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 |
|
|
445869 |
2kkv   |
16373 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_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 0.252
_Stereo_assign_list.Total_e_high_states 4.751
_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 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLU QG 160 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.305 0 0
1 3 ASN QD 159 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.189 0 0
1 4 SER QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 PHE QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 12 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 59 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.133 0 0
1 14 ARG QD 119 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.188 0 0
1 14 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.133 0 0
1 15 GLU QG 117 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.127 0 0
1 16 TRP QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 19 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.013 0 0
1 21 LYS QD 26 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.178 0 0
1 21 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 21 LYS QG 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 22 ARG QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QD 111 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.178 0 0
1 22 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 23 TRP QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 26 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 HIS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 28 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QD 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 30 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
1 32 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 33 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QD 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 33 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QB 63 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 35 LEU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.164 0 0
1 36 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 37 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.082 0 0
1 37 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 ILE QG 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0
1 41 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 41 PRO QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 HIS QB 43 no 20.0 100.0 0.459 0.459 0.000 7 2 no 0.048 0 0
1 43 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 45 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 47 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 49 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 49 ARG QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 GLN QG 98 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.266 0 0
1 51 LEU QB 125 no 100.0 99.8 1.502 1.505 0.003 3 0 no 0.139 0 0
1 51 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.021 0 0
1 52 LYS QB 29 no 100.0 99.4 0.401 0.404 0.002 9 4 no 0.134 0 0
1 52 LYS QD 15 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.041 0 0
1 52 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 52 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 55 HIS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.038 0 0
1 56 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 57 LEU QB 42 no 100.0 100.0 0.511 0.511 0.000 7 0 no 0.024 0 0
1 57 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 59 PRO QB 62 no 100.0 99.5 0.025 0.025 0.000 6 2 no 0.243 0 0
1 59 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.026 0 0
1 61 LYS QD 23 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.253 0 0
1 61 LYS QE 65 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.324 0 0
1 61 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QB 38 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.150 0 0
1 62 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 1 no 100.0 0.0 0.000 0.001 0.001 34 24 no 0.089 0 0
1 64 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 10 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.101 0 0
1 68 LYS QD 37 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.089 0 0
1 68 LYS QE 7 no 100.0 0.0 0.000 0.003 0.003 18 12 no 0.086 0 0
1 68 LYS QG 36 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.346 0 0
1 69 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.013 0 0
1 73 GLN QB 13 no 0.0 0.0 0.000 0.022 0.022 14 8 no 0.178 0 0
1 73 GLN QE 12 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.065 0 0
1 73 GLN QG 35 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.140 0 0
1 74 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 74 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QB 52 no 90.0 100.0 1.468 1.468 0.000 6 0 no 0.019 0 0
1 75 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 76 GLN QB 20 no 100.0 87.1 0.134 0.153 0.020 11 2 no 0.193 0 0
1 76 GLN QG 18 no 100.0 0.0 0.000 0.012 0.012 12 6 no 0.265 0 0
1 77 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QB 51 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 78 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 78 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.057 0 0
1 82 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 MET QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 84 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 88 GLN QB 22 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.100 0 0
1 88 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 89 ASN QD 34 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.117 0 0
1 90 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 92 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 93 ASP QB 64 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.216 0 0
1 94 SER QB 19 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.216 0 0
1 95 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 ASN QD 81 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.352 0 0
1 96 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.040 0 0
1 96 PRO QD 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 96 PRO QG 30 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 98 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 100 MET QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 100 MET QG 11 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.111 0 0
1 102 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 76 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.204 0 0
1 104 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.054 0 0
1 105 SER QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.135 0 0
1 108 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 108 LYS QD 46 no 0.0 0.0 0.000 0.020 0.020 6 0 no 0.304 0 0
1 108 LYS QE 21 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.352 0 0
1 108 LYS QG 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 110 ARG QB 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.154 0 0
1 110 ARG QD 45 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.175 0 0
1 110 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 111 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PRO QD 130 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.201 0 0
1 113 PRO QG 129 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.200 0 0
1 114 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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