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 |
|
|
529553 |
2lnd   |
18161 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 157
_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 0.109
_Stereo_assign_list.Total_e_high_states 208.025
_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 2 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 3 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 3 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 LYS QE 22 no 100.0 0.0 0.000 0.002 0.002 16 12 no 0.186 0 0
1 3 LYS QG 20 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.125 0 0
1 4 VAL QG 5 no 100.0 100.0 6.403 6.403 0.001 58 15 no 0.099 0 0
1 5 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 5 LEU QD 3 no 100.0 100.0 26.216 26.218 0.003 67 24 no 0.126 0 0
1 6 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 6 LEU QD 1 no 100.0 100.0 10.259 10.260 0.001 70 26 no 0.077 0 0
1 7 VAL QG 2 no 100.0 100.0 19.546 19.554 0.008 67 23 no 0.212 0 0
1 8 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 9 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 11 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.071 0 0
1 13 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ASN QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 16 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 17 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 8 no 100.0 100.0 15.588 15.589 0.000 55 10 no 0.053 0 0
1 19 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 19 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 ARG QG 66 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.124 0 0
1 23 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 24 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ASN QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 27 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 31 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 32 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 32 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.051 0 0
1 32 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QE 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ASP QB 51 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.222 0 0
1 40 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 41 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QG 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.162 0 0
1 42 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 43 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 44 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 45 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 47 MET QB 110 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 47 MET QG 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 48 LYS QB 55 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.122 0 0
1 48 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.072 0 0
1 48 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 49 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 50 ASN QD 145 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.165 0 0
1 52 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QE 78 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.171 0 0
1 52 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QB 91 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 53 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.054 0 0
1 53 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 54 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 54 LEU QD 16 no 100.0 99.8 12.374 12.393 0.020 35 9 no 0.316 0 0
1 55 VAL QG 10 no 100.0 99.9 10.857 10.866 0.009 48 11 no 0.131 0 0
1 56 VAL QG 4 no 100.0 100.0 8.360 8.360 0.000 60 15 no 0.000 0 0
1 57 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.052 0 0
1 58 VAL QG 14 no 100.0 100.0 9.928 9.930 0.002 39 5 no 0.121 0 0
1 59 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 59 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 60 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 71 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.170 0 0
1 66 VAL QG 13 no 100.0 99.9 9.046 9.051 0.005 43 13 no 0.252 0 0
1 67 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 67 ASN QD 42 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.252 0 0
1 68 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 69 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 70 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 70 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.014 0 0
1 70 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.077 0 0
1 75 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 75 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 76 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 76 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.095 0 0
1 77 GLY QA 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 VAL QG 7 no 100.0 100.0 20.213 20.213 0.000 56 10 no 0.031 0 0
1 79 SER QB 43 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.125 0 0
1 80 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ASP QB 37 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.111 0 0
1 82 VAL QG 15 no 100.0 100.0 14.827 14.827 0.000 35 6 no 0.027 0 0
1 83 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 83 LEU QD 11 no 100.0 100.0 11.975 11.977 0.001 46 13 no 0.091 0 0
1 84 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 84 LYS QE 28 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 84 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 87 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 88 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 88 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 89 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 90 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 90 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.037 0 0
1 91 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.029 0 0
1 91 LEU QD 9 no 100.0 100.0 13.216 13.217 0.002 50 15 no 0.150 0 0
1 93 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 VAL QG 12 no 100.0 100.0 11.129 11.133 0.005 45 7 no 0.136 0 0
1 96 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QD 83 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.147 0 0
1 96 ARG QG 46 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.112 0 0
1 97 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 99 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 99 LEU QD 6 no 100.0 100.0 6.248 6.249 0.000 58 16 no 0.073 0 0
1 100 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 GLY QA 106 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.149 0 0
1 104 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 105 LEU QB 105 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.092 0 0
1 105 LEU QD 18 no 100.0 99.3 1.732 1.744 0.012 21 10 no 0.254 0 0
1 106 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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