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 |
|
|
646855 |
6qs0   |
34361 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qs0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 0.373
_Stereo_assign_list.Total_e_high_states 55.596
_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 6 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.059 0 0
1 7 LEU QB 136 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.088 0 0
1 8 GLU QG 135 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.138 0 0
1 9 LYS QG 109 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.120 0 0
1 10 LEU QB 71 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.165 0 0
1 10 LEU QD 15 no 100.0 0.0 0.000 0.016 0.016 14 8 no 0.163 0 0
1 11 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 14 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 14 LEU QD 69 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 16 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 16 LEU QD 67 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.141 0 0
1 17 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QD 12 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.221 0 0
1 20 GLU QB 106 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.151 0 0
1 20 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.130 0 0
1 21 LYS QG 134 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 22 GLU QB 133 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.184 0 0
1 24 LEU QB 66 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.161 0 0
1 26 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 27 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 27 LEU QD 64 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.104 0 0
1 29 ASN QB 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 29 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 28 8 no 0.107 0 0
1 31 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.065 0 0
1 31 LEU QD 3 no 100.0 0.0 0.000 0.008 0.008 24 8 no 0.118 0 0
1 32 LYS QE 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 32 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 34 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QD 101 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.158 0 0
1 34 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 35 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 36 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 ASP QB 8 no 100.0 0.0 0.000 0.010 0.010 14 0 no 0.126 0 0
1 38 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 39 ASN QB 75 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.109 0 0
1 39 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 19 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.097 0 0
1 41 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 LEU QB 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0
1 42 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 44 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 44 PHE QD 4 no 100.0 100.0 28.163 28.168 0.005 20 4 no 0.136 0 0
1 45 LYS QG 21 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.172 0 0
1 46 ASN QD 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.149 0 0
1 47 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 51 GLU QG 95 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.309 0 0
1 53 LYS QB 35 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.112 0 0
1 53 LYS QG 60 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.158 0 0
1 54 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QE 46 no 100.0 0.0 0.000 0.003 0.003 8 8 no 0.101 0 0
1 59 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 60 LYS QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 61 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.049 0 0
1 61 PHE QD 38 no 100.0 99.9 27.059 27.080 0.021 8 2 no 0.188 0 0
1 62 LEU QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 62 LEU QD 110 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.119 0 0
1 64 GLU QB 91 no 0.0 0.0 0.000 0.023 0.023 4 0 no 0.179 0 0
1 64 GLU QG 126 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 65 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 65 LEU QD 1 no 100.0 0.0 0.000 0.003 0.003 34 16 no 0.148 0 0
1 66 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 66 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 67 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ASP QB 88 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.231 0 0
1 69 GLU QB 55 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.065 0 0
1 70 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QD 87 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.160 0 0
1 71 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 53 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.105 0 0
1 73 LEU QB 25 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.333 0 0
1 73 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 74 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 43 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.258 0 0
1 77 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 78 LYS QD 32 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.170 0 0
1 80 ASN QB 31 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.189 0 0
1 80 ASN QD 6 no 0.0 0.0 0.000 0.009 0.009 16 4 no 0.258 0 0
1 81 LYS QB 42 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.085 0 0
1 81 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 LYS QE 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 81 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASP QB 52 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.120 0 0
1 83 LYS QB 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 83 LYS QG 120 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.290 0 0
1 84 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LYS QD 23 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.153 0 0
1 85 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QG 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.105 0 0
1 86 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 87 ASP QB 49 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.210 0 0
1 88 PRO QB 119 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0
1 88 PRO QD 48 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0
1 88 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 91 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 91 LEU QD 10 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.153 0 0
1 92 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 94 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 95 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 LYS QG 17 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.081 0 0
1 96 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 97 ILE QG 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.141 0 0
1 98 LEU QB 18 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.153 0 0
1 98 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 SER QB 115 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.121 0 0
1 101 GLY QA 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 102 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.054 0 0
1 104 GLY QA 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 106 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 107 ASN QD 79 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.125 0 0
1 108 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASP QB 20 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.250 0 0
1 111 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 115 LEU QB 14 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.142 0 0
1 115 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 116 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.044 0 0
1 117 LYS QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 118 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.062 0 0
1 119 LYS QG 113 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.165 0 0
1 120 ASP QB 27 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.117 0 0
1 122 ILE QG 112 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.276 0 0
stop_
save_
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