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 |
|
|
613084 |
5x1x   |
36048 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x1x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_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 0.172
_Stereo_assign_list.Total_e_high_states 112.894
_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 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 5 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 8 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 9 GLY QA 13 no 100.0 100.0 1.452 1.452 0.000 11 0 no 0.008 0 0
1 11 ILE QG 34 no 100.0 100.0 1.404 1.404 0.000 7 0 no 0.000 0 0
1 13 PHE QB 46 no 100.0 100.0 1.376 1.376 0.000 6 0 no 0.000 0 0
1 15 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 17 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 LYS QD 53 no 95.0 100.0 1.851 1.851 0.000 5 0 no 0.019 0 0
1 17 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.096 0 0
1 18 ILE QG 22 no 100.0 100.0 1.774 1.774 0.000 10 0 no 0.031 0 0
1 19 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.077 0 0
1 20 CYS QB 8 no 100.0 99.9 3.287 3.291 0.003 12 1 no 0.113 0 0
1 22 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QE 50 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.066 0 0
1 22 GLN QG 45 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 24 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 25 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 27 MET QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 29 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 75 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.066 0 0
1 33 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PHE QB 77 no 100.0 100.0 1.395 1.396 0.000 3 1 no 0.070 0 0
1 36 PRO QB 25 no 100.0 100.0 0.681 0.681 0.000 9 4 no 0.035 0 0
1 36 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 41 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 42 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 43 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 47 LYS QB 52 no 100.0 100.0 0.498 0.498 0.000 5 0 no 0.000 0 0
1 47 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 47 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 51 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 54 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 55 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 57 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 MET QB 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 58 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 62 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.026 0 0
1 63 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 64 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.021 0 0
1 66 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 68 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 6 no 100.0 100.0 1.529 1.529 0.000 14 1 no 0.024 0 0
1 75 TYR QB 49 no 100.0 99.1 1.919 1.936 0.017 6 2 no 0.258 0 0
1 78 GLY QA 4 no 100.0 97.6 0.940 0.963 0.023 15 2 no 0.258 0 0
1 79 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 80 VAL QG 19 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.200 0 0
1 81 ARG QB 5 no 100.0 99.9 3.071 3.073 0.002 14 0 no 0.085 0 0
1 81 ARG QG 72 no 100.0 100.0 0.629 0.629 0.000 4 1 no 0.005 0 0
1 82 LEU QB 33 no 95.0 100.0 1.704 1.705 0.000 7 0 no 0.050 0 0
1 85 TYR QB 15 no 100.0 100.0 2.202 2.202 0.000 11 2 no 0.021 0 0
1 86 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 89 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 91 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 93 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QB 23 no 100.0 100.0 4.242 4.243 0.001 10 3 no 0.050 0 0
1 96 LEU QB 48 no 100.0 100.0 2.165 2.166 0.001 6 2 no 0.049 0 0
1 96 LEU QD 2 no 100.0 100.0 4.698 4.700 0.001 19 7 no 0.051 0 0
1 98 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.088 0 0
1 99 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.033 0 0
1 100 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLU QB 30 no 100.0 99.9 1.693 1.696 0.002 8 1 no 0.096 0 0
1 104 TRP QB 31 no 100.0 100.0 0.327 0.327 0.000 8 2 no 0.000 0 0
1 106 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 108 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 3 no 100.0 99.9 2.760 2.764 0.004 18 3 no 0.101 0 0
1 111 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QD 35 no 50.0 99.7 0.257 0.257 0.001 7 2 no 0.075 0 0
1 112 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 11 no 100.0 98.1 1.241 1.265 0.024 12 4 no 0.267 0 0
1 113 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.029 0 0
1 114 ASN QB 17 no 100.0 98.4 3.331 3.386 0.055 10 0 no 0.392 0 0
1 115 TRP QB 10 no 100.0 99.9 5.835 5.840 0.005 12 3 no 0.117 0 0
1 117 PRO QB 51 no 100.0 100.0 0.731 0.731 0.000 5 0 no 0.027 0 0
1 117 PRO QG 54 no 100.0 100.0 1.232 1.232 0.000 4 0 no 0.047 0 0
1 119 ASP QB 14 no 100.0 99.3 0.579 0.583 0.004 11 2 no 0.118 0 0
1 120 ILE QG 7 no 100.0 99.9 3.157 3.159 0.002 13 3 no 0.049 0 0
1 121 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 121 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PRO QG 81 no 100.0 100.0 0.976 0.976 0.000 2 0 no 0.000 0 0
1 123 VAL QG 1 no 100.0 100.0 45.989 45.995 0.006 39 6 no 0.111 0 0
1 124 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 MET QB 76 no 100.0 99.8 0.903 0.904 0.001 3 0 no 0.083 0 0
1 127 MET QG 9 no 100.0 100.0 4.275 4.276 0.001 12 2 no 0.063 0 0
1 129 GLU QB 16 no 100.0 100.0 2.617 2.617 0.000 10 0 no 0.034 0 0
1 129 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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