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 |
|
|
440492 |
2k8y   |
15981 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 7.617
_Stereo_assign_list.Total_e_high_states 117.449
_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 4 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 5 PRO QG 96 no 60.0 100.0 0.090 0.090 0.000 3 1 no 0.000 0 0
1 6 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ILE QG 24 no 100.0 70.0 4.974 7.103 2.130 12 2 no 0.000 0 0
1 12 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 15 ARG QB 44 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.133 0 0
1 16 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 ASN QD 14 no 60.0 97.5 0.050 0.051 0.001 16 3 no 0.085 0 0
1 18 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ILE QG 41 no 100.0 100.0 0.261 0.261 0.000 9 2 no 0.000 0 0
1 21 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 48 no 100.0 100.0 0.097 0.097 0.000 7 3 no 0.000 0 0
1 23 LEU QD 3 no 100.0 100.0 1.074 1.074 0.000 26 9 no 0.033 0 0
1 24 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 LYS QB 86 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
1 27 PHE QD 11 no 100.0 100.0 9.111 9.111 0.000 17 3 no 0.000 0 0
1 27 PHE QE 40 no 100.0 100.0 3.648 3.648 0.000 9 2 no 0.002 0 0
1 30 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 31 ASN QB 35 no 100.0 100.0 0.719 0.719 0.000 9 0 no 0.000 0 0
1 31 ASN QD 20 no 100.0 99.8 1.275 1.277 0.003 14 4 no 0.079 0 0
1 34 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 35 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 39 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 HIS QB 17 no 40.0 100.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 41 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 LEU QB 22 no 100.0 99.8 1.121 1.123 0.002 13 3 no 0.124 0 0
1 42 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.012 0 0
1 46 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QE 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 47 GLN QG 84 no 100.0 100.0 0.079 0.079 0.000 4 0 no 0.000 0 0
1 49 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 49 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QB 119 no 30.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 53 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QD 131 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 PHE QE 19 no 100.0 100.0 15.260 15.260 0.000 14 2 no 0.007 0 0
1 59 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 64 no 30.0 100.0 0.008 0.008 0.000 6 2 no 0.000 0 0
1 63 LEU QD 2 no 100.0 100.0 1.111 1.111 0.000 27 3 no 0.000 0 0
1 64 VAL QG 12 no 100.0 0.0 0.000 0.021 0.021 16 0 no 0.276 0 0
1 67 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QD 116 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.150 0 0
1 71 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 GLY QA 38 no 10.0 97.7 0.002 0.002 0.000 9 1 no 0.015 0 0
1 82 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLY QA 37 no 100.0 100.0 0.123 0.123 0.000 9 1 no 0.000 0 0
1 85 ASN QB 94 no 100.0 99.6 0.464 0.465 0.002 3 0 no 0.069 0 0
1 85 ASN QD 63 no 100.0 99.4 0.892 0.898 0.006 6 2 no 0.153 0 0
1 86 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 87 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 88 LEU QB 70 no 50.0 100.0 0.128 0.128 0.000 5 3 no 0.021 0 0
1 88 LEU QD 9 no 100.0 0.0 0.000 2.509 2.509 20 4 no 0.214 0 0
1 90 CYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.043 0 0
1 94 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 PHE QB 13 no 60.0 100.0 0.002 0.002 0.000 16 2 no 0.000 0 0
1 96 PHE QD 6 yes 100.0 100.0 17.000 17.003 0.002 21 5 no 0.095 0 0
1 96 PHE QE 21 yes 100.0 100.0 9.740 9.740 0.000 13 2 no 0.000 0 0
1 98 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ILE QG 46 no 100.0 100.0 0.004 0.004 0.000 8 1 no 0.000 0 0
1 100 TYR QD 23 yes 100.0 100.0 7.083 7.083 0.000 12 2 no 0.039 0 0
1 100 TYR QE 28 yes 100.0 100.0 11.862 11.863 0.000 11 4 no 0.032 0 0
1 101 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 LEU QB 8 no 100.0 94.4 0.000 0.000 0.000 21 7 no 0.043 0 0
1 102 LEU QD 25 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.143 0 0
1 103 ILE QG 36 no 60.0 100.0 0.055 0.055 0.000 9 1 no 0.000 0 0
1 104 GLY QA 95 no 100.0 100.0 0.331 0.331 0.000 3 1 no 0.000 0 0
1 105 GLY QA 61 no 40.0 100.0 0.011 0.011 0.000 6 1 no 0.000 0 0
1 106 GLU QG 52 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.192 0 0
1 107 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 109 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LEU QB 45 no 100.0 100.0 1.943 1.943 0.000 8 1 no 0.000 0 0
1 112 LEU QD 4 no 30.0 99.9 0.123 0.124 0.000 24 3 no 0.039 0 0
1 113 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ILE QG 26 no 50.0 100.0 0.026 0.026 0.000 11 0 no 0.000 0 0
1 115 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 116 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QB 42 no 80.0 100.0 0.107 0.107 0.000 8 0 no 0.000 0 0
1 119 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QB 39 no 10.0 100.0 0.012 0.012 0.000 9 2 no 0.000 0 0
1 121 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 126 PHE QB 18 no 100.0 99.9 0.368 0.369 0.000 14 1 no 0.057 0 0
1 126 PHE QD 27 yes 100.0 99.9 7.131 7.135 0.004 11 1 no 0.114 0 0
1 126 PHE QE 7 yes 100.0 100.0 12.401 12.401 0.000 21 7 no 0.000 0 0
1 127 LYS QB 93 no 100.0 100.0 0.063 0.063 0.000 3 0 no 0.000 0 0
1 129 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PHE QD 69 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 133 ASN QD 10 no 20.0 40.9 0.007 0.016 0.010 19 4 no 0.147 0 0
1 134 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.083 0 0
1 136 GLU QB 68 no 60.0 100.0 0.382 0.382 0.000 5 0 no 0.035 0 0
1 138 VAL QG 1 no 80.0 19.1 0.684 3.583 2.900 42 6 no 0.086 0 0
1 139 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LEU QD 5 no 100.0 0.0 0.000 0.002 0.002 22 4 no 0.096 0 0
1 140 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 LYS QB 97 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.212 0 0
stop_
save_
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