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 |
|
|
434240 |
2jwe   |
16871 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jwe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 0.025
_Stereo_assign_list.Total_e_high_states 91.526
_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 3 VAL QG 22 no 100.0 100.0 0.884 0.884 0.000 10 2 no 0.033 0 0
1 5 LEU QB 18 no 80.0 99.9 0.088 0.088 0.000 12 0 no 0.028 0 0
1 6 VAL QG 122 no 40.0 99.5 0.017 0.017 0.000 1 0 no 0.019 0 0
1 7 LYS QB 20 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.085 0 0
1 7 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 80 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 14 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.008 0 0
1 14 TYR QD 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 TYR QE 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLY QA 79 no 100.0 100.0 0.094 0.094 0.000 4 0 no 0.000 0 0
1 16 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 16 LEU QD 121 no 95.0 100.0 0.347 0.347 0.000 1 0 no 0.000 0 0
1 18 LEU QD 64 no 35.0 97.1 0.030 0.031 0.001 5 0 no 0.059 0 0
1 20 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.009 0 0
1 23 PHE QB 6 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.016 0 0
1 24 VAL QG 8 no 100.0 100.0 11.887 11.888 0.000 19 0 no 0.073 0 0
1 25 LYS QB 54 no 100.0 100.0 1.680 1.680 0.000 6 0 no 0.000 0 0
1 25 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 26 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 28 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QE 63 no 65.0 100.0 0.186 0.186 0.000 5 0 no 0.001 0 0
1 30 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QD 14 no 95.0 99.9 0.677 0.678 0.001 14 0 no 0.049 0 0
1 37 GLY QA 50 no 100.0 100.0 0.287 0.287 0.000 6 0 no 0.000 0 0
1 38 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 38 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 40 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 41 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 49 no 90.0 100.0 0.349 0.349 0.000 6 0 no 0.003 0 0
1 44 VAL QG 4 no 100.0 100.0 8.339 8.339 0.000 22 4 no 0.013 0 0
1 45 VAL QG 48 no 100.0 100.0 5.080 5.080 0.000 6 0 no 0.000 0 0
1 49 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 49 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 50 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 62 no 100.0 100.0 5.560 5.560 0.000 5 0 no 0.000 0 0
1 54 GLU QB 107 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.103 0 0
1 54 GLU QG 17 no 100.0 99.9 0.212 0.212 0.000 12 0 no 0.053 0 0
1 55 ASN QB 58 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.061 0 0
1 55 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 56 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 58 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 58 LEU QD 46 no 20.0 98.3 0.007 0.007 0.000 6 0 no 0.046 0 0
1 60 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 62 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 64 LEU QB 105 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 64 LEU QD 88 no 100.0 100.0 1.965 1.965 0.000 3 2 no 0.000 0 0
1 66 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
1 70 GLY QA 45 no 100.0 100.0 1.088 1.088 0.000 6 0 no 0.039 0 0
1 72 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QD 2 no 100.0 100.0 5.624 5.625 0.001 39 12 no 0.053 0 0
1 74 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 75 VAL QG 86 no 100.0 100.0 1.186 1.186 0.000 3 0 no 0.000 0 0
1 76 VAL QG 32 no 35.0 99.9 0.206 0.207 0.000 8 0 no 0.047 0 0
1 77 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 79 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 VAL QG 21 no 100.0 100.0 0.912 0.912 0.000 10 2 no 0.037 0 0
2 5 LEU QB 16 no 80.0 99.9 0.056 0.056 0.000 12 0 no 0.021 0 0
2 6 VAL QG 120 no 60.0 99.6 0.018 0.018 0.000 1 0 no 0.019 0 0
2 7 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.058 0 0
2 7 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
2 8 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
2 13 GLU QB 71 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.084 0 0
2 14 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
2 14 TYR QD 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 14 TYR QE 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 15 GLY QA 70 no 100.0 100.0 0.087 0.087 0.000 4 0 no 0.000 0 0
2 16 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
2 16 LEU QD 119 no 95.0 100.0 0.391 0.391 0.000 1 0 no 0.000 0 0
2 18 LEU QD 61 no 50.0 98.3 0.042 0.042 0.001 5 0 no 0.073 0 0
2 20 SER QB 9 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.030 0 0
2 23 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
2 24 VAL QG 7 no 100.0 100.0 11.976 11.976 0.000 19 0 no 0.047 0 0
2 25 LYS QB 44 no 100.0 100.0 1.770 1.770 0.000 6 0 no 0.000 0 0
2 25 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
2 26 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
2 28 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 GLN QE 60 no 30.0 100.0 0.087 0.087 0.000 5 0 no 0.000 0 0
2 30 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 31 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 32 LEU QD 13 no 100.0 99.9 0.738 0.738 0.000 14 0 no 0.043 0 0
2 37 GLY QA 40 no 100.0 100.0 0.285 0.285 0.000 6 0 no 0.000 0 0
2 38 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
2 38 ASN QD 29 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.014 0 0
2 40 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 GLY QA 39 no 95.0 100.0 0.251 0.251 0.000 6 0 no 0.000 0 0
2 44 VAL QG 3 no 100.0 100.0 8.284 8.284 0.000 22 4 no 0.027 0 0
2 45 VAL QG 38 no 100.0 100.0 4.765 4.765 0.000 6 0 no 0.000 0 0
2 49 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.054 0 0
2 49 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
2 50 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 VAL QG 59 no 100.0 100.0 5.501 5.501 0.000 5 0 no 0.001 0 0
2 54 GLU QB 94 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.080 0 0
2 54 GLU QG 15 no 100.0 99.8 0.223 0.223 0.001 12 0 no 0.041 0 0
2 55 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0
2 55 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.037 0 0
2 56 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
2 58 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
2 58 LEU QD 36 no 25.0 99.6 0.007 0.007 0.000 6 0 no 0.018 0 0
2 60 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 62 LYS QG 93 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
2 64 LEU QB 92 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.016 0 0
2 64 LEU QD 87 no 100.0 100.0 1.872 1.872 0.000 3 2 no 0.000 0 0
2 66 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 SER QB 83 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.029 0 0
2 70 GLY QA 35 no 100.0 100.0 1.155 1.155 0.000 6 0 no 0.053 0 0
2 72 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 72 LEU QD 1 no 100.0 100.0 5.921 5.922 0.001 39 12 no 0.044 0 0
2 74 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 75 VAL QG 85 no 100.0 100.0 1.226 1.226 0.000 3 0 no 0.000 0 0
2 76 VAL QG 31 no 30.0 99.9 0.140 0.141 0.000 8 0 no 0.039 0 0
2 77 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
2 79 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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