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 |
|
|
424683 |
2g0q   |
7007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g0q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_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 0.261
_Stereo_assign_list.Total_e_high_states 0.261
_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 15 LEU QB 119 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.147 0 0
1 15 LEU QD 118 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.353 0 0
1 17 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.017 0 0
1 17 LEU QD 4 no 0.0 0.0 0.000 0.010 0.010 16 8 no 0.180 0 0
1 19 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QD 44 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.110 0 0
1 20 VAL QG 76 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.258 0 0
1 21 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 VAL QG 6 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.065 0 0
1 26 PHE QB 27 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0
1 28 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 29 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 29 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 31 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QB 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0
1 33 ASN QD 12 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.182 0 0
1 34 VAL QG 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 35 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 38 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 40 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 41 GLU QG 71 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.185 0 0
1 42 ILE QG 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 43 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 47 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 48 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 69 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.115 0 0
1 52 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0
1 54 ARG QD 25 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.175 0 0
1 58 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 59 LEU QD 1 no 100.0 0.0 0.000 0.006 0.006 20 4 no 0.167 0 0
1 62 CYS QB 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.132 0 0
1 63 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 65 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 65 PRO QG 106 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.065 0 0
1 66 SER QB 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 68 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 71 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 74 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QD 31 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.176 0 0
1 74 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.052 0 0
1 77 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 MET QG 65 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.150 0 0
1 78 GLY QA 28 no 100.0 100.0 0.000 0.000 0.000 8 8 no 0.017 0 0
1 79 VAL QG 8 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.136 0 0
1 82 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 83 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 84 LEU QD 2 no 0.0 0.0 0.000 0.004 0.004 20 8 no 0.098 0 0
1 85 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASN QB 20 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.180 0 0
1 86 ASN QD 30 no 95.0 0.0 0.000 0.021 0.021 6 0 no 0.192 0 0
1 87 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.040 0 0
1 88 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 3 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.138 0 0
1 93 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 95 TYR QB 18 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 96 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.062 0 0
1 97 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.083 0 0
1 100 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 101 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ARG QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 104 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QB 15 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.126 0 0
1 106 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ASN QD 45 no 100.0 0.0 0.000 0.012 0.012 6 4 no 0.202 0 0
1 109 GLU QB 24 no 95.0 0.0 0.000 0.018 0.018 8 4 no 0.187 0 0
1 110 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 LYS QG 55 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 111 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 MET QG 17 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.194 0 0
1 113 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 114 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 MET QG 14 no 100.0 0.0 0.000 0.022 0.022 10 4 no 0.223 0 0
1 118 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 121 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 125 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QB 50 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.166 0 0
1 133 GLU QG 87 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.201 0 0
1 134 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 ARG QD 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 137 ARG QG 23 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.177 0 0
1 138 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LEU QD 13 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.177 0 0
1 144 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 158 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
stop_
save_
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