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 |
|
|
475020 |
2kg0   |
16193 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kg0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 0.080
_Stereo_assign_list.Total_e_high_states 20.112
_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 41 ASN QB 68 no 85.0 99.3 0.319 0.321 0.002 11 2 no 0.175 0 0
1 41 ASN QD 103 yes 100.0 100.0 0.279 0.279 0.000 5 2 no 0.000 0 0
1 43 GLY QA 40 no 10.0 99.7 0.006 0.006 0.000 15 3 no 0.018 0 0
1 44 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 45 VAL QG 19 no 100.0 99.5 0.562 0.565 0.003 21 4 no 0.108 0 0
1 46 ARG QB 44 no 25.0 100.0 0.068 0.068 0.000 15 6 no 0.000 0 0
1 46 ARG QD 98 no 85.0 100.0 0.009 0.009 0.000 7 1 no 0.000 0 0
1 46 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 47 LEU QB 71 no 85.0 100.0 0.117 0.117 0.000 11 4 no 0.000 0 0
1 47 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 30 6 no 0.000 0 0
1 48 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 ARG QD 109 no 5.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 49 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 79 no 40.0 100.0 0.144 0.144 0.000 10 8 no 0.000 0 0
1 50 LEU QD 6 no 65.0 80.6 0.057 0.071 0.014 39 19 no 0.266 0 0
1 51 PRO QB 49 no 80.0 100.0 0.072 0.072 0.000 14 4 no 0.009 0 0
1 51 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 27 13 no 0.000 0 0
1 51 PRO QG 27 no 100.0 100.0 1.129 1.129 0.000 18 6 no 0.000 0 0
1 52 PHE QB 94 no 100.0 100.0 0.099 0.099 0.000 7 0 no 0.000 0 0
1 53 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 54 CYS QB 10 no 45.0 100.0 0.251 0.251 0.000 30 18 no 0.000 0 0
1 56 LYS QE 11 no 85.0 99.7 0.644 0.645 0.002 28 8 no 0.084 0 0
1 56 LYS QG 67 no 25.0 100.0 0.002 0.002 0.000 11 2 no 0.000 0 0
1 57 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 57 GLU QG 83 no 60.0 100.0 0.005 0.005 0.000 9 2 no 0.000 0 0
1 58 GLU QB 33 no 95.0 100.0 0.036 0.036 0.000 16 0 no 0.000 0 0
1 59 ILE QG 39 no 10.0 100.0 0.005 0.005 0.000 15 1 no 0.000 0 0
1 60 VAL QG 15 no 100.0 100.0 0.019 0.019 0.000 24 5 no 0.000 0 0
1 61 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 63 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 64 SER QB 65 no 95.0 100.0 0.191 0.191 0.000 11 1 no 0.000 0 0
1 65 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 66 LEU QB 26 no 100.0 100.0 0.669 0.669 0.000 19 8 no 0.000 0 0
1 66 LEU QD 3 no 100.0 100.0 0.238 0.238 0.000 42 17 no 0.000 0 0
1 67 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 68 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 15 1 no 0.000 0 0
1 69 VAL QG 5 no 100.0 100.0 0.302 0.302 0.000 39 16 no 0.000 0 0
1 70 PRO QB 112 no 100.0 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0
1 70 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 ASN QB 97 no 5.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 71 ASN QD 119 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.589 0 1
1 72 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 73 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 75 LEU QB 37 no 25.0 91.6 0.001 0.001 0.000 16 11 no 0.049 0 0
1 75 LEU QD 23 no 80.0 99.9 0.185 0.186 0.000 20 8 no 0.070 0 0
1 76 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 76 PRO QD 14 no 100.0 100.0 0.052 0.052 0.000 25 6 no 0.000 0 0
1 76 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 77 VAL QG 16 no 100.0 100.0 1.629 1.629 0.000 22 4 no 0.000 0 0
1 78 ASP QB 22 no 100.0 100.0 0.676 0.676 0.000 20 8 no 0.000 0 0
1 79 PRO QB 111 no 100.0 100.0 0.267 0.267 0.000 3 1 no 0.000 0 0
1 79 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 79 PRO QG 114 no 40.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 80 GLU QB 43 no 100.0 100.0 0.352 0.352 0.000 15 6 no 0.000 0 0
1 81 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 82 LYS QB 82 no 45.0 100.0 0.226 0.226 0.000 9 2 no 0.000 0 0
1 82 LYS QD 85 no 75.0 100.0 0.092 0.092 0.000 9 3 no 0.000 0 0
1 82 LYS QE 118 no 20.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 82 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 83 ILE QG 46 no 40.0 100.0 0.055 0.055 0.000 14 1 no 0.000 0 0
1 85 GLY QA 52 no 100.0 100.0 0.903 0.903 0.000 13 3 no 0.000 0 0
1 86 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 88 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 89 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 41 7 no 0.000 0 0
1 90 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 90 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 90 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 19 7 no 0.000 0 0
1 91 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 27 8 no 0.000 0 0
1 93 SER QB 74 no 15.0 100.0 0.119 0.119 0.000 10 2 no 0.000 0 0
1 94 GLN QB 90 no 30.0 100.0 0.012 0.012 0.000 8 2 no 0.000 0 0
1 94 GLN QE 54 no 100.0 100.0 0.046 0.046 0.000 13 5 no 0.962 0 1
1 95 GLU QB 101 no 15.0 100.0 0.091 0.091 0.000 6 2 no 0.000 0 0
1 96 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.000 0 0
1 96 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 35 10 no 0.000 0 0
1 98 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 98 GLU QG 30 no 30.0 2.0 0.001 0.046 0.045 17 5 no 0.962 0 1
1 99 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 99 LYS QD 58 no 100.0 100.0 1.209 1.209 0.000 12 4 no 0.000 0 0
1 99 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 101 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 18 9 no 0.000 0 0
1 101 LEU QD 7 no 100.0 100.0 0.303 0.303 0.000 36 17 no 0.000 0 0
1 102 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 103 LYS QD 36 no 95.0 97.2 0.373 0.384 0.011 16 1 no 0.441 0 0
1 103 LYS QE 17 no 100.0 100.0 0.927 0.927 0.000 22 8 no 0.000 0 0
1 103 LYS QG 20 no 95.0 100.0 0.104 0.104 0.000 20 5 no 0.000 0 0
1 104 HIS QB 24 no 100.0 100.0 2.192 2.192 0.000 19 6 no 0.000 0 0
1 105 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 105 LYS QD 95 no 55.0 100.0 0.034 0.034 0.000 7 1 no 0.000 0 0
1 105 LYS QG 64 no 85.0 100.0 0.163 0.163 0.000 11 1 no 0.000 0 0
1 106 GLU QG 47 no 60.0 98.9 0.237 0.239 0.003 14 2 no 0.226 0 0
1 107 ARG QB 84 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.067 0 0
1 107 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 107 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 108 ILE QG 32 no 20.0 100.0 0.005 0.005 0.000 16 0 no 0.000 0 0
1 109 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 110 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 111 ARG QB 69 no 80.0 100.0 0.366 0.366 0.000 11 3 no 0.000 0 0
1 111 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TYR QB 42 no 100.0 100.0 0.738 0.738 0.000 15 5 no 0.000 0 0
1 113 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 114 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 115 VAL QG 2 no 100.0 100.0 0.941 0.941 0.000 42 11 no 0.007 0 0
1 116 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 117 LYS QB 76 no 60.0 100.0 0.032 0.032 0.000 10 3 no 0.000 0 0
1 117 LYS QD 73 no 85.0 100.0 0.868 0.868 0.000 10 2 no 0.000 0 0
1 117 LYS QG 77 no 100.0 99.9 0.169 0.169 0.000 10 4 no 0.053 0 0
1 118 SER QB 18 no 100.0 100.0 0.412 0.412 0.000 22 11 no 0.000 0 0
1 119 SER QB 35 no 30.0 100.0 0.166 0.166 0.000 16 1 no 0.000 0 0
1 120 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 120 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 120 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 16 1 no 0.000 0 0
1 122 GLU QB 66 no 100.0 100.0 0.779 0.779 0.000 11 2 no 0.000 0 0
1 123 VAL QG 1 no 100.0 100.0 0.027 0.027 0.000 48 15 no 0.000 0 0
1 124 ARG QB 88 no 5.0 100.0 0.001 0.001 0.000 8 1 no 0.000 0 0
1 124 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
stop_
save_
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