NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453657 |
2yt6   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yt6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.013
_Stereo_assign_list.Total_e_high_states 252.255
_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 18 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 TYR QB 78 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.111 0 0
1 20 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 77 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.111 0 0
1 20 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 23 LEU QD 41 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.065 0 0
1 25 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 15 no 100.0 100.0 19.058 19.058 0.000 18 5 no 0.001 0 0
1 29 ILE QG 67 no 100.0 100.0 2.069 2.069 0.000 7 0 no 0.003 0 0
1 30 PHE QB 31 no 100.0 100.0 7.799 7.799 0.000 14 3 no 0.014 0 0
1 31 VAL QG 4 no 100.0 100.0 34.898 34.899 0.001 32 6 no 0.034 0 0
1 33 LEU QB 46 no 100.0 100.0 0.577 0.577 0.000 11 2 no 0.011 0 0
1 33 LEU QD 6 no 100.0 100.0 17.714 17.714 0.000 25 5 no 0.013 0 0
1 34 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 36 TYR QB 35 no 100.0 100.0 3.367 3.367 0.000 13 0 no 0.007 0 0
1 37 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 39 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 42 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 42 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 43 ASP QB 44 no 100.0 100.0 2.546 2.546 0.000 11 0 no 0.000 0 0
1 44 LEU QB 11 no 100.0 100.0 0.616 0.616 0.000 20 7 no 0.011 0 0
1 44 LEU QD 1 no 100.0 100.0 23.728 23.730 0.002 60 23 no 0.081 0 0
1 45 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 46 PHE QB 40 no 100.0 100.0 1.658 1.658 0.000 12 4 no 0.008 0 0
1 47 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 LYS QG 45 no 100.0 100.0 0.474 0.474 0.000 11 2 no 0.000 0 0
1 48 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 48 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 LYS QG 33 no 100.0 100.0 1.121 1.121 0.000 14 4 no 0.000 0 0
1 49 GLY QA 54 no 100.0 100.0 1.866 1.866 0.000 10 7 no 0.003 0 0
1 50 GLU QB 10 no 100.0 100.0 1.617 1.617 0.000 21 4 no 0.008 0 0
1 50 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.028 0 0
1 51 ARG QB 32 no 100.0 100.0 1.517 1.517 0.000 14 4 no 0.000 0 0
1 51 ARG QD 13 no 100.0 100.0 1.295 1.295 0.000 19 5 no 0.005 0 0
1 51 ARG QG 64 no 100.0 100.0 0.330 0.330 0.000 8 1 no 0.004 0 0
1 52 PHE QB 26 no 100.0 100.0 2.348 2.348 0.000 15 0 no 0.007 0 0
1 53 GLN QB 47 no 100.0 100.0 2.213 2.213 0.000 11 6 no 0.005 0 0
1 53 GLN QE 53 no 100.0 100.0 1.017 1.017 0.000 10 6 no 0.000 0 0
1 53 GLN QG 21 no 100.0 100.0 0.561 0.561 0.000 16 5 no 0.000 0 0
1 54 ILE QG 28 no 100.0 100.0 1.931 1.931 0.000 15 1 no 0.000 0 0
1 55 ILE QG 19 no 100.0 100.0 1.400 1.400 0.000 16 3 no 0.009 0 0
1 56 ASN QB 18 no 100.0 100.0 1.080 1.080 0.000 17 7 no 0.002 0 0
1 56 ASN QD 75 no 100.0 100.0 1.540 1.540 0.000 6 2 no 0.007 0 0
1 57 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 57 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 59 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 60 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 TRP QB 55 no 100.0 100.0 1.400 1.400 0.000 9 0 no 0.013 0 0
1 63 TRP QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 64 GLU QB 9 no 100.0 100.0 2.610 2.610 0.000 22 5 no 0.007 0 0
1 64 GLU QG 14 no 100.0 100.0 5.811 5.811 0.000 19 6 no 0.002 0 0
1 66 ARG QB 17 no 100.0 100.0 1.064 1.064 0.000 17 7 no 0.000 0 0
1 66 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 66 ARG QG 42 no 100.0 100.0 2.098 2.098 0.000 12 5 no 0.011 0 0
1 67 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.016 0 0
1 68 ILE QG 16 no 100.0 100.0 1.309 1.309 0.000 17 2 no 0.011 0 0
1 71 GLY QA 76 no 100.0 100.0 2.968 2.969 0.000 6 3 no 0.009 0 0
1 72 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 72 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
1 72 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.047 0 0
1 72 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0
1 73 SER QB 8 no 100.0 100.0 5.054 5.055 0.001 23 11 no 0.047 0 0
1 74 GLY QA 23 no 100.0 100.0 1.974 1.974 0.000 16 7 no 0.031 0 0
1 75 TYR QB 66 no 100.0 100.0 1.560 1.560 0.000 7 0 no 0.002 0 0
1 76 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.005 0 0
1 77 PRO QB 30 no 100.0 100.0 4.220 4.220 0.000 14 0 no 0.014 0 0
1 77 PRO QD 7 no 100.0 100.0 3.228 3.229 0.001 23 0 no 0.066 0 0
1 77 PRO QG 5 no 100.0 100.0 3.342 3.342 0.000 25 4 no 0.016 0 0
1 78 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 81 VAL QG 2 no 100.0 100.0 46.728 46.728 0.000 47 8 no 0.032 0 0
1 82 VAL QG 3 no 100.0 100.0 16.125 16.125 0.000 33 13 no 0.015 0 0
1 83 PRO QB 12 no 100.0 100.0 2.579 2.579 0.000 19 2 no 0.022 0 0
1 83 PRO QD 36 no 100.0 100.0 0.793 0.793 0.000 13 5 no 0.000 0 0
1 83 PRO QG 29 no 100.0 100.0 0.343 0.343 0.000 15 5 no 0.000 0 0
1 85 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 SER QB 25 no 100.0 99.9 1.091 1.092 0.001 16 9 no 0.044 0 0
1 87 ILE QG 27 no 100.0 100.0 0.857 0.857 0.000 15 1 no 0.023 0 0
1 88 GLN QB 39 no 100.0 100.0 0.741 0.741 0.000 12 4 no 0.000 0 0
1 88 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 90 GLU QB 38 no 100.0 100.0 3.445 3.445 0.000 12 1 no 0.012 0 0
1 90 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 91 GLU QB 57 no 100.0 99.9 2.933 2.936 0.003 9 2 no 0.077 0 0
1 91 GLU QG 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 92 TRP QB 50 no 100.0 100.0 3.775 3.775 0.000 10 1 no 0.000 0 0
1 93 TYR QB 79 no 100.0 100.0 0.743 0.743 0.000 5 0 no 0.000 0 0
1 94 PHE QB 56 no 100.0 100.0 1.108 1.108 0.000 9 1 no 0.000 0 0
1 95 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 96 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
stop_
save_
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