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 |
|
|
432031 |
2jrf   |
15329 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 0.027
_Stereo_assign_list.Total_e_high_states 61.278
_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 7 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 10 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 LEU QD 6 no 100.0 100.0 6.153 6.153 0.000 24 7 no 0.021 0 0
1 11 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 13 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.052 0 0
1 14 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 15 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 15 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 16 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.024 0 0
1 19 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 20 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 21 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 23 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 23 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 28 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 28 GLN QE 125 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 30 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 31 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 31 ASN QD 21 no 55.0 100.0 0.657 0.657 0.000 12 4 no 0.024 0 0
1 32 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 33 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 33 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASN QD 14 no 100.0 22.9 0.000 0.000 0.000 13 4 no 0.040 0 0
1 35 TRP QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 LYS QB 81 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0
1 37 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 LEU QD 4 no 100.0 100.0 4.746 4.746 0.000 28 9 no 0.065 0 0
1 39 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 40 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.036 0 0
1 43 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QD 110 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.120 0 0
1 44 VAL QG 10 no 100.0 100.0 6.725 6.725 0.000 20 9 no 0.001 0 0
1 46 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 50 VAL QG 64 no 5.0 3.3 0.000 0.000 0.000 7 0 no 0.034 0 0
1 52 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 55 VAL QG 3 no 100.0 100.0 7.249 7.249 0.000 28 6 no 0.018 0 0
1 56 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ILE QG 50 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.084 0 0
1 58 VAL QG 1 no 100.0 100.0 9.499 9.499 0.000 35 16 no 0.032 0 0
1 59 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 62 VAL QG 5 no 100.0 100.0 2.637 2.637 0.000 27 5 no 0.044 0 0
1 63 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 63 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 64 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 VAL QG 9 no 100.0 100.0 3.695 3.696 0.000 20 2 no 0.064 0 0
1 70 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 71 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 ASN QD 24 no 40.0 100.0 0.103 0.103 0.000 11 4 no 0.013 0 0
1 72 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.032 0 0
1 76 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.072 0 0
1 76 LYS QD 59 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.103 0 0
1 76 LYS QE 150 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 76 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.018 0 0
1 77 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 LEU QD 2 no 100.0 100.0 7.973 7.973 0.000 29 10 no 0.021 0 0
1 80 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 81 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 81 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 82 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 82 LEU QD 8 no 80.0 100.0 1.490 1.490 0.000 24 11 no 0.007 0 0
1 86 ARG QB 57 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
1 86 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 86 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 90 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 90 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 SER QB 101 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 92 LYS QB 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 92 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 94 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 96 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 ASP QB 43 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.058 0 0
1 99 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 100 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 101 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 101 GLN QE 40 no 90.0 100.0 0.506 0.506 0.000 9 6 no 0.027 0 0
1 101 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.033 0 0
1 102 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.036 0 0
1 102 LEU QD 11 no 100.0 100.0 3.568 3.568 0.000 19 6 no 0.026 0 0
1 103 VAL QG 7 no 100.0 100.0 6.231 6.231 0.000 24 9 no 0.052 0 0
1 105 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 106 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 106 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 107 GLU QB 93 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.061 0 0
1 108 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.061 0 0
1 110 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 110 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 111 VAL QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 VAL QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASP QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ARG QB 139 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.240 0 0
1 139 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 155 LEU QB 95 no 75.0 100.0 0.021 0.021 0.000 4 0 no 0.000 0 0
1 155 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.020 0 0
1 160 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 162 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 170 TYR QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 LEU QD 123 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 178 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 178 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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