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 |
|
|
399826 |
1ufx   |
10066 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ufx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 0.006
_Stereo_assign_list.Total_e_high_states 447.777
_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 7 GLY QA 38 no 100.0 100.0 2.534 2.534 0.000 16 7 no 0.029 0 0
1 9 LEU QB 41 no 100.0 100.0 0.586 0.586 0.000 15 5 no 0.034 0 0
1 9 LEU QD 12 no 100.0 100.0 2.584 2.584 0.000 26 7 no 0.027 0 0
1 10 VAL QG 2 no 100.0 100.0 32.593 32.593 0.000 44 15 no 0.021 0 0
1 11 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 11 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 VAL QG 7 no 100.0 100.0 31.246 31.246 0.000 33 6 no 0.007 0 0
1 13 LYS QG 79 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 14 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 15 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 19 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.003 0 0
1 20 GLY QA 59 no 100.0 100.0 1.667 1.667 0.000 9 5 no 0.001 0 0
1 21 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 23 ILE QG 44 no 100.0 100.0 1.565 1.565 0.000 14 1 no 0.013 0 0
1 24 GLU QB 72 no 100.0 100.0 3.277 3.277 0.000 7 3 no 0.000 0 0
1 24 GLU QG 27 no 100.0 100.0 2.920 2.920 0.000 20 8 no 0.002 0 0
1 25 GLY QA 51 no 100.0 100.0 1.603 1.603 0.000 12 7 no 0.000 0 0
1 26 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 30 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 31 GLN QB 43 no 100.0 100.0 0.940 0.940 0.000 15 9 no 0.005 0 0
1 31 GLN QE 39 no 100.0 100.0 0.734 0.734 0.000 16 10 no 0.009 0 0
1 31 GLN QG 32 no 100.0 100.0 1.876 1.876 0.000 18 11 no 0.032 0 0
1 32 PRO QB 80 no 100.0 100.0 0.502 0.503 0.000 6 3 no 0.022 0 0
1 32 PRO QD 56 no 100.0 100.0 2.600 2.601 0.000 10 4 no 0.031 0 0
1 33 LEU QB 42 no 100.0 100.0 5.267 5.267 0.000 15 8 no 0.000 0 0
1 33 LEU QD 4 no 100.0 100.0 29.105 29.105 0.000 41 18 no 0.041 0 0
1 34 PRO QB 47 no 100.0 100.0 0.959 0.959 0.000 12 2 no 0.026 0 0
1 34 PRO QD 15 no 100.0 100.0 4.733 4.733 0.000 24 12 no 0.025 0 0
1 34 PRO QG 29 no 100.0 100.0 2.605 2.605 0.000 19 7 no 0.005 0 0
1 35 ARG QB 20 no 100.0 100.0 8.305 8.305 0.000 22 12 no 0.029 0 0
1 36 ILE QG 33 no 100.0 100.0 1.182 1.182 0.000 17 2 no 0.001 0 0
1 37 VAL QG 8 no 100.0 100.0 33.112 33.112 0.000 30 8 no 0.010 0 0
1 39 ILE QG 53 no 100.0 100.0 2.266 2.266 0.000 11 1 no 0.000 0 0
1 40 GLN QB 71 no 100.0 100.0 2.314 2.314 0.000 7 3 no 0.014 0 0
1 40 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 41 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 65 no 100.0 100.0 0.831 0.831 0.000 8 2 no 0.000 0 0
1 46 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 50 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 50 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 51 LEU QB 46 no 100.0 100.0 2.184 2.184 0.000 13 4 no 0.003 0 0
1 51 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.021 0 0
1 52 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 52 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 53 VAL QG 40 no 100.0 100.0 13.898 13.898 0.000 15 3 no 0.004 0 0
1 54 GLY QA 58 no 100.0 100.0 1.698 1.698 0.000 9 2 no 0.006 0 0
1 55 HIS QB 9 no 100.0 100.0 9.815 9.815 0.000 29 7 no 0.004 0 0
1 56 VAL QG 6 no 100.0 100.0 33.089 33.090 0.000 36 11 no 0.022 0 0
1 57 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QB 99 no 100.0 100.0 2.405 2.405 0.000 1 0 no 0.010 0 0
1 58 LEU QD 16 no 100.0 100.0 17.000 17.000 0.000 23 3 no 0.000 0 0
1 59 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.009 0 0
1 60 VAL QG 3 no 100.0 100.0 40.009 40.009 0.000 41 8 no 0.020 0 0
1 61 ASN QB 57 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.010 0 0
1 61 ASN QD 21 no 100.0 100.0 0.492 0.492 0.000 21 10 no 0.010 0 0
1 62 GLY QA 49 no 100.0 100.0 2.138 2.138 0.000 12 4 no 0.015 0 0
1 63 LEU QD 54 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 65 LEU QB 22 no 100.0 100.0 1.134 1.134 0.000 21 12 no 0.008 0 0
1 65 LEU QD 5 no 100.0 100.0 25.673 25.673 0.000 39 15 no 0.041 0 0
1 66 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 66 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 67 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QB 17 no 100.0 100.0 4.494 4.495 0.001 23 4 no 0.116 0 0
1 68 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.009 0 0
1 68 LYS QE 48 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.116 0 0
1 69 GLU QB 35 no 100.0 100.0 3.346 3.346 0.000 17 4 no 0.016 0 0
1 69 GLU QG 28 no 100.0 100.0 2.803 2.803 0.000 19 4 no 0.016 0 0
1 70 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 71 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 71 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 72 GLU QB 13 no 100.0 100.0 3.937 3.937 0.000 25 7 no 0.008 0 0
1 75 ARG QB 31 no 100.0 100.0 1.145 1.145 0.000 18 6 no 0.016 0 0
1 75 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.009 0 0
1 75 ARG QG 36 no 100.0 100.0 0.616 0.616 0.000 17 10 no 0.009 0 0
1 76 ILE QG 45 no 100.0 100.0 2.743 2.743 0.000 13 0 no 0.005 0 0
1 77 ILE QG 34 no 100.0 100.0 4.783 4.783 0.000 17 4 no 0.006 0 0
1 79 GLU QG 24 no 100.0 100.0 1.189 1.189 0.000 20 4 no 0.004 0 0
1 81 PHE QB 10 no 100.0 100.0 3.990 3.991 0.000 27 4 no 0.059 0 0
1 84 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 84 LYS QG 74 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 86 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QD 55 no 100.0 100.0 1.170 1.170 0.000 10 3 no 0.032 0 0
1 87 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 88 TYR QB 23 no 100.0 100.0 4.557 4.557 0.000 20 0 no 0.002 0 0
1 89 ILE QG 18 no 100.0 100.0 0.920 0.920 0.000 23 5 no 0.000 0 0
1 90 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0
1 91 PHE QB 19 no 100.0 100.0 7.514 7.514 0.000 23 10 no 0.025 0 0
1 92 LEU QB 30 no 100.0 100.0 3.715 3.715 0.000 18 5 no 0.029 0 0
1 92 LEU QD 11 no 100.0 100.0 36.829 36.830 0.000 27 8 no 0.045 0 0
1 93 VAL QG 1 no 100.0 100.0 36.580 36.580 0.000 49 11 no 0.008 0 0
1 95 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 96 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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