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 |
|
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503477 |
2rpr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.000
_Stereo_assign_list.Total_e_high_states 315.613
_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 8 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 9 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 PRO QB 67 no 100.0 100.0 1.091 1.091 0.000 7 1 no 0.001 0 0
1 10 PRO QD 51 no 100.0 100.0 0.832 0.832 0.000 10 4 no 0.003 0 0
1 11 LEU QB 40 no 100.0 100.0 1.899 1.899 0.000 12 2 no 0.000 0 0
1 11 LEU QD 4 no 100.0 100.0 12.801 12.801 0.000 32 7 no 0.001 0 0
1 12 GLU QB 41 no 100.0 100.0 2.105 2.105 0.000 12 5 no 0.000 0 0
1 12 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 13 PHE QB 58 no 100.0 100.0 1.145 1.145 0.000 8 0 no 0.000 0 0
1 14 LEU QB 34 no 100.0 100.0 2.003 2.003 0.000 14 6 no 0.000 0 0
1 14 LEU QD 7 no 100.0 100.0 9.843 9.843 0.000 29 13 no 0.000 0 0
1 15 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 20 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 21 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 22 PHE QB 14 no 100.0 100.0 6.859 6.859 0.000 20 12 no 0.005 0 0
1 23 LEU QB 9 no 100.0 100.0 8.090 8.090 0.000 27 8 no 0.006 0 0
1 23 LEU QD 1 no 100.0 100.0 39.502 39.502 0.000 56 20 no 0.000 0 0
1 24 VAL QG 5 no 100.0 100.0 42.136 42.136 0.000 32 12 no 0.001 0 0
1 25 HIS QB 25 no 100.0 100.0 0.692 0.692 0.000 17 7 no 0.000 0 0
1 26 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 28 PHE QB 44 no 100.0 100.0 0.900 0.900 0.000 11 1 no 0.013 0 0
1 29 LEU QB 21 no 100.0 100.0 2.202 2.202 0.000 18 11 no 0.000 0 0
1 29 LEU QD 8 no 100.0 100.0 16.700 16.700 0.000 28 10 no 0.000 0 0
1 30 TYR QB 11 no 100.0 100.0 8.297 8.297 0.000 25 8 no 0.007 0 0
1 31 ARG QB 37 no 100.0 100.0 2.940 2.940 0.000 13 3 no 0.001 0 0
1 31 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 32 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 32 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 32 LYS QG 23 no 100.0 100.0 1.008 1.008 0.000 17 2 no 0.000 0 0
1 33 GLU QB 18 no 100.0 100.0 3.365 3.365 0.000 19 6 no 0.000 0 0
1 33 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 34 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 34 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.014 0 0
1 34 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 34 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.003 0 0
1 37 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 26 no 100.0 100.0 2.894 2.894 0.000 15 0 no 0.008 0 0
1 39 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 39 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.003 0 0
1 40 VAL QG 2 no 100.0 100.0 36.333 36.333 0.000 38 7 no 0.000 0 0
1 41 TYR QB 6 no 100.0 100.0 1.786 1.786 0.000 29 13 no 0.000 0 0
1 42 TRP QB 16 no 100.0 100.0 2.736 2.736 0.000 19 3 no 0.009 0 0
1 43 MET QB 53 no 100.0 100.0 2.261 2.261 0.000 9 0 no 0.000 0 0
1 43 MET QG 17 no 100.0 100.0 3.641 3.641 0.000 19 6 no 0.007 0 0
1 45 ARG QB 19 no 100.0 100.0 2.017 2.017 0.000 18 6 no 0.007 0 0
1 45 ARG QD 13 no 100.0 100.0 2.639 2.639 0.000 21 10 no 0.001 0 0
1 45 ARG QG 36 no 100.0 100.0 1.603 1.603 0.000 13 1 no 0.011 0 0
1 46 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 47 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 50 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.001 0 0
1 50 LEU QD 3 no 100.0 100.0 6.715 6.715 0.000 34 15 no 0.000 0 0
1 52 CYS QB 30 no 100.0 100.0 2.204 2.204 0.000 14 3 no 0.007 0 0
1 53 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 53 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 38 no 100.0 100.0 0.627 0.627 0.000 12 0 no 0.007 0 0
1 55 ARG QB 47 no 100.0 100.0 1.197 1.197 0.000 10 0 no 0.005 0 0
1 55 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 22 no 100.0 100.0 2.850 2.850 0.000 17 2 no 0.000 0 0
1 59 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLY QA 85 no 100.0 100.0 1.328 1.328 0.000 4 0 no 0.000 0 0
1 61 HIS QB 24 no 100.0 100.0 1.942 1.942 0.000 17 5 no 0.001 0 0
1 62 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 63 ILE QG 15 no 100.0 100.0 1.794 1.794 0.000 19 3 no 0.000 0 0
1 64 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 64 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 10 no 100.0 100.0 31.256 31.256 0.000 26 1 no 0.000 0 0
1 66 MET QB 66 no 100.0 100.0 0.759 0.759 0.000 7 0 no 0.000 0 0
1 66 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 67 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 HIS QB 48 no 100.0 100.0 2.023 2.023 0.000 10 1 no 0.000 0 0
1 70 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 72 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QB 33 no 100.0 100.0 2.339 2.339 0.000 14 5 no 0.000 0 0
1 73 PRO QD 45 no 100.0 100.0 3.316 3.316 0.000 11 3 no 0.002 0 0
1 73 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 46 no 100.0 100.0 0.571 0.571 0.000 10 0 no 0.000 0 0
1 75 LEU QB 64 no 100.0 100.0 0.324 0.324 0.000 8 4 no 0.000 0 0
1 75 LEU QD 27 no 100.0 100.0 10.233 10.233 0.000 15 7 no 0.000 0 0
1 77 GLY QA 52 no 100.0 100.0 1.525 1.525 0.000 9 0 no 0.000 0 0
1 78 LEU QB 32 no 100.0 100.0 1.254 1.254 0.000 14 5 no 0.000 0 0
1 78 LEU QD 12 no 100.0 100.0 6.047 6.047 0.000 24 4 no 0.000 0 0
1 79 GLU QB 55 no 100.0 100.0 5.607 5.607 0.000 8 0 no 0.000 0 0
1 81 LEU QB 54 no 100.0 100.0 1.334 1.334 0.000 9 2 no 0.001 0 0
1 81 LEU QD 28 no 100.0 100.0 7.799 7.799 0.000 14 2 no 0.000 0 0
1 82 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 83 GLN QB 69 no 100.0 100.0 2.243 2.243 0.000 6 0 no 0.008 0 0
1 83 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 84 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 85 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 85 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 86 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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