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 |
|
|
646457 |
6vti   |
30722 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vti
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_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 0.270
_Stereo_assign_list.Total_e_high_states 26.130
_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 1 MET QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 1 MET QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASP QB 102 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0
1 8 PRO QB 65 no 90.0 100.0 0.475 0.475 0.000 9 2 no 0.020 0 0
1 8 PRO QG 84 no 60.0 99.9 0.254 0.254 0.000 7 2 no 0.064 0 0
1 9 LYS QB 81 no 100.0 99.5 0.016 0.016 0.000 7 0 no 0.040 0 0
1 9 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 10 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QG 101 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.158 0 0
1 11 LEU QB 39 no 100.0 99.8 0.311 0.312 0.001 13 4 no 0.102 0 0
1 11 LEU QD 78 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.365 0 0
1 12 LEU QB 48 no 100.0 100.0 1.153 1.153 0.000 11 2 no 0.040 0 0
1 12 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.018 0 0
1 15 LEU QD 22 no 0.0 0.0 0.000 0.016 0.016 16 4 no 0.301 0 0
1 16 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 38 no 100.0 100.0 0.748 0.748 0.000 13 4 no 0.048 0 0
1 19 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 22 ASP QB 100 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 24 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 25 VAL QG 28 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.088 0 0
1 26 LYS QG 57 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.168 0 0
1 27 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 12 no 100.0 0.0 0.000 0.003 0.003 20 8 no 0.124 0 0
1 29 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 56 no 90.0 100.0 0.139 0.139 0.000 10 0 no 0.000 0 0
1 33 LYS QE 109 no 100.0 0.0 0.000 0.013 0.013 6 4 no 0.301 0 0
1 34 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 MET QG 24 no 95.0 100.0 0.776 0.776 0.000 15 0 no 0.063 0 0
1 39 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 39 LYS QE 108 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.121 0 0
1 39 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 37 no 100.0 99.1 0.259 0.261 0.002 13 0 no 0.210 0 0
1 42 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 50 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QD 145 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.359 0 0
1 53 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 47 no 100.0 100.0 0.856 0.856 0.000 11 0 no 0.000 0 0
1 55 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.071 0 0
1 56 GLN QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QB 132 no 95.0 98.2 0.433 0.441 0.008 3 1 no 0.399 0 0
1 60 PRO QD 64 no 100.0 97.8 0.596 0.609 0.013 9 0 no 0.174 0 0
1 61 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 VAL QG 55 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.070 0 0
1 63 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LEU QD 45 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.122 0 0
1 64 VAL QG 14 no 100.0 99.9 2.597 2.600 0.003 19 1 no 0.101 0 0
1 65 LYS QD 107 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.124 0 0
1 65 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 66 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 67 ILE QG 25 no 100.0 100.0 0.776 0.776 0.000 15 4 no 0.000 0 0
1 68 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.022 0 0
1 71 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 72 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.054 0 0
1 75 LEU QD 43 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.175 0 0
1 76 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 81 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 83 LYS QB 29 no 100.0 100.0 0.438 0.438 0.000 14 2 no 0.056 0 0
1 83 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 83 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASN QB 71 no 100.0 100.0 0.992 0.993 0.000 8 2 no 0.044 0 0
1 86 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 ASN QB 93 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.144 0 0
1 87 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 88 ILE QG 82 no 100.0 100.0 0.353 0.353 0.000 7 1 no 0.000 0 0
1 89 PRO QB 103 no 100.0 96.2 0.472 0.491 0.019 6 1 no 0.224 0 0
1 89 PRO QD 44 no 100.0 99.9 0.479 0.479 0.000 12 1 no 0.075 0 0
1 89 PRO QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 59 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.095 0 0
1 90 LEU QD 2 no 100.0 0.0 0.000 0.006 0.006 26 4 no 0.165 0 0
1 91 LEU QB 9 no 70.0 92.3 0.061 0.066 0.005 21 8 no 0.194 0 0
1 91 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.019 0 0
1 92 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 GLN QE 21 no 90.0 97.9 0.567 0.579 0.012 17 5 no 0.173 0 0
1 92 GLN QG 8 no 100.0 99.1 1.380 1.393 0.013 21 5 no 0.159 0 0
1 93 GLN QE 34 no 90.0 99.8 0.489 0.491 0.001 14 7 no 0.116 0 0
1 94 ILE QG 53 no 95.0 100.0 0.228 0.228 0.000 10 0 no 0.004 0 0
1 95 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 LEU QD 31 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.094 0 0
1 96 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.027 0 0
1 96 LEU QD 6 no 95.0 0.0 0.000 0.003 0.003 24 8 no 0.118 0 0
1 98 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.047 0 0
1 99 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.017 0 0
1 99 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
1 99 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.014 0 0
1 102 PRO QB 139 no 65.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 102 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QD 42 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.191 0 0
1 105 VAL QG 26 no 100.0 0.0 0.000 0.007 0.007 14 0 no 0.215 0 0
1 106 ASP QB 52 no 100.0 100.0 0.594 0.594 0.000 10 0 no 0.035 0 0
1 108 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 108 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 30 12 no 0.090 0 0
1 109 LYS QB 51 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.196 0 0
1 110 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 110 GLN QE 83 no 100.0 99.7 0.247 0.248 0.001 7 2 no 0.102 0 0
1 110 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 112 ASN QB 80 no 100.0 99.9 0.931 0.932 0.001 7 0 no 0.114 0 0
1 112 ASN QD 137 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 115 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 LEU QD 50 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.159 0 0
1 117 VAL QG 4 no 100.0 0.0 0.000 0.002 0.002 24 4 no 0.130 0 0
1 118 LYS QB 68 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.124 0 0
1 118 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 GLN QG 88 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 120 LEU QD 17 no 100.0 0.0 0.000 0.012 0.012 18 4 no 0.251 0 0
1 122 LYS QB 36 no 100.0 98.9 1.113 1.125 0.013 13 0 no 0.222 0 0
1 122 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 123 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 126 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 127 GLU QB 79 no 100.0 100.0 0.603 0.603 0.000 7 0 no 0.000 0 0
1 128 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLU QG 86 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 129 LEU QB 15 no 100.0 99.9 0.782 0.783 0.001 19 6 no 0.110 0 0
1 129 LEU QD 3 no 100.0 0.0 0.000 0.005 0.005 26 12 no 0.194 0 0
1 130 ARG QB 63 no 100.0 100.0 0.147 0.147 0.000 9 0 no 0.000 0 0
1 130 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ARG QG 67 no 70.0 99.0 0.545 0.550 0.005 8 0 no 0.322 0 0
1 132 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 132 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.027 0 0
1 136 LEU QB 10 no 100.0 100.0 1.179 1.179 0.000 20 2 no 0.033 0 0
1 136 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.088 0 0
1 137 VAL QG 66 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.159 0 0
1 139 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 TRP QB 41 no 100.0 100.0 1.354 1.354 0.000 12 0 no 0.018 0 0
1 141 MET QB 35 no 100.0 100.0 1.012 1.012 0.000 13 0 no 0.000 0 0
1 141 MET QG 40 no 90.0 94.1 0.117 0.125 0.007 12 0 no 0.163 0 0
1 143 VAL QG 16 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.103 0 0
1 144 ILE QG 11 no 100.0 100.0 1.300 1.301 0.001 20 4 no 0.079 0 0
1 145 ARG QG 62 no 100.0 100.0 1.080 1.080 0.000 9 0 no 0.000 0 0
1 147 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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