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 |
|
|
646418 |
6sjx   |
34424 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sjx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 14
_Stereo_assign_list.Total_e_low_states 1.019
_Stereo_assign_list.Total_e_high_states 20.644
_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 3 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 LEU QB 29 no 64.3 100.0 0.002 0.002 0.000 12 4 no 0.000 0 0
1 7 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.080 0 0
1 8 ASP QB 13 no 100.0 100.0 0.183 0.183 0.000 15 4 no 0.000 0 0
1 9 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 97 no 78.6 100.0 0.550 0.550 0.000 3 0 no 0.000 0 0
1 14 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.065 0 0
1 15 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 TRP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 48 LEU QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 1 no 100.0 73.6 0.906 1.231 0.325 30 6 yes 0.787 0 9
1 50 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 52 LEU QD 28 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.211 0 0
1 53 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 40 no 7.1 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 63 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 67 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.239 0 0
1 70 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 11 no 100.0 99.7 2.568 2.576 0.009 15 2 no 0.217 0 0
1 71 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 73 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 84 LEU QD 4 no 100.0 0.0 0.000 0.003 0.003 20 8 no 0.195 0 0
1 86 GLU QG 50 no 100.0 0.0 0.000 0.021 0.021 8 2 no 0.305 0 0
1 87 LEU QB 20 no 100.0 100.0 0.001 0.001 0.000 14 4 no 0.118 0 0
1 87 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 88 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 89 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QD 115 no 0.0 0.0 0.000 0.053 0.053 2 0 no 0.406 0 0
1 92 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASN QB 12 no 100.0 95.4 1.450 1.519 0.070 15 3 no 0.929 0 1
1 93 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 94 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 96 ASN QB 6 no 100.0 100.0 0.196 0.196 0.000 19 4 no 0.000 0 0
1 96 ASN QD 45 no 85.7 31.2 0.010 0.032 0.022 8 0 no 0.646 0 1
1 99 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 PHE QB 22 no 85.7 100.0 0.126 0.126 0.000 13 0 no 0.000 0 0
1 103 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 65 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 106 ARG QD 64 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.427 0 0
1 107 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 108 TRP QB 21 no 78.6 100.0 0.437 0.437 0.000 14 6 no 0.000 0 0
1 109 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LEU QB 57 no 28.6 99.7 0.092 0.093 0.000 7 2 no 0.067 0 0
1 111 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 112 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLN QG 63 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.262 0 0
1 120 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 122 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 123 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 123 ARG QD 73 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.245 0 0
1 123 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LEU QB 10 no 100.0 100.0 0.198 0.198 0.000 15 2 no 0.000 0 0
1 125 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 126 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 GLU QG 60 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.630 0 1
1 128 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 129 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 130 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QB 5 no 100.0 99.8 0.403 0.404 0.001 19 0 no 0.107 0 0
1 131 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 132 SER QB 27 no 0.0 0.0 0.000 0.010 0.010 12 4 no 0.345 0 0
1 133 LEU QB 35 no 28.6 100.0 0.023 0.023 0.000 10 2 no 0.000 0 0
1 133 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 134 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QB 70 no 78.6 100.0 0.125 0.125 0.000 6 1 no 0.000 0 0
1 135 LEU QD 44 no 85.7 0.0 0.000 0.030 0.030 8 0 no 0.403 0 0
1 137 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LYS QB 53 no 100.0 99.0 2.162 2.182 0.021 8 3 no 0.462 0 0
1 138 LYS QG 39 no 71.4 47.6 0.045 0.094 0.049 9 0 no 0.519 0 1
1 140 VAL QG 2 no 100.0 99.7 7.809 7.834 0.025 25 3 no 0.462 0 0
1 141 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 147 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 LEU QB 14 no 92.9 100.0 0.246 0.246 0.000 15 8 no 0.000 0 0
1 150 LEU QD 9 no 100.0 0.0 0.000 0.212 0.212 16 4 yes 1.163 1 3
1 152 GLN QG 31 no 0.0 0.0 0.000 0.042 0.042 10 0 no 0.524 0 1
1 153 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 GLY QA 72 no 100.0 100.0 0.294 0.294 0.000 6 3 no 0.000 0 0
1 155 SER QB 43 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.421 0 0
1 156 TYR QB 8 no 92.9 100.0 0.065 0.065 0.000 16 0 no 0.000 0 0
1 158 LYS QB 15 no 100.0 100.0 0.449 0.449 0.000 14 0 no 0.000 0 0
1 158 LYS QG 38 no 71.4 100.0 0.057 0.057 0.000 9 0 no 0.000 0 0
1 160 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 GLY QA 81 no 7.1 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 165 LYS QB 34 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.045 0 0
1 165 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 166 MET QB 3 no 78.6 95.0 0.061 0.064 0.003 20 4 no 0.156 0 0
1 166 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 167 GLY QA 23 no 100.0 99.1 1.147 1.157 0.010 13 1 no 0.300 0 0
1 169 LEU QB 33 no 28.6 70.6 0.011 0.015 0.004 10 2 no 0.139 0 0
1 169 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 170 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 171 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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