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 |
|
|
479635 |
2rr8   |
11175 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rr8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.017
_Stereo_assign_list.Total_e_high_states 30.929
_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 17 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 24 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 26 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.036 0 0
1 28 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 28 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 35 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 35 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 43 PRO QD 19 no 95.0 100.0 0.381 0.381 0.000 7 0 no 0.000 0 0
1 44 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 44 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 53 ARG QD 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.139 0 0
1 54 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 2 no 100.0 99.9 3.330 3.335 0.004 15 6 no 0.130 0 0
1 56 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 57 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 5 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.130 0 0
1 61 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 62 GLY QA 1 no 100.0 100.0 2.318 2.318 0.000 15 4 no 0.011 0 0
1 64 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 74 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 79 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 80 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 83 TYR QB 9 no 100.0 100.0 0.863 0.863 0.000 9 0 no 0.025 0 0
1 88 LEU QD 3 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.083 0 0
1 91 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 94 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 96 VAL QG 4 no 100.0 100.0 8.515 8.515 0.000 12 2 no 0.013 0 0
1 97 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 99 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 100 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 101 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 109 PRO QB 40 no 100.0 100.0 1.015 1.015 0.000 4 0 no 0.064 0 0
1 111 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PHE QB 18 no 100.0 100.0 1.778 1.778 0.000 7 0 no 0.019 0 0
1 113 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 TYR QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 122 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 127 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 127 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 128 CYS QB 36 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 129 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 LEU QB 12 no 100.0 100.0 1.811 1.811 0.000 8 0 no 0.042 0 0
1 135 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 136 SER QB 22 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 138 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.083 0 0
1 140 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 141 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 142 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.146 0 0
1 144 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 146 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ILE QG 17 no 100.0 100.0 4.100 4.100 0.000 7 0 no 0.022 0 0
1 149 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 153 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 154 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 155 VAL QG 14 no 100.0 100.0 2.536 2.536 0.000 8 2 no 0.000 0 0
1 156 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 159 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 ASN QD 61 no 100.0 100.0 0.572 0.572 0.000 2 0 no 0.010 0 0
1 164 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 166 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 171 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 171 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 172 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0
1 174 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 177 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.089 0 0
1 182 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 183 GLY QA 26 no 100.0 100.0 1.904 1.904 0.000 6 2 no 0.028 0 0
1 184 GLY QA 54 no 100.0 100.0 0.965 0.965 0.000 2 0 no 0.000 0 0
1 186 LEU QB 52 no 100.0 100.0 0.823 0.824 0.000 3 0 no 0.026 0 0
1 186 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 188 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 189 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 189 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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