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 |
|
|
563150 |
2lu3   |
18507 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lu3
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 0.058
_Stereo_assign_list.Total_e_high_states 310.150
_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 5 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 13 PRO QB 101 no 100.0 100.0 1.019 1.019 0.000 3 0 no 0.000 0 0
1 13 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QB 79 no 100.0 100.0 1.050 1.050 0.000 5 0 no 0.041 0 0
1 15 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 16 GLN QB 90 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.201 0 0
1 18 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.039 0 0
1 19 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PRO QD 30 no 100.0 99.9 0.873 0.874 0.001 13 5 no 0.121 0 0
1 21 VAL QG 100 no 100.0 100.0 3.364 3.364 0.000 3 0 no 0.000 0 0
1 22 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 24 TRP QB 38 no 100.0 100.0 0.941 0.941 0.000 12 3 no 0.000 0 0
1 25 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 27 GLY QA 99 no 100.0 100.0 0.314 0.314 0.000 3 0 no 0.000 0 0
1 28 GLY QA 46 no 100.0 100.0 2.126 2.126 0.000 10 2 no 0.008 0 0
1 29 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 29 LYS QG 68 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.285 0 0
1 30 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 34 no 100.0 100.0 3.642 3.642 0.000 12 0 no 0.000 0 0
1 31 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 28 12 no 0.106 0 0
1 32 PHE QB 26 no 100.0 100.0 0.719 0.719 0.000 15 7 no 0.000 0 0
1 33 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.056 0 0
1 35 GLY QA 14 no 100.0 100.0 0.309 0.309 0.000 18 5 no 0.000 0 0
1 36 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 ASN QB 50 no 100.0 100.0 0.886 0.886 0.000 9 0 no 0.000 0 0
1 38 ASN QD 9 no 100.0 100.0 3.552 3.552 0.000 26 6 no 0.010 0 0
1 39 ASN QB 27 no 100.0 100.0 0.994 0.994 0.000 14 4 no 0.002 0 0
1 39 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 TRP QB 78 no 100.0 100.0 0.926 0.926 0.000 5 0 no 0.000 0 0
1 43 LYS QB 40 no 100.0 100.0 2.487 2.487 0.000 11 3 no 0.011 0 0
1 43 LYS QE 33 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.204 0 0
1 43 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ILE QG 31 no 100.0 100.0 6.289 6.291 0.002 13 6 no 0.054 0 0
1 45 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 PRO QG 96 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.054 0 0
1 46 LEU QB 24 no 100.0 100.0 1.821 1.822 0.001 15 6 no 0.099 0 0
1 46 LEU QD 3 no 100.0 100.0 36.365 36.365 0.000 43 13 no 0.046 0 0
1 47 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 65 no 100.0 100.0 1.032 1.032 0.000 6 0 no 0.016 0 0
1 48 LYS QE 114 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.108 0 0
1 48 LYS QG 22 no 100.0 99.9 2.081 2.082 0.001 15 2 no 0.121 0 0
1 51 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 51 ASN QD 57 no 100.0 100.0 0.275 0.275 0.000 8 4 no 0.001 0 0
1 52 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 53 PHE QB 13 no 100.0 100.0 2.105 2.105 0.000 20 9 no 0.025 0 0
1 56 ILE QG 77 no 100.0 100.0 0.729 0.729 0.000 5 0 no 0.000 0 0
1 57 LEU QB 20 no 100.0 100.0 1.583 1.583 0.000 16 7 no 0.012 0 0
1 57 LEU QD 6 no 100.0 99.9 3.134 3.136 0.002 32 7 no 0.048 0 0
1 59 LEU QB 42 no 50.0 100.0 0.002 0.002 0.000 11 8 no 0.000 0 0
1 59 LEU QD 1 no 100.0 100.0 26.492 26.492 0.000 54 19 no 0.020 0 0
1 60 PRO QB 84 no 100.0 100.0 0.388 0.388 0.000 4 0 no 0.012 0 0
1 60 PRO QD 52 no 100.0 100.0 0.678 0.678 0.000 9 5 no 0.000 0 0
1 60 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.081 0 0
1 62 GLY QA 44 no 100.0 99.9 0.585 0.586 0.001 10 2 no 0.081 0 0
1 63 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 64 HIS QB 49 no 100.0 100.0 1.115 1.115 0.000 9 0 no 0.000 0 0
1 65 GLN QB 11 no 100.0 99.9 2.080 2.081 0.002 21 7 no 0.099 0 0
1 65 GLN QE 60 no 100.0 99.7 0.875 0.877 0.002 7 3 no 0.164 0 0
1 65 GLN QG 18 no 100.0 100.0 0.703 0.703 0.000 16 5 no 0.015 0 0
1 66 TYR QB 36 no 100.0 100.0 2.370 2.370 0.000 12 2 no 0.010 0 0
1 67 LYS QD 21 no 100.0 100.0 1.591 1.591 0.000 15 1 no 0.016 0 0
1 67 LYS QE 12 no 100.0 100.0 1.998 1.998 0.000 20 8 no 0.017 0 0
1 67 LYS QG 19 no 100.0 100.0 2.036 2.036 0.000 16 7 no 0.000 0 0
1 68 PHE QB 29 no 100.0 100.0 3.746 3.746 0.000 14 5 no 0.003 0 0
1 69 PHE QB 35 no 100.0 100.0 1.590 1.590 0.000 12 2 no 0.000 0 0
1 70 VAL QG 2 no 100.0 100.0 43.242 43.242 0.001 43 13 no 0.106 0 0
1 71 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 72 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QB 51 no 100.0 100.0 1.694 1.694 0.000 9 4 no 0.003 0 0
1 73 GLN QE 61 no 100.0 100.0 0.551 0.551 0.000 7 5 no 0.003 0 0
1 73 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 TRP QB 41 no 100.0 100.0 0.138 0.138 0.000 11 4 no 0.000 0 0
1 75 VAL QG 4 no 100.0 100.0 36.130 36.131 0.000 38 11 no 0.020 0 0
1 76 HIS QB 16 no 100.0 100.0 1.793 1.793 0.000 17 6 no 0.000 0 0
1 77 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 PRO QB 82 no 100.0 99.5 1.578 1.587 0.009 4 0 no 0.111 0 0
1 78 PRO QD 63 no 100.0 100.0 0.301 0.301 0.000 6 0 no 0.023 0 0
1 78 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 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 GLU QB 48 no 100.0 100.0 1.579 1.579 0.000 10 4 no 0.000 0 0
1 80 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 81 PRO QB 94 no 100.0 100.0 1.706 1.707 0.000 4 1 no 0.077 0 0
1 82 VAL QG 7 no 100.0 100.0 16.403 16.403 0.000 28 7 no 0.033 0 0
1 83 VAL QG 25 no 100.0 100.0 30.063 30.064 0.000 15 7 no 0.024 0 0
1 85 SER QB 74 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.056 0 0
1 87 LEU QB 47 no 100.0 100.0 0.080 0.080 0.000 10 4 no 0.000 0 0
1 87 LEU QD 23 no 100.0 100.0 0.611 0.611 0.000 15 4 no 0.027 0 0
1 88 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 90 ILE QG 32 no 100.0 100.0 3.048 3.048 0.000 12 0 no 0.042 0 0
1 91 ASN QB 28 no 100.0 100.0 3.224 3.224 0.000 14 5 no 0.018 0 0
1 91 ASN QD 17 no 100.0 100.0 5.880 5.880 0.001 17 9 no 0.056 0 0
1 92 ASN QB 39 no 100.0 100.0 0.030 0.030 0.000 11 1 no 0.000 0 0
1 92 ASN QD 10 no 100.0 100.0 1.894 1.894 0.000 24 9 no 0.006 0 0
1 93 LEU QB 15 no 100.0 100.0 1.576 1.576 0.001 18 7 no 0.042 0 0
1 93 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 94 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 95 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.070 0 0
1 96 VAL QG 5 no 100.0 100.0 33.456 33.457 0.001 35 10 no 0.066 0 0
1 97 LYS QB 43 no 85.0 93.6 0.062 0.066 0.004 10 0 no 0.216 0 0
1 98 LYS QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 100 ASP QB 103 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 101 PHE QB 76 no 60.0 98.0 0.189 0.193 0.004 5 0 no 0.154 0 0
1 102 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 104 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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