NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380764 |
1il6   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1il6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 1
_Stereo_assign_list.Total_e_low_states 0.111
_Stereo_assign_list.Total_e_high_states 22.754
_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 20 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 ASP QB 44 no 100.0 99.9 0.606 0.607 0.001 5 0 no 0.028 0 0
1 29 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 45 no 100.0 100.0 0.254 0.254 0.000 5 4 no 0.000 0 0
1 35 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLY QA 18 no 100.0 98.2 0.146 0.149 0.003 11 0 no 0.047 0 0
1 37 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 1 no 100.0 0.0 0.000 0.015 0.015 48 12 no 0.124 0 0
1 45 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QB 60 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.072 0 0
1 63 LEU QD 24 no 100.0 100.0 0.006 0.006 0.000 10 0 no 0.079 0 0
1 64 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 LEU QD 7 no 100.0 79.4 0.069 0.087 0.018 34 0 no 0.134 0 0
1 68 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 70 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.023 0 0
1 73 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 74 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 38 no 100.0 100.0 0.879 0.879 0.000 6 0 no 0.000 0 0
1 86 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 91 GLY QA 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.040 0 0
1 92 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 36 no 100.0 100.0 0.202 0.202 0.000 6 0 no 0.000 0 0
1 93 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QD 10 no 100.0 100.0 2.623 2.623 0.000 22 0 no 0.000 0 0
1 94 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 6 no 100.0 100.0 0.022 0.022 0.000 36 11 no 0.000 0 0
1 98 TYR QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QD 4 no 100.0 100.0 0.464 0.464 0.000 37 5 no 0.000 0 0
1 100 GLU QB 41 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.066 0 0
1 100 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 101 TYR QD 102 no 100.0 100.0 13.918 13.918 0.000 1 0 no 0.000 0 0
1 102 LEU QD 5 no 100.0 100.0 0.223 0.223 0.000 36 5 no 0.000 0 0
1 103 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 SER QB 42 no 100.0 100.0 0.264 0.264 0.000 5 0 no 0.003 0 0
1 112 GLN QB 29 no 100.0 100.0 0.101 0.101 0.000 8 4 no 0.000 0 0
1 112 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 VAL QG 12 no 100.0 0.0 0.000 0.015 0.015 20 6 no 0.124 0 0
1 118 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 122 VAL QG 11 no 100.0 100.0 0.525 0.525 0.000 21 0 no 0.000 0 0
1 123 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 GLN QB 34 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.112 0 0
1 125 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 126 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 127 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ASP QB 21 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.066 0 0
1 142 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 142 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 145 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 145 ASN QD 81 no 100.0 100.0 0.071 0.071 0.000 2 0 no 0.000 0 0
1 148 LEU QD 8 no 100.0 94.0 0.159 0.169 0.010 27 5 no 0.101 0 0
1 149 LEU QD 9 no 100.0 100.0 1.471 1.471 0.000 23 6 no 0.000 0 0
1 151 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 LEU QD 3 no 100.0 74.4 0.030 0.040 0.010 39 8 no 0.101 0 0
1 153 GLN QG 32 no 100.0 100.0 0.043 0.043 0.000 6 0 no 0.000 0 0
1 156 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 161 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 165 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 172 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 LEU QD 2 no 100.0 98.4 0.566 0.576 0.009 42 0 no 0.097 0 0
1 176 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0
1 179 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 LEU QD 31 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 184 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 185 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 185 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
stop_
save_
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