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 |
|
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440915 |
2k9s   |
16001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.037
_Stereo_assign_list.Total_e_high_states 102.290
_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 1 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0
1 6 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 6 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 9 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 10 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 15 HIS QB 64 no 100.0 100.0 1.597 1.597 0.000 4 0 no 0.006 0 0
1 16 LEU QB 17 no 100.0 100.0 1.606 1.606 0.000 11 4 no 0.015 0 0
1 16 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 18 ASP QB 41 no 100.0 100.0 0.984 0.984 0.000 6 0 no 0.001 0 0
1 21 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 26 VAL QG 4 no 100.0 100.0 4.096 4.097 0.001 24 0 no 0.054 0 0
1 29 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 1 no 100.0 100.0 32.116 32.116 0.000 30 7 no 0.013 0 0
1 32 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 34 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QD 61 no 95.0 100.0 0.228 0.228 0.000 4 0 no 0.000 0 0
1 34 PRO QG 48 no 100.0 100.0 1.483 1.483 0.000 5 0 no 0.005 0 0
1 36 ARG QD 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 37 LEU QB 6 no 100.0 100.0 0.828 0.828 0.000 14 3 no 0.000 0 0
1 37 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 40 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.046 0 0
1 41 PHE QB 21 no 100.0 100.0 1.102 1.102 0.000 10 0 no 0.029 0 0
1 42 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 43 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 43 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 24 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.050 0 0
1 44 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 45 LEU QB 16 no 100.0 99.2 1.216 1.226 0.009 11 2 no 0.229 0 0
1 45 LEU QD 11 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.073 0 0
1 47 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 49 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
1 50 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 TRP QB 10 no 100.0 99.9 2.677 2.680 0.003 12 0 no 0.076 0 0
1 54 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 27 no 100.0 99.9 0.457 0.457 0.000 9 0 no 0.040 0 0
1 56 GLN QB 30 no 100.0 100.0 0.719 0.719 0.000 8 0 no 0.003 0 0
1 57 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QB 15 no 100.0 100.0 1.561 1.561 0.000 11 2 no 0.011 0 0
1 62 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 63 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QB 5 no 100.0 100.0 0.614 0.614 0.000 14 3 no 0.021 0 0
1 70 MET QG 23 no 100.0 100.0 0.525 0.525 0.000 10 3 no 0.012 0 0
1 71 PRO QB 34 no 100.0 98.9 0.957 0.968 0.011 7 0 no 0.124 0 0
1 71 PRO QD 22 no 100.0 100.0 0.301 0.301 0.000 10 3 no 0.019 0 0
1 72 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 VAL QG 2 no 100.0 100.0 15.319 15.319 0.000 28 3 no 0.030 0 0
1 76 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QG 75 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0
1 78 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 78 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 79 VAL QG 3 no 100.0 100.0 22.664 22.664 0.000 25 4 no 0.074 0 0
1 80 GLY QA 51 no 100.0 100.0 1.126 1.126 0.000 4 0 no 0.009 0 0
1 81 PHE QB 29 no 100.0 100.0 2.200 2.201 0.000 8 0 no 0.055 0 0
1 84 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 84 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LEU QB 8 no 100.0 100.0 2.063 2.063 0.000 13 6 no 0.027 0 0
1 85 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 89 ARG QB 26 no 100.0 100.0 0.549 0.549 0.000 9 0 no 0.000 0 0
1 89 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 89 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 91 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 LYS QB 18 no 100.0 100.0 1.949 1.949 0.000 10 0 no 0.007 0 0
1 93 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 CYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 GLY QA 73 no 100.0 100.0 0.966 0.966 0.000 2 0 no 0.002 0 0
1 99 PRO QB 9 no 100.0 99.5 0.760 0.764 0.004 12 0 no 0.083 0 0
1 99 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLU QB 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.148 0 0
1 102 PHE QB 35 no 100.0 100.0 1.591 1.591 0.000 6 0 no 0.007 0 0
1 103 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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