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 |
|
|
533588 |
2kw6   |
16808 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kw6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_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 0.081
_Stereo_assign_list.Total_e_high_states 49.710
_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 12 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QE 146 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.089 0 0
1 12 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 45 no 90.0 100.0 0.109 0.109 0.000 7 0 no 0.000 0 0
1 15 GLU QB 38 no 100.0 99.7 1.071 1.074 0.003 9 3 no 0.155 0 0
1 15 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LEU QB 9 no 100.0 100.0 1.575 1.576 0.000 17 8 no 0.053 0 0
1 16 LEU QD 2 no 100.0 100.0 3.947 3.947 0.000 30 11 no 0.087 0 0
1 17 LEU QB 24 no 100.0 100.0 0.083 0.083 0.000 12 3 no 0.000 0 0
1 17 LEU QD 5 no 100.0 100.0 9.112 9.113 0.001 28 9 no 0.116 0 0
1 19 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QG 96 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.145 0 0
1 22 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 16 no 100.0 99.9 0.593 0.594 0.000 14 6 no 0.067 0 0
1 23 LEU QD 4 no 100.0 99.7 2.583 2.591 0.007 28 7 no 0.156 0 0
1 24 GLY QA 23 no 100.0 100.0 0.148 0.148 0.000 12 0 no 0.000 0 0
1 25 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QB 68 no 100.0 100.0 0.609 0.609 0.000 5 2 no 0.016 0 0
1 26 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QB 27 no 100.0 100.0 1.001 1.001 0.000 11 2 no 0.000 0 0
1 29 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 31 TYR QB 22 no 100.0 100.0 0.310 0.310 0.000 12 0 no 0.028 0 0
1 34 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 35 LYS QB 55 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 32 no 80.0 97.5 0.062 0.064 0.002 10 3 no 0.176 0 0
1 38 MET QG 37 no 90.0 79.9 0.047 0.059 0.012 9 1 no 0.176 0 0
1 39 GLU QG 42 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.229 0 0
1 40 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QD 7 no 100.0 100.0 10.905 10.905 0.000 25 5 no 0.016 0 0
1 42 LYS QB 11 no 100.0 100.0 0.048 0.048 0.000 16 6 no 0.000 0 0
1 42 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 LYS QE 44 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.081 0 0
1 42 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 46 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 51 LEU QD 6 no 100.0 99.9 2.867 2.870 0.004 27 11 no 0.155 0 0
1 52 VAL QG 1 no 100.0 100.0 6.957 6.957 0.001 40 11 no 0.112 0 0
1 53 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 56 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.080 0 0
1 58 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QB 29 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.305 0 0
1 60 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 64 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 TYR QB 46 no 85.0 99.7 0.250 0.250 0.001 7 1 no 0.112 0 0
2 15 GLU QB 30 no 95.0 100.0 0.794 0.794 0.000 10 2 no 0.055 0 0
2 15 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
2 16 LEU QB 12 no 100.0 100.0 0.471 0.471 0.000 16 7 no 0.000 0 0
2 16 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
2 17 LEU QB 25 no 100.0 100.0 0.097 0.097 0.000 12 4 no 0.000 0 0
2 17 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 19 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 ILE QG 39 no 100.0 100.0 0.207 0.207 0.000 8 0 no 0.000 0 0
2 21 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 GLU QG 81 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.190 0 0
2 22 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 LEU QB 15 no 100.0 100.0 0.549 0.549 0.000 14 4 no 0.000 0 0
2 23 LEU QD 3 no 100.0 99.9 2.827 2.830 0.004 28 6 no 0.097 0 0
2 24 GLY QA 20 no 100.0 100.0 0.275 0.275 0.000 12 0 no 0.020 0 0
2 25 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 26 GLU QB 62 no 100.0 100.0 0.585 0.585 0.000 6 2 no 0.021 0 0
2 26 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
2 28 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 PRO QB 26 no 100.0 100.0 1.029 1.029 0.000 11 2 no 0.000 0 0
2 29 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
2 29 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
2 31 TYR QB 19 no 100.0 100.0 0.369 0.369 0.000 12 0 no 0.000 0 0
2 34 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 35 LYS QB 49 no 10.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
2 35 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 LYS QG 31 no 65.0 100.0 0.007 0.007 0.000 10 3 no 0.000 0 0
2 38 MET QG 36 no 90.0 90.4 0.082 0.090 0.009 9 1 no 0.175 0 0
2 39 GLU QG 41 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.253 0 0
2 40 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 41 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
2 42 LYS QB 10 no 95.0 100.0 0.056 0.056 0.000 16 6 no 0.000 0 0
2 42 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 42 LYS QE 43 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.076 0 0
2 42 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 46 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 47 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 49 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 49 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 50 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
2 51 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.169 0 0
2 52 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
2 53 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 ARG QD 59 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.116 0 0
2 54 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 54 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 56 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.038 0 0
2 58 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 GLU QB 28 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.205 0 0
2 60 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 61 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 61 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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