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 |
|
|
582477 |
2mh9   |
19530 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mh9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 10
_Stereo_assign_list.Total_e_low_states 0.663
_Stereo_assign_list.Total_e_high_states 94.511
_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 6 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 9 ARG QD 74 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.169 0 0
1 10 ASP QB 48 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.192 0 0
1 11 VAL QG 3 no 100.0 98.3 2.536 2.579 0.044 33 5 no 0.232 0 0
1 14 ASP QB 35 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.094 0 0
1 16 LYS QB 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 18 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 19 VAL QG 14 no 100.0 99.3 6.371 6.415 0.043 12 0 no 0.217 0 0
1 22 VAL QG 10 no 100.0 99.9 6.851 6.861 0.010 15 0 no 0.118 0 0
1 23 GLN QB 32 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.089 0 0
1 23 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 29 GLN QE 75 no 100.0 100.0 0.675 0.675 0.000 1 0 no 0.000 0 0
1 43 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.026 0 0
1 46 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 46 ASN QD 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.088 0 0
1 48 LEU QB 12 no 100.0 100.0 2.155 2.155 0.000 14 5 no 0.018 0 0
1 48 LEU QD 6 no 100.0 100.0 7.096 7.097 0.001 21 7 no 0.042 0 0
1 49 VAL QG 4 no 100.0 98.7 8.021 8.126 0.105 31 2 no 0.315 0 0
1 50 ASP QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.049 0 0
1 51 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 53 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 2 no 100.0 99.6 12.406 12.454 0.048 39 4 no 0.192 0 0
1 54 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 55 SER QB 67 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.148 0 0
1 60 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 61 GLN QE 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 63 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 64 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PHE QB 19 no 100.0 99.6 1.797 1.805 0.007 10 0 no 0.143 0 0
1 67 LYS QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 68 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 72 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 75 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QB 16 no 90.0 100.0 0.111 0.111 0.000 11 3 no 0.000 0 0
1 79 LEU QD 1 no 100.0 98.2 5.536 5.640 0.104 50 7 no 0.268 0 0
1 80 PHE QB 22 no 100.0 100.0 5.246 5.247 0.001 8 1 no 0.051 0 0
1 81 LYS QG 39 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.089 0 0
1 82 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 15 no 100.0 100.0 1.285 1.285 0.000 11 0 no 0.000 0 0
1 83 LEU QD 5 no 100.0 97.0 2.015 2.077 0.062 25 2 no 0.249 0 0
1 84 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 29 no 100.0 97.0 0.850 0.876 0.027 6 0 no 0.248 0 0
1 88 ILE QG 34 no 100.0 99.9 1.023 1.024 0.001 6 2 no 0.047 0 0
1 89 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 93 LEU QB 28 no 100.0 99.7 0.651 0.653 0.002 6 0 no 0.095 0 0
1 95 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 96 ASN QB 21 no 100.0 99.9 2.223 2.226 0.003 9 2 no 0.106 0 0
1 96 ASN QD 37 no 100.0 99.5 1.518 1.526 0.008 5 2 no 0.184 0 0
1 98 ASN QB 23 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.128 0 0
1 98 ASN QD 51 no 100.0 0.0 0.000 0.010 0.010 4 4 no 0.128 0 0
1 99 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 105 VAL QG 8 no 100.0 99.4 5.014 5.044 0.030 18 1 no 0.190 0 0
1 106 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 108 GLY QA 55 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 110 LYS QB 13 no 100.0 99.6 1.628 1.635 0.007 13 2 no 0.143 0 0
1 110 LYS QG 18 no 100.0 99.9 1.758 1.760 0.002 10 0 no 0.100 0 0
1 112 GLN QE 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
1 114 VAL QG 11 no 100.0 100.0 5.411 5.412 0.000 14 4 no 0.044 0 0
1 115 LEU QB 25 no 100.0 98.0 0.069 0.070 0.001 6 0 no 0.119 0 0
1 117 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 119 LEU QB 17 no 100.0 99.9 1.609 1.610 0.001 11 6 no 0.056 0 0
1 119 LEU QD 7 no 100.0 98.7 4.622 4.685 0.063 20 4 no 0.291 0 0
1 120 LYS QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 121 VAL QG 9 no 100.0 99.4 5.371 5.403 0.032 17 1 no 0.184 0 0
1 123 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 125 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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