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 |
|
|
457587 |
2kvc   |
16774 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 93.320
_Stereo_assign_list.Total_e_high_states 395.744
_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 4 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 7 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 PHE QD 53 yes 100.0 100.0 6.694 6.694 0.000 5 0 no 0.000 0 0
1 7 PHE QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 2 no 100.0 100.0 19.929 19.929 0.000 26 7 no 0.016 0 0
1 14 TRP QB 6 no 100.0 100.0 1.275 1.275 0.000 16 4 no 0.005 0 0
1 15 LEU QB 25 no 100.0 100.0 0.220 0.220 0.000 8 2 no 0.000 0 0
1 15 LEU QD 26 no 100.0 100.0 7.119 7.119 0.000 8 3 no 0.013 0 0
1 16 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 18 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.033 0 0
1 19 TYR QB 46 no 93.3 95.6 0.828 0.865 0.038 6 2 no 0.000 0 0
1 19 TYR QD 15 yes 93.3 90.4 18.701 20.694 1.993 12 7 yes 3.039 7 8
1 19 TYR QE 8 yes 93.3 91.9 46.770 50.879 4.109 14 9 yes 4.148 9 10
1 20 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QG 80 no 100.0 100.0 0.740 0.740 0.000 3 0 no 0.000 0 0
1 21 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QG 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 23 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QD 19 no 100.0 46.4 0.808 1.739 0.931 10 4 no 0.000 0 0
1 24 PRO QG 20 no 100.0 59.2 2.474 4.180 1.707 10 5 no 0.013 0 0
1 25 PRO QD 71 no 100.0 100.0 0.918 0.918 0.000 4 0 no 0.004 0 0
1 27 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 28 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 29 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 29 PHE QD 29 no 60.0 35.1 0.027 0.078 0.051 8 4 no 0.342 0 0
1 29 PHE QE 50 no 86.7 91.9 0.023 0.025 0.002 6 4 no 0.332 0 0
1 31 VAL QG 5 no 100.0 83.5 35.124 42.041 6.917 17 5 yes 2.140 2 2
1 32 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QD 79 no 100.0 97.9 4.248 4.340 0.092 4 2 no 0.023 0 0
1 34 LEU QB 22 no 100.0 100.0 1.722 1.722 0.000 9 2 no 0.009 0 0
1 35 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 35 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 CYS QB 21 no 100.0 100.0 4.074 4.074 0.000 9 2 no 0.006 0 0
1 37 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 38 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.005 0 0
1 38 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 38 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 39 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 41 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 42 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 3 no 100.0 100.0 8.345 8.345 0.000 21 4 no 0.008 0 0
1 45 LYS QB 16 no 100.0 100.0 2.914 2.914 0.000 10 0 no 0.022 0 0
1 45 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0
1 49 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 50 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 50 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 51 LEU QB 9 no 100.0 100.0 3.066 3.066 0.000 13 6 no 0.016 0 0
1 51 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 MET QG 27 no 100.0 100.0 1.387 1.387 0.000 8 4 no 0.014 0 0
1 53 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 PHE QD 13 no 100.0 100.0 12.180 12.180 0.000 12 3 no 0.014 0 0
1 57 PHE QE 10 no 100.0 100.0 35.192 35.192 0.000 12 2 no 0.008 0 0
1 60 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 62 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 64 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 VAL QG 7 no 100.0 0.0 0.000 0.048 0.048 14 8 no 0.342 0 0
1 68 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PHE QD 17 no 60.0 33.9 10.590 31.247 20.658 10 4 yes 3.426 41 46
1 69 PHE QE 40 no 60.0 43.6 12.723 29.172 16.448 6 2 yes 3.652 27 32
1 72 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QB 12 no 100.0 100.0 1.960 1.960 0.000 12 3 no 0.011 0 0
1 74 PRO QD 76 no 0.0 0.0 0.000 5.760 5.760 4 2 no 0.000 0 0
1 74 PRO QG 11 no 100.0 29.8 6.337 21.265 14.928 12 3 yes 4.204 18 18
1 75 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 78 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 79 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 80 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 82 VAL QG 1 no 100.0 74.0 33.388 45.112 11.724 29 9 yes 2.290 3 3
1 83 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 83 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QD 4 no 100.0 73.1 21.462 29.374 7.912 18 9 yes 2.240 2 2
1 89 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 89 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QG 31 no 100.0 100.0 1.185 1.185 0.000 7 3 no 0.006 0 0
1 93 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 94 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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