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 |
|
|
646797 |
6kjn   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kjn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.562
_Stereo_assign_list.Total_e_high_states 84.063
_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 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLN QB 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0
1 10 CYS QB 87 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.174 0 0
1 14 ILE QG 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.128 0 0
1 15 LEU QB 55 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.115 0 0
1 15 LEU QD 90 no 0.0 0.0 0.000 0.035 0.035 2 2 no 0.493 0 0
1 16 GLU QB 52 no 100.0 100.0 1.173 1.173 0.000 4 0 no 0.000 0 0
1 18 GLN QB 22 no 100.0 98.3 2.744 2.792 0.048 7 2 no 0.344 0 0
1 18 GLN QG 3 no 100.0 92.7 2.658 2.867 0.209 23 6 no 0.604 0 3
1 20 GLY QA 61 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.193 0 0
1 21 VAL QG 10 no 100.0 0.0 0.000 0.025 0.025 12 4 no 0.249 0 0
1 22 LYS QB 34 no 100.0 98.3 2.625 2.669 0.045 6 1 no 0.417 0 0
1 22 LYS QG 11 no 100.0 99.6 7.051 7.077 0.026 12 5 no 0.294 0 0
1 23 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QG 30 no 100.0 0.0 0.000 0.058 0.058 6 0 no 0.442 0 0
1 29 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 32 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 MET QG 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 36 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASN QB 89 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.080 0 0
1 38 PRO QB 4 no 100.0 99.7 4.044 4.058 0.014 17 4 no 0.209 0 0
1 38 PRO QD 18 no 100.0 99.4 0.729 0.733 0.004 8 2 no 0.147 0 0
1 38 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLY QA 8 no 100.0 97.9 7.186 7.343 0.157 12 1 no 0.539 0 2
1 42 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 33 no 100.0 99.1 2.435 2.458 0.023 6 1 no 0.433 0 0
1 45 VAL QG 14 no 100.0 0.0 0.000 0.445 0.445 10 8 no 0.299 0 0
1 46 MET QB 20 no 100.0 99.9 1.022 1.023 0.001 7 0 no 0.080 0 0
1 46 MET QG 13 no 100.0 0.0 0.000 0.507 0.507 10 4 yes 0.874 0 11
1 47 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 81 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.284 0 0
1 49 VAL QG 6 no 100.0 0.0 0.000 0.026 0.026 14 2 no 0.305 0 0
1 50 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 28 no 100.0 0.0 0.000 0.067 0.067 6 0 no 0.449 0 0
1 55 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QG 78 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.256 0 0
1 61 ARG QB 27 no 100.0 99.4 2.729 2.745 0.016 6 0 no 0.205 0 0
1 62 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 62 no 100.0 99.5 2.994 3.009 0.015 3 0 no 0.203 0 0
1 65 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 12 no 100.0 99.6 3.297 3.312 0.015 10 2 no 0.233 0 0
1 73 ILE QG 17 no 100.0 99.9 0.404 0.405 0.000 8 0 no 0.064 0 0
1 74 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 2 no 100.0 99.5 6.463 6.493 0.030 27 9 no 0.228 0 0
1 78 HIS QB 32 no 100.0 99.8 1.836 1.839 0.003 6 1 no 0.126 0 0
1 79 TYR QB 47 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.464 0 0
1 80 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 83 LEU QD 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 89 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 MET QG 26 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.228 0 0
1 95 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 96 GLU QG 25 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.373 0 0
1 97 PHE QB 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 98 LEU QB 68 no 100.0 0.0 0.000 0.062 0.062 2 0 no 0.551 0 1
1 98 LEU QD 60 no 0.0 0.0 0.000 0.063 0.063 4 4 no 0.450 0 0
1 99 SER QB 59 no 100.0 0.0 0.000 0.063 0.063 4 4 no 0.450 0 0
1 101 PRO QB 43 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.342 0 0
1 103 PHE QB 42 no 100.0 99.3 1.049 1.056 0.007 4 0 no 0.242 0 0
1 105 TYR QB 15 no 100.0 97.5 2.588 2.654 0.066 9 0 no 0.364 0 0
1 106 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASN QB 21 no 100.0 99.2 1.135 1.145 0.010 7 2 no 0.191 0 0
1 110 ARG QB 24 no 100.0 100.0 0.567 0.567 0.000 6 0 no 0.004 0 0
1 110 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 SER QB 58 no 100.0 0.0 0.000 0.009 0.009 4 4 no 0.219 0 0
1 113 LYS QG 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0
1 115 CYS QB 36 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.219 0 0
1 116 GLY QA 9 no 80.0 48.2 0.023 0.048 0.025 12 2 no 0.191 0 0
1 117 PRO QB 7 no 100.0 99.3 0.689 0.694 0.005 14 4 no 0.193 0 0
1 118 LEU QB 41 no 100.0 96.1 2.496 2.598 0.102 4 0 no 0.617 0 1
1 118 LEU QD 1 no 100.0 99.9 21.370 21.397 0.027 27 3 no 0.211 0 0
1 119 TYR QB 19 no 100.0 0.0 0.000 0.016 0.016 8 4 no 0.299 0 0
1 120 GLN QG 23 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.394 0 0
1 121 TRP QB 5 no 100.0 99.2 2.193 2.210 0.017 17 5 no 0.216 0 0
1 122 VAL QG 16 no 0.0 0.0 0.000 0.036 0.036 8 0 no 0.373 0 0
1 123 ASN QB 40 no 100.0 0.0 0.000 0.090 0.090 4 0 no 0.652 0 1
1 126 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 132 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 134 ASN QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 135 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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