR QB 25 no 100.0 100.0 1.315 1.315 0.000 17 7 no 0.024 0 0
1 55 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 MET QB 54 no 100.0 99.9 1.244 1.246 0.002 10 2 no 0.055 0 0
1 56 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.010 0 0
1 57 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 58 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 LYS QG 40 no 100.0 100.0 1.055 1.055 0.000 13 3 no 0.011 0 0
1 61 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 62 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 63 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 63 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 64 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 65 ASP QB 22 no 100.0 100.0 1.534 1.534 0.000 17 4 no 0.018 0 0
1 66 VAL QG 16 no 100.0 100.0 4.515 4.515 0.000 20 2 no 0.015 0 0
1 67 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 4 no 100.0 100.0 25.039 25.039 0.000 36 9 no 0.009 0 0
1 70 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 72 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 73 TYR QB 21 no 100.0 100.0 3.077 3.077 0.000 18 9 no 0.006 0 0
1 75 ILE QG 19 no 100.0 100.0 1.512 1.512 0.000 18 4 no 0.010 0 0
1 76 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 78 LEU QB 26 no 100.0 100.0 2.457 2.457 0.000 16 4 no 0.000 0 0
1 78 LEU QD 3 no 100.0 100.0 25.012 25.012 0.000 38 9 no 0.000 0 0
1 79 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LYS QG 24 no 100.0 100.0 2.387 2.387 0.000 17 5 no 0.022 0 0
1 81 TYR QB 45 no 100.0 100.0 2.525 2.525 0.000 12 2 no 0.007 0 0
1 83 GLU QB 36 no 100.0 100.0 2.676 2.676 0.000 14 4 no 0.003 0 0
1 83 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 84 TYR QB 12 no 100.0 99.9 1.758 1.760 0.002 22 4 no 0.012 0 0
1 84 TYR QD 64 yes 85.0 82.2 17.969 21.870 3.901 8 2 yes 3.696 15 16
1 85 SER QB 10 no 100.0 100.0 5.489 5.489 0.000 27 7 no 0.029 0 0
1 86 PHE QB 11 no 100.0 100.0 5.100 5.100 0.000 24 10 no 0.010 0 0
1 87 ARG QB 58 no 100.0 100.0 2.728 2.728 0.000 9 0 no 0.005 0 0
1 87 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 88 VAL QG 1 no 100.0 100.0 39.161 39.161 0.000 44 15 no 0.015 0 0
1 89 VAL QG 6 no 100.0 100.0 29.359 29.359 0.000 32 8 no 0.018 0 0
1 91 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 92 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 93 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 HIS QB 53 no 100.0 100.0 1.363 1.363 0.000 10 2 no 0.008 0 0
1 95 GLY QA 34 no 100.0 100.0 2.666 2.666 0.000 15 10 no 0.004 0 0
1 96 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 96 PRO QD 67 no 100.0 100.0 1.010 1.010 0.000 8 4 no 0.004 0 0
1 96 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 97 GLY QA 13 no 100.0 100.0 3.048 3.048 0.000 22 15 no 0.018 0 0
1 98 VAL QG 30 no 100.0 100.0 16.385 16.385 0.000 16 9 no 0.004 0 0
1 99 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 101 PRO QB 89 no 100.0 100.0 0.464 0.464 0.000 4 0 no 0.021 0 0
1 101 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 VAL QG 8 no 100.0 100.0 10.228 10.228 0.000 30 1 no 0.027 0 0
1 106 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 106 ARG QG 31 no 100.0 100.0 1.629 1.629 0.000 15 0 no 0.005 0 0
1 108 LEU QB 29 no 100.0 100.0 2.167 2.167 0.000 16 6 no 0.000 0 0
1 108 LEU QD 15 no 100.0 100.0 14.491 14.491 0.000 21 6 no 0.000 0 0
1 109 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
stop_
save_
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